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 1gu0_1_C DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 S N 1.368 117.073 115.700 0.008 0.000 2.681 3 S HA 0.318 4.788 4.470 -0.000 0.000 0.270 3 S C 1.266 175.872 174.600 0.009 0.000 1.209 3 S CA -0.630 57.576 58.200 0.010 0.000 0.988 3 S CB 1.015 64.221 63.200 0.011 0.000 1.006 3 S HN 0.480 nan 8.310 nan 0.000 0.558 4 L N 1.305 122.536 121.223 0.014 0.000 2.046 4 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 4 L C 2.870 179.750 176.870 0.017 0.000 1.077 4 L CA 2.330 57.181 54.840 0.019 0.000 0.747 4 L CB -1.268 40.808 42.059 0.029 0.000 0.896 4 L HN 0.959 nan 8.230 nan 0.000 0.432 5 A N -1.236 121.594 122.820 0.017 0.000 1.968 5 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 5 A C 2.120 179.704 177.584 -0.000 0.000 1.169 5 A CA 1.809 53.854 52.037 0.012 0.000 0.638 5 A CB -0.659 18.350 19.000 0.015 0.000 0.812 5 A HN 0.580 nan 8.150 nan 0.000 0.446 6 N N -0.808 117.890 118.700 -0.004 0.000 2.173 6 N HA 0.215 4.955 4.740 -0.000 0.000 0.184 6 N C 0.490 175.981 175.510 -0.031 0.000 1.025 6 N CA 0.622 53.663 53.050 -0.014 0.000 0.852 6 N CB 0.024 38.506 38.487 -0.009 0.000 0.998 6 N HN 0.477 nan 8.380 nan 0.000 0.427 7 A N 0.586 123.385 122.820 -0.035 0.000 2.515 7 A HA 0.584 4.904 4.320 -0.000 0.000 0.296 7 A C -2.679 174.866 177.584 -0.064 0.000 1.094 7 A CA -1.367 50.624 52.037 -0.076 0.000 0.718 7 A CB 1.467 20.410 19.000 -0.095 0.000 1.307 7 A HN -0.123 nan 8.150 nan 0.000 0.408 8 P HA 0.455 nan 4.420 nan 0.000 0.276 8 P C -0.710 176.617 177.300 0.044 0.000 1.252 8 P CA -0.198 62.876 63.100 -0.043 0.000 0.802 8 P CB 0.533 32.192 31.700 -0.068 0.000 1.035 9 I N 1.172 121.800 120.570 0.097 0.000 2.395 9 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 9 I C 0.864 177.096 176.117 0.191 0.000 1.023 9 I CA -0.675 60.705 61.300 0.133 0.000 1.350 9 I CB 0.771 38.829 38.000 0.096 0.000 1.409 9 I HN 0.257 nan 8.210 nan 0.000 0.507 10 M N 8.398 128.105 119.600 0.179 0.000 2.146 10 M HA 0.394 4.874 4.480 -0.000 0.000 0.357 10 M C -0.928 175.381 176.300 0.014 0.000 1.261 10 M CA 0.282 55.618 55.300 0.059 0.000 1.106 10 M CB 0.315 32.800 32.600 -0.192 0.000 1.612 10 M HN 0.286 nan 8.290 nan 0.000 0.470 11 I N 7.667 128.228 120.570 -0.015 0.000 2.354 11 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 11 I C -1.073 174.912 176.117 -0.219 0.000 1.007 11 I CA -0.415 60.840 61.300 -0.074 0.000 1.167 11 I CB 0.538 38.526 38.000 -0.021 0.000 1.320 11 I HN 0.691 nan 8.210 nan 0.000 0.458 12 L N 6.581 127.729 121.223 -0.126 0.000 2.322 12 L HA 0.520 4.859 4.340 -0.000 0.000 0.281 12 L C -0.140 176.684 176.870 -0.076 0.000 1.014 12 L CA -0.553 54.243 54.840 -0.072 0.000 0.815 12 L CB 1.657 43.737 42.059 0.035 0.000 1.247 12 L HN 0.530 nan 8.230 nan 0.000 0.421 13 N N 1.823 120.487 118.700 -0.060 0.000 2.314 13 N HA 0.389 5.129 4.740 -0.000 0.000 0.294 13 N C -0.061 175.473 175.510 0.039 0.000 1.029 13 N CA -0.306 52.736 53.050 -0.014 0.000 0.845 13 N CB 2.737 41.193 38.487 -0.052 0.000 1.321 13 N HN 0.760 nan 8.380 nan 0.000 0.481 14 G N 1.479 110.293 108.800 0.023 0.000 2.508 14 G HA2 0.305 4.265 3.960 -0.000 0.000 0.278 14 G HA3 0.305 4.265 3.960 -0.000 0.000 0.278 14 G C -2.462 172.413 174.900 -0.042 0.000 1.389 14 G CA -0.797 44.314 45.100 0.018 0.000 1.050 14 G HN 0.283 nan 8.290 nan 0.000 0.522 15 P HA 0.065 nan 4.420 nan 0.000 0.269 15 P C -0.085 177.132 177.300 -0.138 0.000 1.209 15 P CA 0.075 63.057 63.100 -0.197 0.000 0.776 15 P CB 0.815 32.257 31.700 -0.430 0.000 0.876 16 N N -0.078 118.562 118.700 -0.100 0.000 2.967 16 N HA -0.171 4.569 4.740 -0.000 0.000 0.218 16 N C 1.069 176.554 175.510 -0.043 0.000 0.870 16 N CA 1.034 54.039 53.050 -0.074 0.000 1.030 16 N CB -1.699 36.735 38.487 -0.089 0.000 1.027 16 N HN 0.391 nan 8.380 nan 0.000 0.603 17 L N 2.104 123.314 121.223 -0.022 0.000 2.362 17 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 17 L C 2.189 179.075 176.870 0.026 0.000 1.134 17 L CA 1.219 56.067 54.840 0.014 0.000 0.807 17 L CB -0.446 41.640 42.059 0.044 0.000 0.927 17 L HN 0.351 nan 8.230 nan 0.000 0.447 18 N N 1.275 119.989 118.700 0.023 0.000 2.258 18 N HA -0.241 4.499 4.740 -0.000 0.000 0.187 18 N C 1.447 176.965 175.510 0.014 0.000 1.012 18 N CA 1.518 54.587 53.050 0.032 0.000 0.870 18 N CB -0.497 38.008 38.487 0.029 0.000 0.977 18 N HN 0.427 nan 8.380 nan 0.000 0.434 19 L N 0.200 121.419 121.223 -0.007 0.000 2.611 19 L HA 0.232 4.572 4.340 -0.000 0.000 0.229 19 L C 0.434 177.290 176.870 -0.023 0.000 1.137 19 L CA -0.630 54.199 54.840 -0.020 0.000 0.901 19 L CB -0.233 41.802 42.059 -0.041 0.000 1.098 19 L HN 0.045 nan 8.230 nan 0.000 0.456 20 L N 1.292 122.511 121.223 -0.007 0.000 2.540 20 L HA 0.164 4.504 4.340 -0.000 0.000 0.276 20 L C 1.359 178.233 176.870 0.007 0.000 1.212 20 L CA 1.220 56.060 54.840 0.000 0.000 0.893 20 L CB 0.326 42.397 42.059 0.021 0.000 1.138 20 L HN 0.354 nan 8.230 nan 0.000 0.491 21 G N 3.163 111.975 108.800 0.020 0.000 2.155 21 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 21 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 21 G C 0.660 175.575 174.900 0.025 0.000 0.983 21 G CA 0.748 45.868 45.100 0.033 0.000 0.676 21 G HN 0.689 nan 8.290 nan 0.000 0.528 22 Q N -1.358 118.448 119.800 0.011 0.000 2.159 22 Q HA 0.324 4.664 4.340 -0.000 0.000 0.217 22 Q C 2.111 178.117 176.000 0.009 0.000 0.818 22 Q CA -0.395 55.413 55.803 0.009 0.000 1.008 22 Q CB 0.775 29.513 28.738 -0.001 0.000 1.148 22 Q HN 0.552 nan 8.270 nan 0.000 0.491 23 R N 0.775 121.284 120.500 0.015 0.000 1.741 23 R HA 0.189 4.529 4.340 -0.000 0.000 0.135 23 R C 0.709 177.062 176.300 0.088 0.000 2.034 23 R CA 0.985 57.096 56.100 0.019 0.000 1.732 23 R CB 0.011 30.268 30.300 -0.072 0.000 1.201 23 R HN 0.010 nan 8.270 nan 0.000 0.485 24 Q N 2.049 121.968 119.800 0.199 0.000 2.626 24 Q HA 0.299 4.639 4.340 -0.000 0.000 0.239 24 Q C -2.494 173.595 176.000 0.148 0.000 1.101 24 Q CA -2.065 53.846 55.803 0.181 0.000 0.918 24 Q CB 0.810 29.679 28.738 0.218 0.000 1.151 24 Q HN 0.201 nan 8.270 nan 0.000 0.531 25 P HA 0.314 nan 4.420 nan 0.000 0.252 25 P C 0.518 177.839 177.300 0.035 0.000 1.635 25 P CA 1.651 64.789 63.100 0.063 0.000 1.206 25 P CB 0.161 31.887 31.700 0.042 0.000 1.911 26 E N 0.140 120.352 120.200 0.020 0.000 1.603 26 E HA 0.018 4.368 4.350 -0.000 0.000 0.238 26 E C 1.310 177.869 176.600 -0.069 0.000 1.062 26 E CA 0.514 56.905 56.400 -0.015 0.000 1.490 26 E CB -1.182 28.514 29.700 -0.007 0.000 4.197 26 E HN 0.110 nan 8.360 nan 0.000 0.849 27 I N -0.171 120.325 120.570 -0.123 0.000 2.927 27 I HA 0.645 4.815 4.170 -0.000 0.000 0.268 27 I C 1.372 177.124 176.117 -0.608 0.000 1.153 27 I CA 0.854 61.938 61.300 -0.359 0.000 1.459 27 I CB -0.283 37.454 38.000 -0.439 0.000 1.149 27 I HN 0.405 nan 8.210 nan 0.000 0.443 28 Y N 0.504 120.810 120.300 0.010 0.000 2.534 28 Y HA 0.697 5.247 4.550 -0.000 0.000 0.329 28 Y C 1.278 177.184 175.900 0.011 0.000 1.154 28 Y CA -0.978 57.130 58.100 0.013 0.000 1.192 28 Y CB 0.686 39.155 38.460 0.015 0.000 1.275 28 Y HN 0.257 nan 8.280 nan 0.000 0.491 29 G N -0.234 108.665 108.800 0.166 0.000 2.518 29 G HA2 0.172 4.132 3.960 -0.000 0.000 0.284 29 G HA3 0.172 4.132 3.960 -0.000 0.000 0.284 29 G C 0.745 175.691 174.900 0.077 0.000 1.362 29 G CA 0.343 45.496 45.100 0.089 0.000 1.065 29 G HN 0.590 nan 8.290 nan 0.000 0.561 30 S N -1.563 114.163 115.700 0.044 0.000 2.554 30 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 30 S C 0.414 175.022 174.600 0.014 0.000 1.050 30 S CA -0.136 58.082 58.200 0.029 0.000 0.927 30 S CB -0.094 63.116 63.200 0.017 0.000 0.859 30 S HN 0.538 nan 8.310 nan 0.000 0.494 31 D N 3.078 123.483 120.400 0.009 0.000 2.443 31 D HA 0.177 4.817 4.640 -0.000 0.000 0.239 31 D C 0.540 176.833 176.300 -0.012 0.000 1.136 31 D CA 0.688 54.681 54.000 -0.012 0.000 0.879 31 D CB 1.301 42.089 40.800 -0.021 0.000 1.195 31 D HN 0.495 nan 8.370 nan 0.000 0.443 32 T N -1.253 113.283 114.554 -0.031 0.000 2.949 32 T HA 0.215 4.565 4.350 -0.000 0.000 0.287 32 T C 1.175 175.847 174.700 -0.047 0.000 1.034 32 T CA -0.890 61.194 62.100 -0.027 0.000 1.018 32 T CB 1.196 70.049 68.868 -0.025 0.000 1.135 32 T HN 0.054 nan 8.240 nan 0.000 0.532 33 L N 1.223 122.437 121.223 -0.014 0.000 2.129 33 L HA 0.041 4.381 4.340 -0.000 0.000 0.212 33 L C 2.741 179.552 176.870 -0.100 0.000 1.087 33 L CA 2.305 57.155 54.840 0.017 0.000 0.757 33 L CB -1.439 40.691 42.059 0.119 0.000 0.896 33 L HN 0.969 nan 8.230 nan 0.000 0.434 34 A N -1.327 121.429 122.820 -0.108 0.000 1.929 34 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 34 A C 1.983 179.435 177.584 -0.219 0.000 1.176 34 A CA 1.515 53.445 52.037 -0.179 0.000 0.628 34 A CB -0.503 18.434 19.000 -0.104 0.000 0.816 34 A HN 0.457 nan 8.150 nan 0.000 0.444 35 D N 0.087 120.392 120.400 -0.157 0.000 2.097 35 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 35 D C 2.122 178.297 176.300 -0.210 0.000 0.989 35 D CA 1.601 55.513 54.000 -0.147 0.000 0.827 35 D CB -0.526 40.217 40.800 -0.096 0.000 0.966 35 D HN 0.212 nan 8.370 nan 0.000 0.456 36 V N 1.380 121.145 119.914 -0.247 0.000 2.287 36 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 36 V C 2.534 178.349 176.094 -0.464 0.000 1.053 36 V CA 2.097 64.194 62.300 -0.338 0.000 1.027 36 V CB -0.586 30.987 31.823 -0.416 0.000 0.646 36 V HN 0.250 nan 8.190 nan 0.000 0.447 37 E N 0.448 120.145 120.200 -0.839 0.000 2.118 37 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 37 E C 2.142 178.438 176.600 -0.507 0.000 0.992 37 E CA 1.456 57.127 56.400 -1.214 0.000 0.804 37 E CB -0.285 28.542 29.700 -1.455 0.000 0.741 37 E HN 0.572 nan 8.360 nan 0.000 0.458 38 A N 0.899 123.508 122.820 -0.351 0.000 1.969 38 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 38 A C 2.193 179.695 177.584 -0.137 0.000 1.169 38 A CA 0.890 52.808 52.037 -0.198 0.000 0.635 38 A CB -0.534 18.375 19.000 -0.153 0.000 0.810 38 A HN 0.348 nan 8.150 nan 0.000 0.445 39 L N -0.769 120.367 121.223 -0.145 0.000 2.046 39 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 39 L C 2.709 179.563 176.870 -0.027 0.000 1.077 39 L CA 1.430 56.224 54.840 -0.075 0.000 0.747 39 L CB -0.609 41.404 42.059 -0.076 0.000 0.896 39 L HN 0.505 nan 8.230 nan 0.000 0.432 40 C N -1.244 118.037 119.300 -0.031 0.000 2.429 40 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 40 C C 2.789 177.803 174.990 0.040 0.000 1.262 40 C CA 0.362 59.412 59.018 0.053 0.000 1.733 40 C CB -0.599 27.218 27.740 0.129 0.000 2.010 40 C HN 0.342 nan 8.230 nan 0.000 0.483 41 V N 1.117 121.023 119.914 -0.014 0.000 2.261 41 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 41 V C 2.528 178.630 176.094 0.013 0.000 1.047 41 V CA 2.201 64.498 62.300 -0.004 0.000 1.015 41 V CB -0.736 31.062 31.823 -0.042 0.000 0.642 41 V HN 0.559 nan 8.190 nan 0.000 0.446 42 K N 0.205 120.604 120.400 -0.001 0.000 2.015 42 K HA -0.318 4.002 4.320 -0.000 0.000 0.220 42 K C 2.198 178.826 176.600 0.047 0.000 1.055 42 K CA 2.276 58.571 56.287 0.013 0.000 0.951 42 K CB -0.552 31.948 32.500 -0.000 0.000 0.725 42 K HN 0.411 nan 8.250 nan 0.000 0.449 43 A N 0.662 123.523 122.820 0.068 0.000 1.892 43 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 43 A C 2.331 180.022 177.584 0.178 0.000 1.188 43 A CA 2.400 54.512 52.037 0.126 0.000 0.631 43 A CB -0.954 18.123 19.000 0.129 0.000 0.822 43 A HN 0.591 nan 8.150 nan 0.000 0.447 44 A N -0.490 122.408 122.820 0.130 0.000 1.930 44 A HA 0.242 4.562 4.320 -0.000 0.000 0.217 44 A C 2.481 180.146 177.584 0.134 0.000 1.175 44 A CA 1.845 53.964 52.037 0.136 0.000 0.627 44 A CB -0.934 18.122 19.000 0.092 0.000 0.815 44 A HN 1.085 nan 8.150 nan 0.000 0.443 45 A N 0.100 122.970 122.820 0.084 0.000 1.933 45 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 45 A C 2.475 180.083 177.584 0.040 0.000 1.175 45 A CA 2.035 54.103 52.037 0.052 0.000 0.628 45 A CB -1.005 18.009 19.000 0.024 0.000 0.814 45 A HN 1.093 nan 8.150 nan 0.000 0.444 46 A N -1.264 121.574 122.820 0.030 0.000 1.978 46 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 46 A C 1.769 179.262 177.584 -0.152 0.000 1.170 46 A CA 1.503 53.496 52.037 -0.073 0.000 0.636 46 A CB -0.802 18.130 19.000 -0.113 0.000 0.810 46 A HN 0.699 nan 8.150 nan 0.000 0.448 47 H N -1.300 117.784 119.070 0.023 0.000 2.519 47 H HA 0.275 4.831 4.556 -0.000 0.000 0.289 47 H C 1.490 176.828 175.328 0.018 0.000 1.040 47 H CA 0.378 56.439 56.048 0.022 0.000 1.165 47 H CB -0.194 29.585 29.762 0.029 0.000 1.462 47 H HN 0.631 nan 8.280 nan 0.000 0.555 48 G N 1.117 109.972 108.800 0.091 0.000 2.179 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 48 G C 0.623 175.561 174.900 0.063 0.000 1.010 48 G CA 0.377 45.513 45.100 0.060 0.000 0.736 48 G HN 0.690 nan 8.290 nan 0.000 0.513 49 G N -1.446 107.404 108.800 0.083 0.000 2.644 49 G HA2 0.954 4.914 3.960 -0.000 0.000 0.307 49 G HA3 0.954 4.914 3.960 -0.000 0.000 0.307 49 G C -0.116 174.814 174.900 0.051 0.000 1.250 49 G CA 0.432 45.569 45.100 0.062 0.000 0.996 49 G HN 1.256 nan 8.290 nan 0.000 0.489 50 T N -2.652 111.925 114.554 0.038 0.000 2.916 50 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 50 T C -0.177 174.553 174.700 0.050 0.000 1.055 50 T CA -0.428 61.692 62.100 0.034 0.000 1.009 50 T CB 1.439 70.314 68.868 0.012 0.000 1.118 50 T HN 1.421 nan 8.240 nan 0.000 0.497 51 V N -1.583 118.368 119.914 0.063 0.000 3.113 51 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 51 V C -1.489 174.668 176.094 0.105 0.000 1.125 51 V CA -0.894 61.468 62.300 0.102 0.000 1.026 51 V CB 1.985 33.893 31.823 0.142 0.000 1.080 51 V HN 1.021 nan 8.190 nan 0.000 0.444 52 D N 1.153 121.639 120.400 0.143 0.000 2.336 52 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 52 D C -1.718 174.643 176.300 0.101 0.000 1.326 52 D CA -0.169 53.903 54.000 0.119 0.000 0.973 52 D CB 1.152 42.054 40.800 0.171 0.000 1.255 52 D HN 0.567 nan 8.370 nan 0.000 0.558 53 F N 4.012 123.933 119.950 -0.048 0.000 2.404 53 F HA 0.547 5.074 4.527 0.000 0.000 0.354 53 F C -0.078 175.663 175.800 -0.097 0.000 1.122 53 F CA -0.271 57.701 58.000 -0.046 0.000 1.080 53 F CB 0.578 39.559 39.000 -0.032 0.000 1.131 53 F HN 0.177 nan 8.300 nan 0.000 0.471 54 R N 3.919 124.215 120.500 -0.341 0.000 2.799 54 R HA 0.501 4.841 4.340 -0.000 0.000 0.270 54 R C -1.603 174.640 176.300 -0.096 0.000 1.010 54 R CA -1.246 54.703 56.100 -0.251 0.000 0.916 54 R CB 2.208 32.098 30.300 -0.684 0.000 1.228 54 R HN 0.492 nan 8.270 nan 0.000 0.469 55 Q N 1.338 121.235 119.800 0.161 0.000 2.315 55 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 55 Q C -1.804 174.402 176.000 0.343 0.000 1.053 55 Q CA -0.290 55.635 55.803 0.203 0.000 0.817 55 Q CB 2.747 31.557 28.738 0.120 0.000 1.326 55 Q HN 0.635 nan 8.270 nan 0.000 0.423 56 S N 2.490 118.323 115.700 0.222 0.000 2.537 56 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 56 S C -0.585 174.035 174.600 0.034 0.000 1.142 56 S CA -0.480 57.790 58.200 0.117 0.000 0.870 56 S CB 0.955 64.090 63.200 -0.109 0.000 1.112 56 S HN 0.673 nan 8.310 nan 0.000 0.466 57 N N 1.828 120.495 118.700 -0.054 0.000 2.280 57 N HA 0.135 4.875 4.740 -0.000 0.000 0.192 57 N C -0.676 174.751 175.510 -0.140 0.000 1.109 57 N CA 0.269 53.224 53.050 -0.158 0.000 0.855 57 N CB 0.006 38.324 38.487 -0.280 0.000 0.974 57 N HN 0.570 nan 8.380 nan 0.000 0.482 58 H N 0.307 119.407 119.070 0.050 0.000 2.511 58 H HA 0.116 4.672 4.556 -0.000 0.000 0.328 58 H C 0.845 176.066 175.328 -0.178 0.000 1.044 58 H CA -0.309 55.723 56.048 -0.026 0.000 1.212 58 H CB 2.313 32.000 29.762 -0.125 0.000 1.428 58 H HN 0.157 nan 8.280 nan 0.000 0.483 59 E N 3.284 123.322 120.200 -0.270 0.000 2.065 59 E HA -0.189 4.161 4.350 -0.000 0.000 0.201 59 E C 1.977 178.353 176.600 -0.374 0.000 1.016 59 E CA 1.705 57.730 56.400 -0.624 0.000 0.818 59 E CB -0.169 29.063 29.700 -0.780 0.000 0.749 59 E HN 0.903 nan 8.360 nan 0.000 0.453 60 G N 0.327 108.962 108.800 -0.275 0.000 2.432 60 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 60 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 60 G C 1.407 176.107 174.900 -0.335 0.000 1.135 60 G CA 0.880 45.825 45.100 -0.259 0.000 0.767 60 G HN 0.436 nan 8.290 nan 0.000 0.550 61 E N -0.066 119.897 120.200 -0.396 0.000 2.107 61 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 61 E C 2.451 178.447 176.600 -1.006 0.000 0.982 61 E CA 0.272 56.278 56.400 -0.656 0.000 0.809 61 E CB -0.179 29.137 29.700 -0.641 0.000 0.756 61 E HN 0.437 nan 8.360 nan 0.000 0.459 62 L N 0.320 121.110 121.223 -0.721 0.000 2.046 62 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 62 L C 2.518 179.177 176.870 -0.353 0.000 1.077 62 L CA 0.735 55.288 54.840 -0.479 0.000 0.747 62 L CB -0.363 41.551 42.059 -0.242 0.000 0.896 62 L HN 0.112 nan 8.230 nan 0.000 0.432 63 V N -0.176 119.510 119.914 -0.380 0.000 2.287 63 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 63 V C 2.177 177.905 176.094 -0.611 0.000 1.053 63 V CA 2.022 64.066 62.300 -0.427 0.000 1.027 63 V CB -0.523 31.082 31.823 -0.363 0.000 0.646 63 V HN 0.454 nan 8.190 nan 0.000 0.447 64 D N -1.021 119.096 120.400 -0.472 0.000 2.123 64 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 64 D C 1.933 178.206 176.300 -0.046 0.000 0.992 64 D CA 1.323 55.150 54.000 -0.289 0.000 0.833 64 D CB -0.256 40.438 40.800 -0.177 0.000 0.954 64 D HN 0.552 nan 8.370 nan 0.000 0.455 65 W N 0.916 122.115 121.300 -0.168 0.000 2.425 65 W HA 0.083 4.743 4.660 0.000 0.000 0.277 65 W C 2.309 178.733 176.519 -0.159 0.000 1.231 65 W CA -0.189 57.072 57.345 -0.140 0.000 1.248 65 W CB -1.033 28.350 29.460 -0.129 0.000 1.117 65 W HN 0.031 nan 8.180 nan 0.000 0.568 66 I N -0.955 119.631 120.570 0.027 0.000 2.353 66 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 66 I C 2.226 178.395 176.117 0.086 0.000 1.119 66 I CA 1.345 62.646 61.300 0.001 0.000 1.417 66 I CB -0.540 37.431 38.000 -0.048 0.000 1.078 66 I HN 0.030 nan 8.210 nan 0.000 0.421 67 H N -0.300 118.788 119.070 0.030 0.000 2.389 67 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 67 H C 2.140 177.495 175.328 0.046 0.000 1.081 67 H CA 1.133 57.198 56.048 0.029 0.000 1.345 67 H CB 0.139 29.915 29.762 0.024 0.000 1.393 67 H HN 0.383 nan 8.280 nan 0.000 0.520 68 E N 1.194 121.499 120.200 0.175 0.000 2.047 68 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 68 E C 2.465 179.135 176.600 0.117 0.000 0.987 68 E CA 0.778 57.260 56.400 0.136 0.000 0.799 68 E CB -0.047 29.725 29.700 0.119 0.000 0.752 68 E HN 0.430 nan 8.360 nan 0.000 0.449 69 A N 1.784 124.582 122.820 -0.037 0.000 1.917 69 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 69 A C 2.217 179.869 177.584 0.113 0.000 1.182 69 A CA 1.827 53.802 52.037 -0.102 0.000 0.633 69 A CB -0.729 18.170 19.000 -0.170 0.000 0.819 69 A HN 0.310 nan 8.150 nan 0.000 0.448 70 R N -0.528 120.029 120.500 0.095 0.000 2.105 70 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 70 R C 1.557 177.912 176.300 0.092 0.000 1.135 70 R CA 1.901 58.056 56.100 0.091 0.000 0.967 70 R CB -0.280 30.075 30.300 0.092 0.000 0.861 70 R HN 0.532 nan 8.270 nan 0.000 0.442 71 L N -0.594 120.695 121.223 0.109 0.000 2.556 71 L HA 0.155 4.495 4.340 -0.000 0.000 0.226 71 L C 0.947 177.877 176.870 0.098 0.000 1.089 71 L CA 0.210 55.102 54.840 0.087 0.000 0.864 71 L CB 0.224 42.325 42.059 0.070 0.000 1.067 71 L HN 0.184 nan 8.230 nan 0.000 0.477 72 N N -1.753 117.053 118.700 0.176 0.000 2.160 72 N HA 0.141 4.881 4.740 -0.000 0.000 0.226 72 N C -0.526 174.992 175.510 0.012 0.000 1.256 72 N CA 0.016 53.141 53.050 0.124 0.000 0.890 72 N CB 1.073 39.646 38.487 0.143 0.000 1.116 72 N HN 0.258 nan 8.380 nan 0.000 0.517 73 H N -0.701 118.380 119.070 0.019 0.000 2.797 73 H HA 0.232 4.788 4.556 -0.000 0.000 0.372 73 H C 0.987 176.325 175.328 0.016 0.000 1.168 73 H CA -1.036 55.021 56.048 0.015 0.000 1.163 73 H CB 1.349 31.121 29.762 0.016 0.000 1.778 73 H HN 0.075 nan 8.280 nan 0.000 0.551 74 C N -0.228 119.136 119.300 0.106 0.000 2.618 74 C HA 0.710 5.170 4.460 -0.000 0.000 0.264 74 C C 0.966 175.995 174.990 0.065 0.000 1.334 74 C CA 0.443 59.499 59.018 0.064 0.000 1.731 74 C CB -1.228 26.532 27.740 0.034 0.000 1.852 74 C HN 0.921 nan 8.230 nan 0.000 0.566 75 G N -0.241 108.611 108.800 0.087 0.000 2.328 75 G HA2 0.511 4.471 3.960 -0.000 0.000 0.295 75 G HA3 0.511 4.471 3.960 -0.000 0.000 0.295 75 G C -1.921 173.014 174.900 0.058 0.000 1.413 75 G CA -0.705 44.431 45.100 0.059 0.000 0.817 75 G HN 0.250 nan 8.290 nan 0.000 0.546 76 I N 0.421 121.009 120.570 0.030 0.000 2.466 76 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 76 I C -0.424 175.693 176.117 0.001 0.000 1.026 76 I CA -1.095 60.211 61.300 0.011 0.000 1.078 76 I CB 2.310 40.308 38.000 -0.004 0.000 1.249 76 I HN 0.224 nan 8.210 nan 0.000 0.429 77 V N 7.424 127.339 119.914 0.001 0.000 2.350 77 V HA 0.452 4.572 4.120 -0.000 0.000 0.276 77 V C -0.188 175.872 176.094 -0.055 0.000 1.028 77 V CA -0.432 61.856 62.300 -0.020 0.000 0.860 77 V CB 1.629 33.468 31.823 0.026 0.000 0.990 77 V HN 0.517 nan 8.190 nan 0.000 0.453 78 I N 4.655 125.165 120.570 -0.100 0.000 2.545 78 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 78 I C -0.805 175.191 176.117 -0.202 0.000 1.040 78 I CA -0.505 60.726 61.300 -0.114 0.000 1.068 78 I CB 2.070 40.025 38.000 -0.075 0.000 1.251 78 I HN 0.592 nan 8.210 nan 0.000 0.424 79 N N 8.795 127.383 118.700 -0.187 0.000 2.626 79 N HA 0.455 5.195 4.740 -0.000 0.000 0.242 79 N C -2.354 173.072 175.510 -0.140 0.000 1.005 79 N CA -2.468 50.433 53.050 -0.248 0.000 0.905 79 N CB 1.633 40.011 38.487 -0.181 0.000 1.128 79 N HN 0.296 nan 8.380 nan 0.000 0.512 80 P HA 0.108 nan 4.420 nan 0.000 0.241 80 P C 0.629 177.904 177.300 -0.042 0.000 1.191 80 P CA 0.573 63.647 63.100 -0.043 0.000 0.771 80 P CB 0.185 31.867 31.700 -0.029 0.000 0.929 81 A N 1.007 123.790 122.820 -0.061 0.000 5.395 81 A HA -0.320 3.999 4.320 -0.000 0.000 0.324 81 A C 2.004 179.541 177.584 -0.079 0.000 1.813 81 A CA 2.176 54.197 52.037 -0.027 0.000 0.714 81 A CB -2.174 16.793 19.000 -0.055 0.000 1.374 81 A HN 0.303 nan 8.150 nan 0.000 0.390 82 A N -3.183 119.550 122.820 -0.145 0.000 2.119 82 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 82 A C 1.652 179.177 177.584 -0.099 0.000 1.153 82 A CA 2.104 54.086 52.037 -0.091 0.000 0.692 82 A CB -0.555 18.374 19.000 -0.119 0.000 0.799 82 A HN 1.003 nan 8.150 nan 0.000 0.458 83 Y N 0.418 120.689 120.300 -0.049 0.000 2.561 83 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 83 Y C 2.639 178.499 175.900 -0.066 0.000 1.141 83 Y CA 0.297 58.373 58.100 -0.039 0.000 1.303 83 Y CB -0.738 37.694 38.460 -0.046 0.000 1.015 83 Y HN 0.270 nan 8.280 nan 0.000 0.547 84 S N -0.644 115.012 115.700 -0.074 0.000 2.374 84 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 84 S C 1.390 175.905 174.600 -0.141 0.000 1.037 84 S CA 1.732 59.832 58.200 -0.166 0.000 1.024 84 S CB -0.350 62.678 63.200 -0.287 0.000 0.861 84 S HN 0.609 nan 8.310 nan 0.000 0.456 85 H N 0.049 119.252 119.070 0.222 0.000 2.553 85 H HA 0.208 4.763 4.556 -0.000 0.000 0.265 85 H C 1.939 177.479 175.328 0.353 0.000 0.964 85 H CA 1.411 57.596 56.048 0.230 0.000 1.156 85 H CB -0.152 29.747 29.762 0.228 0.000 1.411 85 H HN 0.619 nan 8.280 nan 0.000 0.558 86 T N -3.563 111.239 114.554 0.415 0.000 2.969 86 T HA 0.102 4.452 4.350 -0.000 0.000 0.258 86 T C 0.914 175.741 174.700 0.212 0.000 0.962 86 T CA -0.215 62.111 62.100 0.376 0.000 0.903 86 T CB 0.041 69.063 68.868 0.257 0.000 1.177 86 T HN 0.044 nan 8.240 nan 0.000 0.511 87 S N 1.763 117.560 115.700 0.162 0.000 2.592 87 S HA 0.426 4.896 4.470 -0.000 0.000 0.305 87 S C 1.252 175.723 174.600 -0.215 0.000 1.118 87 S CA -0.586 57.577 58.200 -0.062 0.000 1.075 87 S CB 0.125 63.284 63.200 -0.068 0.000 1.107 87 S HN 0.251 nan 8.310 nan 0.000 0.503 88 V N 5.287 124.929 119.914 -0.454 0.000 2.490 88 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 88 V C 2.753 178.714 176.094 -0.221 0.000 1.061 88 V CA 2.138 64.161 62.300 -0.461 0.000 1.064 88 V CB -1.334 30.210 31.823 -0.466 0.000 0.670 88 V HN 0.889 nan 8.190 nan 0.000 0.461 89 A N 0.392 123.099 122.820 -0.188 0.000 1.873 89 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 89 A C 2.189 179.701 177.584 -0.121 0.000 1.193 89 A CA 2.313 54.264 52.037 -0.143 0.000 0.629 89 A CB -0.650 18.251 19.000 -0.165 0.000 0.826 89 A HN 0.488 nan 8.150 nan 0.000 0.447 90 I N -0.691 119.798 120.570 -0.134 0.000 2.264 90 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 90 I C 2.450 178.540 176.117 -0.044 0.000 1.111 90 I CA 1.481 62.724 61.300 -0.095 0.000 1.382 90 I CB -0.248 37.704 38.000 -0.080 0.000 1.060 90 I HN 0.503 nan 8.210 nan 0.000 0.418 91 L N 0.443 121.646 121.223 -0.034 0.000 2.056 91 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 91 L C 1.904 178.775 176.870 0.001 0.000 1.078 91 L CA 2.000 56.844 54.840 0.007 0.000 0.749 91 L CB -0.757 41.328 42.059 0.044 0.000 0.901 91 L HN 0.130 nan 8.230 nan 0.000 0.433 92 D N 0.227 120.613 120.400 -0.022 0.000 2.144 92 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 92 D C 2.215 178.531 176.300 0.027 0.000 0.978 92 D CA 1.477 55.475 54.000 -0.003 0.000 0.833 92 D CB -0.167 40.623 40.800 -0.016 0.000 0.961 92 D HN 0.538 nan 8.370 nan 0.000 0.470 93 A N 0.672 123.509 122.820 0.029 0.000 1.902 93 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 93 A C 2.339 179.968 177.584 0.076 0.000 1.181 93 A CA 0.878 52.972 52.037 0.094 0.000 0.623 93 A CB -0.788 18.220 19.000 0.014 0.000 0.818 93 A HN 0.210 nan 8.150 nan 0.000 0.443 94 L N -0.300 120.944 121.223 0.035 0.000 2.191 94 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 94 L C 2.097 178.989 176.870 0.037 0.000 1.103 94 L CA 1.297 56.158 54.840 0.035 0.000 0.769 94 L CB -0.636 41.435 42.059 0.021 0.000 0.908 94 L HN 0.471 nan 8.230 nan 0.000 0.438 95 N N -0.794 117.926 118.700 0.034 0.000 2.364 95 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 95 N C 1.731 177.256 175.510 0.025 0.000 1.022 95 N CA 1.429 54.496 53.050 0.028 0.000 0.883 95 N CB 0.013 38.514 38.487 0.025 0.000 0.965 95 N HN 0.444 nan 8.380 nan 0.000 0.438 96 T N -2.455 112.117 114.554 0.030 0.000 3.085 96 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 96 T C 1.094 175.808 174.700 0.023 0.000 1.127 96 T CA 0.261 62.371 62.100 0.016 0.000 1.103 96 T CB -0.459 68.407 68.868 -0.003 0.000 0.921 96 T HN 0.115 nan 8.240 nan 0.000 0.510 97 C N 3.638 122.960 119.300 0.036 0.000 3.089 97 C HA 0.267 4.727 4.460 -0.000 0.000 0.548 97 C C 0.375 175.382 174.990 0.028 0.000 1.205 97 C CA -1.622 57.418 59.018 0.037 0.000 1.398 97 C CB -2.234 25.533 27.740 0.044 0.000 1.764 97 C HN 0.504 nan 8.230 nan 0.000 0.638 98 D N 1.169 121.582 120.400 0.020 0.000 2.520 98 D HA 0.201 4.841 4.640 -0.000 0.000 0.243 98 D C 1.298 177.609 176.300 0.019 0.000 1.160 98 D CA 1.834 55.845 54.000 0.017 0.000 0.877 98 D CB 0.608 41.415 40.800 0.012 0.000 1.150 98 D HN 0.757 nan 8.370 nan 0.000 0.494 99 G N 1.927 110.738 108.800 0.018 0.000 2.176 99 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 99 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 99 G C 0.177 175.089 174.900 0.021 0.000 0.979 99 G CA -0.039 45.071 45.100 0.018 0.000 0.641 99 G HN 0.473 nan 8.290 nan 0.000 0.530 100 L N 2.587 123.824 121.223 0.024 0.000 2.292 100 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 100 L C -1.851 175.034 176.870 0.024 0.000 1.065 100 L CA -2.243 52.614 54.840 0.028 0.000 0.806 100 L CB 0.810 42.891 42.059 0.036 0.000 1.175 100 L HN -0.077 nan 8.230 nan 0.000 0.431 101 P HA 0.139 nan 4.420 nan 0.000 0.271 101 P C -1.254 176.055 177.300 0.016 0.000 1.226 101 P CA -0.012 63.098 63.100 0.017 0.000 0.765 101 P CB 0.823 32.531 31.700 0.014 0.000 0.835 102 V N 4.979 124.900 119.914 0.012 0.000 2.487 102 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 102 V C 0.047 176.141 176.094 -0.001 0.000 1.028 102 V CA -0.681 61.622 62.300 0.005 0.000 0.860 102 V CB 2.315 34.142 31.823 0.006 0.000 0.991 102 V HN 0.227 nan 8.190 nan 0.000 0.427 103 V N 3.940 123.848 119.914 -0.011 0.000 2.495 103 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 103 V C -0.116 175.942 176.094 -0.059 0.000 1.031 103 V CA -0.657 61.632 62.300 -0.020 0.000 0.871 103 V CB 1.914 33.732 31.823 -0.008 0.000 0.988 103 V HN 0.954 nan 8.190 nan 0.000 0.432 104 E N 3.366 123.526 120.200 -0.068 0.000 2.197 104 E HA 0.662 5.012 4.350 -0.000 0.000 0.281 104 E C -1.644 174.844 176.600 -0.187 0.000 0.995 104 E CA -0.378 55.939 56.400 -0.138 0.000 0.808 104 E CB 1.874 31.523 29.700 -0.085 0.000 1.093 104 E HN 0.481 nan 8.360 nan 0.000 0.394 105 V N 5.111 124.813 119.914 -0.353 0.000 2.709 105 V HA 0.344 4.464 4.120 -0.000 0.000 0.308 105 V C -0.852 174.976 176.094 -0.444 0.000 1.062 105 V CA -0.783 61.309 62.300 -0.347 0.000 0.901 105 V CB 1.986 33.498 31.823 -0.517 0.000 1.003 105 V HN 0.726 nan 8.190 nan 0.000 0.425 106 H N 4.322 123.329 119.070 -0.105 0.000 2.600 106 H HA 0.492 5.048 4.556 -0.000 0.000 0.357 106 H C 0.612 175.931 175.328 -0.015 0.000 1.106 106 H CA -0.508 55.507 56.048 -0.054 0.000 1.193 106 H CB 2.806 32.549 29.762 -0.032 0.000 1.594 106 H HN 0.488 nan 8.280 nan 0.000 0.526 107 I N 1.186 121.846 120.570 0.149 0.000 2.233 107 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 107 I C 1.392 177.579 176.117 0.117 0.000 1.093 107 I CA 1.007 62.390 61.300 0.139 0.000 1.380 107 I CB 0.140 38.243 38.000 0.172 0.000 1.067 107 I HN 0.415 nan 8.210 nan 0.000 0.413 108 S N 0.652 116.420 115.700 0.112 0.000 2.672 108 S HA 0.174 4.644 4.470 -0.000 0.000 0.276 108 S C 0.120 174.737 174.600 0.029 0.000 1.207 108 S CA -0.728 57.517 58.200 0.075 0.000 1.002 108 S CB 1.280 64.527 63.200 0.078 0.000 0.998 108 S HN 0.185 nan 8.310 nan 0.000 0.542 109 N N 1.670 120.376 118.700 0.009 0.000 2.605 109 N HA 0.105 4.845 4.740 -0.000 0.000 0.258 109 N C 1.244 176.684 175.510 -0.116 0.000 1.156 109 N CA -0.619 52.415 53.050 -0.026 0.000 1.008 109 N CB -0.606 37.895 38.487 0.023 0.000 1.354 109 N HN 0.755 nan 8.380 nan 0.000 0.509 110 I N 0.066 120.475 120.570 -0.267 0.000 2.399 110 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 110 I C 1.094 177.026 176.117 -0.310 0.000 1.146 110 I CA 1.238 62.337 61.300 -0.336 0.000 1.412 110 I CB -0.363 37.338 38.000 -0.499 0.000 1.076 110 I HN 0.347 nan 8.210 nan 0.000 0.432 111 H N 1.427 120.420 119.070 -0.128 0.000 2.545 111 H HA 0.012 4.568 4.556 -0.000 0.000 0.282 111 H C 1.426 176.605 175.328 -0.248 0.000 1.020 111 H CA 1.034 56.889 56.048 -0.320 0.000 1.243 111 H CB -0.145 29.451 29.762 -0.277 0.000 1.377 111 H HN 0.671 nan 8.280 nan 0.000 0.581 112 Q N 0.273 120.060 119.800 -0.021 0.000 2.282 112 Q HA 0.143 4.482 4.340 -0.000 0.000 0.206 112 Q C 0.663 176.687 176.000 0.039 0.000 0.878 112 Q CA -0.097 55.715 55.803 0.015 0.000 0.944 112 Q CB 1.023 29.763 28.738 0.004 0.000 1.100 112 Q HN 0.336 nan 8.270 nan 0.000 0.509 113 R N 0.713 121.238 120.500 0.041 0.000 2.603 113 R HA 0.243 4.583 4.340 -0.000 0.000 0.225 113 R C -0.197 176.019 176.300 -0.139 0.000 1.300 113 R CA -0.822 55.242 56.100 -0.059 0.000 1.075 113 R CB 0.368 30.589 30.300 -0.132 0.000 1.663 113 R HN -0.003 nan 8.270 nan 0.000 0.546 114 E N 1.577 121.554 120.200 -0.373 0.000 2.508 114 E HA -0.095 4.255 4.350 -0.000 0.000 0.266 114 E C -1.831 174.220 176.600 -0.915 0.000 1.010 114 E CA -0.440 55.606 56.400 -0.591 0.000 0.955 114 E CB -0.041 29.132 29.700 -0.878 0.000 0.946 114 E HN 0.290 nan 8.360 nan 0.000 0.454 115 P HA -0.199 nan 4.420 nan 0.000 0.217 115 P C 0.862 177.778 177.300 -0.640 0.000 1.148 115 P CA 1.154 63.667 63.100 -0.978 0.000 0.828 115 P CB -0.078 31.401 31.700 -0.370 0.000 0.783 116 F N -0.322 119.420 119.950 -0.347 0.000 2.365 116 F HA 0.009 4.535 4.527 -0.000 0.000 0.300 116 F C 1.638 177.212 175.800 -0.375 0.000 1.090 116 F CA 0.661 58.514 58.000 -0.246 0.000 1.408 116 F CB -1.398 37.510 39.000 -0.154 0.000 1.060 116 F HN -0.220 nan 8.300 nan 0.000 0.534 117 R N -0.270 119.748 120.500 -0.803 0.000 2.313 117 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 117 R C 1.440 177.537 176.300 -0.338 0.000 0.958 117 R CA 0.652 56.197 56.100 -0.925 0.000 1.047 117 R CB -0.745 29.093 30.300 -0.771 0.000 0.955 117 R HN 0.548 nan 8.270 nan 0.000 0.481 118 H N -1.005 117.926 119.070 -0.230 0.000 2.462 118 H HA -0.018 4.538 4.556 -0.000 0.000 0.292 118 H C 0.622 175.982 175.328 0.054 0.000 1.049 118 H CA 0.257 56.265 56.048 -0.066 0.000 1.334 118 H CB 0.241 30.009 29.762 0.010 0.000 1.404 118 H HN 0.125 nan 8.280 nan 0.000 0.544 119 H N 0.654 119.782 119.070 0.098 0.000 2.467 119 H HA 0.272 4.828 4.556 -0.000 0.000 0.326 119 H C -0.936 174.474 175.328 0.136 0.000 1.094 119 H CA -0.208 55.880 56.048 0.066 0.000 1.253 119 H CB 1.668 31.412 29.762 -0.030 0.000 1.439 119 H HN 0.041 nan 8.280 nan 0.000 0.479 120 S N 4.730 120.044 115.700 -0.644 0.000 2.707 120 S HA 0.169 4.639 4.470 -0.000 0.000 0.303 120 S C 0.107 174.385 174.600 -0.537 0.000 1.132 120 S CA -0.650 57.323 58.200 -0.378 0.000 1.046 120 S CB 0.336 63.493 63.200 -0.071 0.000 1.004 120 S HN 0.585 nan 8.310 nan 0.000 0.483 121 Y N 3.299 123.458 120.300 -0.236 0.000 2.256 121 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 121 Y C 2.328 178.205 175.900 -0.039 0.000 1.155 121 Y CA 1.306 59.375 58.100 -0.052 0.000 1.203 121 Y CB -0.319 38.177 38.460 0.059 0.000 0.980 121 Y HN 0.590 nan 8.280 nan 0.000 0.530 122 V N -1.349 118.623 119.914 0.096 0.000 2.548 122 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 122 V C 2.046 178.163 176.094 0.039 0.000 1.055 122 V CA 1.959 64.294 62.300 0.059 0.000 1.065 122 V CB -0.638 31.201 31.823 0.026 0.000 0.681 122 V HN 0.334 nan 8.190 nan 0.000 0.462 123 S N 0.590 116.302 115.700 0.019 0.000 2.474 123 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 123 S C 1.858 176.476 174.600 0.031 0.000 0.997 123 S CA 1.304 59.519 58.200 0.025 0.000 0.949 123 S CB -0.312 62.902 63.200 0.023 0.000 0.766 123 S HN 0.880 nan 8.310 nan 0.000 0.517 124 Q N 0.590 120.417 119.800 0.044 0.000 2.435 124 Q HA 0.101 4.441 4.340 -0.000 0.000 0.207 124 Q C 1.863 177.896 176.000 0.054 0.000 0.956 124 Q CA 0.770 56.609 55.803 0.061 0.000 0.917 124 Q CB -0.084 28.709 28.738 0.092 0.000 0.997 124 Q HN 0.243 nan 8.270 nan 0.000 0.497 125 R N 1.244 121.773 120.500 0.048 0.000 2.257 125 R HA 0.313 4.653 4.340 -0.000 0.000 0.195 125 R C 0.090 176.407 176.300 0.028 0.000 0.921 125 R CA 0.745 56.868 56.100 0.039 0.000 1.069 125 R CB -0.213 30.110 30.300 0.039 0.000 1.115 125 R HN 0.200 nan 8.270 nan 0.000 0.571 126 A N 1.534 124.369 122.820 0.025 0.000 2.540 126 A HA 0.047 4.367 4.320 -0.000 0.000 0.239 126 A C 0.274 177.869 177.584 0.018 0.000 1.061 126 A CA 0.333 52.380 52.037 0.017 0.000 0.758 126 A CB 0.080 19.087 19.000 0.012 0.000 0.991 126 A HN 0.474 nan 8.150 nan 0.000 0.502 127 D N 2.039 122.448 120.400 0.014 0.000 2.097 127 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 127 D C 1.051 177.359 176.300 0.013 0.000 0.984 127 D CA 1.935 55.943 54.000 0.013 0.000 0.826 127 D CB 0.124 40.930 40.800 0.010 0.000 0.973 127 D HN 0.673 nan 8.370 nan 0.000 0.460 128 G N -0.313 108.495 108.800 0.013 0.000 2.533 128 G HA2 0.512 4.472 3.960 -0.000 0.000 0.304 128 G HA3 0.512 4.472 3.960 -0.000 0.000 0.304 128 G C -1.266 173.648 174.900 0.024 0.000 1.263 128 G CA -0.350 44.761 45.100 0.018 0.000 0.964 128 G HN -0.028 nan 8.290 nan 0.000 0.479 129 V N 0.679 120.618 119.914 0.042 0.000 2.525 129 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 129 V C -0.589 175.558 176.094 0.089 0.000 1.034 129 V CA -0.684 61.657 62.300 0.067 0.000 0.863 129 V CB 1.665 33.548 31.823 0.101 0.000 0.999 129 V HN 0.564 nan 8.190 nan 0.000 0.423 130 V N 4.027 123.994 119.914 0.087 0.000 2.409 130 V HA 0.876 4.996 4.120 -0.000 0.000 0.291 130 V C 0.180 176.357 176.094 0.138 0.000 1.020 130 V CA -0.269 62.100 62.300 0.116 0.000 0.848 130 V CB 1.669 33.567 31.823 0.125 0.000 0.990 130 V HN 1.021 nan 8.190 nan 0.000 0.430 131 A N 3.400 126.315 122.820 0.158 0.000 2.374 131 A HA 0.764 5.084 4.320 -0.000 0.000 0.305 131 A C 0.750 178.407 177.584 0.122 0.000 1.053 131 A CA 0.025 52.153 52.037 0.152 0.000 0.726 131 A CB 1.492 20.568 19.000 0.126 0.000 1.229 131 A HN 1.969 nan 8.150 nan 0.000 0.431 132 G N 0.221 109.082 108.800 0.102 0.000 2.143 132 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 132 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 132 G C 0.605 175.560 174.900 0.093 0.000 0.991 132 G CA 0.405 45.557 45.100 0.086 0.000 0.689 132 G HN 1.214 nan 8.290 nan 0.000 0.522 133 C N 1.269 120.631 119.300 0.103 0.000 2.525 133 C HA 0.599 5.059 4.460 -0.000 0.000 0.313 133 C C 2.063 177.066 174.990 0.022 0.000 1.311 133 C CA 0.315 59.389 59.018 0.092 0.000 1.725 133 C CB -1.570 26.268 27.740 0.164 0.000 1.926 133 C HN 1.873 nan 8.230 nan 0.000 0.595 134 G N 1.363 110.193 108.800 0.051 0.000 2.598 134 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.269 134 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.269 134 G C 0.834 175.780 174.900 0.075 0.000 1.289 134 G CA 0.544 45.677 45.100 0.056 0.000 0.926 134 G HN 0.997 nan 8.290 nan 0.000 0.567 135 V N -2.140 117.823 119.914 0.082 0.000 2.759 135 V HA -0.040 4.080 4.120 -0.000 0.000 0.256 135 V C 2.466 178.601 176.094 0.068 0.000 1.080 135 V CA 2.867 65.251 62.300 0.140 0.000 1.101 135 V CB -0.593 31.245 31.823 0.025 0.000 0.698 135 V HN 0.823 nan 8.190 nan 0.000 0.477 136 Q N 1.276 121.021 119.800 -0.092 0.000 2.234 136 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 136 Q C 2.174 177.841 176.000 -0.555 0.000 0.980 136 Q CA 1.716 57.321 55.803 -0.330 0.000 0.869 136 Q CB -0.597 27.886 28.738 -0.426 0.000 0.912 136 Q HN 0.757 nan 8.270 nan 0.000 0.436 137 G N -0.581 108.047 108.800 -0.288 0.000 2.479 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 137 G C 0.711 175.568 174.900 -0.071 0.000 1.115 137 G CA 0.732 45.721 45.100 -0.184 0.000 0.757 137 G HN 0.406 nan 8.290 nan 0.000 0.560 138 Y N -0.058 120.187 120.300 -0.091 0.000 2.395 138 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 138 Y C 2.849 178.757 175.900 0.013 0.000 1.123 138 Y CA 0.423 58.523 58.100 0.000 0.000 1.227 138 Y CB -0.078 38.411 38.460 0.048 0.000 1.012 138 Y HN 0.068 nan 8.280 nan 0.000 0.552 139 V N -0.974 118.997 119.914 0.096 0.000 2.379 139 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 139 V C 1.986 178.203 176.094 0.206 0.000 1.044 139 V CA 1.347 63.706 62.300 0.100 0.000 1.036 139 V CB -0.713 31.122 31.823 0.020 0.000 0.664 139 V HN 0.224 nan 8.190 nan 0.000 0.453 140 F N 1.698 121.696 119.950 0.080 0.000 2.161 140 F HA -0.100 4.426 4.527 -0.000 0.000 0.300 140 F C 2.393 178.211 175.800 0.030 0.000 1.089 140 F CA 1.244 59.273 58.000 0.049 0.000 1.282 140 F CB -1.683 37.339 39.000 0.038 0.000 1.010 140 F HN 0.224 nan 8.300 nan 0.000 0.485 141 G N -0.249 108.670 108.800 0.198 0.000 2.402 141 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 141 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 141 G C 1.924 176.876 174.900 0.087 0.000 1.162 141 G CA 0.989 46.148 45.100 0.098 0.000 0.777 141 G HN 0.247 nan 8.290 nan 0.000 0.539 142 V N 1.325 121.307 119.914 0.113 0.000 2.287 142 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 142 V C 2.812 178.917 176.094 0.018 0.000 1.053 142 V CA 2.159 64.508 62.300 0.082 0.000 1.027 142 V CB -0.436 31.454 31.823 0.112 0.000 0.646 142 V HN 0.418 nan 8.190 nan 0.000 0.447 143 E N 0.132 120.362 120.200 0.050 0.000 2.118 143 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 143 E C 2.316 178.879 176.600 -0.061 0.000 0.992 143 E CA 1.265 57.646 56.400 -0.030 0.000 0.804 143 E CB -0.320 29.438 29.700 0.096 0.000 0.741 143 E HN 0.394 nan 8.360 nan 0.000 0.458 144 R N 1.291 121.792 120.500 0.001 0.000 2.066 144 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 144 R C 2.264 178.548 176.300 -0.027 0.000 1.131 144 R CA 0.850 56.945 56.100 -0.009 0.000 0.955 144 R CB -0.556 29.752 30.300 0.015 0.000 0.851 144 R HN 0.083 nan 8.270 nan 0.000 0.432 145 I N 0.909 121.466 120.570 -0.022 0.000 2.208 145 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 145 I C 2.223 178.304 176.117 -0.060 0.000 1.097 145 I CA 1.690 62.976 61.300 -0.023 0.000 1.363 145 I CB -1.567 36.431 38.000 -0.003 0.000 1.051 145 I HN 0.278 nan 8.210 nan 0.000 0.413 146 A N 0.988 123.728 122.820 -0.133 0.000 1.883 146 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 146 A C 2.595 180.099 177.584 -0.133 0.000 1.186 146 A CA 2.377 54.282 52.037 -0.219 0.000 0.624 146 A CB -0.895 17.745 19.000 -0.600 0.000 0.822 146 A HN 0.435 nan 8.150 nan 0.000 0.444 147 A N -0.633 122.121 122.820 -0.111 0.000 1.902 147 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 147 A C 2.181 179.751 177.584 -0.023 0.000 1.181 147 A CA 1.518 53.529 52.037 -0.045 0.000 0.623 147 A CB -0.521 18.462 19.000 -0.028 0.000 0.818 147 A HN 0.475 nan 8.150 nan 0.000 0.443 148 L N -1.197 120.012 121.223 -0.023 0.000 2.179 148 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 148 L C 2.925 179.793 176.870 -0.004 0.000 1.096 148 L CA 0.833 55.668 54.840 -0.009 0.000 0.779 148 L CB -0.372 41.684 42.059 -0.005 0.000 0.922 148 L HN 0.440 nan 8.230 nan 0.000 0.443 149 A N -0.303 122.511 122.820 -0.009 0.000 2.067 149 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 149 A C 1.221 178.807 177.584 0.004 0.000 1.156 149 A CA 1.080 53.117 52.037 -0.000 0.000 0.683 149 A CB -0.449 18.550 19.000 -0.001 0.000 0.808 149 A HN 0.381 nan 8.150 nan 0.000 0.455 150 G N 0.000 108.801 108.800 0.002 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.106 45.100 0.011 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925