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 3fek_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKVSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI DTMTADDVVC TKVFVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 2 N N -0.631 118.087 118.700 0.031 0.000 2.825 2 N HA 0.280 5.018 4.740 -0.004 0.000 0.253 2 N C -0.872 174.746 175.510 0.179 0.000 1.426 2 N CA -0.681 52.456 53.050 0.145 0.000 0.851 2 N CB 0.813 39.400 38.487 0.166 0.000 1.470 2 N HN 0.150 nan 8.380 nan 0.000 0.517 3 F N 0.349 120.494 119.950 0.325 0.000 2.749 3 F HA 0.274 4.799 4.527 -0.004 0.000 0.300 3 F C 1.112 177.219 175.800 0.511 0.000 1.103 3 F CA -0.111 58.154 58.000 0.441 0.000 1.342 3 F CB 0.296 39.569 39.000 0.454 0.000 1.098 3 F HN 0.269 nan 8.300 nan 0.000 0.586 4 S N 0.425 116.397 115.700 0.454 0.000 2.549 4 S HA 0.535 5.002 4.470 -0.004 0.000 0.283 4 S C 0.566 175.304 174.600 0.230 0.000 1.320 4 S CA 0.409 58.796 58.200 0.312 0.000 1.058 4 S CB 0.543 63.832 63.200 0.149 0.000 0.882 4 S HN 0.557 nan 8.310 nan 0.000 0.498 5 G N 2.960 111.868 108.800 0.180 0.000 2.369 5 G HA2 0.050 4.007 3.960 -0.004 0.000 0.293 5 G HA3 0.050 4.007 3.960 -0.004 0.000 0.293 5 G C -1.991 172.852 174.900 -0.095 0.000 1.301 5 G CA -1.047 44.000 45.100 -0.088 0.000 0.913 5 G HN 0.551 nan 8.290 nan 0.000 0.540 6 N N -0.174 118.381 118.700 -0.243 0.000 2.421 6 N HA 0.561 5.298 4.740 -0.004 0.000 0.285 6 N C -1.331 174.029 175.510 -0.249 0.000 1.027 6 N CA 0.003 52.985 53.050 -0.114 0.000 0.918 6 N CB 1.518 39.972 38.487 -0.055 0.000 1.152 6 N HN 0.464 nan 8.380 nan 0.000 0.485 7 W N 1.625 122.938 121.300 0.021 0.000 2.702 7 W HA 0.381 5.039 4.660 -0.003 0.000 0.331 7 W C 0.254 176.878 176.519 0.175 0.000 1.049 7 W CA -0.846 56.540 57.345 0.069 0.000 1.230 7 W CB 1.504 30.932 29.460 -0.053 0.000 1.408 7 W HN 0.295 nan 8.180 nan 0.000 0.492 8 K N 3.032 123.717 120.400 0.475 0.000 2.316 8 K HA 0.716 5.033 4.320 -0.004 0.000 0.251 8 K C -1.033 175.779 176.600 0.354 0.000 0.934 8 K CA -0.854 55.652 56.287 0.365 0.000 0.802 8 K CB 2.566 35.167 32.500 0.169 0.000 1.171 8 K HN 0.643 nan 8.250 nan 0.000 0.426 9 I N 4.291 124.949 120.570 0.146 0.000 2.575 9 I HA 0.080 4.247 4.170 -0.004 0.000 0.285 9 I C 0.689 176.693 176.117 -0.188 0.000 1.085 9 I CA -0.427 60.666 61.300 -0.345 0.000 1.403 9 I CB 0.685 38.414 38.000 -0.452 0.000 1.409 9 I HN 0.908 nan 8.210 nan 0.000 0.557 10 I N 3.404 123.829 120.570 -0.243 0.000 4.456 10 I HA 0.416 4.584 4.170 -0.004 0.000 0.329 10 I C -0.107 175.931 176.117 -0.132 0.000 1.313 10 I CA -0.213 61.014 61.300 -0.122 0.000 1.205 10 I CB 0.251 38.225 38.000 -0.042 0.000 1.179 10 I HN 0.332 nan 8.210 nan 0.000 0.419 11 R N 1.124 121.501 120.500 -0.204 0.000 2.668 11 R HA 0.658 4.995 4.340 -0.004 0.000 0.272 11 R C -1.381 174.804 176.300 -0.192 0.000 1.019 11 R CA -0.525 55.487 56.100 -0.147 0.000 0.894 11 R CB 1.918 32.161 30.300 -0.095 0.000 1.228 11 R HN 0.122 nan 8.270 nan 0.000 0.460 12 S N 1.206 116.832 115.700 -0.122 0.000 2.668 12 S HA 0.447 4.915 4.470 -0.004 0.000 0.277 12 S C -1.491 173.091 174.600 -0.030 0.000 1.170 12 S CA -0.561 57.575 58.200 -0.106 0.000 0.994 12 S CB 0.956 64.082 63.200 -0.122 0.000 1.051 12 S HN 0.393 nan 8.310 nan 0.000 0.484 13 E N 2.973 123.173 120.200 -0.000 0.000 2.246 13 E HA 0.376 4.723 4.350 -0.004 0.000 0.266 13 E C -0.320 176.323 176.600 0.071 0.000 0.880 13 E CA -0.504 55.914 56.400 0.031 0.000 0.762 13 E CB 1.578 31.288 29.700 0.017 0.000 1.180 13 E HN 0.794 nan 8.360 nan 0.000 0.416 14 N N 1.162 119.911 118.700 0.083 0.000 2.901 14 N HA -0.219 4.519 4.740 -0.004 0.000 0.248 14 N C 0.270 175.871 175.510 0.150 0.000 1.044 14 N CA 0.406 53.509 53.050 0.088 0.000 0.847 14 N CB -1.431 37.095 38.487 0.065 0.000 1.127 14 N HN 0.487 nan 8.380 nan 0.000 0.562 15 F N 1.334 121.283 119.950 -0.001 0.000 2.146 15 F HA 0.083 4.607 4.527 -0.005 0.000 0.298 15 F C 2.213 178.014 175.800 0.002 0.000 1.096 15 F CA 2.151 60.153 58.000 0.002 0.000 1.275 15 F CB -0.271 38.730 39.000 0.000 0.000 1.008 15 F HN 0.322 nan 8.300 nan 0.000 0.480 16 E N -0.156 119.993 120.200 -0.086 0.000 2.110 16 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 16 E C 2.005 178.512 176.600 -0.156 0.000 0.988 16 E CA 1.298 57.577 56.400 -0.202 0.000 0.804 16 E CB -0.063 29.585 29.700 -0.086 0.000 0.745 16 E HN 0.371 nan 8.360 nan 0.000 0.458 17 E N 0.516 120.673 120.200 -0.071 0.000 2.150 17 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 17 E C 2.183 178.748 176.600 -0.057 0.000 0.985 17 E CA 0.453 56.824 56.400 -0.049 0.000 0.814 17 E CB -0.231 29.462 29.700 -0.012 0.000 0.752 17 E HN 0.278 nan 8.360 nan 0.000 0.466 18 L N 0.830 122.019 121.223 -0.056 0.000 2.017 18 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 18 L C 2.305 179.115 176.870 -0.100 0.000 1.073 18 L CA 1.394 56.211 54.840 -0.038 0.000 0.745 18 L CB -0.376 41.708 42.059 0.041 0.000 0.894 18 L HN 0.060 nan 8.230 nan 0.000 0.432 19 L N -0.651 120.440 121.223 -0.220 0.000 2.093 19 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 19 L C 2.617 179.410 176.870 -0.129 0.000 1.085 19 L CA 1.540 56.254 54.840 -0.211 0.000 0.755 19 L CB -0.673 41.180 42.059 -0.343 0.000 0.904 19 L HN 0.315 nan 8.230 nan 0.000 0.435 20 K N 0.551 120.881 120.400 -0.117 0.000 2.097 20 K HA -0.168 4.149 4.320 -0.004 0.000 0.206 20 K C 1.977 178.545 176.600 -0.053 0.000 1.049 20 K CA 1.747 57.989 56.287 -0.076 0.000 0.933 20 K CB -0.019 32.443 32.500 -0.064 0.000 0.717 20 K HN 0.308 nan 8.250 nan 0.000 0.442 21 V N -0.848 119.038 119.914 -0.047 0.000 2.970 21 V HA -0.026 4.091 4.120 -0.004 0.000 0.260 21 V C 1.495 177.573 176.094 -0.028 0.000 1.100 21 V CA 1.112 63.394 62.300 -0.030 0.000 1.122 21 V CB -0.357 31.454 31.823 -0.020 0.000 0.721 21 V HN 0.196 nan 8.190 nan 0.000 0.483 22 L N 1.214 122.416 121.223 -0.036 0.000 2.592 22 L HA 0.509 4.846 4.340 -0.004 0.000 0.227 22 L C 1.848 178.700 176.870 -0.031 0.000 1.127 22 L CA 0.710 55.532 54.840 -0.030 0.000 0.884 22 L CB -0.247 41.794 42.059 -0.030 0.000 1.065 22 L HN 0.603 nan 8.230 nan 0.000 0.457 23 G N -0.131 108.648 108.800 -0.036 0.000 2.157 23 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.239 23 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.239 23 G C 0.237 175.115 174.900 -0.036 0.000 0.982 23 G CA -0.069 45.013 45.100 -0.031 0.000 0.650 23 G HN 0.070 nan 8.290 nan 0.000 0.527 24 V N 2.989 122.874 119.914 -0.048 0.000 2.585 24 V HA 0.227 4.344 4.120 -0.004 0.000 0.296 24 V C 1.261 177.326 176.094 -0.049 0.000 1.035 24 V CA -0.081 62.187 62.300 -0.052 0.000 1.084 24 V CB 0.616 32.394 31.823 -0.075 0.000 0.953 24 V HN 0.664 nan 8.190 nan 0.000 0.483 25 N N 3.997 122.675 118.700 -0.038 0.000 2.444 25 N HA 0.083 4.821 4.740 -0.004 0.000 0.255 25 N C 1.010 176.498 175.510 -0.036 0.000 1.255 25 N CA -0.547 52.483 53.050 -0.032 0.000 0.933 25 N CB 1.749 40.222 38.487 -0.023 0.000 1.143 25 N HN 0.350 nan 8.380 nan 0.000 0.453 26 V N 1.390 121.286 119.914 -0.030 0.000 2.407 26 V HA -0.233 3.884 4.120 -0.004 0.000 0.248 26 V C 2.254 178.331 176.094 -0.027 0.000 1.055 26 V CA 1.523 63.804 62.300 -0.031 0.000 1.049 26 V CB -0.538 31.270 31.823 -0.024 0.000 0.662 26 V HN 0.677 nan 8.190 nan 0.000 0.455 27 M N -0.638 118.950 119.600 -0.020 0.000 2.132 27 M HA -0.073 4.404 4.480 -0.004 0.000 0.263 27 M C 2.115 178.406 176.300 -0.016 0.000 1.065 27 M CA 1.821 57.113 55.300 -0.015 0.000 1.122 27 M CB -1.247 31.347 32.600 -0.010 0.000 1.365 27 M HN 0.308 nan 8.290 nan 0.000 0.411 28 L N -1.059 120.152 121.223 -0.021 0.000 2.141 28 L HA -0.177 4.161 4.340 -0.004 0.000 0.209 28 L C 2.600 179.447 176.870 -0.037 0.000 1.094 28 L CA 0.895 55.722 54.840 -0.023 0.000 0.763 28 L CB -0.626 41.418 42.059 -0.024 0.000 0.908 28 L HN 0.293 nan 8.230 nan 0.000 0.437 29 R N 0.014 120.481 120.500 -0.056 0.000 2.075 29 R HA -0.110 4.227 4.340 -0.004 0.000 0.232 29 R C 2.330 178.594 176.300 -0.060 0.000 1.126 29 R CA 0.884 56.930 56.100 -0.090 0.000 0.963 29 R CB -0.177 30.062 30.300 -0.101 0.000 0.858 29 R HN 0.205 nan 8.270 nan 0.000 0.435 30 K N 0.968 121.349 120.400 -0.032 0.000 2.025 30 K HA -0.066 4.251 4.320 -0.004 0.000 0.207 30 K C 2.098 178.702 176.600 0.008 0.000 1.049 30 K CA 1.175 57.456 56.287 -0.010 0.000 0.933 30 K CB -0.412 32.085 32.500 -0.006 0.000 0.714 30 K HN 0.215 nan 8.250 nan 0.000 0.438 31 I N 0.988 121.561 120.570 0.006 0.000 2.208 31 I HA -0.290 3.878 4.170 -0.004 0.000 0.245 31 I C 2.331 178.472 176.117 0.039 0.000 1.097 31 I CA 1.382 62.693 61.300 0.019 0.000 1.363 31 I CB -0.335 37.673 38.000 0.014 0.000 1.051 31 I HN 0.057 nan 8.210 nan 0.000 0.413 32 A N 0.044 122.884 122.820 0.034 0.000 1.968 32 A HA -0.088 4.230 4.320 -0.004 0.000 0.217 32 A C 2.408 180.102 177.584 0.184 0.000 1.169 32 A CA 1.181 53.269 52.037 0.086 0.000 0.638 32 A CB -0.725 18.294 19.000 0.033 0.000 0.812 32 A HN 0.230 nan 8.150 nan 0.000 0.446 33 V N -0.139 119.850 119.914 0.126 0.000 2.307 33 V HA -0.227 3.891 4.120 -0.004 0.000 0.245 33 V C 3.053 179.245 176.094 0.163 0.000 1.045 33 V CA 1.909 64.340 62.300 0.219 0.000 1.024 33 V CB -1.085 30.808 31.823 0.116 0.000 0.651 33 V HN 0.594 nan 8.190 nan 0.000 0.449 34 A N -0.084 122.793 122.820 0.095 0.000 1.933 34 A HA -0.083 4.234 4.320 -0.004 0.000 0.218 34 A C 2.383 180.007 177.584 0.068 0.000 1.175 34 A CA 1.932 54.009 52.037 0.067 0.000 0.628 34 A CB -0.716 18.311 19.000 0.045 0.000 0.814 34 A HN 0.568 nan 8.150 nan 0.000 0.444 35 A N -0.564 122.304 122.820 0.079 0.000 2.015 35 A HA 0.280 4.598 4.320 -0.004 0.000 0.219 35 A C 2.093 179.718 177.584 0.068 0.000 1.163 35 A CA 1.666 53.744 52.037 0.068 0.000 0.646 35 A CB -0.558 18.484 19.000 0.070 0.000 0.806 35 A HN 1.091 nan 8.150 nan 0.000 0.448 36 A N 0.027 122.902 122.820 0.093 0.000 2.379 36 A HA 0.327 4.645 4.320 -0.004 0.000 0.236 36 A C 1.946 179.529 177.584 -0.001 0.000 1.272 36 A CA 0.923 52.983 52.037 0.038 0.000 0.886 36 A CB -0.595 18.415 19.000 0.017 0.000 0.962 36 A HN 0.752 nan 8.150 nan 0.000 0.504 37 S N -0.109 115.607 115.700 0.026 0.000 2.428 37 S HA 0.002 4.470 4.470 -0.004 0.000 0.230 37 S C 0.758 175.354 174.600 -0.006 0.000 1.014 37 S CA 0.885 59.089 58.200 0.006 0.000 0.957 37 S CB -0.168 63.045 63.200 0.021 0.000 0.784 37 S HN 0.441 nan 8.310 nan 0.000 0.499 38 K N 2.516 122.925 120.400 0.015 0.000 2.920 38 K HA 0.379 4.696 4.320 -0.004 0.000 0.175 38 K C -2.942 173.690 176.600 0.054 0.000 1.099 38 K CA -1.439 54.866 56.287 0.029 0.000 0.939 38 K CB 1.672 34.189 32.500 0.028 0.000 1.148 38 K HN 0.325 nan 8.250 nan 0.000 0.613 39 P HA 0.196 nan 4.420 nan 0.000 0.276 39 P C -0.836 176.529 177.300 0.109 0.000 1.244 39 P CA -0.556 62.596 63.100 0.085 0.000 0.801 39 P CB 1.222 32.982 31.700 0.100 0.000 1.006 40 A N 1.810 124.672 122.820 0.071 0.000 2.260 40 A HA 0.534 4.852 4.320 -0.004 0.000 0.314 40 A C -0.474 177.135 177.584 0.042 0.000 1.257 40 A CA -0.549 51.530 52.037 0.070 0.000 0.871 40 A CB 0.377 19.407 19.000 0.050 0.000 1.166 40 A HN 0.341 nan 8.150 nan 0.000 0.522 41 V N 2.903 122.850 119.914 0.056 0.000 2.487 41 V HA 0.476 4.594 4.120 -0.004 0.000 0.298 41 V C -0.187 175.959 176.094 0.087 0.000 1.028 41 V CA -0.456 61.831 62.300 -0.021 0.000 0.860 41 V CB 1.612 33.303 31.823 -0.219 0.000 0.991 41 V HN 0.991 nan 8.190 nan 0.000 0.427 42 E N 5.179 125.411 120.200 0.052 0.000 2.224 42 E HA 0.660 5.008 4.350 -0.004 0.000 0.265 42 E C -1.665 175.004 176.600 0.115 0.000 0.878 42 E CA -0.586 55.891 56.400 0.128 0.000 0.759 42 E CB 1.820 31.592 29.700 0.120 0.000 1.164 42 E HN 0.654 nan 8.360 nan 0.000 0.414 43 I N 3.552 124.271 120.570 0.249 0.000 2.509 43 I HA 0.346 4.513 4.170 -0.004 0.000 0.293 43 I C -0.680 175.597 176.117 0.267 0.000 1.020 43 I CA -1.067 60.378 61.300 0.241 0.000 1.088 43 I CB 1.964 40.168 38.000 0.340 0.000 1.267 43 I HN 0.301 nan 8.210 nan 0.000 0.430 44 K N 6.048 126.598 120.400 0.249 0.000 2.483 44 K HA 0.327 4.644 4.320 -0.004 0.000 0.256 44 K C -0.988 175.601 176.600 -0.018 0.000 0.961 44 K CA -0.434 55.938 56.287 0.142 0.000 0.873 44 K CB 1.210 33.795 32.500 0.142 0.000 1.107 44 K HN 0.558 nan 8.250 nan 0.000 0.432 45 Q N 3.234 122.973 119.800 -0.102 0.000 2.293 45 Q HA 0.291 4.629 4.340 -0.004 0.000 0.261 45 Q C -1.018 174.811 176.000 -0.285 0.000 0.960 45 Q CA -0.363 55.175 55.803 -0.443 0.000 0.882 45 Q CB 1.134 29.649 28.738 -0.371 0.000 1.275 45 Q HN 0.617 nan 8.270 nan 0.000 0.445 46 E N 3.477 123.470 120.200 -0.344 0.000 2.437 46 E HA 0.316 4.663 4.350 -0.004 0.000 0.238 46 E C 0.095 176.594 176.600 -0.168 0.000 0.969 46 E CA -0.054 56.234 56.400 -0.186 0.000 0.759 46 E CB 1.241 30.857 29.700 -0.140 0.000 1.283 46 E HN 1.036 nan 8.360 nan 0.000 0.416 47 G N 3.714 112.453 108.800 -0.102 0.000 2.591 47 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.298 47 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.298 47 G C 0.467 175.380 174.900 0.021 0.000 1.195 47 G CA 0.365 45.457 45.100 -0.014 0.000 0.989 47 G HN 0.554 nan 8.290 nan 0.000 0.551 48 D N 1.507 121.976 120.400 0.115 0.000 2.340 48 D HA 0.256 4.894 4.640 -0.004 0.000 0.220 48 D C 0.990 177.346 176.300 0.093 0.000 1.039 48 D CA 1.033 55.193 54.000 0.267 0.000 0.866 48 D CB 0.043 41.028 40.800 0.307 0.000 0.913 48 D HN 0.333 nan 8.370 nan 0.000 0.523 49 T N 0.482 114.941 114.554 -0.158 0.000 2.795 49 T HA 0.426 4.773 4.350 -0.004 0.000 0.282 49 T C -0.287 174.078 174.700 -0.557 0.000 0.980 49 T CA -0.324 61.635 62.100 -0.234 0.000 1.012 49 T CB 0.848 69.621 68.868 -0.158 0.000 0.936 49 T HN -0.205 nan 8.240 nan 0.000 0.457 50 F N 2.099 121.674 119.950 -0.626 0.000 2.551 50 F HA 0.507 5.032 4.527 -0.004 0.000 0.316 50 F C -0.527 174.981 175.800 -0.486 0.000 1.089 50 F CA -1.240 56.353 58.000 -0.680 0.000 0.915 50 F CB 1.609 39.824 39.000 -1.308 0.000 1.186 50 F HN 0.526 nan 8.300 nan 0.000 0.456 51 Y N 4.374 124.563 120.300 -0.184 0.000 2.341 51 Y HA 0.779 5.327 4.550 -0.004 0.000 0.338 51 Y C -1.390 174.496 175.900 -0.023 0.000 0.965 51 Y CA -1.246 56.793 58.100 -0.102 0.000 1.108 51 Y CB 0.982 39.397 38.460 -0.075 0.000 1.180 51 Y HN 0.464 nan 8.280 nan 0.000 0.458 52 I N 7.054 127.282 120.570 -0.570 0.000 2.478 52 I HA 0.374 4.541 4.170 -0.004 0.000 0.287 52 I C -1.101 174.639 176.117 -0.629 0.000 1.042 52 I CA -0.951 60.069 61.300 -0.468 0.000 1.067 52 I CB 2.049 39.913 38.000 -0.226 0.000 1.233 52 I HN 0.536 nan 8.210 nan 0.000 0.431 53 K N 6.048 126.123 120.400 -0.542 0.000 2.323 53 K HA 0.734 5.052 4.320 -0.004 0.000 0.259 53 K C -1.691 174.800 176.600 -0.182 0.000 0.947 53 K CA -0.501 55.583 56.287 -0.339 0.000 0.819 53 K CB 2.084 34.453 32.500 -0.218 0.000 1.109 53 K HN 0.406 nan 8.250 nan 0.000 0.429 54 V N 2.787 122.616 119.914 -0.142 0.000 2.531 54 V HA 0.373 4.491 4.120 -0.004 0.000 0.301 54 V C -0.872 175.191 176.094 -0.052 0.000 1.034 54 V CA -0.738 61.497 62.300 -0.108 0.000 0.865 54 V CB 1.833 33.568 31.823 -0.147 0.000 0.995 54 V HN 0.793 nan 8.190 nan 0.000 0.424 55 S N 2.771 118.459 115.700 -0.020 0.000 2.561 55 S HA 0.701 5.169 4.470 -0.004 0.000 0.303 55 S C 0.171 174.781 174.600 0.016 0.000 1.110 55 S CA -0.602 57.600 58.200 0.004 0.000 1.034 55 S CB 1.953 65.162 63.200 0.015 0.000 1.010 55 S HN 0.985 nan 8.310 nan 0.000 0.482 56 T N -1.147 113.419 114.554 0.020 0.000 2.893 56 T HA 0.369 4.717 4.350 -0.004 0.000 0.281 56 T C 1.700 176.419 174.700 0.031 0.000 1.027 56 T CA 0.101 62.219 62.100 0.030 0.000 0.953 56 T CB 0.028 68.920 68.868 0.039 0.000 1.434 56 T HN 0.513 nan 8.240 nan 0.000 0.597 57 T N -1.323 113.252 114.554 0.034 0.000 2.962 57 T HA -0.056 4.291 4.350 -0.004 0.000 0.270 57 T C 1.619 176.336 174.700 0.029 0.000 1.088 57 T CA 1.366 63.485 62.100 0.031 0.000 1.127 57 T CB -0.729 68.158 68.868 0.031 0.000 0.883 57 T HN 1.013 nan 8.240 nan 0.000 0.493 58 V N -3.311 116.622 119.914 0.031 0.000 3.382 58 V HA 0.558 4.675 4.120 -0.004 0.000 0.296 58 V C 0.360 176.470 176.094 0.027 0.000 1.529 58 V CA -0.830 61.487 62.300 0.028 0.000 1.048 58 V CB -0.459 31.381 31.823 0.029 0.000 0.878 58 V HN 0.354 nan 8.190 nan 0.000 0.442 59 R N 0.046 120.563 120.500 0.029 0.000 2.725 59 R HA 0.743 5.080 4.340 -0.004 0.000 0.277 59 R C -1.435 174.876 176.300 0.019 0.000 0.987 59 R CA -0.019 56.097 56.100 0.025 0.000 0.901 59 R CB 2.460 32.779 30.300 0.031 0.000 1.207 59 R HN 0.303 nan 8.270 nan 0.000 0.463 60 T N 2.402 116.965 114.554 0.016 0.000 3.011 60 T HA 0.297 4.644 4.350 -0.004 0.000 0.303 60 T C -0.983 173.720 174.700 0.004 0.000 0.997 60 T CA -0.697 61.408 62.100 0.008 0.000 1.007 60 T CB 1.586 70.465 68.868 0.018 0.000 1.017 60 T HN 0.695 nan 8.240 nan 0.000 0.443 61 T N 0.889 115.433 114.554 -0.018 0.000 2.888 61 T HA 0.762 5.109 4.350 -0.004 0.000 0.284 61 T C -0.752 173.917 174.700 -0.051 0.000 1.017 61 T CA -0.963 61.126 62.100 -0.020 0.000 1.022 61 T CB 2.009 70.859 68.868 -0.029 0.000 1.013 61 T HN 0.487 nan 8.240 nan 0.000 0.465 62 E N 1.627 121.812 120.200 -0.025 0.000 2.241 62 E HA 0.540 4.888 4.350 -0.004 0.000 0.263 62 E C -0.618 175.979 176.600 -0.005 0.000 0.882 62 E CA -0.812 55.548 56.400 -0.067 0.000 0.769 62 E CB 2.091 31.828 29.700 0.061 0.000 1.185 62 E HN 0.804 nan 8.360 nan 0.000 0.415 63 I N 0.074 120.611 120.570 -0.057 0.000 2.646 63 I HA 0.594 4.762 4.170 -0.004 0.000 0.299 63 I C -0.814 175.340 176.117 0.060 0.000 1.036 63 I CA -0.834 60.520 61.300 0.089 0.000 1.074 63 I CB 1.960 40.086 38.000 0.209 0.000 1.258 63 I HN 0.224 nan 8.210 nan 0.000 0.430 64 N N 5.520 124.273 118.700 0.089 0.000 2.410 64 N HA 0.599 5.337 4.740 -0.004 0.000 0.287 64 N C -1.593 173.857 175.510 -0.099 0.000 1.044 64 N CA -0.246 52.811 53.050 0.012 0.000 0.881 64 N CB 2.480 41.018 38.487 0.085 0.000 1.405 64 N HN 0.711 nan 8.380 nan 0.000 0.490 65 F N -0.517 119.243 119.950 -0.317 0.000 2.668 65 F HA 0.580 5.105 4.527 -0.003 0.000 0.309 65 F C -0.889 174.811 175.800 -0.166 0.000 1.117 65 F CA -1.143 56.566 58.000 -0.486 0.000 0.951 65 F CB 1.657 39.857 39.000 -1.332 0.000 1.323 65 F HN 0.062 nan 8.300 nan 0.000 0.451 66 K N 2.063 122.518 120.400 0.091 0.000 2.270 66 K HA 0.666 4.984 4.320 -0.004 0.000 0.255 66 K C -1.224 175.511 176.600 0.224 0.000 0.936 66 K CA -0.886 55.465 56.287 0.107 0.000 0.809 66 K CB 2.113 34.654 32.500 0.068 0.000 1.131 66 K HN 0.744 nan 8.250 nan 0.000 0.427 67 V N 3.418 123.450 119.914 0.197 0.000 2.644 67 V HA 0.074 4.192 4.120 -0.004 0.000 0.305 67 V C 1.397 177.522 176.094 0.051 0.000 1.053 67 V CA 1.766 64.088 62.300 0.036 0.000 1.186 67 V CB 0.374 32.091 31.823 -0.177 0.000 0.895 67 V HN 1.170 nan 8.190 nan 0.000 0.490 68 G N 3.709 112.515 108.800 0.010 0.000 2.175 68 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.244 68 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.244 68 G C -0.056 174.877 174.900 0.054 0.000 0.982 68 G CA 0.173 45.290 45.100 0.028 0.000 0.641 68 G HN 0.713 nan 8.290 nan 0.000 0.527 69 E N 0.701 120.959 120.200 0.098 0.000 2.199 69 E HA 0.434 4.781 4.350 -0.004 0.000 0.265 69 E C -0.430 176.287 176.600 0.195 0.000 0.882 69 E CA -0.720 55.751 56.400 0.120 0.000 0.759 69 E CB 1.616 31.388 29.700 0.120 0.000 1.148 69 E HN 0.473 nan 8.360 nan 0.000 0.412 70 E N 2.309 122.589 120.200 0.133 0.000 2.392 70 E HA 0.184 4.532 4.350 -0.004 0.000 0.264 70 E C -0.639 176.109 176.600 0.246 0.000 1.024 70 E CA 0.299 56.770 56.400 0.118 0.000 0.903 70 E CB 0.368 30.071 29.700 0.004 0.000 0.963 70 E HN 0.278 nan 8.360 nan 0.000 0.432 71 F N -0.965 118.987 119.950 0.003 0.000 2.643 71 F HA 0.469 4.994 4.527 -0.004 0.000 0.314 71 F C -0.647 175.165 175.800 0.021 0.000 1.096 71 F CA -1.452 56.571 58.000 0.038 0.000 0.953 71 F CB 1.023 40.083 39.000 0.100 0.000 1.345 71 F HN 0.269 nan 8.300 nan 0.000 0.468 72 E N 1.076 121.327 120.200 0.085 0.000 2.197 72 E HA 0.464 4.812 4.350 -0.004 0.000 0.281 72 E C -0.968 175.667 176.600 0.059 0.000 0.995 72 E CA -0.282 56.102 56.400 -0.027 0.000 0.808 72 E CB 1.453 31.170 29.700 0.029 0.000 1.093 72 E HN 0.881 nan 8.360 nan 0.000 0.394 73 E N 2.922 123.093 120.200 -0.048 0.000 2.296 73 E HA 0.343 4.691 4.350 -0.004 0.000 0.224 73 E C -0.942 175.664 176.600 0.011 0.000 0.949 73 E CA -0.909 55.526 56.400 0.057 0.000 0.879 73 E CB 1.030 30.821 29.700 0.153 0.000 1.922 73 E HN 0.393 nan 8.360 nan 0.000 0.437 74 Q N 0.453 120.271 119.800 0.030 0.000 2.387 74 Q HA 0.398 4.735 4.340 -0.004 0.000 0.273 74 Q C -0.757 175.259 176.000 0.027 0.000 1.089 74 Q CA -0.938 54.876 55.803 0.017 0.000 0.824 74 Q CB 2.215 30.965 28.738 0.021 0.000 1.367 74 Q HN 0.699 nan 8.270 nan 0.000 0.443 75 T N -2.479 112.087 114.554 0.021 0.000 2.726 75 T HA 0.049 4.397 4.350 -0.004 0.000 0.294 75 T C 1.071 175.798 174.700 0.045 0.000 1.013 75 T CA -0.535 61.588 62.100 0.039 0.000 0.996 75 T CB 0.613 69.494 68.868 0.022 0.000 1.016 75 T HN 0.394 nan 8.240 nan 0.000 0.529 76 V N 1.135 121.088 119.914 0.064 0.000 2.759 76 V HA -0.072 4.046 4.120 -0.004 0.000 0.256 76 V C 1.765 177.897 176.094 0.064 0.000 1.080 76 V CA 2.275 64.626 62.300 0.085 0.000 1.101 76 V CB -1.013 30.893 31.823 0.138 0.000 0.698 76 V HN 1.009 nan 8.190 nan 0.000 0.477 77 D N -1.004 119.415 120.400 0.033 0.000 2.342 77 D HA 0.205 4.842 4.640 -0.004 0.000 0.221 77 D C 1.372 177.679 176.300 0.011 0.000 1.101 77 D CA 0.788 54.794 54.000 0.010 0.000 0.837 77 D CB 0.258 41.053 40.800 -0.008 0.000 0.938 77 D HN 0.604 nan 8.370 nan 0.000 0.508 78 G N 0.985 109.796 108.800 0.019 0.000 2.141 78 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.231 78 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.231 78 G C 0.024 174.929 174.900 0.009 0.000 0.984 78 G CA -0.432 44.677 45.100 0.015 0.000 0.660 78 G HN 0.404 nan 8.290 nan 0.000 0.525 79 R N 0.783 121.286 120.500 0.005 0.000 2.254 79 R HA 0.444 4.782 4.340 -0.004 0.000 0.318 79 R C -2.564 173.732 176.300 -0.007 0.000 1.031 79 R CA -1.847 54.251 56.100 -0.003 0.000 0.905 79 R CB 0.900 31.196 30.300 -0.008 0.000 1.050 79 R HN 0.077 nan 8.270 nan 0.000 0.456 80 P HA -0.052 nan 4.420 nan 0.000 0.265 80 P C -0.551 176.728 177.300 -0.035 0.000 1.193 80 P CA -0.217 62.874 63.100 -0.015 0.000 0.765 80 P CB 0.472 32.165 31.700 -0.011 0.000 0.823 81 C N 1.293 120.559 119.300 -0.057 0.000 3.090 81 C HA 0.666 5.123 4.460 -0.004 0.000 0.305 81 C C -0.667 174.231 174.990 -0.153 0.000 1.292 81 C CA -1.250 57.712 59.018 -0.094 0.000 1.482 81 C CB 1.447 29.130 27.740 -0.095 0.000 1.897 81 C HN 0.498 nan 8.230 nan 0.000 0.469 82 K N 1.816 122.113 120.400 -0.172 0.000 2.211 82 K HA 0.658 4.975 4.320 -0.004 0.000 0.275 82 K C -0.352 176.038 176.600 -0.350 0.000 1.024 82 K CA 0.179 56.323 56.287 -0.238 0.000 0.887 82 K CB 1.008 33.416 32.500 -0.153 0.000 1.084 82 K HN 0.880 nan 8.250 nan 0.000 0.463 83 S N 3.091 118.414 115.700 -0.628 0.000 2.607 83 S HA 0.609 5.077 4.470 -0.004 0.000 0.303 83 S C -1.607 172.634 174.600 -0.597 0.000 1.086 83 S CA -0.824 56.934 58.200 -0.736 0.000 0.995 83 S CB 1.375 63.904 63.200 -1.119 0.000 1.084 83 S HN 0.555 nan 8.310 nan 0.000 0.507 84 L N 2.361 123.355 121.223 -0.382 0.000 2.476 84 L HA 0.635 4.972 4.340 -0.004 0.000 0.269 84 L C -1.588 175.116 176.870 -0.277 0.000 0.965 84 L CA -0.374 54.351 54.840 -0.191 0.000 0.845 84 L CB 1.496 43.461 42.059 -0.156 0.000 1.259 84 L HN 0.447 nan 8.230 nan 0.000 0.403 85 V N 5.052 124.820 119.914 -0.244 0.000 2.427 85 V HA 0.579 4.696 4.120 -0.004 0.000 0.286 85 V C -0.059 175.834 176.094 -0.335 0.000 1.034 85 V CA -0.598 61.431 62.300 -0.451 0.000 0.893 85 V CB 1.573 33.008 31.823 -0.646 0.000 0.982 85 V HN 0.741 nan 8.190 nan 0.000 0.452 86 K N 2.900 123.095 120.400 -0.342 0.000 2.340 86 K HA 0.470 4.788 4.320 -0.004 0.000 0.244 86 K C -1.375 175.082 176.600 -0.239 0.000 0.973 86 K CA -0.646 55.500 56.287 -0.236 0.000 0.828 86 K CB 2.228 34.662 32.500 -0.110 0.000 1.226 86 K HN 0.547 nan 8.250 nan 0.000 0.437 87 W N 2.059 123.356 121.300 -0.006 0.000 2.356 87 W HA 0.077 4.734 4.660 -0.005 0.000 0.311 87 W C 1.392 177.914 176.519 0.006 0.000 1.328 87 W CA 0.090 57.445 57.345 0.017 0.000 1.251 87 W CB 0.625 30.118 29.460 0.056 0.000 1.280 87 W HN 0.796 nan 8.180 nan 0.000 0.524 88 E N 2.040 122.396 120.200 0.260 0.000 2.122 88 E HA -0.069 4.279 4.350 -0.004 0.000 0.190 88 E C 0.551 177.248 176.600 0.161 0.000 0.977 88 E CA 1.171 57.663 56.400 0.153 0.000 0.820 88 E CB 0.373 30.131 29.700 0.095 0.000 0.770 88 E HN 0.411 nan 8.360 nan 0.000 0.462 89 S N -1.604 114.221 115.700 0.209 0.000 2.727 89 S HA 0.106 4.573 4.470 -0.004 0.000 0.278 89 S C 0.620 175.276 174.600 0.094 0.000 1.186 89 S CA -0.459 57.816 58.200 0.125 0.000 0.836 89 S CB 1.001 64.255 63.200 0.090 0.000 1.186 89 S HN 0.176 nan 8.310 nan 0.000 0.499 90 E N 0.862 121.053 120.200 -0.015 0.000 2.097 90 E HA -0.219 4.128 4.350 -0.004 0.000 0.196 90 E C 0.548 177.075 176.600 -0.122 0.000 1.000 90 E CA 1.745 58.059 56.400 -0.144 0.000 0.804 90 E CB -0.212 29.429 29.700 -0.099 0.000 0.740 90 E HN 0.564 nan 8.360 nan 0.000 0.454 91 N N 0.140 118.882 118.700 0.070 0.000 2.214 91 N HA 0.069 4.806 4.740 -0.004 0.000 0.214 91 N C -0.727 175.052 175.510 0.448 0.000 1.132 91 N CA 0.114 53.274 53.050 0.183 0.000 0.856 91 N CB 1.057 39.592 38.487 0.080 0.000 1.020 91 N HN 0.031 nan 8.380 nan 0.000 0.509 92 K N 1.656 122.373 120.400 0.529 0.000 2.615 92 K HA 0.294 4.611 4.320 -0.004 0.000 0.249 92 K C -1.073 175.802 176.600 0.457 0.000 0.977 92 K CA -0.444 56.112 56.287 0.448 0.000 0.833 92 K CB 1.287 33.938 32.500 0.252 0.000 1.208 92 K HN -0.034 nan 8.250 nan 0.000 0.443 93 M N 2.642 122.373 119.600 0.218 0.000 2.472 93 M HA 0.633 5.110 4.480 -0.004 0.000 0.331 93 M C -0.711 175.479 176.300 -0.183 0.000 1.170 93 M CA -0.986 54.225 55.300 -0.149 0.000 1.009 93 M CB 1.849 34.103 32.600 -0.576 0.000 1.672 93 M HN 0.215 nan 8.290 nan 0.000 0.453 94 V N 0.245 119.975 119.914 -0.307 0.000 2.709 94 V HA 0.757 4.875 4.120 -0.004 0.000 0.308 94 V C -1.311 174.420 176.094 -0.606 0.000 1.062 94 V CA -0.695 61.389 62.300 -0.360 0.000 0.901 94 V CB 1.271 32.977 31.823 -0.195 0.000 1.003 94 V HN 1.159 nan 8.190 nan 0.000 0.425 95 C N 5.990 124.763 119.300 -0.878 0.000 2.319 95 C HA 0.738 5.196 4.460 -0.004 0.000 0.323 95 C C 0.042 174.619 174.990 -0.689 0.000 1.277 95 C CA -0.083 58.290 59.018 -1.075 0.000 1.517 95 C CB 0.345 26.738 27.740 -2.245 0.000 2.206 95 C HN 1.176 nan 8.230 nan 0.000 0.486 96 E N 5.197 125.117 120.200 -0.468 0.000 2.216 96 E HA 0.506 4.854 4.350 -0.004 0.000 0.279 96 E C -1.079 175.335 176.600 -0.310 0.000 0.997 96 E CA -0.437 55.771 56.400 -0.320 0.000 0.817 96 E CB 1.146 30.712 29.700 -0.223 0.000 1.096 96 E HN 0.757 nan 8.360 nan 0.000 0.393 97 Q N 2.112 121.773 119.800 -0.232 0.000 2.337 97 Q HA 0.385 4.723 4.340 -0.004 0.000 0.266 97 Q C -1.077 174.838 176.000 -0.142 0.000 1.023 97 Q CA -0.803 54.883 55.803 -0.195 0.000 0.829 97 Q CB 2.366 31.026 28.738 -0.129 0.000 1.306 97 Q HN 0.413 nan 8.270 nan 0.000 0.449 98 K N 2.477 122.793 120.400 -0.141 0.000 2.463 98 K HA 0.395 4.713 4.320 -0.004 0.000 0.255 98 K C -0.860 175.688 176.600 -0.088 0.000 0.942 98 K CA -0.523 55.702 56.287 -0.103 0.000 0.814 98 K CB 1.685 34.125 32.500 -0.100 0.000 1.122 98 K HN 0.405 nan 8.250 nan 0.000 0.425 99 L N 4.077 125.262 121.223 -0.065 0.000 2.514 99 L HA -0.035 4.303 4.340 -0.004 0.000 0.280 99 L C 1.478 178.319 176.870 -0.049 0.000 1.223 99 L CA 0.048 54.858 54.840 -0.051 0.000 0.864 99 L CB 0.212 42.248 42.059 -0.037 0.000 1.118 99 L HN 0.623 nan 8.230 nan 0.000 0.494 100 L N 1.961 123.158 121.223 -0.044 0.000 2.156 100 L HA -0.001 4.336 4.340 -0.004 0.000 0.208 100 L C 0.990 177.844 176.870 -0.027 0.000 1.095 100 L CA 1.105 55.923 54.840 -0.036 0.000 0.770 100 L CB -0.282 41.759 42.059 -0.031 0.000 0.914 100 L HN 0.568 nan 8.230 nan 0.000 0.439 101 K N -0.075 120.311 120.400 -0.024 0.000 2.443 101 K HA 0.489 4.806 4.320 -0.004 0.000 0.252 101 K C -0.153 176.435 176.600 -0.019 0.000 0.933 101 K CA 0.191 56.467 56.287 -0.019 0.000 0.792 101 K CB 1.833 34.324 32.500 -0.014 0.000 1.185 101 K HN 0.074 nan 8.250 nan 0.000 0.425 102 G N 2.546 111.335 108.800 -0.018 0.000 2.681 102 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.220 102 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.220 102 G C -1.038 173.850 174.900 -0.020 0.000 1.353 102 G CA -0.322 44.768 45.100 -0.017 0.000 0.872 102 G HN 0.641 nan 8.290 nan 0.000 0.557 103 E N -1.181 119.007 120.200 -0.019 0.000 2.433 103 E HA 0.715 5.062 4.350 -0.004 0.000 0.273 103 E C 0.242 176.830 176.600 -0.019 0.000 0.950 103 E CA -0.468 55.919 56.400 -0.021 0.000 0.796 103 E CB 2.114 31.802 29.700 -0.019 0.000 1.330 103 E HN 1.584 nan 8.360 nan 0.000 0.455 104 G N 0.549 109.337 108.800 -0.020 0.000 2.342 104 G HA2 0.391 4.349 3.960 -0.004 0.000 0.297 104 G HA3 0.391 4.349 3.960 -0.004 0.000 0.297 104 G C -2.869 172.020 174.900 -0.019 0.000 1.313 104 G CA -0.882 44.207 45.100 -0.018 0.000 0.830 104 G HN 0.334 nan 8.290 nan 0.000 0.506 105 P HA 0.265 nan 4.420 nan 0.000 0.267 105 P C -0.180 177.110 177.300 -0.018 0.000 1.200 105 P CA -0.207 62.883 63.100 -0.016 0.000 0.772 105 P CB 0.604 32.297 31.700 -0.012 0.000 0.855 106 K N 1.589 121.976 120.400 -0.021 0.000 2.451 106 K HA 0.232 4.550 4.320 -0.004 0.000 0.280 106 K C -0.208 176.379 176.600 -0.020 0.000 1.020 106 K CA 0.109 56.380 56.287 -0.027 0.000 1.008 106 K CB 0.039 32.521 32.500 -0.030 0.000 0.917 106 K HN 0.646 nan 8.250 nan 0.000 0.478 107 T N 0.159 114.698 114.554 -0.026 0.000 2.876 107 T HA 0.600 4.947 4.350 -0.004 0.000 0.289 107 T C -0.625 174.057 174.700 -0.029 0.000 1.014 107 T CA -0.856 61.241 62.100 -0.006 0.000 0.986 107 T CB 1.656 70.534 68.868 0.018 0.000 1.021 107 T HN 0.582 nan 8.240 nan 0.000 0.458 108 S N 1.366 117.064 115.700 -0.003 0.000 2.671 108 S HA 0.882 5.349 4.470 -0.004 0.000 0.277 108 S C -1.583 173.065 174.600 0.079 0.000 1.165 108 S CA -1.142 57.019 58.200 -0.065 0.000 0.822 108 S CB 1.621 64.752 63.200 -0.115 0.000 1.150 108 S HN 1.300 nan 8.310 nan 0.000 0.479 109 W N 0.193 121.442 121.300 -0.083 0.000 3.118 109 W HA 0.704 5.363 4.660 -0.001 0.000 0.328 109 W C -1.544 174.917 176.519 -0.096 0.000 1.239 109 W CA -0.568 56.730 57.345 -0.078 0.000 1.176 109 W CB 0.828 30.237 29.460 -0.085 0.000 1.433 109 W HN 1.076 nan 8.180 nan 0.000 0.562 110 T N -0.265 114.505 114.554 0.360 0.000 2.903 110 T HA 0.790 5.137 4.350 -0.004 0.000 0.299 110 T C -1.433 173.454 174.700 0.312 0.000 1.093 110 T CA -0.849 61.388 62.100 0.228 0.000 1.002 110 T CB 2.338 71.263 68.868 0.095 0.000 1.127 110 T HN 0.533 nan 8.240 nan 0.000 0.488 111 L N 1.944 123.314 121.223 0.246 0.000 2.410 111 L HA 0.664 5.002 4.340 -0.004 0.000 0.270 111 L C -0.557 176.492 176.870 0.298 0.000 0.983 111 L CA -0.771 54.188 54.840 0.199 0.000 0.822 111 L CB 2.027 44.131 42.059 0.075 0.000 1.285 111 L HN 0.947 nan 8.230 nan 0.000 0.409 112 E N 3.240 123.618 120.200 0.295 0.000 2.356 112 E HA 0.561 4.908 4.350 -0.004 0.000 0.275 112 E C -1.753 174.937 176.600 0.150 0.000 0.904 112 E CA -1.010 55.576 56.400 0.309 0.000 0.757 112 E CB 2.990 32.811 29.700 0.202 0.000 1.232 112 E HN 0.191 nan 8.360 nan 0.000 0.442 113 L N 2.337 123.573 121.223 0.022 0.000 2.289 113 L HA 0.366 4.704 4.340 -0.004 0.000 0.285 113 L C 0.168 177.022 176.870 -0.027 0.000 1.049 113 L CA 0.022 54.773 54.840 -0.148 0.000 0.804 113 L CB 1.672 43.481 42.059 -0.416 0.000 1.195 113 L HN 0.852 nan 8.230 nan 0.000 0.428 114 T N -0.026 114.532 114.554 0.007 0.000 2.881 114 T HA 0.196 4.543 4.350 -0.004 0.000 0.278 114 T C 0.984 175.696 174.700 0.020 0.000 0.982 114 T CA -0.436 61.679 62.100 0.025 0.000 0.989 114 T CB 0.690 69.583 68.868 0.042 0.000 1.058 114 T HN 0.526 nan 8.240 nan 0.000 0.529 115 N N 0.241 118.953 118.700 0.020 0.000 2.289 115 N HA -0.100 4.638 4.740 -0.004 0.000 0.184 115 N C 1.010 176.534 175.510 0.023 0.000 1.016 115 N CA 1.061 54.121 53.050 0.016 0.000 0.872 115 N CB -0.329 38.166 38.487 0.013 0.000 0.973 115 N HN 0.604 nan 8.380 nan 0.000 0.433 116 D N -1.026 119.394 120.400 0.034 0.000 2.328 116 D HA 0.154 4.791 4.640 -0.004 0.000 0.226 116 D C 0.863 177.199 176.300 0.059 0.000 1.066 116 D CA 0.646 54.669 54.000 0.039 0.000 0.861 116 D CB -0.081 40.742 40.800 0.038 0.000 0.912 116 D HN 0.414 nan 8.370 nan 0.000 0.521 117 G N 1.496 110.341 108.800 0.074 0.000 2.141 117 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.242 117 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.242 117 G C 0.102 175.151 174.900 0.247 0.000 0.982 117 G CA -0.160 45.016 45.100 0.127 0.000 0.662 117 G HN 0.330 nan 8.290 nan 0.000 0.527 118 E N -0.787 119.527 120.200 0.189 0.000 2.319 118 E HA 0.653 5.001 4.350 -0.004 0.000 0.268 118 E C -0.086 176.595 176.600 0.135 0.000 1.050 118 E CA -0.782 55.756 56.400 0.231 0.000 0.878 118 E CB 1.650 31.433 29.700 0.139 0.000 1.066 118 E HN 0.247 nan 8.360 nan 0.000 0.406 119 L N 3.371 124.632 121.223 0.064 0.000 2.280 119 L HA 0.429 4.767 4.340 -0.004 0.000 0.287 119 L C -1.392 175.511 176.870 0.055 0.000 1.023 119 L CA -0.053 54.676 54.840 -0.185 0.000 0.819 119 L CB 0.630 42.177 42.059 -0.852 0.000 1.212 119 L HN 0.479 nan 8.230 nan 0.000 0.420 120 I N 4.491 125.100 120.570 0.065 0.000 2.321 120 I HA 0.314 4.482 4.170 -0.004 0.000 0.291 120 I C -0.720 175.464 176.117 0.111 0.000 0.998 120 I CA -0.494 60.867 61.300 0.101 0.000 1.227 120 I CB 1.527 39.575 38.000 0.081 0.000 1.368 120 I HN 0.541 nan 8.210 nan 0.000 0.466 121 D N 5.420 125.902 120.400 0.137 0.000 2.414 121 D HA 0.310 4.948 4.640 -0.004 0.000 0.232 121 D C -0.860 175.503 176.300 0.104 0.000 1.070 121 D CA -0.148 53.918 54.000 0.110 0.000 0.839 121 D CB 1.437 42.330 40.800 0.154 0.000 1.079 121 D HN 0.351 nan 8.370 nan 0.000 0.521 122 T N 4.481 119.106 114.554 0.119 0.000 2.823 122 T HA 0.497 4.844 4.350 -0.004 0.000 0.279 122 T C 0.129 174.916 174.700 0.145 0.000 0.998 122 T CA -0.589 61.577 62.100 0.110 0.000 0.994 122 T CB 1.011 69.935 68.868 0.093 0.000 0.960 122 T HN 0.327 nan 8.240 nan 0.000 0.448 123 M N 2.956 122.633 119.600 0.128 0.000 2.326 123 M HA 0.458 4.935 4.480 -0.004 0.000 0.306 123 M C -0.120 176.247 176.300 0.113 0.000 1.054 123 M CA -0.838 54.553 55.300 0.151 0.000 0.922 123 M CB 2.335 35.027 32.600 0.152 0.000 1.632 123 M HN 0.689 nan 8.290 nan 0.000 0.436 124 T N 0.049 114.659 114.554 0.093 0.000 2.863 124 T HA 0.920 5.267 4.350 -0.004 0.000 0.285 124 T C -0.846 173.882 174.700 0.047 0.000 1.009 124 T CA -0.850 61.285 62.100 0.058 0.000 0.989 124 T CB 1.979 70.868 68.868 0.034 0.000 1.004 124 T HN 0.791 nan 8.240 nan 0.000 0.455 125 A N 2.959 125.799 122.820 0.033 0.000 2.402 125 A HA 0.707 5.024 4.320 -0.004 0.000 0.291 125 A C 0.100 177.688 177.584 0.008 0.000 1.051 125 A CA -0.362 51.687 52.037 0.019 0.000 0.716 125 A CB 0.706 19.719 19.000 0.021 0.000 1.223 125 A HN 1.129 nan 8.150 nan 0.000 0.425 126 D N 1.090 121.490 120.400 -0.000 0.000 3.685 126 D HA -0.230 4.407 4.640 -0.004 0.000 0.152 126 D C 0.233 176.533 176.300 -0.000 0.000 0.966 126 D CA 2.303 56.301 54.000 -0.004 0.000 1.085 126 D CB -0.431 40.365 40.800 -0.006 0.000 0.521 126 D HN 0.755 nan 8.370 nan 0.000 0.543 127 D N 0.441 120.841 120.400 0.000 0.000 2.358 127 D HA 0.195 4.833 4.640 -0.004 0.000 0.224 127 D C 0.406 176.711 176.300 0.008 0.000 1.123 127 D CA -0.103 53.899 54.000 0.003 0.000 0.833 127 D CB -0.127 40.673 40.800 0.000 0.000 0.946 127 D HN 0.132 nan 8.370 nan 0.000 0.505 128 V N 0.858 120.779 119.914 0.012 0.000 2.427 128 V HA 0.328 4.445 4.120 -0.004 0.000 0.286 128 V C 0.009 176.121 176.094 0.032 0.000 1.034 128 V CA -0.879 61.432 62.300 0.018 0.000 0.893 128 V CB 2.046 33.877 31.823 0.014 0.000 0.982 128 V HN -0.040 nan 8.190 nan 0.000 0.452 129 V N 4.345 124.281 119.914 0.036 0.000 2.384 129 V HA 0.370 4.488 4.120 -0.004 0.000 0.287 129 V C -0.079 176.051 176.094 0.061 0.000 1.020 129 V CA -0.523 61.806 62.300 0.048 0.000 0.850 129 V CB 1.580 33.427 31.823 0.039 0.000 0.987 129 V HN 1.017 nan 8.190 nan 0.000 0.436 130 C N 4.809 124.159 119.300 0.084 0.000 2.303 130 C HA 0.790 5.247 4.460 -0.004 0.000 0.326 130 C C 0.405 175.442 174.990 0.079 0.000 1.285 130 C CA 0.068 59.148 59.018 0.104 0.000 1.675 130 C CB 0.374 28.223 27.740 0.180 0.000 2.289 130 C HN 0.946 nan 8.230 nan 0.000 0.512 131 T N 6.077 120.663 114.554 0.053 0.000 2.807 131 T HA 0.472 4.819 4.350 -0.004 0.000 0.279 131 T C -0.811 173.884 174.700 -0.007 0.000 0.993 131 T CA -0.444 61.676 62.100 0.034 0.000 0.970 131 T CB 1.038 69.922 68.868 0.028 0.000 0.950 131 T HN 0.741 nan 8.240 nan 0.000 0.441 132 K N 1.889 122.279 120.400 -0.016 0.000 2.316 132 K HA 0.785 5.102 4.320 -0.004 0.000 0.251 132 K C -1.215 175.308 176.600 -0.128 0.000 0.934 132 K CA -0.932 55.275 56.287 -0.133 0.000 0.802 132 K CB 2.497 34.903 32.500 -0.156 0.000 1.171 132 K HN 0.264 nan 8.250 nan 0.000 0.426 133 V N 3.181 122.908 119.914 -0.311 0.000 2.656 133 V HA 0.545 4.662 4.120 -0.004 0.000 0.307 133 V C -1.101 174.771 176.094 -0.369 0.000 1.051 133 V CA -0.831 61.374 62.300 -0.158 0.000 0.893 133 V CB 1.052 32.837 31.823 -0.062 0.000 0.999 133 V HN 0.575 nan 8.190 nan 0.000 0.426 134 F N 2.682 122.662 119.950 0.051 0.000 2.593 134 F HA 0.848 5.372 4.527 -0.005 0.000 0.320 134 F C 0.077 176.087 175.800 0.350 0.000 1.060 134 F CA -0.923 57.183 58.000 0.175 0.000 0.940 134 F CB 2.181 41.295 39.000 0.190 0.000 1.268 134 F HN 0.422 nan 8.300 nan 0.000 0.475 135 V N -0.974 119.279 119.914 0.566 0.000 3.074 135 V HA 0.672 4.790 4.120 -0.004 0.000 0.314 135 V C -0.397 175.822 176.094 0.208 0.000 1.117 135 V CA -1.381 61.177 62.300 0.430 0.000 1.014 135 V CB 1.861 33.794 31.823 0.184 0.000 1.057 135 V HN 0.738 nan 8.190 nan 0.000 0.438 136 R N 1.042 121.393 120.500 -0.247 0.000 2.594 136 R HA 0.366 4.704 4.340 -0.004 0.000 0.272 136 R C 0.160 176.311 176.300 -0.248 0.000 1.074 136 R CA -0.234 55.508 56.100 -0.598 0.000 1.105 136 R CB 0.772 30.661 30.300 -0.685 0.000 1.008 136 R HN 0.827 nan 8.270 nan 0.000 0.472 137 E N 0.000 120.061 120.200 -0.231 0.000 2.725 137 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 137 E CA 0.000 56.327 56.400 -0.122 0.000 0.976 137 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440