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 2p77_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE MAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 E N 4.848 125.103 120.200 0.092 0.000 2.220 2 E HA 0.462 4.808 4.350 -0.005 0.000 0.272 2 E C -1.509 175.173 176.600 0.135 0.000 1.099 2 E CA 0.119 56.577 56.400 0.097 0.000 0.907 2 E CB 0.464 30.254 29.700 0.150 0.000 1.022 2 E HN 0.724 nan 8.360 nan 0.000 0.428 3 L N 5.110 126.370 121.223 0.062 0.000 2.385 3 L HA 0.425 4.762 4.340 -0.005 0.000 0.273 3 L C -1.125 175.742 176.870 -0.005 0.000 0.990 3 L CA -1.009 53.881 54.840 0.083 0.000 0.821 3 L CB 1.341 43.405 42.059 0.007 0.000 1.279 3 L HN 0.581 nan 8.230 nan 0.000 0.412 4 W N 4.385 125.642 121.300 -0.071 0.000 2.294 4 W HA 0.553 5.211 4.660 -0.002 0.000 0.314 4 W C -0.842 175.565 176.519 -0.187 0.000 1.044 4 W CA -0.300 56.976 57.345 -0.116 0.000 1.284 4 W CB 1.099 30.478 29.460 -0.136 0.000 1.231 4 W HN 0.157 nan 8.180 nan 0.000 0.419 5 L N 4.377 125.585 121.223 -0.026 0.000 2.275 5 L HA 0.519 4.856 4.340 -0.005 0.000 0.288 5 L C -0.083 176.728 176.870 -0.099 0.000 1.046 5 L CA -0.629 54.160 54.840 -0.085 0.000 0.805 5 L CB 0.956 42.967 42.059 -0.079 0.000 1.193 5 L HN 0.056 nan 8.230 nan 0.000 0.426 6 V N 3.731 123.533 119.914 -0.187 0.000 2.417 6 V HA 0.465 4.582 4.120 -0.005 0.000 0.291 6 V C 0.152 176.202 176.094 -0.074 0.000 1.024 6 V CA -0.833 61.374 62.300 -0.154 0.000 0.861 6 V CB 1.633 33.252 31.823 -0.341 0.000 0.985 6 V HN 0.673 nan 8.190 nan 0.000 0.436 7 R N 3.337 123.802 120.500 -0.058 0.000 2.265 7 R HA 0.325 4.662 4.340 -0.005 0.000 0.314 7 R C 0.214 176.447 176.300 -0.112 0.000 1.053 7 R CA -0.600 55.427 56.100 -0.122 0.000 0.931 7 R CB 0.517 30.733 30.300 -0.139 0.000 1.024 7 R HN 1.001 nan 8.270 nan 0.000 0.457 8 H N 1.778 120.842 119.070 -0.010 0.000 2.913 8 H HA 0.185 4.738 4.556 -0.005 0.000 0.365 8 H C 0.517 175.866 175.328 0.034 0.000 1.155 8 H CA 0.029 56.083 56.048 0.010 0.000 1.417 8 H CB 0.242 29.961 29.762 -0.072 0.000 1.386 8 H HN 0.728 nan 8.280 nan 0.000 0.614 9 G N 0.560 109.503 108.800 0.237 0.000 2.664 9 G HA2 0.173 4.130 3.960 -0.005 0.000 0.242 9 G HA3 0.173 4.130 3.960 -0.005 0.000 0.242 9 G C -0.519 174.533 174.900 0.253 0.000 1.225 9 G CA -0.348 44.854 45.100 0.169 0.000 0.849 9 G HN 0.976 nan 8.290 nan 0.000 0.581 10 E N -0.933 119.356 120.200 0.148 0.000 2.418 10 E HA 0.384 4.731 4.350 -0.005 0.000 0.261 10 E C 0.436 177.120 176.600 0.138 0.000 1.070 10 E CA -0.110 56.381 56.400 0.151 0.000 0.931 10 E CB 0.514 30.271 29.700 0.096 0.000 0.954 10 E HN 0.491 nan 8.360 nan 0.000 0.439 11 T N -0.533 114.109 114.554 0.145 0.000 2.883 11 T HA 0.296 4.642 4.350 -0.005 0.000 0.284 11 T C 1.071 175.830 174.700 0.099 0.000 1.041 11 T CA -0.978 61.167 62.100 0.074 0.000 1.007 11 T CB 0.568 69.450 68.868 0.023 0.000 1.220 11 T HN 0.487 nan 8.240 nan 0.000 0.552 12 L N -1.021 120.241 121.223 0.066 0.000 2.131 12 L HA 0.019 4.356 4.340 -0.005 0.000 0.210 12 L C 2.077 179.139 176.870 0.320 0.000 1.092 12 L CA 1.138 56.067 54.840 0.148 0.000 0.759 12 L CB -0.389 41.744 42.059 0.124 0.000 0.903 12 L HN 0.660 nan 8.230 nan 0.000 0.435 13 W N 0.244 121.579 121.300 0.058 0.000 2.961 13 W HA -0.075 4.582 4.660 -0.005 0.000 0.240 13 W C 2.253 178.805 176.519 0.054 0.000 1.305 13 W CA 0.426 57.805 57.345 0.056 0.000 1.465 13 W CB -1.162 28.336 29.460 0.064 0.000 1.135 13 W HN 0.299 nan 8.180 nan 0.000 0.688 14 N N 1.390 120.248 118.700 0.263 0.000 2.173 14 N HA -0.161 4.576 4.740 -0.005 0.000 0.184 14 N C 2.035 177.609 175.510 0.107 0.000 1.025 14 N CA 2.064 55.210 53.050 0.161 0.000 0.852 14 N CB -0.245 38.322 38.487 0.133 0.000 0.998 14 N HN 0.214 nan 8.380 nan 0.000 0.427 15 R N 0.129 120.696 120.500 0.110 0.000 2.115 15 R HA 0.075 4.412 4.340 -0.005 0.000 0.226 15 R C 1.390 177.731 176.300 0.070 0.000 1.100 15 R CA 1.212 57.358 56.100 0.076 0.000 0.980 15 R CB -0.451 29.894 30.300 0.075 0.000 0.875 15 R HN 0.313 nan 8.270 nan 0.000 0.445 16 E N 0.684 120.942 120.200 0.097 0.000 2.358 16 E HA 0.018 4.364 4.350 -0.005 0.000 0.195 16 E C 0.455 177.053 176.600 -0.004 0.000 1.010 16 E CA 0.461 56.890 56.400 0.049 0.000 0.856 16 E CB 0.130 29.866 29.700 0.060 0.000 0.795 16 E HN 0.663 nan 8.360 nan 0.000 0.504 17 G N 2.209 111.020 108.800 0.019 0.000 2.272 17 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.280 17 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.280 17 G C -0.233 174.642 174.900 -0.041 0.000 1.067 17 G CA 0.249 45.352 45.100 0.005 0.000 0.902 17 G HN 0.104 nan 8.290 nan 0.000 0.500 18 R N -0.937 119.488 120.500 -0.124 0.000 2.589 18 R HA 0.573 4.909 4.340 -0.005 0.000 0.293 18 R C 0.731 176.927 176.300 -0.173 0.000 0.963 18 R CA -1.060 54.847 56.100 -0.321 0.000 0.905 18 R CB 1.304 31.041 30.300 -0.938 0.000 1.144 18 R HN 0.213 nan 8.270 nan 0.000 0.459 19 L N 3.716 124.774 121.223 -0.275 0.000 2.562 19 L HA 0.051 4.388 4.340 -0.005 0.000 0.271 19 L C -0.364 176.506 176.870 -0.001 0.000 1.167 19 L CA -0.057 54.545 54.840 -0.395 0.000 0.917 19 L CB 0.114 41.578 42.059 -0.991 0.000 1.187 19 L HN 0.282 nan 8.230 nan 0.000 0.482 20 L N 4.403 125.815 121.223 0.315 0.000 2.301 20 L HA 0.568 4.905 4.340 -0.005 0.000 0.278 20 L C 0.305 177.544 176.870 0.615 0.000 1.022 20 L CA 0.316 55.506 54.840 0.583 0.000 0.854 20 L CB 1.050 43.434 42.059 0.541 0.000 1.226 20 L HN 0.527 nan 8.230 nan 0.000 0.429 21 G N 3.064 112.246 108.800 0.637 0.000 2.583 21 G HA2 0.034 3.991 3.960 -0.005 0.000 0.214 21 G HA3 0.034 3.991 3.960 -0.005 0.000 0.214 21 G C -0.035 175.111 174.900 0.411 0.000 2.072 21 G CA 0.053 45.410 45.100 0.428 0.000 0.745 21 G HN 0.584 nan 8.290 nan 0.000 0.762 22 W N 2.178 123.533 121.300 0.092 0.000 3.256 22 W HA 0.358 5.015 4.660 -0.005 0.000 0.269 22 W C 0.640 177.156 176.519 -0.005 0.000 1.310 22 W CA -0.667 56.658 57.345 -0.033 0.000 1.673 22 W CB -0.944 28.408 29.460 -0.180 0.000 1.115 22 W HN -0.042 nan 8.180 nan 0.000 0.686 23 T N 1.513 116.228 114.554 0.269 0.000 2.829 23 T HA -0.092 4.255 4.350 -0.005 0.000 0.293 23 T C -0.043 174.646 174.700 -0.018 0.000 0.970 23 T CA 0.295 62.460 62.100 0.108 0.000 1.168 23 T CB 0.503 69.412 68.868 0.069 0.000 0.911 23 T HN -0.164 nan 8.240 nan 0.000 0.535 24 D N 4.345 124.715 120.400 -0.050 0.000 2.608 24 D HA 0.183 4.820 4.640 -0.005 0.000 0.224 24 D C 0.068 176.280 176.300 -0.147 0.000 1.123 24 D CA -0.124 53.823 54.000 -0.088 0.000 1.030 24 D CB -0.364 40.393 40.800 -0.072 0.000 1.093 24 D HN 0.431 nan 8.370 nan 0.000 0.497 25 L N 2.756 123.851 121.223 -0.214 0.000 2.418 25 L HA 0.416 4.753 4.340 -0.005 0.000 0.265 25 L C -1.672 175.091 176.870 -0.179 0.000 1.143 25 L CA -1.603 53.081 54.840 -0.260 0.000 0.809 25 L CB 0.911 42.728 42.059 -0.404 0.000 1.124 25 L HN 0.186 nan 8.230 nan 0.000 0.456 26 P HA 0.276 nan 4.420 nan 0.000 0.280 26 P C -0.818 176.431 177.300 -0.084 0.000 1.272 26 P CA -0.672 62.366 63.100 -0.104 0.000 0.819 26 P CB 1.172 32.823 31.700 -0.080 0.000 1.122 27 L N 0.468 121.657 121.223 -0.057 0.000 2.464 27 L HA 0.238 4.575 4.340 -0.005 0.000 0.264 27 L C 1.610 178.475 176.870 -0.009 0.000 1.199 27 L CA -0.164 54.665 54.840 -0.019 0.000 0.818 27 L CB 0.190 42.247 42.059 -0.003 0.000 1.102 27 L HN 0.507 nan 8.230 nan 0.000 0.473 28 T N -1.454 113.109 114.554 0.014 0.000 2.810 28 T HA 0.399 4.746 4.350 -0.005 0.000 0.277 28 T C 1.105 175.815 174.700 0.017 0.000 0.973 28 T CA -0.188 61.922 62.100 0.016 0.000 0.949 28 T CB 1.359 70.247 68.868 0.033 0.000 1.075 28 T HN 0.616 nan 8.240 nan 0.000 0.537 29 A N 0.177 123.007 122.820 0.016 0.000 1.883 29 A HA -0.087 4.229 4.320 -0.005 0.000 0.217 29 A C 2.269 179.866 177.584 0.021 0.000 1.186 29 A CA 2.076 54.122 52.037 0.014 0.000 0.624 29 A CB -1.277 17.731 19.000 0.013 0.000 0.822 29 A HN 0.949 nan 8.150 nan 0.000 0.444 30 E N 0.132 120.348 120.200 0.026 0.000 2.110 30 E HA -0.053 4.293 4.350 -0.005 0.000 0.193 30 E C 1.988 178.610 176.600 0.038 0.000 0.988 30 E CA 1.528 57.947 56.400 0.031 0.000 0.804 30 E CB -0.905 28.815 29.700 0.034 0.000 0.745 30 E HN 0.405 nan 8.360 nan 0.000 0.458 31 G N 0.342 109.168 108.800 0.044 0.000 2.442 31 G HA2 -0.292 3.664 3.960 -0.005 0.000 0.219 31 G HA3 -0.292 3.664 3.960 -0.005 0.000 0.219 31 G C 1.467 176.396 174.900 0.048 0.000 1.141 31 G CA 0.876 46.010 45.100 0.058 0.000 0.763 31 G HN 0.364 nan 8.290 nan 0.000 0.554 32 E N 0.356 120.575 120.200 0.031 0.000 2.106 32 E HA 0.017 4.364 4.350 -0.005 0.000 0.192 32 E C 2.930 179.546 176.600 0.025 0.000 0.984 32 E CA 0.640 57.053 56.400 0.021 0.000 0.806 32 E CB -0.136 29.569 29.700 0.008 0.000 0.750 32 E HN 0.414 nan 8.360 nan 0.000 0.458 33 A N 1.310 124.146 122.820 0.027 0.000 1.902 33 A HA -0.256 4.061 4.320 -0.005 0.000 0.217 33 A C 2.049 179.655 177.584 0.037 0.000 1.181 33 A CA 1.381 53.434 52.037 0.027 0.000 0.623 33 A CB -0.449 18.566 19.000 0.025 0.000 0.818 33 A HN 0.180 nan 8.150 nan 0.000 0.443 34 Q N -0.498 119.328 119.800 0.044 0.000 2.084 34 Q HA -0.125 4.212 4.340 -0.005 0.000 0.202 34 Q C 2.406 178.447 176.000 0.068 0.000 0.978 34 Q CA 1.412 57.248 55.803 0.054 0.000 0.844 34 Q CB -0.426 28.346 28.738 0.056 0.000 0.898 34 Q HN 0.685 nan 8.270 nan 0.000 0.426 35 A N 1.392 124.253 122.820 0.068 0.000 1.877 35 A HA -0.190 4.127 4.320 -0.005 0.000 0.216 35 A C 2.041 179.671 177.584 0.076 0.000 1.186 35 A CA 1.258 53.344 52.037 0.081 0.000 0.620 35 A CB -0.414 18.618 19.000 0.053 0.000 0.822 35 A HN 0.192 nan 8.150 nan 0.000 0.443 36 R N -0.730 119.800 120.500 0.049 0.000 2.091 36 R HA -0.104 4.233 4.340 -0.005 0.000 0.238 36 R C 2.390 178.719 176.300 0.049 0.000 1.136 36 R CA 1.562 57.686 56.100 0.039 0.000 0.959 36 R CB -0.298 30.016 30.300 0.023 0.000 0.856 36 R HN 0.474 nan 8.270 nan 0.000 0.437 37 R N 0.458 120.989 120.500 0.052 0.000 2.193 37 R HA -0.083 4.254 4.340 -0.005 0.000 0.229 37 R C 2.185 178.528 176.300 0.071 0.000 1.110 37 R CA 0.878 57.009 56.100 0.052 0.000 0.988 37 R CB -0.229 30.099 30.300 0.048 0.000 0.871 37 R HN 0.260 nan 8.270 nan 0.000 0.458 38 L N 0.756 122.039 121.223 0.099 0.000 2.275 38 L HA -0.069 4.268 4.340 -0.005 0.000 0.215 38 L C 1.170 178.129 176.870 0.148 0.000 1.119 38 L CA 0.699 55.620 54.840 0.136 0.000 0.790 38 L CB -0.222 41.954 42.059 0.195 0.000 0.919 38 L HN 0.048 nan 8.230 nan 0.000 0.443 39 K N 0.360 120.832 120.400 0.120 0.000 2.447 39 K HA 0.153 4.470 4.320 -0.005 0.000 0.281 39 K C 1.005 177.630 176.600 0.042 0.000 1.031 39 K CA 0.828 57.166 56.287 0.084 0.000 1.019 39 K CB 0.350 32.870 32.500 0.033 0.000 0.918 39 K HN 0.218 nan 8.250 nan 0.000 0.476 40 G N 2.508 111.320 108.800 0.020 0.000 2.217 40 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.246 40 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.246 40 G C 0.606 175.508 174.900 0.004 0.000 0.990 40 G CA 0.347 45.445 45.100 -0.004 0.000 0.627 40 G HN 0.743 nan 8.290 nan 0.000 0.522 41 A N -0.543 122.294 122.820 0.028 0.000 2.197 41 A HA 0.755 5.072 4.320 -0.005 0.000 0.210 41 A C 0.933 178.492 177.584 -0.042 0.000 1.180 41 A CA 0.540 52.590 52.037 0.023 0.000 0.846 41 A CB 0.250 19.288 19.000 0.062 0.000 0.884 41 A HN 0.575 nan 8.150 nan 0.000 0.487 42 L N 1.738 122.937 121.223 -0.040 0.000 2.325 42 L HA 0.393 4.730 4.340 -0.005 0.000 0.278 42 L C -2.139 174.598 176.870 -0.223 0.000 1.023 42 L CA -2.257 52.460 54.840 -0.204 0.000 0.811 42 L CB 1.466 43.537 42.059 0.020 0.000 1.249 42 L HN 0.105 nan 8.230 nan 0.000 0.431 43 P HA 0.058 nan 4.420 nan 0.000 0.272 43 P C -0.693 176.568 177.300 -0.065 0.000 1.223 43 P CA -0.406 62.489 63.100 -0.342 0.000 0.784 43 P CB 0.823 32.190 31.700 -0.554 0.000 0.923 44 S N 1.844 117.521 115.700 -0.038 0.000 3.072 44 S HA 0.293 4.759 4.470 -0.005 0.000 0.306 44 S C 0.354 174.988 174.600 0.058 0.000 1.207 44 S CA -0.263 57.944 58.200 0.011 0.000 1.008 44 S CB -0.983 62.181 63.200 -0.058 0.000 1.390 44 S HN 0.277 nan 8.310 nan 0.000 0.523 45 L N 2.340 123.655 121.223 0.153 0.000 2.283 45 L HA 0.581 4.918 4.340 -0.005 0.000 0.259 45 L C -2.406 174.562 176.870 0.163 0.000 1.027 45 L CA -2.940 51.969 54.840 0.116 0.000 0.828 45 L CB 1.258 43.363 42.059 0.077 0.000 1.380 45 L HN 0.174 nan 8.230 nan 0.000 0.425 46 P HA 0.142 nan 4.420 nan 0.000 0.267 46 P C -1.259 176.035 177.300 -0.010 0.000 1.200 46 P CA 0.016 63.135 63.100 0.031 0.000 0.772 46 P CB 0.657 32.383 31.700 0.043 0.000 0.855 47 A N 2.506 125.240 122.820 -0.143 0.000 2.374 47 A HA 0.809 5.126 4.320 -0.005 0.000 0.317 47 A C -1.229 176.117 177.584 -0.397 0.000 1.094 47 A CA -0.380 51.596 52.037 -0.102 0.000 0.765 47 A CB 0.724 19.820 19.000 0.159 0.000 1.268 47 A HN 0.378 nan 8.150 nan 0.000 0.438 48 F N 0.208 120.287 119.950 0.214 0.000 2.588 48 F HA 0.778 5.303 4.527 -0.004 0.000 0.314 48 F C 0.485 176.436 175.800 0.252 0.000 1.069 48 F CA -0.285 57.876 58.000 0.267 0.000 0.931 48 F CB 2.648 41.836 39.000 0.312 0.000 1.260 48 F HN 0.595 nan 8.300 nan 0.000 0.465 49 S N 0.440 116.374 115.700 0.389 0.000 2.550 49 S HA 0.501 4.968 4.470 -0.005 0.000 0.270 49 S C -0.955 173.738 174.600 0.156 0.000 1.145 49 S CA -0.646 57.711 58.200 0.262 0.000 0.852 49 S CB 1.558 64.880 63.200 0.202 0.000 1.119 49 S HN 0.810 nan 8.310 nan 0.000 0.465 50 S N 1.244 117.013 115.700 0.114 0.000 2.568 50 S HA 0.116 4.583 4.470 -0.005 0.000 0.282 50 S C 0.975 175.602 174.600 0.046 0.000 1.338 50 S CA 0.471 58.727 58.200 0.094 0.000 1.045 50 S CB 0.264 63.624 63.200 0.267 0.000 0.873 50 S HN 0.783 nan 8.310 nan 0.000 0.516 51 D N 3.432 123.819 120.400 -0.021 0.000 2.349 51 D HA -0.004 4.633 4.640 -0.005 0.000 0.224 51 D C 0.515 176.771 176.300 -0.073 0.000 1.029 51 D CA 0.060 54.023 54.000 -0.062 0.000 0.879 51 D CB -0.326 40.407 40.800 -0.112 0.000 0.906 51 D HN 0.456 nan 8.370 nan 0.000 0.528 52 L N 0.918 122.117 121.223 -0.039 0.000 2.426 52 L HA 0.018 4.355 4.340 -0.005 0.000 0.271 52 L C 1.774 178.614 176.870 -0.050 0.000 1.169 52 L CA -0.777 54.037 54.840 -0.044 0.000 0.836 52 L CB 0.976 43.053 42.059 0.030 0.000 1.112 52 L HN -0.087 nan 8.230 nan 0.000 0.465 53 L N 3.980 125.158 121.223 -0.076 0.000 2.010 53 L HA -0.281 4.056 4.340 -0.005 0.000 0.219 53 L C 2.843 179.651 176.870 -0.105 0.000 1.077 53 L CA 2.158 56.946 54.840 -0.087 0.000 0.773 53 L CB -0.562 41.443 42.059 -0.089 0.000 0.892 53 L HN 0.760 nan 8.230 nan 0.000 0.436 54 R N -0.591 119.819 120.500 -0.150 0.000 2.127 54 R HA -0.120 4.217 4.340 -0.005 0.000 0.238 54 R C 2.012 178.215 176.300 -0.162 0.000 1.134 54 R CA 1.447 57.420 56.100 -0.211 0.000 0.975 54 R CB -1.065 28.965 30.300 -0.450 0.000 0.865 54 R HN 0.462 nan 8.270 nan 0.000 0.447 55 A N 1.814 124.545 122.820 -0.149 0.000 1.855 55 A HA -0.012 4.305 4.320 -0.005 0.000 0.213 55 A C 2.257 179.799 177.584 -0.069 0.000 1.195 55 A CA 0.780 52.777 52.037 -0.065 0.000 0.610 55 A CB -0.330 18.622 19.000 -0.078 0.000 0.837 55 A HN 0.261 nan 8.150 nan 0.000 0.444 56 R N -0.912 119.541 120.500 -0.079 0.000 2.096 56 R HA -0.177 4.160 4.340 -0.005 0.000 0.240 56 R C 2.452 178.663 176.300 -0.147 0.000 1.139 56 R CA 1.836 57.871 56.100 -0.108 0.000 0.952 56 R CB -0.293 29.959 30.300 -0.080 0.000 0.854 56 R HN 0.422 nan 8.270 nan 0.000 0.436 57 R N 0.208 120.641 120.500 -0.112 0.000 2.096 57 R HA -0.074 4.263 4.340 -0.005 0.000 0.235 57 R C 2.071 178.302 176.300 -0.114 0.000 1.127 57 R CA 1.887 57.927 56.100 -0.100 0.000 0.968 57 R CB -0.430 29.827 30.300 -0.072 0.000 0.861 57 R HN 0.134 nan 8.270 nan 0.000 0.440 58 T N 0.034 114.524 114.554 -0.107 0.000 2.777 58 T HA -0.091 4.256 4.350 -0.005 0.000 0.266 58 T C 1.756 176.265 174.700 -0.318 0.000 1.040 58 T CA 1.323 63.375 62.100 -0.081 0.000 1.141 58 T CB -0.391 68.521 68.868 0.074 0.000 0.868 58 T HN 0.423 nan 8.240 nan 0.000 0.444 59 A N 1.437 123.836 122.820 -0.702 0.000 1.877 59 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 59 A C 2.235 179.520 177.584 -0.499 0.000 1.186 59 A CA 1.958 53.167 52.037 -1.379 0.000 0.620 59 A CB -0.657 17.641 19.000 -1.171 0.000 0.822 59 A HN 0.613 nan 8.150 nan 0.000 0.443 60 E N -0.475 119.558 120.200 -0.279 0.000 2.038 60 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 60 E C 2.008 178.555 176.600 -0.089 0.000 1.000 60 E CA 1.629 57.946 56.400 -0.137 0.000 0.803 60 E CB -0.230 29.405 29.700 -0.108 0.000 0.750 60 E HN 0.653 nan 8.360 nan 0.000 0.448 61 M N 0.022 119.574 119.600 -0.079 0.000 2.460 61 M HA -0.066 4.411 4.480 -0.005 0.000 0.263 61 M C 1.992 178.297 176.300 0.009 0.000 1.071 61 M CA 1.052 56.333 55.300 -0.032 0.000 1.096 61 M CB 0.161 32.749 32.600 -0.020 0.000 1.408 61 M HN 0.155 nan 8.290 nan 0.000 0.463 62 A N -0.216 122.629 122.820 0.041 0.000 2.251 62 A HA 0.405 4.722 4.320 -0.005 0.000 0.209 62 A C 1.597 179.290 177.584 0.182 0.000 1.187 62 A CA 0.745 52.902 52.037 0.200 0.000 0.823 62 A CB -0.503 18.735 19.000 0.397 0.000 0.846 62 A HN 0.606 nan 8.150 nan 0.000 0.486 63 G N -2.114 106.697 108.800 0.018 0.000 2.130 63 G HA2 -0.197 3.759 3.960 -0.005 0.000 0.216 63 G HA3 -0.197 3.759 3.960 -0.005 0.000 0.216 63 G C -0.171 174.493 174.900 -0.394 0.000 0.999 63 G CA 0.085 45.071 45.100 -0.191 0.000 0.686 63 G HN 0.307 nan 8.290 nan 0.000 0.515 64 F N 0.290 120.181 119.950 -0.099 0.000 2.575 64 F HA 0.750 5.275 4.527 -0.002 0.000 0.330 64 F C 0.749 176.477 175.800 -0.120 0.000 1.056 64 F CA -0.933 57.020 58.000 -0.080 0.000 0.964 64 F CB 2.390 41.385 39.000 -0.008 0.000 1.258 64 F HN -0.060 nan 8.300 nan 0.000 0.484 65 S N 2.243 118.010 115.700 0.112 0.000 2.060 65 S HA 0.321 4.788 4.470 -0.005 0.000 0.156 65 S C -2.624 171.992 174.600 0.027 0.000 1.690 65 S CA -0.958 57.257 58.200 0.025 0.000 1.238 65 S CB -0.011 63.183 63.200 -0.011 0.000 1.150 65 S HN 0.275 nan 8.310 nan 0.000 0.437 66 P HA 0.300 nan 4.420 nan 0.000 0.277 66 P C -0.368 176.931 177.300 -0.002 0.000 1.240 66 P CA -0.655 62.453 63.100 0.014 0.000 0.798 66 P CB 0.810 32.566 31.700 0.094 0.000 0.979 67 R N 1.655 122.139 120.500 -0.026 0.000 2.390 67 R HA 0.345 4.682 4.340 -0.005 0.000 0.291 67 R C -0.171 176.266 176.300 0.228 0.000 1.070 67 R CA -0.510 55.646 56.100 0.094 0.000 1.014 67 R CB 0.077 30.494 30.300 0.196 0.000 1.007 67 R HN 0.459 nan 8.270 nan 0.000 0.466 68 L N 4.908 126.159 121.223 0.047 0.000 2.326 68 L HA 0.323 4.660 4.340 -0.005 0.000 0.278 68 L C -0.904 175.885 176.870 -0.136 0.000 1.092 68 L CA -0.412 54.442 54.840 0.023 0.000 0.810 68 L CB 0.691 42.717 42.059 -0.055 0.000 1.153 68 L HN 0.636 nan 8.230 nan 0.000 0.439 69 Y N 2.693 122.995 120.300 0.003 0.000 2.332 69 Y HA 0.261 4.808 4.550 -0.006 0.000 0.325 69 Y C -1.783 174.010 175.900 -0.179 0.000 1.054 69 Y CA -1.434 56.618 58.100 -0.080 0.000 1.119 69 Y CB 1.826 40.184 38.460 -0.170 0.000 1.168 69 Y HN 0.406 nan 8.280 nan 0.000 0.439 70 P HA -0.109 nan 4.420 nan 0.000 0.225 70 P C 0.593 177.820 177.300 -0.121 0.000 1.148 70 P CA 1.219 64.230 63.100 -0.148 0.000 0.779 70 P CB 0.467 32.056 31.700 -0.185 0.000 0.780 71 E N -0.571 119.569 120.200 -0.100 0.000 2.333 71 E HA -0.061 4.286 4.350 -0.005 0.000 0.198 71 E C 1.541 177.977 176.600 -0.272 0.000 1.007 71 E CA 0.651 56.958 56.400 -0.154 0.000 0.845 71 E CB -0.739 28.877 29.700 -0.140 0.000 0.766 71 E HN 0.291 nan 8.360 nan 0.000 0.507 72 L N 0.351 121.386 121.223 -0.313 0.000 2.611 72 L HA 0.150 4.487 4.340 -0.005 0.000 0.229 72 L C 0.615 177.538 176.870 0.088 0.000 1.137 72 L CA -0.182 54.536 54.840 -0.202 0.000 0.901 72 L CB 0.141 42.055 42.059 -0.242 0.000 1.098 72 L HN -0.047 nan 8.230 nan 0.000 0.456 73 R N 0.690 121.222 120.500 0.053 0.000 2.738 73 R HA 0.067 4.404 4.340 -0.005 0.000 0.268 73 R C 0.395 176.769 176.300 0.123 0.000 1.062 73 R CA -0.343 55.772 56.100 0.025 0.000 1.158 73 R CB 0.587 30.778 30.300 -0.182 0.000 1.046 73 R HN -0.059 nan 8.270 nan 0.000 0.493 74 E N 1.507 121.533 120.200 -0.291 0.000 2.428 74 E HA -0.005 4.342 4.350 -0.005 0.000 0.257 74 E C -0.266 176.318 176.600 -0.026 0.000 1.197 74 E CA -0.141 56.194 56.400 -0.109 0.000 0.974 74 E CB 0.450 29.994 29.700 -0.259 0.000 0.976 74 E HN 0.431 nan 8.360 nan 0.000 0.463 75 I N 2.062 122.238 120.570 -0.658 0.000 2.813 75 I HA -0.028 4.139 4.170 -0.005 0.000 0.287 75 I C -0.132 175.524 176.117 -0.769 0.000 1.196 75 I CA -0.142 60.593 61.300 -0.942 0.000 1.421 75 I CB 0.378 37.450 38.000 -1.546 0.000 1.365 75 I HN 0.590 nan 8.210 nan 0.000 0.591 76 H N 7.300 125.811 119.070 -0.932 0.000 2.782 76 H HA 0.183 4.736 4.556 -0.005 0.000 0.285 76 H C -0.123 174.758 175.328 -0.746 0.000 1.093 76 H CA -0.406 54.879 56.048 -1.272 0.000 1.410 76 H CB 0.333 28.983 29.762 -1.853 0.000 1.439 76 H HN 0.485 nan 8.280 nan 0.000 0.469 77 F N 3.440 123.212 119.950 -0.296 0.000 2.802 77 F HA 0.095 4.619 4.527 -0.005 0.000 0.300 77 F C 2.116 177.652 175.800 -0.442 0.000 1.168 77 F CA 0.847 58.702 58.000 -0.242 0.000 1.433 77 F CB -0.448 38.522 39.000 -0.049 0.000 1.115 77 F HN 0.886 nan 8.300 nan 0.000 0.582 78 G N 1.111 109.466 108.800 -0.742 0.000 2.622 78 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.307 78 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.307 78 G C 1.439 176.219 174.900 -0.200 0.000 1.226 78 G CA 0.680 45.398 45.100 -0.637 0.000 0.997 78 G HN 0.564 nan 8.290 nan 0.000 0.551 79 A N -0.552 122.169 122.820 -0.165 0.000 2.178 79 A HA 0.329 4.646 4.320 -0.005 0.000 0.218 79 A C 2.364 179.898 177.584 -0.084 0.000 1.157 79 A CA 1.916 53.899 52.037 -0.090 0.000 0.689 79 A CB -0.304 18.643 19.000 -0.088 0.000 0.787 79 A HN 0.824 nan 8.150 nan 0.000 0.465 80 L N -0.096 121.065 121.223 -0.104 0.000 2.592 80 L HA 0.074 4.411 4.340 -0.005 0.000 0.227 80 L C 0.079 176.904 176.870 -0.076 0.000 1.127 80 L CA -0.288 54.478 54.840 -0.123 0.000 0.884 80 L CB -0.210 41.739 42.059 -0.182 0.000 1.065 80 L HN 0.240 nan 8.230 nan 0.000 0.457 81 E N 1.166 121.400 120.200 0.057 0.000 2.480 81 E HA 0.056 4.403 4.350 -0.005 0.000 0.258 81 E C 1.165 177.803 176.600 0.062 0.000 0.984 81 E CA 0.965 57.468 56.400 0.172 0.000 0.930 81 E CB 0.766 30.634 29.700 0.280 0.000 0.936 81 E HN 0.370 nan 8.360 nan 0.000 0.466 82 G N 2.367 111.133 108.800 -0.057 0.000 2.184 82 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.264 82 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.264 82 G C 0.514 175.089 174.900 -0.541 0.000 0.975 82 G CA 0.264 44.987 45.100 -0.629 0.000 0.642 82 G HN 0.798 nan 8.290 nan 0.000 0.536 83 A N 0.239 122.856 122.820 -0.339 0.000 2.425 83 A HA 0.649 4.965 4.320 -0.005 0.000 0.249 83 A C 0.776 178.193 177.584 -0.278 0.000 1.084 83 A CA -0.097 51.776 52.037 -0.273 0.000 0.781 83 A CB 0.334 19.198 19.000 -0.225 0.000 1.019 83 A HN 0.861 nan 8.150 nan 0.000 0.490 84 L N 3.163 124.256 121.223 -0.217 0.000 2.410 84 L HA -0.034 4.303 4.340 -0.005 0.000 0.273 84 L C 1.467 178.290 176.870 -0.078 0.000 1.152 84 L CA -0.219 54.533 54.840 -0.147 0.000 0.855 84 L CB 0.679 42.669 42.059 -0.114 0.000 1.129 84 L HN 1.060 nan 8.230 nan 0.000 0.463 85 W N 4.147 125.346 121.300 -0.168 0.000 2.338 85 W HA -0.238 4.419 4.660 -0.005 0.000 0.304 85 W C 1.797 178.268 176.519 -0.081 0.000 1.212 85 W CA 2.071 59.339 57.345 -0.128 0.000 1.264 85 W CB 0.116 29.512 29.460 -0.107 0.000 1.142 85 W HN 0.883 nan 8.180 nan 0.000 0.512 86 E N 0.018 120.229 120.200 0.019 0.000 2.086 86 E HA -0.304 4.043 4.350 -0.005 0.000 0.200 86 E C 1.813 178.318 176.600 -0.159 0.000 1.012 86 E CA 2.931 59.302 56.400 -0.048 0.000 0.812 86 E CB -0.529 29.182 29.700 0.019 0.000 0.743 86 E HN 0.215 nan 8.360 nan 0.000 0.453 87 T N -1.040 113.426 114.554 -0.146 0.000 3.188 87 T HA 0.154 4.501 4.350 -0.005 0.000 0.250 87 T C 0.491 175.094 174.700 -0.162 0.000 1.077 87 T CA -0.491 61.528 62.100 -0.134 0.000 0.967 87 T CB 0.030 68.841 68.868 -0.095 0.000 1.006 87 T HN -0.002 nan 8.240 nan 0.000 0.552 88 L N 3.148 124.212 121.223 -0.264 0.000 2.453 88 L HA 0.270 4.607 4.340 -0.005 0.000 0.272 88 L C 0.430 177.201 176.870 -0.166 0.000 1.182 88 L CA -0.155 54.542 54.840 -0.238 0.000 0.858 88 L CB 0.316 42.101 42.059 -0.457 0.000 1.120 88 L HN 0.262 nan 8.230 nan 0.000 0.474 89 D N 6.207 126.604 120.400 -0.005 0.000 2.525 89 D HA -0.045 4.592 4.640 -0.005 0.000 0.235 89 D C -1.714 174.525 176.300 -0.102 0.000 1.137 89 D CA -0.971 53.001 54.000 -0.047 0.000 0.868 89 D CB 1.510 42.278 40.800 -0.053 0.000 1.180 89 D HN 0.401 nan 8.370 nan 0.000 0.465 90 P HA -0.207 nan 4.420 nan 0.000 0.217 90 P C 1.248 178.492 177.300 -0.093 0.000 1.151 90 P CA 1.850 64.884 63.100 -0.111 0.000 0.849 90 P CB 0.007 31.656 31.700 -0.084 0.000 0.787 91 R N -2.002 118.416 120.500 -0.136 0.000 2.096 91 R HA -0.170 4.167 4.340 -0.005 0.000 0.235 91 R C 1.814 178.078 176.300 -0.060 0.000 1.127 91 R CA 1.570 57.582 56.100 -0.146 0.000 0.968 91 R CB -1.597 28.536 30.300 -0.278 0.000 0.861 91 R HN 0.151 nan 8.270 nan 0.000 0.440 92 Y N 1.479 121.781 120.300 0.004 0.000 2.220 92 Y HA 0.045 4.592 4.550 -0.005 0.000 0.291 92 Y C 2.258 178.126 175.900 -0.054 0.000 1.129 92 Y CA 0.773 58.916 58.100 0.072 0.000 1.161 92 Y CB -0.204 38.301 38.460 0.074 0.000 0.997 92 Y HN 0.008 nan 8.280 nan 0.000 0.522 93 K N -0.091 120.271 120.400 -0.064 0.000 2.063 93 K HA -0.245 4.072 4.320 -0.005 0.000 0.208 93 K C 2.039 178.687 176.600 0.079 0.000 1.048 93 K CA 1.753 57.894 56.287 -0.243 0.000 0.928 93 K CB -0.140 32.100 32.500 -0.434 0.000 0.713 93 K HN 0.155 nan 8.250 nan 0.000 0.442 94 E N 0.960 121.198 120.200 0.063 0.000 2.051 94 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 94 E C 1.741 178.423 176.600 0.136 0.000 0.991 94 E CA 1.552 58.012 56.400 0.100 0.000 0.799 94 E CB -0.178 29.556 29.700 0.057 0.000 0.748 94 E HN 0.283 nan 8.360 nan 0.000 0.449 95 A N 0.326 123.238 122.820 0.152 0.000 1.902 95 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 95 A C 2.318 179.977 177.584 0.126 0.000 1.181 95 A CA 1.493 53.639 52.037 0.182 0.000 0.623 95 A CB -0.703 18.494 19.000 0.328 0.000 0.818 95 A HN 0.341 nan 8.150 nan 0.000 0.443 96 L N -0.832 120.437 121.223 0.077 0.000 2.109 96 L HA -0.108 4.229 4.340 -0.005 0.000 0.207 96 L C 2.537 179.559 176.870 0.253 0.000 1.086 96 L CA 0.741 55.623 54.840 0.069 0.000 0.760 96 L CB -0.464 41.660 42.059 0.109 0.000 0.910 96 L HN 0.365 nan 8.230 nan 0.000 0.437 97 L N -0.473 120.915 121.223 0.275 0.000 2.017 97 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 97 L C 2.513 179.505 176.870 0.203 0.000 1.073 97 L CA 1.373 56.351 54.840 0.230 0.000 0.745 97 L CB -0.386 41.809 42.059 0.226 0.000 0.894 97 L HN 0.207 nan 8.230 nan 0.000 0.432 98 R N -1.081 119.540 120.500 0.202 0.000 2.310 98 R HA -0.010 4.327 4.340 -0.005 0.000 0.202 98 R C 0.076 176.557 176.300 0.301 0.000 0.933 98 R CA -0.145 56.073 56.100 0.197 0.000 1.054 98 R CB 0.057 30.446 30.300 0.149 0.000 0.985 98 R HN 0.052 nan 8.270 nan 0.000 0.489 99 F N 2.063 122.068 119.950 0.091 0.000 3.039 99 F HA -0.318 4.205 4.527 -0.005 0.000 0.287 99 F C -0.327 175.551 175.800 0.131 0.000 0.956 99 F CA 1.092 59.154 58.000 0.103 0.000 0.971 99 F CB -1.130 37.936 39.000 0.110 0.000 0.943 99 F HN 0.255 nan 8.300 nan 0.000 0.766 100 Q N -0.646 119.222 119.800 0.114 0.000 2.472 100 Q HA 0.574 4.911 4.340 -0.005 0.000 0.281 100 Q C 0.362 176.438 176.000 0.128 0.000 0.997 100 Q CA -0.779 55.085 55.803 0.101 0.000 0.828 100 Q CB 1.661 30.477 28.738 0.130 0.000 1.443 100 Q HN 1.058 nan 8.270 nan 0.000 0.390 101 G N 1.087 109.957 108.800 0.117 0.000 2.338 101 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.296 101 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.296 101 G C -0.993 174.040 174.900 0.222 0.000 1.040 101 G CA 0.615 45.795 45.100 0.134 0.000 1.004 101 G HN 0.577 nan 8.290 nan 0.000 0.509 102 F N 0.986 120.958 119.950 0.036 0.000 2.427 102 F HA 0.670 5.194 4.527 -0.005 0.000 0.348 102 F C -0.069 175.777 175.800 0.076 0.000 1.125 102 F CA -1.599 56.448 58.000 0.080 0.000 0.989 102 F CB 1.396 40.408 39.000 0.021 0.000 1.165 102 F HN 0.228 nan 8.300 nan 0.000 0.442 103 H N 7.146 125.937 119.070 -0.465 0.000 2.651 103 H HA 0.326 4.879 4.556 -0.005 0.000 0.252 103 H C -2.589 172.440 175.328 -0.498 0.000 1.365 103 H CA -2.176 53.592 56.048 -0.466 0.000 1.539 103 H CB 0.979 30.620 29.762 -0.201 0.000 1.621 103 H HN 0.411 nan 8.280 nan 0.000 0.526 104 P HA 0.109 nan 4.420 nan 0.000 0.268 104 P C -2.778 174.366 177.300 -0.261 0.000 1.205 104 P CA -1.344 61.471 63.100 -0.475 0.000 0.771 104 P CB 0.874 32.209 31.700 -0.609 0.000 0.858 105 P HA 0.040 nan 4.420 nan 0.000 0.265 105 P C 1.096 178.285 177.300 -0.185 0.000 1.193 105 P CA 1.199 64.197 63.100 -0.169 0.000 0.765 105 P CB -0.096 31.540 31.700 -0.106 0.000 0.823 106 G N 1.816 110.518 108.800 -0.164 0.000 2.166 106 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.260 106 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.260 106 G C 0.576 175.294 174.900 -0.304 0.000 0.986 106 G CA 0.151 45.158 45.100 -0.156 0.000 0.683 106 G HN 0.892 nan 8.290 nan 0.000 0.527 107 G N -1.225 107.366 108.800 -0.348 0.000 3.217 107 G HA2 0.675 4.632 3.960 -0.005 0.000 0.213 107 G HA3 0.675 4.632 3.960 -0.005 0.000 0.213 107 G C -0.664 174.047 174.900 -0.316 0.000 1.294 107 G CA 0.163 44.905 45.100 -0.596 0.000 0.987 107 G HN 0.489 nan 8.290 nan 0.000 0.584 108 E N -0.264 119.696 120.200 -0.400 0.000 2.183 108 E HA 0.489 4.836 4.350 -0.005 0.000 0.271 108 E C 0.174 176.511 176.600 -0.439 0.000 0.919 108 E CA -0.600 55.608 56.400 -0.320 0.000 0.781 108 E CB 1.386 30.931 29.700 -0.258 0.000 1.140 108 E HN 0.531 nan 8.360 nan 0.000 0.402 109 S N 3.588 118.897 115.700 -0.653 0.000 2.592 109 S HA 0.150 4.617 4.470 -0.005 0.000 0.271 109 S C 1.270 175.742 174.600 -0.213 0.000 1.326 109 S CA -0.683 57.136 58.200 -0.634 0.000 1.024 109 S CB 0.916 63.616 63.200 -0.833 0.000 0.921 109 S HN 0.716 nan 8.310 nan 0.000 0.527 110 L N 1.797 122.979 121.223 -0.068 0.000 2.131 110 L HA -0.127 4.210 4.340 -0.005 0.000 0.210 110 L C 2.965 179.829 176.870 -0.010 0.000 1.092 110 L CA 1.513 56.331 54.840 -0.035 0.000 0.759 110 L CB -0.702 41.274 42.059 -0.138 0.000 0.903 110 L HN 1.009 nan 8.230 nan 0.000 0.435 111 S N -0.281 115.400 115.700 -0.032 0.000 2.368 111 S HA -0.147 4.320 4.470 -0.005 0.000 0.224 111 S C 2.122 176.718 174.600 -0.007 0.000 1.029 111 S CA 0.804 59.004 58.200 -0.000 0.000 0.988 111 S CB -0.404 62.798 63.200 0.004 0.000 0.838 111 S HN 0.352 nan 8.310 nan 0.000 0.462 112 A N 0.906 123.702 122.820 -0.039 0.000 1.969 112 A HA 0.144 4.461 4.320 -0.005 0.000 0.218 112 A C 1.923 179.517 177.584 0.016 0.000 1.169 112 A CA 1.191 53.215 52.037 -0.020 0.000 0.635 112 A CB -0.975 17.991 19.000 -0.055 0.000 0.810 112 A HN 0.578 nan 8.150 nan 0.000 0.445 113 F N 0.828 120.694 119.950 -0.141 0.000 2.102 113 F HA -0.172 4.352 4.527 -0.005 0.000 0.298 113 F C 2.357 178.033 175.800 -0.206 0.000 1.105 113 F CA 2.155 60.067 58.000 -0.146 0.000 1.239 113 F CB -0.593 38.304 39.000 -0.170 0.000 0.991 113 F HN 0.309 nan 8.300 nan 0.000 0.474 114 Q N -0.049 119.540 119.800 -0.352 0.000 2.084 114 Q HA -0.252 4.085 4.340 -0.005 0.000 0.202 114 Q C 2.289 177.956 176.000 -0.555 0.000 0.978 114 Q CA 1.923 57.319 55.803 -0.679 0.000 0.844 114 Q CB -0.400 28.216 28.738 -0.205 0.000 0.898 114 Q HN 0.602 nan 8.270 nan 0.000 0.426 115 E N 0.841 120.944 120.200 -0.163 0.000 2.085 115 E HA -0.266 4.081 4.350 -0.005 0.000 0.194 115 E C 2.073 178.638 176.600 -0.058 0.000 0.994 115 E CA 1.149 57.540 56.400 -0.015 0.000 0.801 115 E CB 0.027 29.745 29.700 0.030 0.000 0.743 115 E HN 0.173 nan 8.360 nan 0.000 0.453 116 R N 0.066 120.495 120.500 -0.120 0.000 2.073 116 R HA -0.139 4.198 4.340 -0.005 0.000 0.234 116 R C 2.221 178.434 176.300 -0.144 0.000 1.134 116 R CA 1.710 57.760 56.100 -0.083 0.000 0.952 116 R CB -0.339 29.934 30.300 -0.045 0.000 0.850 116 R HN 0.084 nan 8.270 nan 0.000 0.433 117 V N 0.704 120.377 119.914 -0.401 0.000 2.261 117 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 117 V C 2.152 178.136 176.094 -0.184 0.000 1.047 117 V CA 1.786 63.828 62.300 -0.429 0.000 1.015 117 V CB -0.621 30.694 31.823 -0.846 0.000 0.642 117 V HN 0.249 nan 8.190 nan 0.000 0.446 118 F N 0.341 120.241 119.950 -0.083 0.000 2.234 118 F HA -0.046 4.477 4.527 -0.006 0.000 0.299 118 F C 2.486 178.311 175.800 0.042 0.000 1.087 118 F CA 1.307 59.315 58.000 0.014 0.000 1.340 118 F CB -0.897 38.190 39.000 0.144 0.000 1.031 118 F HN 0.045 nan 8.300 nan 0.000 0.500 119 R N -0.425 120.187 120.500 0.187 0.000 2.092 119 R HA -0.184 4.153 4.340 -0.005 0.000 0.231 119 R C 2.307 178.640 176.300 0.055 0.000 1.119 119 R CA 1.207 57.378 56.100 0.118 0.000 0.970 119 R CB -0.624 29.731 30.300 0.092 0.000 0.864 119 R HN 0.258 nan 8.270 nan 0.000 0.440 120 F N 1.275 121.171 119.950 -0.090 0.000 2.113 120 F HA -0.125 4.398 4.527 -0.006 0.000 0.297 120 F C 1.737 177.399 175.800 -0.230 0.000 1.103 120 F CA 1.425 59.311 58.000 -0.189 0.000 1.248 120 F CB -0.234 38.628 39.000 -0.230 0.000 0.999 120 F HN -0.041 nan 8.300 nan 0.000 0.475 121 L N 0.069 121.162 121.223 -0.216 0.000 2.083 121 L HA -0.191 4.146 4.340 -0.005 0.000 0.209 121 L C 2.553 179.299 176.870 -0.208 0.000 1.083 121 L CA 1.603 56.220 54.840 -0.371 0.000 0.752 121 L CB -0.948 40.760 42.059 -0.584 0.000 0.899 121 L HN 0.198 nan 8.230 nan 0.000 0.433 122 E N 0.886 121.081 120.200 -0.008 0.000 2.204 122 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 122 E C 1.994 178.547 176.600 -0.078 0.000 0.990 122 E CA 1.337 57.777 56.400 0.066 0.000 0.821 122 E CB -0.004 29.759 29.700 0.104 0.000 0.750 122 E HN 0.483 nan 8.360 nan 0.000 0.477 123 G N 0.550 109.216 108.800 -0.224 0.000 2.650 123 G HA2 -0.002 3.954 3.960 -0.005 0.000 0.214 123 G HA3 -0.002 3.954 3.960 -0.005 0.000 0.214 123 G C 0.819 175.511 174.900 -0.346 0.000 1.136 123 G CA -0.286 44.650 45.100 -0.274 0.000 0.789 123 G HN 0.107 nan 8.290 nan 0.000 0.536 124 L N 1.222 122.189 121.223 -0.427 0.000 2.369 124 L HA 0.223 4.560 4.340 -0.005 0.000 0.279 124 L C 0.991 177.767 176.870 -0.156 0.000 1.108 124 L CA -0.487 54.128 54.840 -0.375 0.000 0.852 124 L CB 1.144 42.952 42.059 -0.419 0.000 1.169 124 L HN -0.066 nan 8.230 nan 0.000 0.452 125 K N 2.651 122.992 120.400 -0.098 0.000 2.374 125 K HA 0.398 4.715 4.320 -0.005 0.000 0.196 125 K C 0.120 176.723 176.600 0.006 0.000 1.023 125 K CA 0.107 56.374 56.287 -0.032 0.000 1.103 125 K CB 0.859 33.347 32.500 -0.021 0.000 0.848 125 K HN 0.622 nan 8.250 nan 0.000 0.528 126 A N 1.455 124.288 122.820 0.022 0.000 2.606 126 A HA 0.588 4.904 4.320 -0.005 0.000 0.293 126 A C -2.894 174.741 177.584 0.085 0.000 1.082 126 A CA -1.435 50.636 52.037 0.057 0.000 0.685 126 A CB 1.003 20.045 19.000 0.071 0.000 1.284 126 A HN -0.164 nan 8.150 nan 0.000 0.408 127 P HA 0.380 nan 4.420 nan 0.000 0.264 127 P C -0.242 177.158 177.300 0.167 0.000 1.179 127 P CA 0.882 64.066 63.100 0.139 0.000 0.763 127 P CB 0.717 32.504 31.700 0.144 0.000 0.806 128 A N 2.089 125.027 122.820 0.197 0.000 2.601 128 A HA 0.591 4.908 4.320 -0.005 0.000 0.291 128 A C -1.441 176.253 177.584 0.183 0.000 1.075 128 A CA -0.516 51.654 52.037 0.222 0.000 0.671 128 A CB 1.026 20.257 19.000 0.385 0.000 1.277 128 A HN 0.257 nan 8.150 nan 0.000 0.417 129 V N 1.114 121.073 119.914 0.075 0.000 2.435 129 V HA 0.516 4.632 4.120 -0.005 0.000 0.290 129 V C -0.598 175.411 176.094 -0.141 0.000 1.030 129 V CA -0.258 61.961 62.300 -0.136 0.000 0.881 129 V CB 1.146 32.663 31.823 -0.510 0.000 0.983 129 V HN 0.632 nan 8.190 nan 0.000 0.445 130 L N 5.191 126.299 121.223 -0.191 0.000 2.316 130 L HA 0.549 4.886 4.340 -0.005 0.000 0.280 130 L C -0.982 175.713 176.870 -0.291 0.000 1.006 130 L CA -0.275 54.518 54.840 -0.078 0.000 0.836 130 L CB 1.224 43.309 42.059 0.042 0.000 1.221 130 L HN 0.448 nan 8.230 nan 0.000 0.418 131 F N 2.055 121.999 119.950 -0.010 0.000 2.413 131 F HA 0.451 4.974 4.527 -0.006 0.000 0.359 131 F C 0.842 176.615 175.800 -0.045 0.000 1.122 131 F CA 0.194 58.167 58.000 -0.045 0.000 1.160 131 F CB 1.410 40.373 39.000 -0.061 0.000 1.146 131 F HN 0.472 nan 8.300 nan 0.000 0.514 132 T N 2.046 116.616 114.554 0.027 0.000 2.565 132 T HA 0.435 4.782 4.350 -0.005 0.000 0.253 132 T C -0.963 173.635 174.700 -0.171 0.000 0.868 132 T CA -0.490 61.599 62.100 -0.019 0.000 1.213 132 T CB 0.737 69.645 68.868 0.068 0.000 1.518 132 T HN 0.507 nan 8.240 nan 0.000 0.474 133 H N -1.186 117.986 119.070 0.170 0.000 2.771 133 H HA 0.399 4.952 4.556 -0.005 0.000 0.367 133 H C 1.301 176.684 175.328 0.091 0.000 1.172 133 H CA -0.238 55.915 56.048 0.175 0.000 1.186 133 H CB 1.530 31.460 29.762 0.280 0.000 1.790 133 H HN 0.828 nan 8.280 nan 0.000 0.556 134 G N 0.360 109.259 108.800 0.164 0.000 2.469 134 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.219 134 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.219 134 G C 1.593 176.593 174.900 0.167 0.000 1.150 134 G CA 0.928 46.088 45.100 0.101 0.000 0.763 134 G HN 0.673 nan 8.290 nan 0.000 0.561 135 G N 0.051 109.006 108.800 0.259 0.000 2.422 135 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.218 135 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.218 135 G C 1.735 176.955 174.900 0.532 0.000 1.140 135 G CA 1.125 46.436 45.100 0.353 0.000 0.775 135 G HN 0.348 nan 8.290 nan 0.000 0.545 136 V N 0.506 120.695 119.914 0.459 0.000 2.323 136 V HA -0.135 3.982 4.120 -0.005 0.000 0.244 136 V C 2.990 179.149 176.094 0.109 0.000 1.041 136 V CA 1.324 63.778 62.300 0.256 0.000 1.025 136 V CB -0.320 31.610 31.823 0.179 0.000 0.656 136 V HN 0.235 nan 8.190 nan 0.000 0.451 137 V N 0.178 120.148 119.914 0.093 0.000 2.343 137 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 137 V C 2.566 178.669 176.094 0.015 0.000 1.051 137 V CA 2.455 64.770 62.300 0.025 0.000 1.036 137 V CB -0.811 31.015 31.823 0.004 0.000 0.654 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 R N 0.135 120.646 120.500 0.019 0.000 2.081 138 R HA -0.145 4.192 4.340 -0.005 0.000 0.235 138 R C 2.323 178.520 176.300 -0.172 0.000 1.131 138 R CA 1.570 57.605 56.100 -0.108 0.000 0.960 138 R CB -0.430 29.771 30.300 -0.166 0.000 0.856 138 R HN 0.486 nan 8.270 nan 0.000 0.436 139 A N 0.246 123.086 122.820 0.034 0.000 1.908 139 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 139 A C 2.248 180.013 177.584 0.301 0.000 1.181 139 A CA 1.660 53.827 52.037 0.216 0.000 0.627 139 A CB -0.568 18.580 19.000 0.246 0.000 0.818 139 A HN 0.231 nan 8.150 nan 0.000 0.445 140 V N 0.031 120.070 119.914 0.209 0.000 2.307 140 V HA -0.241 3.876 4.120 -0.005 0.000 0.245 140 V C 2.585 178.804 176.094 0.208 0.000 1.045 140 V CA 1.931 64.375 62.300 0.240 0.000 1.024 140 V CB -0.748 31.083 31.823 0.013 0.000 0.651 140 V HN 0.568 nan 8.190 nan 0.000 0.449 141 L N -0.605 120.664 121.223 0.078 0.000 2.017 141 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 141 L C 2.810 179.694 176.870 0.023 0.000 1.073 141 L CA 1.749 56.608 54.840 0.032 0.000 0.745 141 L CB -0.613 41.431 42.059 -0.025 0.000 0.894 141 L HN 0.241 nan 8.230 nan 0.000 0.432 142 R N -0.146 120.343 120.500 -0.017 0.000 2.081 142 R HA -0.143 4.194 4.340 -0.005 0.000 0.235 142 R C 2.347 178.683 176.300 0.061 0.000 1.131 142 R CA 1.342 57.426 56.100 -0.026 0.000 0.960 142 R CB -0.484 29.729 30.300 -0.146 0.000 0.856 142 R HN 0.357 nan 8.270 nan 0.000 0.436 143 A N 0.836 123.744 122.820 0.147 0.000 2.067 143 A HA -0.055 4.262 4.320 -0.005 0.000 0.219 143 A C 1.780 179.376 177.584 0.020 0.000 1.158 143 A CA 0.954 53.058 52.037 0.112 0.000 0.661 143 A CB -0.189 18.900 19.000 0.148 0.000 0.801 143 A HN 0.192 nan 8.150 nan 0.000 0.452 144 L N -0.997 120.259 121.223 0.055 0.000 2.685 144 L HA 0.259 4.596 4.340 -0.005 0.000 0.233 144 L C 1.424 178.285 176.870 -0.016 0.000 1.173 144 L CA 0.360 55.200 54.840 -0.000 0.000 0.961 144 L CB -0.222 41.864 42.059 0.046 0.000 1.217 144 L HN 0.521 nan 8.230 nan 0.000 0.478 145 G N 0.378 109.173 108.800 -0.008 0.000 2.160 145 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.251 145 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.251 145 G C 0.019 174.910 174.900 -0.015 0.000 1.008 145 G CA 0.132 45.224 45.100 -0.013 0.000 0.724 145 G HN 0.495 nan 8.290 nan 0.000 0.514 146 E N -0.541 119.649 120.200 -0.017 0.000 2.336 146 E HA 0.402 4.749 4.350 -0.005 0.000 0.267 146 E C -0.844 175.733 176.600 -0.039 0.000 0.906 146 E CA -0.999 55.386 56.400 -0.026 0.000 0.781 146 E CB 1.453 31.137 29.700 -0.026 0.000 1.261 146 E HN 0.195 nan 8.360 nan 0.000 0.436 147 D N 0.378 120.753 120.400 -0.042 0.000 2.434 147 D HA 0.069 4.706 4.640 -0.005 0.000 0.252 147 D C 0.315 176.573 176.300 -0.070 0.000 1.185 147 D CA 0.155 54.121 54.000 -0.057 0.000 0.886 147 D CB 0.549 41.322 40.800 -0.045 0.000 1.148 147 D HN 0.540 nan 8.370 nan 0.000 0.483 148 G N 4.342 113.079 108.800 -0.105 0.000 3.574 148 G HA2 0.254 4.211 3.960 -0.005 0.000 0.262 148 G HA3 0.254 4.211 3.960 -0.005 0.000 0.262 148 G C -0.052 174.794 174.900 -0.090 0.000 1.231 148 G CA -0.366 44.670 45.100 -0.107 0.000 1.608 148 G HN 0.495 nan 8.290 nan 0.000 0.628 149 L N 1.342 122.522 121.223 -0.072 0.000 2.294 149 L HA 0.578 4.915 4.340 -0.005 0.000 0.283 149 L C -0.332 176.507 176.870 -0.051 0.000 1.015 149 L CA -1.040 53.761 54.840 -0.065 0.000 0.831 149 L CB 1.859 43.876 42.059 -0.070 0.000 1.217 149 L HN 0.061 nan 8.230 nan 0.000 0.420 150 V N 1.774 121.661 119.914 -0.046 0.000 2.841 150 V HA 0.710 4.827 4.120 -0.005 0.000 0.310 150 V C -2.527 173.544 176.094 -0.039 0.000 1.090 150 V CA -1.983 60.294 62.300 -0.039 0.000 0.930 150 V CB 1.820 33.621 31.823 -0.037 0.000 1.014 150 V HN 0.478 nan 8.190 nan 0.000 0.425 151 P HA 0.369 nan 4.420 nan 0.000 0.272 151 P C -2.853 174.428 177.300 -0.032 0.000 1.230 151 P CA -1.493 61.592 63.100 -0.025 0.000 0.788 151 P CB -0.276 31.418 31.700 -0.011 0.000 0.949 152 P HA 0.075 nan 4.420 nan 0.000 0.268 152 P C 0.938 178.233 177.300 -0.008 0.000 1.205 152 P CA 1.220 64.291 63.100 -0.047 0.000 0.771 152 P CB -0.096 31.599 31.700 -0.007 0.000 0.858 153 G N 1.417 110.215 108.800 -0.003 0.000 2.153 153 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.252 153 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.252 153 G C 0.278 175.205 174.900 0.044 0.000 0.994 153 G CA 0.382 45.509 45.100 0.045 0.000 0.698 153 G HN 0.801 nan 8.290 nan 0.000 0.521 154 S N -0.988 114.723 115.700 0.019 0.000 2.704 154 S HA 0.976 5.443 4.470 -0.005 0.000 0.305 154 S C 0.027 174.640 174.600 0.023 0.000 1.107 154 S CA 0.396 58.611 58.200 0.026 0.000 0.993 154 S CB 2.717 65.922 63.200 0.009 0.000 1.110 154 S HN 1.958 nan 8.310 nan 0.000 0.534 155 A N 0.237 123.083 122.820 0.042 0.000 2.527 155 A HA 0.841 5.157 4.320 -0.005 0.000 0.293 155 A C -1.336 176.251 177.584 0.005 0.000 1.117 155 A CA -0.825 51.239 52.037 0.045 0.000 0.723 155 A CB 1.604 20.691 19.000 0.145 0.000 1.313 155 A HN 1.172 nan 8.150 nan 0.000 0.411 156 V N 0.239 120.122 119.914 -0.052 0.000 2.668 156 V HA 0.692 4.809 4.120 -0.005 0.000 0.304 156 V C 0.094 176.000 176.094 -0.313 0.000 1.071 156 V CA -0.293 61.915 62.300 -0.153 0.000 0.894 156 V CB 1.520 33.278 31.823 -0.109 0.000 1.008 156 V HN 1.474 nan 8.190 nan 0.000 0.425 157 A N 4.280 126.751 122.820 -0.582 0.000 2.305 157 A HA 0.952 5.269 4.320 -0.005 0.000 0.322 157 A C -0.413 176.895 177.584 -0.459 0.000 1.187 157 A CA -0.491 51.012 52.037 -0.890 0.000 0.825 157 A CB 1.498 19.433 19.000 -1.774 0.000 1.164 157 A HN 1.639 nan 8.150 nan 0.000 0.498 158 V N -0.445 119.285 119.914 -0.308 0.000 2.962 158 V HA 0.677 4.794 4.120 -0.005 0.000 0.313 158 V C -0.906 175.163 176.094 -0.042 0.000 1.099 158 V CA -0.858 61.373 62.300 -0.115 0.000 0.971 158 V CB 2.111 33.943 31.823 0.016 0.000 1.028 158 V HN 0.739 nan 8.190 nan 0.000 0.430 159 D N 3.717 124.114 120.400 -0.006 0.000 2.500 159 D HA 0.147 4.783 4.640 -0.005 0.000 0.219 159 D C -0.312 176.034 176.300 0.076 0.000 1.137 159 D CA -0.412 53.603 54.000 0.026 0.000 0.946 159 D CB 0.251 41.039 40.800 -0.019 0.000 1.022 159 D HN 0.747 nan 8.370 nan 0.000 0.518 160 W N 5.437 126.693 121.300 -0.074 0.000 2.216 160 W HA 0.239 4.896 4.660 -0.006 0.000 0.326 160 W C -2.177 174.297 176.519 -0.075 0.000 1.319 160 W CA -1.744 55.556 57.345 -0.075 0.000 1.213 160 W CB 1.449 30.871 29.460 -0.063 0.000 1.171 160 W HN 0.327 nan 8.180 nan 0.000 0.557 161 P HA 0.290 nan 4.420 nan 0.000 0.223 161 P C 0.042 176.922 177.300 -0.699 0.000 1.878 161 P CA -0.020 62.207 63.100 -1.455 0.000 1.038 161 P CB 0.384 30.953 31.700 -1.885 0.000 1.774 162 R N 0.784 121.073 120.500 -0.352 0.000 2.119 162 R HA 0.250 4.587 4.340 -0.005 0.000 0.202 162 R C 0.792 177.007 176.300 -0.142 0.000 1.114 162 R CA 0.522 56.487 56.100 -0.224 0.000 1.089 162 R CB 0.347 30.553 30.300 -0.157 0.000 1.000 162 R HN 0.268 nan 8.270 nan 0.000 0.487 163 R N -0.946 119.503 120.500 -0.084 0.000 2.712 163 R HA 0.376 4.713 4.340 -0.005 0.000 0.272 163 R C -1.352 174.928 176.300 -0.033 0.000 1.032 163 R CA -0.869 55.198 56.100 -0.055 0.000 0.874 163 R CB 1.132 31.396 30.300 -0.059 0.000 1.256 163 R HN -0.212 nan 8.270 nan 0.000 0.468 164 V N 2.517 122.407 119.914 -0.039 0.000 2.583 164 V HA 0.184 4.301 4.120 -0.005 0.000 0.287 164 V C 0.981 177.023 176.094 -0.086 0.000 1.051 164 V CA -0.343 61.921 62.300 -0.060 0.000 1.010 164 V CB 1.225 33.016 31.823 -0.054 0.000 0.988 164 V HN 0.665 nan 8.190 nan 0.000 0.478 165 L N 4.377 125.518 121.223 -0.137 0.000 2.349 165 L HA 0.404 4.741 4.340 -0.005 0.000 0.200 165 L C 0.317 177.097 176.870 -0.150 0.000 1.064 165 L CA 0.751 55.504 54.840 -0.146 0.000 0.821 165 L CB 0.644 42.584 42.059 -0.198 0.000 1.027 165 L HN 0.493 nan 8.230 nan 0.000 0.476 166 V N -0.267 119.521 119.914 -0.210 0.000 3.108 166 V HA 0.392 4.509 4.120 -0.005 0.000 0.287 166 V C -1.600 174.394 176.094 -0.166 0.000 1.436 166 V CA -0.667 61.536 62.300 -0.162 0.000 1.001 166 V CB 2.520 34.258 31.823 -0.142 0.000 1.141 166 V HN 0.144 nan 8.190 nan 0.000 0.443 167 R N 3.962 124.409 120.500 -0.088 0.000 2.387 167 R HA 0.704 5.040 4.340 -0.005 0.000 0.314 167 R C -1.517 174.774 176.300 -0.014 0.000 0.958 167 R CA -0.760 55.304 56.100 -0.060 0.000 0.846 167 R CB 2.031 32.304 30.300 -0.044 0.000 1.147 167 R HN 0.509 nan 8.270 nan 0.000 0.447 168 L N 2.225 123.459 121.223 0.018 0.000 2.349 168 L HA 0.679 5.016 4.340 -0.005 0.000 0.278 168 L C -1.249 175.653 176.870 0.053 0.000 0.996 168 L CA -0.261 54.617 54.840 0.063 0.000 0.825 168 L CB 1.788 43.934 42.059 0.144 0.000 1.243 168 L HN 0.793 nan 8.230 nan 0.000 0.412 169 A N 6.080 128.926 122.820 0.042 0.000 2.374 169 A HA 0.839 5.156 4.320 -0.005 0.000 0.305 169 A C -1.508 176.099 177.584 0.038 0.000 1.053 169 A CA -0.529 51.529 52.037 0.034 0.000 0.726 169 A CB 1.089 20.100 19.000 0.018 0.000 1.229 169 A HN 0.692 nan 8.150 nan 0.000 0.431 170 L N 1.746 122.993 121.223 0.040 0.000 2.342 170 L HA 0.529 4.866 4.340 -0.005 0.000 0.271 170 L C -0.728 176.161 176.870 0.031 0.000 1.008 170 L CA -1.032 53.831 54.840 0.038 0.000 0.818 170 L CB 2.066 44.153 42.059 0.046 0.000 1.296 170 L HN 0.637 nan 8.230 nan 0.000 0.427 171 D N 0.000 120.416 120.400 0.027 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.812 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683