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 2x45_1_C DATA FIRST_RESID 16 DATA SEQUENCE MDDcSGKTDA WTSIKGPKTG GYWLKQTTKT GENEcTYVKG TDFKENTKTA DATA SEQUENCE TYTYGYKDAS GKLTKTTGTA TAKGSDIVVG SDTSTVIYTD GKTcDVVKHG DATA SEQUENCE GHTELWVHSS KTSGGYNNcc DKKFTETRGS TPANEVYKKc PGMP 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.310 176.300 0.016 0.000 1.140 16 M CA 0.000 55.311 55.300 0.018 0.000 0.988 16 M CB 0.000 32.619 32.600 0.032 0.000 1.302 17 D N 0.678 121.092 120.400 0.024 0.000 2.213 17 D HA 0.044 4.665 4.640 -0.032 0.000 0.205 17 D C 0.965 177.297 176.300 0.054 0.000 0.961 17 D CA 1.509 55.530 54.000 0.035 0.000 0.853 17 D CB -0.613 40.206 40.800 0.031 0.000 0.967 17 D HN 0.659 nan 8.370 nan 0.000 0.496 18 D N -0.081 120.353 120.400 0.057 0.000 2.371 18 D HA -0.030 4.591 4.640 -0.032 0.000 0.221 18 D C 1.166 177.561 176.300 0.159 0.000 0.986 18 D CA 0.275 54.331 54.000 0.094 0.000 0.899 18 D CB -0.213 40.637 40.800 0.083 0.000 0.902 18 D HN 0.274 nan 8.370 nan 0.000 0.530 19 c N 0.587 119.241 118.600 0.089 0.000 2.618 19 c HA 0.128 4.679 4.570 -0.032 0.000 0.264 19 c C 1.317 175.515 174.090 0.180 0.000 1.334 19 c CA -0.427 55.938 56.329 0.059 0.000 1.731 19 c CB -1.258 41.187 42.510 -0.108 0.000 1.852 19 c HN 0.211 nan 8.230 nan 0.000 0.566 20 S N -0.231 115.554 115.700 0.142 0.000 2.565 20 S HA 0.573 5.024 4.470 -0.032 0.000 0.290 20 S C 0.793 175.465 174.600 0.120 0.000 1.150 20 S CA 0.558 58.831 58.200 0.122 0.000 1.058 20 S CB 1.309 64.553 63.200 0.073 0.000 1.032 20 S HN 1.160 nan 8.310 nan 0.000 0.510 21 G N 1.247 110.105 108.800 0.096 0.000 2.153 21 G HA2 -0.199 3.742 3.960 -0.032 0.000 0.252 21 G HA3 -0.199 3.742 3.960 -0.032 0.000 0.252 21 G C -0.128 174.797 174.900 0.042 0.000 0.994 21 G CA 0.055 45.191 45.100 0.061 0.000 0.698 21 G HN 0.648 nan 8.290 nan 0.000 0.521 22 K N 1.280 121.708 120.400 0.047 0.000 2.457 22 K HA 0.391 4.692 4.320 -0.032 0.000 0.226 22 K C 1.063 177.594 176.600 -0.115 0.000 1.114 22 K CA 0.428 56.673 56.287 -0.070 0.000 1.089 22 K CB 0.443 32.832 32.500 -0.185 0.000 1.739 22 K HN 0.535 nan 8.250 nan 0.000 0.473 23 T N -3.235 111.287 114.554 -0.052 0.000 3.228 23 T HA 0.088 4.419 4.350 -0.032 0.000 0.278 23 T C 0.069 174.747 174.700 -0.036 0.000 1.014 23 T CA -0.595 61.485 62.100 -0.034 0.000 0.904 23 T CB -0.080 68.791 68.868 0.005 0.000 1.110 23 T HN 0.053 nan 8.240 nan 0.000 0.541 24 D N 1.320 121.689 120.400 -0.052 0.000 2.336 24 D HA 0.584 5.205 4.640 -0.032 0.000 0.249 24 D C 1.390 177.678 176.300 -0.021 0.000 1.213 24 D CA -0.032 53.957 54.000 -0.018 0.000 0.870 24 D CB 1.021 41.816 40.800 -0.008 0.000 1.076 24 D HN 0.220 nan 8.370 nan 0.000 0.483 25 A N 5.238 128.064 122.820 0.010 0.000 1.933 25 A HA -0.150 4.151 4.320 -0.032 0.000 0.218 25 A C 1.994 179.626 177.584 0.080 0.000 1.175 25 A CA 0.690 52.731 52.037 0.006 0.000 0.628 25 A CB -0.945 18.059 19.000 0.006 0.000 0.814 25 A HN 0.894 nan 8.150 nan 0.000 0.444 26 W N 0.901 122.146 121.300 -0.092 0.000 2.358 26 W HA -0.176 4.468 4.660 -0.025 0.000 0.303 26 W C 1.822 178.286 176.519 -0.093 0.000 1.208 26 W CA 1.762 59.059 57.345 -0.080 0.000 1.274 26 W CB -0.280 29.145 29.460 -0.059 0.000 1.138 26 W HN 0.361 nan 8.180 nan 0.000 0.515 27 T N 0.041 114.497 114.554 -0.163 0.000 2.720 27 T HA -0.272 4.059 4.350 -0.032 0.000 0.268 27 T C 1.960 176.483 174.700 -0.295 0.000 1.037 27 T CA 1.969 63.893 62.100 -0.294 0.000 1.144 27 T CB -0.647 68.116 68.868 -0.176 0.000 0.864 27 T HN 0.174 nan 8.240 nan 0.000 0.444 28 S N 0.437 116.002 115.700 -0.224 0.000 2.355 28 S HA -0.024 4.427 4.470 -0.032 0.000 0.222 28 S C 2.059 176.484 174.600 -0.292 0.000 1.031 28 S CA 0.831 58.873 58.200 -0.263 0.000 0.993 28 S CB -0.467 62.593 63.200 -0.233 0.000 0.859 28 S HN 0.452 nan 8.310 nan 0.000 0.453 29 I N 1.227 121.679 120.570 -0.197 0.000 2.163 29 I HA -0.218 3.933 4.170 -0.032 0.000 0.243 29 I C 2.607 178.684 176.117 -0.067 0.000 1.085 29 I CA 1.430 62.686 61.300 -0.074 0.000 1.347 29 I CB -0.258 37.770 38.000 0.047 0.000 1.044 29 I HN 0.282 nan 8.210 nan 0.000 0.408 30 K N 0.582 120.720 120.400 -0.437 0.000 2.057 30 K HA -0.018 4.283 4.320 -0.032 0.000 0.206 30 K C 1.423 177.747 176.600 -0.459 0.000 1.050 30 K CA 0.823 56.630 56.287 -0.801 0.000 0.935 30 K CB -0.485 31.353 32.500 -1.102 0.000 0.715 30 K HN 0.498 nan 8.250 nan 0.000 0.439 31 G N 1.128 109.776 108.800 -0.255 0.000 2.594 31 G HA2 -0.276 3.665 3.960 -0.032 0.000 0.297 31 G HA3 -0.276 3.665 3.960 -0.032 0.000 0.297 31 G C -1.851 172.931 174.900 -0.197 0.000 1.273 31 G CA 0.393 45.471 45.100 -0.038 0.000 0.974 31 G HN 0.201 nan 8.290 nan 0.000 0.552 32 P HA 0.162 nan 4.420 nan 0.000 0.253 32 P C 0.454 177.643 177.300 -0.184 0.000 1.260 32 P CA 0.975 63.946 63.100 -0.215 0.000 0.800 32 P CB 0.099 31.629 31.700 -0.283 0.000 1.162 33 K N -2.100 118.165 120.400 -0.224 0.000 3.341 33 K HA -0.118 4.183 4.320 -0.032 0.000 0.305 33 K C 0.193 176.868 176.600 0.125 0.000 1.270 33 K CA 1.015 57.166 56.287 -0.227 0.000 0.897 33 K CB -2.067 30.189 32.500 -0.406 0.000 1.264 33 K HN 0.318 nan 8.250 nan 0.000 0.468 34 T N -1.487 113.145 114.554 0.129 0.000 2.864 34 T HA 0.620 4.951 4.350 -0.032 0.000 0.299 34 T C 0.207 175.053 174.700 0.243 0.000 1.166 34 T CA 0.761 62.960 62.100 0.165 0.000 1.007 34 T CB 1.927 70.857 68.868 0.103 0.000 1.219 34 T HN 0.633 nan 8.240 nan 0.000 0.506 35 G N 1.029 109.911 108.800 0.137 0.000 2.569 35 G HA2 0.276 4.217 3.960 -0.032 0.000 0.259 35 G HA3 0.276 4.217 3.960 -0.032 0.000 0.259 35 G C 0.236 175.110 174.900 -0.044 0.000 1.263 35 G CA 0.043 45.140 45.100 -0.005 0.000 0.928 35 G HN 1.640 nan 8.290 nan 0.000 0.572 36 G N -2.967 105.651 108.800 -0.303 0.000 2.682 36 G HA2 0.704 4.645 3.960 -0.032 0.000 0.303 36 G HA3 0.704 4.645 3.960 -0.032 0.000 0.303 36 G C -1.895 172.759 174.900 -0.411 0.000 1.341 36 G CA -0.474 44.507 45.100 -0.198 0.000 0.784 36 G HN 0.995 nan 8.290 nan 0.000 0.497 37 Y N -0.915 119.260 120.300 -0.209 0.000 2.409 37 Y HA 0.563 5.089 4.550 -0.041 0.000 0.343 37 Y C -0.825 175.096 175.900 0.035 0.000 0.973 37 Y CA -0.579 57.512 58.100 -0.015 0.000 1.064 37 Y CB 2.151 40.700 38.460 0.149 0.000 1.207 37 Y HN 0.537 nan 8.280 nan 0.000 0.452 38 W N 4.249 125.766 121.300 0.361 0.000 2.496 38 W HA 0.504 5.139 4.660 -0.041 0.000 0.327 38 W C -0.818 175.703 176.519 0.003 0.000 1.086 38 W CA -0.897 56.599 57.345 0.252 0.000 1.222 38 W CB 0.981 30.511 29.460 0.116 0.000 1.304 38 W HN 0.232 nan 8.180 nan 0.000 0.547 39 L N 4.638 125.732 121.223 -0.215 0.000 2.385 39 L HA 0.108 4.429 4.340 -0.032 0.000 0.281 39 L C 1.209 177.899 176.870 -0.299 0.000 1.106 39 L CA 0.510 54.816 54.840 -0.890 0.000 0.856 39 L CB 0.260 41.644 42.059 -1.124 0.000 1.186 39 L HN 0.617 nan 8.230 nan 0.000 0.453 40 K N 3.238 123.455 120.400 -0.304 0.000 2.099 40 K HA 0.111 4.412 4.320 -0.032 0.000 0.203 40 K C -0.084 176.399 176.600 -0.195 0.000 1.047 40 K CA 0.789 56.974 56.287 -0.171 0.000 0.963 40 K CB 0.376 32.750 32.500 -0.211 0.000 0.759 40 K HN 0.765 nan 8.250 nan 0.000 0.451 41 Q N -0.400 119.198 119.800 -0.337 0.000 2.379 41 Q HA 0.262 4.583 4.340 -0.032 0.000 0.278 41 Q C -1.461 174.431 176.000 -0.181 0.000 1.068 41 Q CA -0.608 55.043 55.803 -0.254 0.000 0.816 41 Q CB 2.661 31.184 28.738 -0.359 0.000 1.387 41 Q HN 0.020 nan 8.270 nan 0.000 0.413 42 T N -1.234 113.348 114.554 0.047 0.000 2.889 42 T HA 0.275 4.606 4.350 -0.032 0.000 0.315 42 T C 0.585 175.390 174.700 0.176 0.000 1.291 42 T CA -0.089 62.091 62.100 0.134 0.000 1.028 42 T CB 1.474 70.331 68.868 -0.018 0.000 1.235 42 T HN 0.722 nan 8.240 nan 0.000 0.491 43 T N 0.335 115.011 114.554 0.203 0.000 3.055 43 T HA 0.170 4.501 4.350 -0.032 0.000 0.265 43 T C 0.821 175.554 174.700 0.055 0.000 1.111 43 T CA 0.446 62.655 62.100 0.181 0.000 1.118 43 T CB -0.172 68.866 68.868 0.283 0.000 0.909 43 T HN 0.539 nan 8.240 nan 0.000 0.501 44 K N 2.943 123.172 120.400 -0.285 0.000 2.326 44 K HA 0.217 4.518 4.320 -0.032 0.000 0.275 44 K C 0.104 176.603 176.600 -0.168 0.000 1.018 44 K CA -0.266 55.704 56.287 -0.528 0.000 0.962 44 K CB 0.548 32.626 32.500 -0.703 0.000 0.953 44 K HN 0.385 nan 8.250 nan 0.000 0.475 45 T N 0.187 114.685 114.554 -0.092 0.000 2.928 45 T HA 0.417 4.748 4.350 -0.032 0.000 0.284 45 T C 0.870 175.539 174.700 -0.053 0.000 1.008 45 T CA -0.121 61.955 62.100 -0.041 0.000 1.057 45 T CB 1.490 70.356 68.868 -0.004 0.000 1.018 45 T HN 0.815 nan 8.240 nan 0.000 0.493 46 G N 0.776 109.551 108.800 -0.041 0.000 2.198 46 G HA2 -0.239 3.702 3.960 -0.032 0.000 0.260 46 G HA3 -0.239 3.702 3.960 -0.032 0.000 0.260 46 G C -0.109 174.750 174.900 -0.069 0.000 1.025 46 G CA 0.365 45.438 45.100 -0.045 0.000 0.769 46 G HN 1.107 nan 8.290 nan 0.000 0.507 47 E N 0.745 120.897 120.200 -0.080 0.000 2.390 47 E HA 0.296 4.627 4.350 -0.032 0.000 0.261 47 E C 0.718 177.258 176.600 -0.100 0.000 1.076 47 E CA -0.625 55.717 56.400 -0.098 0.000 0.905 47 E CB 0.292 29.934 29.700 -0.097 0.000 0.984 47 E HN 0.283 nan 8.360 nan 0.000 0.427 48 N N 3.538 122.145 118.700 -0.156 0.000 2.468 48 N HA -0.017 4.704 4.740 -0.032 0.000 0.265 48 N C -0.473 175.035 175.510 -0.004 0.000 1.199 48 N CA 0.256 53.207 53.050 -0.166 0.000 0.928 48 N CB 0.397 38.572 38.487 -0.521 0.000 1.059 48 N HN 0.513 nan 8.380 nan 0.000 0.467 49 E N 0.381 120.604 120.200 0.038 0.000 2.413 49 E HA -0.007 4.324 4.350 -0.032 0.000 0.263 49 E C 0.183 176.867 176.600 0.140 0.000 1.015 49 E CA 0.062 56.490 56.400 0.046 0.000 0.916 49 E CB 0.409 30.111 29.700 0.004 0.000 0.947 49 E HN 0.601 nan 8.360 nan 0.000 0.440 50 c N 2.363 121.033 118.600 0.118 0.000 4.432 50 c HA -0.140 4.411 4.570 -0.032 0.000 0.294 50 c C 0.692 175.128 174.090 0.577 0.000 1.398 50 c CA 0.373 56.872 56.329 0.283 0.000 1.988 50 c CB -3.203 39.394 42.510 0.144 0.000 1.251 50 c HN 0.702 nan 8.230 nan 0.000 0.791 51 T N 1.058 115.855 114.554 0.405 0.000 2.908 51 T HA 0.360 4.691 4.350 -0.032 0.000 0.301 51 T C -0.352 174.629 174.700 0.468 0.000 1.019 51 T CA 1.076 63.397 62.100 0.368 0.000 1.152 51 T CB 0.267 69.215 68.868 0.133 0.000 0.966 51 T HN 0.772 nan 8.240 nan 0.000 0.540 52 Y N 0.881 121.355 120.300 0.289 0.000 2.588 52 Y HA 0.726 5.255 4.550 -0.034 0.000 0.343 52 Y C -0.998 174.985 175.900 0.140 0.000 1.065 52 Y CA -1.654 56.505 58.100 0.099 0.000 1.038 52 Y CB 1.018 39.176 38.460 -0.504 0.000 1.297 52 Y HN 0.482 nan 8.280 nan 0.000 0.467 53 V N 0.060 119.992 119.914 0.030 0.000 2.962 53 V HA 0.757 4.858 4.120 -0.032 0.000 0.313 53 V C -1.275 174.692 176.094 -0.212 0.000 1.099 53 V CA -1.212 60.897 62.300 -0.319 0.000 0.971 53 V CB 1.957 33.351 31.823 -0.715 0.000 1.028 53 V HN 1.016 nan 8.190 nan 0.000 0.430 54 K N 2.081 122.286 120.400 -0.325 0.000 2.601 54 K HA 0.646 4.947 4.320 -0.032 0.000 0.249 54 K C -0.184 176.314 176.600 -0.171 0.000 0.966 54 K CA -0.167 56.032 56.287 -0.147 0.000 0.827 54 K CB 1.771 34.265 32.500 -0.010 0.000 1.178 54 K HN 1.284 nan 8.250 nan 0.000 0.437 55 G N 2.041 110.856 108.800 0.024 0.000 2.395 55 G HA2 0.484 4.425 3.960 -0.032 0.000 0.283 55 G HA3 0.484 4.425 3.960 -0.032 0.000 0.283 55 G C -0.374 174.441 174.900 -0.142 0.000 1.178 55 G CA -0.190 44.997 45.100 0.144 0.000 0.837 55 G HN 0.621 nan 8.290 nan 0.000 0.518 56 T N -1.382 112.877 114.554 -0.490 0.000 2.841 56 T HA 0.498 4.829 4.350 -0.032 0.000 0.296 56 T C -0.383 173.875 174.700 -0.737 0.000 1.166 56 T CA -0.381 61.370 62.100 -0.581 0.000 1.007 56 T CB 1.864 70.621 68.868 -0.186 0.000 1.253 56 T HN 0.553 nan 8.240 nan 0.000 0.511 57 D N 0.113 120.259 120.400 -0.424 0.000 2.737 57 D HA -0.152 4.469 4.640 -0.032 0.000 0.238 57 D C -1.106 175.102 176.300 -0.154 0.000 1.157 57 D CA 0.337 54.227 54.000 -0.183 0.000 0.694 57 D CB -1.587 39.151 40.800 -0.103 0.000 1.021 57 D HN 0.506 nan 8.370 nan 0.000 0.420 58 F N 0.941 120.973 119.950 0.137 0.000 2.506 58 F HA 0.269 4.779 4.527 -0.029 0.000 0.371 58 F C 1.485 177.449 175.800 0.273 0.000 1.078 58 F CA 0.078 58.220 58.000 0.237 0.000 1.195 58 F CB 0.742 39.815 39.000 0.121 0.000 1.099 58 F HN -0.185 nan 8.300 nan 0.000 0.548 59 K N 3.576 124.259 120.400 0.471 0.000 2.449 59 K HA 0.171 4.472 4.320 -0.032 0.000 0.257 59 K C 0.595 177.287 176.600 0.152 0.000 0.989 59 K CA -0.544 55.886 56.287 0.239 0.000 0.916 59 K CB 1.451 34.005 32.500 0.090 0.000 1.136 59 K HN 0.501 nan 8.250 nan 0.000 0.439 60 E N 1.611 121.946 120.200 0.225 0.000 2.153 60 E HA -0.208 4.123 4.350 -0.032 0.000 0.194 60 E C 1.405 177.940 176.600 -0.109 0.000 0.988 60 E CA 1.159 57.635 56.400 0.127 0.000 0.811 60 E CB 0.126 29.950 29.700 0.206 0.000 0.746 60 E HN 0.635 nan 8.360 nan 0.000 0.466 61 N N 0.912 119.575 118.700 -0.063 0.000 2.223 61 N HA -0.128 4.593 4.740 -0.032 0.000 0.185 61 N C 1.550 176.964 175.510 -0.160 0.000 1.016 61 N CA 2.018 55.015 53.050 -0.090 0.000 0.863 61 N CB -0.549 37.911 38.487 -0.044 0.000 0.983 61 N HN 0.155 nan 8.380 nan 0.000 0.429 62 T N -3.565 110.865 114.554 -0.206 0.000 3.044 62 T HA 0.277 4.608 4.350 -0.032 0.000 0.260 62 T C 0.188 174.631 174.700 -0.427 0.000 1.019 62 T CA -0.527 61.427 62.100 -0.244 0.000 0.921 62 T CB -0.083 68.690 68.868 -0.158 0.000 1.053 62 T HN 0.169 nan 8.240 nan 0.000 0.533 63 K N 2.354 122.294 120.400 -0.767 0.000 3.278 63 K HA -0.158 4.143 4.320 -0.032 0.000 0.270 63 K C -0.227 175.850 176.600 -0.872 0.000 0.955 63 K CA 0.897 56.255 56.287 -1.550 0.000 0.723 63 K CB -2.272 29.454 32.500 -1.289 0.000 1.382 63 K HN 0.810 nan 8.250 nan 0.000 0.461 64 T N -2.805 111.477 114.554 -0.453 0.000 2.906 64 T HA 0.822 5.153 4.350 -0.032 0.000 0.295 64 T C -0.563 174.266 174.700 0.216 0.000 1.061 64 T CA -0.481 61.588 62.100 -0.052 0.000 1.000 64 T CB 2.575 71.393 68.868 -0.082 0.000 1.103 64 T HN 0.334 nan 8.240 nan 0.000 0.486 65 A N 1.231 124.147 122.820 0.160 0.000 2.498 65 A HA 0.772 5.073 4.320 -0.032 0.000 0.298 65 A C 0.095 177.670 177.584 -0.015 0.000 1.075 65 A CA -0.934 51.141 52.037 0.064 0.000 0.714 65 A CB 1.305 20.370 19.000 0.109 0.000 1.299 65 A HN 0.887 nan 8.150 nan 0.000 0.407 66 T N 1.729 116.247 114.554 -0.060 0.000 2.916 66 T HA 0.378 4.709 4.350 -0.032 0.000 0.303 66 T C -1.153 173.643 174.700 0.161 0.000 1.025 66 T CA 1.135 63.243 62.100 0.014 0.000 1.142 66 T CB -0.218 68.630 68.868 -0.033 0.000 0.947 66 T HN 0.348 nan 8.240 nan 0.000 0.544 67 Y N 1.635 121.934 120.300 -0.002 0.000 2.350 67 Y HA 0.368 4.898 4.550 -0.034 0.000 0.338 67 Y C 0.365 176.331 175.900 0.109 0.000 0.961 67 Y CA -1.144 56.987 58.100 0.053 0.000 1.100 67 Y CB 1.696 40.199 38.460 0.072 0.000 1.179 67 Y HN 0.556 nan 8.280 nan 0.000 0.454 68 T N 6.266 120.874 114.554 0.090 0.000 2.771 68 T HA 0.557 4.888 4.350 -0.032 0.000 0.281 68 T C -1.330 173.351 174.700 -0.032 0.000 0.982 68 T CA -0.448 61.668 62.100 0.028 0.000 0.978 68 T CB 0.265 69.163 68.868 0.050 0.000 0.930 68 T HN 0.460 nan 8.240 nan 0.000 0.447 69 Y N 0.366 120.506 120.300 -0.267 0.000 2.597 69 Y HA 0.898 5.429 4.550 -0.032 0.000 0.340 69 Y C -0.035 175.497 175.900 -0.613 0.000 1.097 69 Y CA -1.064 56.643 58.100 -0.654 0.000 1.037 69 Y CB 1.291 39.542 38.460 -0.349 0.000 1.305 69 Y HN 0.924 nan 8.280 nan 0.000 0.463 70 G N 0.663 109.014 108.800 -0.749 0.000 2.392 70 G HA2 0.445 4.386 3.960 -0.032 0.000 0.260 70 G HA3 0.445 4.386 3.960 -0.032 0.000 0.260 70 G C -2.077 172.908 174.900 0.141 0.000 1.226 70 G CA -0.234 44.747 45.100 -0.198 0.000 0.913 70 G HN 1.472 nan 8.290 nan 0.000 0.483 71 Y N -1.811 118.638 120.300 0.249 0.000 2.779 71 Y HA 0.784 5.314 4.550 -0.033 0.000 0.340 71 Y C -0.664 175.378 175.900 0.237 0.000 1.252 71 Y CA -1.272 56.996 58.100 0.280 0.000 1.072 71 Y CB 1.310 39.865 38.460 0.159 0.000 1.343 71 Y HN 0.594 nan 8.280 nan 0.000 0.450 72 K N 2.336 122.943 120.400 0.345 0.000 2.276 72 K HA 0.222 4.523 4.320 -0.032 0.000 0.285 72 K C -0.740 175.982 176.600 0.203 0.000 1.062 72 K CA -0.445 55.946 56.287 0.175 0.000 0.918 72 K CB 0.364 32.938 32.500 0.125 0.000 1.055 72 K HN 0.774 nan 8.250 nan 0.000 0.477 73 D N 3.611 124.049 120.400 0.064 0.000 2.414 73 D HA 0.052 4.673 4.640 -0.032 0.000 0.259 73 D C 0.928 177.281 176.300 0.089 0.000 1.269 73 D CA -0.147 53.911 54.000 0.097 0.000 1.028 73 D CB 0.524 41.322 40.800 -0.002 0.000 1.093 73 D HN 0.400 nan 8.370 nan 0.000 0.545 74 A N -0.400 122.469 122.820 0.082 0.000 2.070 74 A HA -0.135 4.166 4.320 -0.032 0.000 0.220 74 A C 2.089 179.690 177.584 0.028 0.000 1.159 74 A CA 1.922 53.991 52.037 0.052 0.000 0.656 74 A CB -1.026 18.002 19.000 0.047 0.000 0.800 74 A HN 0.523 nan 8.150 nan 0.000 0.453 75 S N -1.469 114.243 115.700 0.020 0.000 2.489 75 S HA 0.276 4.727 4.470 -0.032 0.000 0.228 75 S C 1.413 176.013 174.600 0.000 0.000 0.995 75 S CA 1.474 59.678 58.200 0.007 0.000 0.934 75 S CB -0.355 62.845 63.200 0.001 0.000 0.771 75 S HN 1.874 nan 8.310 nan 0.000 0.522 76 G N 0.666 109.468 108.800 0.005 0.000 2.141 76 G HA2 -0.176 3.765 3.960 -0.032 0.000 0.231 76 G HA3 -0.176 3.765 3.960 -0.032 0.000 0.231 76 G C -0.161 174.734 174.900 -0.008 0.000 0.984 76 G CA 0.058 45.155 45.100 -0.006 0.000 0.660 76 G HN 0.540 nan 8.290 nan 0.000 0.525 77 K N 0.027 120.422 120.400 -0.008 0.000 2.164 77 K HA 0.627 4.928 4.320 -0.032 0.000 0.258 77 K C 0.468 177.056 176.600 -0.020 0.000 0.951 77 K CA -0.833 55.444 56.287 -0.016 0.000 0.844 77 K CB 1.803 34.289 32.500 -0.024 0.000 1.099 77 K HN 0.142 nan 8.250 nan 0.000 0.435 78 L N 2.524 123.741 121.223 -0.010 0.000 2.367 78 L HA 0.105 4.425 4.340 -0.032 0.000 0.275 78 L C 1.108 177.954 176.870 -0.039 0.000 1.129 78 L CA -0.251 54.597 54.840 0.014 0.000 0.839 78 L CB 0.623 42.691 42.059 0.015 0.000 1.133 78 L HN 0.779 nan 8.230 nan 0.000 0.453 79 T N 0.499 114.972 114.554 -0.135 0.000 2.828 79 T HA 0.286 4.616 4.350 -0.032 0.000 0.290 79 T C -0.281 174.391 174.700 -0.047 0.000 1.019 79 T CA -0.796 61.189 62.100 -0.192 0.000 1.031 79 T CB 1.700 70.284 68.868 -0.474 0.000 1.001 79 T HN 0.600 nan 8.240 nan 0.000 0.531 80 K N 0.965 121.309 120.400 -0.094 0.000 2.565 80 K HA 0.404 4.705 4.320 -0.032 0.000 0.249 80 K C -1.602 174.877 176.600 -0.203 0.000 0.958 80 K CA -0.515 55.721 56.287 -0.086 0.000 0.806 80 K CB 1.929 34.409 32.500 -0.032 0.000 1.194 80 K HN 0.827 nan 8.250 nan 0.000 0.434 81 T N 2.282 116.597 114.554 -0.400 0.000 2.861 81 T HA 0.358 4.689 4.350 -0.032 0.000 0.287 81 T C -0.902 173.488 174.700 -0.518 0.000 1.003 81 T CA -0.453 61.336 62.100 -0.518 0.000 0.977 81 T CB 1.749 70.143 68.868 -0.789 0.000 0.996 81 T HN 0.450 nan 8.240 nan 0.000 0.448 82 T N 2.315 116.724 114.554 -0.242 0.000 2.779 82 T HA 0.742 5.073 4.350 -0.032 0.000 0.280 82 T C 0.407 175.118 174.700 0.018 0.000 0.987 82 T CA -0.553 61.497 62.100 -0.084 0.000 0.966 82 T CB 1.525 70.368 68.868 -0.041 0.000 0.933 82 T HN 0.822 nan 8.240 nan 0.000 0.442 83 G N 1.507 110.403 108.800 0.159 0.000 2.976 83 G HA2 0.794 4.735 3.960 -0.032 0.000 0.276 83 G HA3 0.794 4.735 3.960 -0.032 0.000 0.276 83 G C -0.838 174.149 174.900 0.145 0.000 1.207 83 G CA -0.551 44.660 45.100 0.185 0.000 0.803 83 G HN 0.849 nan 8.290 nan 0.000 0.572 84 T N -2.810 111.794 114.554 0.085 0.000 2.909 84 T HA 0.757 5.087 4.350 -0.032 0.000 0.299 84 T C -0.627 173.990 174.700 -0.138 0.000 1.073 84 T CA -0.029 62.067 62.100 -0.006 0.000 0.999 84 T CB 1.802 70.655 68.868 -0.024 0.000 1.098 84 T HN 1.614 nan 8.240 nan 0.000 0.477 85 A N 1.894 124.532 122.820 -0.303 0.000 2.318 85 A HA 0.762 5.063 4.320 -0.032 0.000 0.324 85 A C 0.021 177.465 177.584 -0.232 0.000 1.170 85 A CA -0.747 50.990 52.037 -0.501 0.000 0.810 85 A CB 0.919 19.194 19.000 -1.207 0.000 1.198 85 A HN 0.902 nan 8.150 nan 0.000 0.484 86 T N 1.850 116.295 114.554 -0.182 0.000 2.824 86 T HA 0.611 4.942 4.350 -0.032 0.000 0.282 86 T C 0.012 174.657 174.700 -0.091 0.000 0.993 86 T CA -0.028 62.000 62.100 -0.119 0.000 0.967 86 T CB 1.548 70.349 68.868 -0.111 0.000 0.960 86 T HN 1.074 nan 8.240 nan 0.000 0.441 87 A N 3.404 126.185 122.820 -0.065 0.000 2.320 87 A HA 0.555 4.855 4.320 -0.032 0.000 0.287 87 A C 0.141 177.683 177.584 -0.070 0.000 1.181 87 A CA -0.507 51.517 52.037 -0.022 0.000 0.831 87 A CB 0.189 19.235 19.000 0.078 0.000 1.102 87 A HN 0.793 nan 8.150 nan 0.000 0.513 88 K N 3.090 123.461 120.400 -0.048 0.000 2.679 88 K HA 0.468 4.769 4.320 -0.032 0.000 0.188 88 K C 0.864 177.447 176.600 -0.028 0.000 1.055 88 K CA 0.139 56.398 56.287 -0.047 0.000 1.006 88 K CB 0.939 33.411 32.500 -0.046 0.000 1.317 88 K HN 1.321 nan 8.250 nan 0.000 0.584 89 G N 1.750 110.537 108.800 -0.022 0.000 2.687 89 G HA2 -0.441 3.500 3.960 -0.032 0.000 0.303 89 G HA3 -0.441 3.500 3.960 -0.032 0.000 0.303 89 G C 1.006 175.907 174.900 0.001 0.000 1.209 89 G CA 0.764 45.859 45.100 -0.008 0.000 0.968 89 G HN 0.544 nan 8.290 nan 0.000 0.549 90 S N 0.720 116.419 115.700 -0.002 0.000 2.562 90 S HA 0.319 4.770 4.470 -0.032 0.000 0.221 90 S C 0.231 174.826 174.600 -0.008 0.000 0.975 90 S CA 1.254 59.453 58.200 -0.002 0.000 0.918 90 S CB 0.245 63.447 63.200 0.004 0.000 0.772 90 S HN 0.546 nan 8.310 nan 0.000 0.531 91 D N 1.501 121.894 120.400 -0.012 0.000 2.193 91 D HA 0.482 5.103 4.640 -0.032 0.000 0.244 91 D C -0.571 175.705 176.300 -0.040 0.000 1.064 91 D CA -0.401 53.588 54.000 -0.019 0.000 0.845 91 D CB 1.407 42.198 40.800 -0.015 0.000 1.148 91 D HN 0.251 nan 8.370 nan 0.000 0.464 92 I N 1.792 122.324 120.570 -0.063 0.000 2.315 92 I HA 0.204 4.355 4.170 -0.032 0.000 0.291 92 I C -0.310 175.737 176.117 -0.117 0.000 1.006 92 I CA -0.756 60.475 61.300 -0.114 0.000 1.265 92 I CB 1.250 39.147 38.000 -0.173 0.000 1.387 92 I HN -0.093 nan 8.210 nan 0.000 0.475 93 V N 7.559 127.396 119.914 -0.129 0.000 2.384 93 V HA 0.399 4.500 4.120 -0.032 0.000 0.287 93 V C -0.119 175.879 176.094 -0.161 0.000 1.020 93 V CA -0.634 61.599 62.300 -0.111 0.000 0.850 93 V CB 1.902 33.679 31.823 -0.076 0.000 0.987 93 V HN 0.401 nan 8.190 nan 0.000 0.436 94 V N 4.716 124.535 119.914 -0.158 0.000 2.443 94 V HA 0.825 4.926 4.120 -0.032 0.000 0.293 94 V C 0.894 176.931 176.094 -0.095 0.000 1.021 94 V CA 0.515 62.714 62.300 -0.168 0.000 0.848 94 V CB 0.714 32.384 31.823 -0.254 0.000 0.998 94 V HN 1.219 nan 8.190 nan 0.000 0.424 95 G N 5.226 114.000 108.800 -0.042 0.000 2.591 95 G HA2 -0.305 3.636 3.960 -0.032 0.000 0.298 95 G HA3 -0.305 3.636 3.960 -0.032 0.000 0.298 95 G C 0.864 175.762 174.900 -0.005 0.000 1.195 95 G CA 0.683 45.783 45.100 -0.001 0.000 0.989 95 G HN 1.589 nan 8.290 nan 0.000 0.551 96 S N 0.455 116.163 115.700 0.014 0.000 2.582 96 S HA 0.416 4.866 4.470 -0.032 0.000 0.234 96 S C -0.116 174.509 174.600 0.041 0.000 0.961 96 S CA 0.642 58.855 58.200 0.022 0.000 0.953 96 S CB 0.411 63.629 63.200 0.030 0.000 0.800 96 S HN 0.541 nan 8.310 nan 0.000 0.471 97 D N 2.245 122.666 120.400 0.035 0.000 2.217 97 D HA 0.411 5.032 4.640 -0.032 0.000 0.243 97 D C -0.794 175.540 176.300 0.057 0.000 1.054 97 D CA 0.075 54.135 54.000 0.101 0.000 0.838 97 D CB 1.973 42.808 40.800 0.059 0.000 1.162 97 D HN 0.071 nan 8.370 nan 0.000 0.472 98 T N 1.246 115.879 114.554 0.133 0.000 2.807 98 T HA 0.439 4.770 4.350 -0.032 0.000 0.279 98 T C -0.252 174.552 174.700 0.173 0.000 0.993 98 T CA -0.548 61.602 62.100 0.083 0.000 0.970 98 T CB 1.224 70.122 68.868 0.049 0.000 0.950 98 T HN 0.069 nan 8.240 nan 0.000 0.441 99 S N 2.122 117.870 115.700 0.079 0.000 2.519 99 S HA 0.525 4.976 4.470 -0.032 0.000 0.309 99 S C -0.083 174.543 174.600 0.042 0.000 1.100 99 S CA -0.743 57.516 58.200 0.098 0.000 1.059 99 S CB 1.464 64.677 63.200 0.021 0.000 1.008 99 S HN 0.656 nan 8.310 nan 0.000 0.478 100 T N 2.735 117.328 114.554 0.065 0.000 2.771 100 T HA 0.319 4.650 4.350 -0.032 0.000 0.291 100 T C 0.123 174.850 174.700 0.046 0.000 0.954 100 T CA -0.395 61.729 62.100 0.041 0.000 1.045 100 T CB 0.701 69.595 68.868 0.044 0.000 0.917 100 T HN 0.360 nan 8.240 nan 0.000 0.484 101 V N 5.858 125.782 119.914 0.018 0.000 2.470 101 V HA 0.086 4.187 4.120 -0.032 0.000 0.276 101 V C 1.097 177.219 176.094 0.047 0.000 1.040 101 V CA -0.180 62.129 62.300 0.015 0.000 1.008 101 V CB 0.350 32.152 31.823 -0.036 0.000 0.990 101 V HN 0.814 nan 8.190 nan 0.000 0.477 102 I N 4.307 124.934 120.570 0.096 0.000 2.585 102 I HA 0.134 4.285 4.170 -0.032 0.000 0.254 102 I C 0.286 176.515 176.117 0.186 0.000 1.129 102 I CA 1.264 62.644 61.300 0.133 0.000 1.455 102 I CB -0.285 37.813 38.000 0.163 0.000 1.111 102 I HN 0.672 nan 8.210 nan 0.000 0.433 103 Y N -0.184 120.157 120.300 0.069 0.000 2.480 103 Y HA 0.476 5.008 4.550 -0.029 0.000 0.329 103 Y C -0.754 175.176 175.900 0.050 0.000 1.127 103 Y CA -0.874 57.264 58.100 0.064 0.000 1.037 103 Y CB 1.642 40.154 38.460 0.087 0.000 1.320 103 Y HN -0.160 nan 8.280 nan 0.000 0.446 104 T N 3.884 117.848 114.554 -0.983 0.000 2.956 104 T HA 0.278 4.609 4.350 -0.032 0.000 0.312 104 T C -0.592 173.607 174.700 -0.834 0.000 1.151 104 T CA -0.217 61.474 62.100 -0.681 0.000 1.024 104 T CB 0.954 69.631 68.868 -0.318 0.000 1.140 104 T HN 0.762 nan 8.240 nan 0.000 0.473 105 D N 1.603 121.800 120.400 -0.338 0.000 2.369 105 D HA 0.210 4.831 4.640 -0.032 0.000 0.211 105 D C 1.468 177.717 176.300 -0.085 0.000 1.077 105 D CA 0.708 54.635 54.000 -0.121 0.000 0.842 105 D CB -0.303 40.581 40.800 0.139 0.000 0.947 105 D HN 1.102 nan 8.370 nan 0.000 0.509 106 G N 0.928 109.664 108.800 -0.107 0.000 2.168 106 G HA2 -0.378 3.563 3.960 -0.032 0.000 0.257 106 G HA3 -0.378 3.563 3.960 -0.032 0.000 0.257 106 G C 0.864 175.727 174.900 -0.062 0.000 0.997 106 G CA 1.019 46.054 45.100 -0.109 0.000 0.708 106 G HN 0.515 nan 8.290 nan 0.000 0.520 107 K N -2.666 117.737 120.400 0.005 0.000 2.864 107 K HA 0.160 4.461 4.320 -0.032 0.000 0.192 107 K C 2.070 178.624 176.600 -0.076 0.000 1.576 107 K CA 0.894 57.142 56.287 -0.064 0.000 1.283 107 K CB 0.327 32.802 32.500 -0.042 0.000 1.778 107 K HN 0.442 nan 8.250 nan 0.000 0.611 108 T N -2.197 112.415 114.554 0.096 0.000 2.992 108 T HA 0.249 4.580 4.350 -0.032 0.000 0.255 108 T C 0.462 175.312 174.700 0.249 0.000 0.938 108 T CA 0.264 62.450 62.100 0.144 0.000 0.895 108 T CB -0.071 68.914 68.868 0.195 0.000 1.221 108 T HN 0.355 nan 8.240 nan 0.000 0.512 109 c N 0.275 119.079 118.600 0.341 0.000 3.231 109 c HA 0.819 5.370 4.570 -0.032 0.000 0.343 109 c C -2.287 171.965 174.090 0.271 0.000 1.349 109 c CA -1.147 55.366 56.329 0.307 0.000 1.209 109 c CB 1.393 43.920 42.510 0.028 0.000 1.475 109 c HN 0.460 nan 8.230 nan 0.000 0.460 110 D N 0.092 120.629 120.400 0.229 0.000 2.596 110 D HA 0.606 5.227 4.640 -0.032 0.000 0.234 110 D C -1.427 175.026 176.300 0.256 0.000 1.181 110 D CA -0.214 53.886 54.000 0.166 0.000 0.856 110 D CB 2.403 43.188 40.800 -0.025 0.000 1.498 110 D HN 0.573 nan 8.370 nan 0.000 0.446 111 V N 1.017 121.094 119.914 0.272 0.000 2.487 111 V HA 0.513 4.614 4.120 -0.032 0.000 0.298 111 V C 0.120 176.365 176.094 0.251 0.000 1.028 111 V CA -0.713 61.774 62.300 0.312 0.000 0.860 111 V CB 1.591 33.622 31.823 0.346 0.000 0.991 111 V HN 0.521 nan 8.190 nan 0.000 0.427 112 V N 2.044 122.132 119.914 0.289 0.000 3.040 112 V HA 0.721 4.822 4.120 -0.032 0.000 0.312 112 V C -0.812 175.434 176.094 0.253 0.000 1.115 112 V CA -1.012 61.417 62.300 0.215 0.000 0.998 112 V CB 2.428 34.339 31.823 0.147 0.000 1.042 112 V HN 0.734 nan 8.190 nan 0.000 0.433 113 K N 2.279 122.795 120.400 0.194 0.000 2.307 113 K HA 0.435 4.736 4.320 -0.032 0.000 0.263 113 K C -1.250 175.484 176.600 0.223 0.000 0.973 113 K CA -0.460 55.943 56.287 0.193 0.000 0.846 113 K CB 1.101 33.671 32.500 0.117 0.000 1.100 113 K HN 1.004 nan 8.250 nan 0.000 0.438 114 H N 2.357 121.519 119.070 0.153 0.000 2.708 114 H HA 0.145 4.682 4.556 -0.032 0.000 0.320 114 H C 0.724 176.127 175.328 0.124 0.000 0.991 114 H CA 0.420 56.547 56.048 0.133 0.000 1.243 114 H CB 1.087 30.952 29.762 0.172 0.000 1.446 114 H HN 0.911 nan 8.280 nan 0.000 0.502 115 G N 4.138 112.782 108.800 -0.259 0.000 2.699 115 G HA2 -0.459 3.482 3.960 -0.032 0.000 0.351 115 G HA3 -0.459 3.482 3.960 -0.032 0.000 0.351 115 G C 1.163 175.998 174.900 -0.109 0.000 1.191 115 G CA 0.802 45.789 45.100 -0.188 0.000 0.953 115 G HN 0.812 nan 8.290 nan 0.000 0.557 116 G N -0.753 107.938 108.800 -0.181 0.000 2.887 116 G HA2 0.374 4.315 3.960 -0.032 0.000 0.211 116 G HA3 0.374 4.315 3.960 -0.032 0.000 0.211 116 G C 0.564 175.320 174.900 -0.240 0.000 1.152 116 G CA 0.616 45.586 45.100 -0.217 0.000 0.769 116 G HN 0.753 nan 8.290 nan 0.000 0.541 117 H N 0.445 119.529 119.070 0.023 0.000 2.481 117 H HA 0.379 4.915 4.556 -0.033 0.000 0.339 117 H C -0.338 175.069 175.328 0.133 0.000 1.131 117 H CA 0.173 56.267 56.048 0.078 0.000 1.301 117 H CB 1.427 31.252 29.762 0.106 0.000 1.476 117 H HN -0.108 nan 8.280 nan 0.000 0.529 118 T N 3.296 118.024 114.554 0.290 0.000 2.795 118 T HA 0.335 4.666 4.350 -0.032 0.000 0.282 118 T C 0.144 175.122 174.700 0.465 0.000 0.980 118 T CA -0.784 61.494 62.100 0.297 0.000 1.012 118 T CB 1.083 70.032 68.868 0.134 0.000 0.936 118 T HN 0.486 nan 8.240 nan 0.000 0.457 119 E N 1.657 122.136 120.200 0.466 0.000 2.248 119 E HA 0.502 4.833 4.350 -0.032 0.000 0.267 119 E C -1.333 175.402 176.600 0.225 0.000 0.877 119 E CA -0.989 55.603 56.400 0.320 0.000 0.759 119 E CB 2.365 32.272 29.700 0.345 0.000 1.182 119 E HN 0.273 nan 8.360 nan 0.000 0.418 120 L N 3.141 124.205 121.223 -0.264 0.000 2.305 120 L HA 0.509 4.830 4.340 -0.032 0.000 0.284 120 L C -1.869 174.838 176.870 -0.272 0.000 1.013 120 L CA -0.286 54.355 54.840 -0.331 0.000 0.819 120 L CB 0.355 41.865 42.059 -0.915 0.000 1.227 120 L HN 0.487 nan 8.230 nan 0.000 0.417 121 W N 4.984 126.235 121.300 -0.082 0.000 2.606 121 W HA 0.702 5.337 4.660 -0.042 0.000 0.332 121 W C -0.530 176.011 176.519 0.037 0.000 1.052 121 W CA -0.679 56.683 57.345 0.028 0.000 1.223 121 W CB 2.002 31.509 29.460 0.078 0.000 1.383 121 W HN 0.504 nan 8.180 nan 0.000 0.524 122 V N -0.132 119.940 119.914 0.263 0.000 2.656 122 V HA 0.446 4.547 4.120 -0.032 0.000 0.307 122 V C -0.019 176.130 176.094 0.092 0.000 1.051 122 V CA -1.084 61.259 62.300 0.071 0.000 0.893 122 V CB 1.344 33.051 31.823 -0.194 0.000 0.999 122 V HN 0.702 nan 8.190 nan 0.000 0.426 123 H N 3.145 122.067 119.070 -0.247 0.000 2.852 123 H HA 0.105 4.639 4.556 -0.035 0.000 0.362 123 H C 1.470 176.691 175.328 -0.178 0.000 1.122 123 H CA 0.825 56.496 56.048 -0.628 0.000 1.419 123 H CB 1.965 31.360 29.762 -0.612 0.000 1.401 123 H HN 1.059 nan 8.280 nan 0.000 0.609 124 S N 1.770 116.996 115.700 -0.789 0.000 2.442 124 S HA -0.201 4.250 4.470 -0.032 0.000 0.236 124 S C 2.006 176.534 174.600 -0.121 0.000 1.007 124 S CA 1.070 59.129 58.200 -0.234 0.000 0.965 124 S CB -0.350 62.700 63.200 -0.249 0.000 0.773 124 S HN 0.641 nan 8.310 nan 0.000 0.504 125 S N 0.735 116.399 115.700 -0.061 0.000 2.561 125 S HA 0.200 4.651 4.470 -0.032 0.000 0.225 125 S C 1.034 175.690 174.600 0.094 0.000 0.977 125 S CA -0.034 58.239 58.200 0.121 0.000 0.926 125 S CB -0.098 63.264 63.200 0.270 0.000 0.769 125 S HN 0.335 nan 8.310 nan 0.000 0.533 126 K N 1.617 122.065 120.400 0.080 0.000 2.706 126 K HA 0.194 4.495 4.320 -0.032 0.000 0.203 126 K C 1.069 177.697 176.600 0.047 0.000 1.102 126 K CA 0.622 56.969 56.287 0.100 0.000 1.058 126 K CB 0.218 32.839 32.500 0.202 0.000 0.779 126 K HN 0.587 nan 8.250 nan 0.000 0.483 127 T N -2.536 111.964 114.554 -0.091 0.000 2.977 127 T HA -0.070 4.261 4.350 -0.032 0.000 0.271 127 T C 1.651 176.238 174.700 -0.188 0.000 1.105 127 T CA 1.310 63.215 62.100 -0.325 0.000 1.116 127 T CB 0.069 68.587 68.868 -0.583 0.000 0.878 127 T HN -0.006 nan 8.240 nan 0.000 0.509 128 S N 0.233 115.899 115.700 -0.057 0.000 2.572 128 S HA 0.549 5.000 4.470 -0.032 0.000 0.228 128 S C 0.817 175.419 174.600 0.003 0.000 0.963 128 S CA 0.290 58.479 58.200 -0.018 0.000 0.939 128 S CB -0.888 62.306 63.200 -0.010 0.000 0.804 128 S HN 1.188 nan 8.310 nan 0.000 0.480 129 G N -0.455 108.372 108.800 0.045 0.000 2.603 129 G HA2 0.353 4.294 3.960 -0.032 0.000 0.686 129 G HA3 0.353 4.294 3.960 -0.032 0.000 0.686 129 G C 0.418 175.284 174.900 -0.057 0.000 1.286 129 G CA -0.279 44.810 45.100 -0.018 0.000 0.871 129 G HN 1.300 nan 8.290 nan 0.000 0.568 130 G N -1.607 107.055 108.800 -0.230 0.000 2.142 130 G HA2 0.209 4.150 3.960 -0.032 0.000 0.225 130 G HA3 0.209 4.150 3.960 -0.032 0.000 0.225 130 G C 0.351 175.210 174.900 -0.068 0.000 1.015 130 G CA 1.216 46.225 45.100 -0.150 0.000 0.716 130 G HN 2.272 nan 8.290 nan 0.000 0.508 131 Y N -0.940 119.374 120.300 0.024 0.000 2.436 131 Y HA 0.729 5.290 4.550 0.018 0.000 0.336 131 Y C 0.546 176.476 175.900 0.050 0.000 1.318 131 Y CA -1.917 56.212 58.100 0.048 0.000 1.493 131 Y CB 0.326 38.829 38.460 0.070 0.000 1.547 131 Y HN 0.056 nan 8.280 nan 0.000 0.549 132 N N 1.334 120.235 118.700 0.335 0.000 2.447 132 N HA -0.114 4.607 4.740 -0.032 0.000 0.263 132 N C 0.555 176.157 175.510 0.154 0.000 1.226 132 N CA 0.654 53.827 53.050 0.204 0.000 0.906 132 N CB 0.281 38.927 38.487 0.266 0.000 1.060 132 N HN 0.964 nan 8.380 nan 0.000 0.468 133 N N 2.798 121.510 118.700 0.019 0.000 2.205 133 N HA -0.172 4.549 4.740 -0.032 0.000 0.186 133 N C 1.381 176.865 175.510 -0.043 0.000 1.015 133 N CA 1.273 54.313 53.050 -0.017 0.000 0.862 133 N CB -0.249 38.213 38.487 -0.042 0.000 0.986 133 N HN 0.452 nan 8.380 nan 0.000 0.429 134 c N -0.376 118.120 118.600 -0.173 0.000 2.403 134 c HA -0.115 4.436 4.570 -0.032 0.000 0.282 134 c C 2.863 176.700 174.090 -0.421 0.000 1.297 134 c CA 0.325 56.379 56.329 -0.459 0.000 1.785 134 c CB -1.642 40.224 42.510 -1.073 0.000 1.963 134 c HN 0.715 nan 8.230 nan 0.000 0.507 135 c N 0.289 118.806 118.600 -0.139 0.000 2.446 135 c HA -0.100 4.451 4.570 -0.032 0.000 0.277 135 c C 2.381 176.592 174.090 0.200 0.000 1.275 135 c CA 1.139 57.541 56.329 0.122 0.000 1.727 135 c CB -1.205 41.450 42.510 0.240 0.000 2.010 135 c HN 0.581 nan 8.230 nan 0.000 0.486 136 D N 0.795 121.342 120.400 0.246 0.000 2.117 136 D HA -0.098 4.523 4.640 -0.032 0.000 0.197 136 D C 2.291 178.698 176.300 0.178 0.000 0.987 136 D CA 1.047 55.196 54.000 0.247 0.000 0.829 136 D CB -0.364 40.551 40.800 0.192 0.000 0.961 136 D HN 0.407 nan 8.370 nan 0.000 0.460 137 K N 0.720 121.166 120.400 0.077 0.000 2.009 137 K HA -0.095 4.206 4.320 -0.032 0.000 0.210 137 K C 1.953 178.585 176.600 0.054 0.000 1.049 137 K CA 0.865 57.173 56.287 0.035 0.000 0.929 137 K CB -0.144 32.341 32.500 -0.026 0.000 0.714 137 K HN 0.088 nan 8.250 nan 0.000 0.440 138 K N 0.085 120.519 120.400 0.057 0.000 2.155 138 K HA -0.055 4.245 4.320 -0.032 0.000 0.203 138 K C 2.053 178.751 176.600 0.163 0.000 1.052 138 K CA 0.479 56.824 56.287 0.097 0.000 0.948 138 K CB -0.382 32.190 32.500 0.119 0.000 0.728 138 K HN 0.088 nan 8.250 nan 0.000 0.448 139 F N 2.446 122.440 119.950 0.073 0.000 2.102 139 F HA -0.202 4.304 4.527 -0.034 0.000 0.298 139 F C 2.079 177.918 175.800 0.065 0.000 1.105 139 F CA 1.622 59.672 58.000 0.083 0.000 1.239 139 F CB -0.577 38.477 39.000 0.090 0.000 0.991 139 F HN -0.062 nan 8.300 nan 0.000 0.474 140 T N 0.206 114.757 114.554 -0.005 0.000 2.684 140 T HA -0.211 4.120 4.350 -0.032 0.000 0.267 140 T C 1.770 176.401 174.700 -0.115 0.000 1.036 140 T CA 1.907 63.945 62.100 -0.103 0.000 1.148 140 T CB -0.388 68.494 68.868 0.024 0.000 0.863 140 T HN 0.379 nan 8.240 nan 0.000 0.436 141 E N 0.403 120.577 120.200 -0.044 0.000 2.077 141 E HA -0.100 4.231 4.350 -0.032 0.000 0.193 141 E C 2.459 179.027 176.600 -0.053 0.000 0.989 141 E CA 1.429 57.808 56.400 -0.034 0.000 0.800 141 E CB -0.169 29.530 29.700 -0.000 0.000 0.746 141 E HN 0.402 nan 8.360 nan 0.000 0.452 142 T N 1.071 115.590 114.554 -0.058 0.000 2.812 142 T HA -0.130 4.201 4.350 -0.032 0.000 0.264 142 T C 1.859 176.497 174.700 -0.103 0.000 1.042 142 T CA 1.389 63.463 62.100 -0.044 0.000 1.140 142 T CB -0.171 68.710 68.868 0.022 0.000 0.870 142 T HN 0.270 nan 8.240 nan 0.000 0.445 143 R N 1.523 121.879 120.500 -0.241 0.000 2.148 143 R HA 0.201 4.522 4.340 -0.032 0.000 0.227 143 R C 1.893 178.103 176.300 -0.150 0.000 1.103 143 R CA 1.023 56.976 56.100 -0.246 0.000 0.983 143 R CB -0.951 29.054 30.300 -0.493 0.000 0.874 143 R HN 0.349 nan 8.270 nan 0.000 0.451 144 G N 1.013 109.732 108.800 -0.136 0.000 2.622 144 G HA2 -0.482 3.459 3.960 -0.032 0.000 0.307 144 G HA3 -0.482 3.459 3.960 -0.032 0.000 0.307 144 G C 0.824 175.682 174.900 -0.072 0.000 1.226 144 G CA 1.317 46.368 45.100 -0.082 0.000 0.997 144 G HN 0.565 nan 8.290 nan 0.000 0.551 145 S N -0.602 115.070 115.700 -0.046 0.000 2.561 145 S HA 0.252 4.703 4.470 -0.032 0.000 0.225 145 S C 1.042 175.626 174.600 -0.027 0.000 0.977 145 S CA 1.542 59.723 58.200 -0.031 0.000 0.926 145 S CB -0.081 63.107 63.200 -0.020 0.000 0.769 145 S HN 0.947 nan 8.310 nan 0.000 0.533 146 T N 5.093 119.626 114.554 -0.035 0.000 2.779 146 T HA 0.346 4.677 4.350 -0.032 0.000 0.296 146 T C -2.543 172.148 174.700 -0.014 0.000 0.938 146 T CA -1.021 61.071 62.100 -0.013 0.000 1.119 146 T CB 0.769 69.636 68.868 -0.001 0.000 0.891 146 T HN 0.176 nan 8.240 nan 0.000 0.526 147 P HA 0.285 nan 4.420 nan 0.000 0.269 147 P C -0.893 176.439 177.300 0.053 0.000 1.209 147 P CA -0.404 62.711 63.100 0.025 0.000 0.776 147 P CB 0.419 32.138 31.700 0.031 0.000 0.876 148 A N 2.996 125.868 122.820 0.087 0.000 2.327 148 A HA 0.408 4.709 4.320 -0.032 0.000 0.283 148 A C -0.130 177.531 177.584 0.129 0.000 1.127 148 A CA -0.421 51.727 52.037 0.185 0.000 0.810 148 A CB 0.065 19.266 19.000 0.336 0.000 1.066 148 A HN 0.507 nan 8.150 nan 0.000 0.492 149 N N 2.080 120.849 118.700 0.115 0.000 2.342 149 N HA 0.211 4.932 4.740 -0.032 0.000 0.293 149 N C -1.012 174.517 175.510 0.032 0.000 1.026 149 N CA -0.502 52.580 53.050 0.054 0.000 0.857 149 N CB 1.706 40.207 38.487 0.024 0.000 1.256 149 N HN 0.640 nan 8.380 nan 0.000 0.484 150 E N 1.414 121.626 120.200 0.020 0.000 2.344 150 E HA 0.093 4.424 4.350 -0.032 0.000 0.270 150 E C 0.425 177.017 176.600 -0.013 0.000 1.021 150 E CA -0.056 56.346 56.400 0.004 0.000 0.887 150 E CB 1.715 31.422 29.700 0.012 0.000 0.997 150 E HN 0.295 nan 8.360 nan 0.000 0.429 151 V N 2.770 122.672 119.914 -0.020 0.000 3.219 151 V HA -0.045 4.056 4.120 -0.032 0.000 0.240 151 V C 0.343 176.438 176.094 0.002 0.000 1.222 151 V CA 0.017 62.304 62.300 -0.022 0.000 1.181 151 V CB -0.032 31.756 31.823 -0.059 0.000 0.941 151 V HN 0.597 nan 8.190 nan 0.000 0.471 152 Y N 3.532 123.774 120.300 -0.096 0.000 2.584 152 Y HA 0.411 4.949 4.550 -0.019 0.000 0.351 152 Y C 0.141 175.953 175.900 -0.147 0.000 1.030 152 Y CA 0.267 58.280 58.100 -0.145 0.000 1.332 152 Y CB -0.207 38.143 38.460 -0.183 0.000 1.148 152 Y HN 0.112 nan 8.280 nan 0.000 0.528 153 K N 5.818 125.931 120.400 -0.478 0.000 2.619 153 K HA 0.219 4.520 4.320 -0.032 0.000 0.251 153 K C -0.913 175.448 176.600 -0.398 0.000 0.987 153 K CA -0.996 55.086 56.287 -0.342 0.000 0.844 153 K CB 1.614 34.020 32.500 -0.158 0.000 1.237 153 K HN 0.560 nan 8.250 nan 0.000 0.447 154 K N 0.819 120.981 120.400 -0.397 0.000 3.393 154 K HA -0.191 4.110 4.320 -0.032 0.000 0.272 154 K C -0.918 175.465 176.600 -0.362 0.000 1.004 154 K CA 0.238 56.346 56.287 -0.298 0.000 0.764 154 K CB -1.808 30.588 32.500 -0.174 0.000 1.373 154 K HN 0.566 nan 8.250 nan 0.000 0.458 155 c N 0.763 119.004 118.600 -0.599 0.000 2.365 155 c HA 0.450 5.001 4.570 -0.032 0.000 0.351 155 c C -1.102 172.783 174.090 -0.341 0.000 1.240 155 c CA -1.515 54.459 56.329 -0.591 0.000 2.062 155 c CB 0.275 42.062 42.510 -1.204 0.000 2.387 155 c HN 0.404 nan 8.230 nan 0.000 0.537 156 P HA 0.283 nan 4.420 nan 0.000 0.271 156 P C 0.358 177.691 177.300 0.055 0.000 1.244 156 P CA 0.100 63.176 63.100 -0.041 0.000 0.793 156 P CB 0.237 31.940 31.700 0.006 0.000 0.984 157 G N 0.190 109.040 108.800 0.082 0.000 2.664 157 G HA2 0.284 4.225 3.960 -0.032 0.000 0.242 157 G HA3 0.284 4.225 3.960 -0.032 0.000 0.242 157 G C -0.185 174.844 174.900 0.215 0.000 1.225 157 G CA -0.432 44.769 45.100 0.167 0.000 0.849 157 G HN 0.458 nan 8.290 nan 0.000 0.581 158 M N 1.484 121.200 119.600 0.193 0.000 2.238 158 M HA 0.292 4.753 4.480 -0.032 0.000 0.350 158 M C -1.635 174.567 176.300 -0.162 0.000 1.321 158 M CA -1.777 53.464 55.300 -0.099 0.000 1.097 158 M CB 0.178 32.700 32.600 -0.130 0.000 1.713 158 M HN 0.280 nan 8.290 nan 0.000 0.455 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 62.991 63.100 -0.181 0.000 0.800 159 P CB 0.000 31.572 31.700 -0.214 0.000 0.726