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 1gqo_1_F DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.079 177.300 -0.368 0.000 1.155 1 P CA 0.000 62.942 63.100 -0.264 0.000 0.800 1 P CB 0.000 31.515 31.700 -0.308 0.000 0.726 2 H N -0.398 118.399 119.070 -0.455 0.000 2.708 2 H HA 0.626 5.182 4.556 -0.000 0.000 0.320 2 H C -1.016 174.187 175.328 -0.208 0.000 0.991 2 H CA -0.528 55.359 56.048 -0.269 0.000 1.243 2 H CB 0.416 30.165 29.762 -0.022 0.000 1.446 2 H HN 0.115 nan 8.280 nan 0.000 0.502 3 F N 3.983 124.124 119.950 0.319 0.000 2.538 3 F HA 0.300 4.827 4.527 -0.000 0.000 0.325 3 F C -0.428 175.222 175.800 -0.250 0.000 1.066 3 F CA -1.158 56.860 58.000 0.030 0.000 0.946 3 F CB 1.854 40.866 39.000 0.020 0.000 1.199 3 F HN 0.248 nan 8.300 nan 0.000 0.473 4 L N 4.237 125.239 121.223 -0.369 0.000 2.275 4 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 4 L C -0.994 175.713 176.870 -0.271 0.000 1.046 4 L CA -0.727 53.734 54.840 -0.632 0.000 0.805 4 L CB 0.985 42.490 42.059 -0.923 0.000 1.193 4 L HN 0.484 nan 8.230 nan 0.000 0.426 5 I N 6.988 127.400 120.570 -0.264 0.000 2.337 5 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 5 I C -0.130 175.984 176.117 -0.006 0.000 1.041 5 I CA -0.270 60.943 61.300 -0.144 0.000 1.199 5 I CB 1.168 38.987 38.000 -0.303 0.000 1.370 5 I HN 0.489 nan 8.210 nan 0.000 0.470 6 L N 7.043 128.289 121.223 0.038 0.000 2.280 6 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 6 L C -0.423 176.492 176.870 0.074 0.000 1.023 6 L CA -0.274 54.615 54.840 0.082 0.000 0.819 6 L CB 0.865 42.959 42.059 0.059 0.000 1.212 6 L HN 0.520 nan 8.230 nan 0.000 0.420 7 N N 2.929 121.657 118.700 0.047 0.000 2.321 7 N HA 0.439 5.179 4.740 -0.000 0.000 0.299 7 N C -0.061 175.425 175.510 -0.041 0.000 1.048 7 N CA -0.312 52.754 53.050 0.027 0.000 0.836 7 N CB 2.448 40.964 38.487 0.049 0.000 1.269 7 N HN 0.683 nan 8.380 nan 0.000 0.486 8 G N 1.018 109.800 108.800 -0.030 0.000 2.531 8 G HA2 0.411 4.371 3.960 -0.000 0.000 0.281 8 G HA3 0.411 4.371 3.960 -0.000 0.000 0.281 8 G C -2.582 172.294 174.900 -0.041 0.000 1.382 8 G CA -1.003 44.072 45.100 -0.041 0.000 1.045 8 G HN 0.277 nan 8.290 nan 0.000 0.533 9 P HA 0.066 nan 4.420 nan 0.000 0.268 9 P C -0.074 177.217 177.300 -0.015 0.000 1.205 9 P CA 0.115 63.195 63.100 -0.032 0.000 0.771 9 P CB 0.632 32.315 31.700 -0.028 0.000 0.858 10 N N -0.281 118.402 118.700 -0.029 0.000 2.955 10 N HA -0.156 4.584 4.740 -0.000 0.000 0.230 10 N C 0.992 176.477 175.510 -0.042 0.000 0.891 10 N CA 1.109 54.137 53.050 -0.037 0.000 1.002 10 N CB -1.928 36.547 38.487 -0.021 0.000 1.063 10 N HN 0.198 nan 8.380 nan 0.000 0.601 11 V N 2.506 122.407 119.914 -0.021 0.000 2.594 11 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 11 V C 2.227 178.305 176.094 -0.026 0.000 1.069 11 V CA 2.053 64.353 62.300 -0.000 0.000 1.082 11 V CB -0.482 31.362 31.823 0.036 0.000 0.680 11 V HN 0.540 nan 8.190 nan 0.000 0.469 12 N N 0.972 119.642 118.700 -0.050 0.000 2.443 12 N HA -0.199 4.541 4.740 -0.000 0.000 0.184 12 N C 1.511 176.980 175.510 -0.068 0.000 1.037 12 N CA 0.939 53.952 53.050 -0.062 0.000 0.896 12 N CB -0.318 38.128 38.487 -0.068 0.000 0.959 12 N HN 0.379 nan 8.380 nan 0.000 0.442 13 R N -0.102 120.348 120.500 -0.083 0.000 2.334 13 R HA 0.203 4.543 4.340 -0.000 0.000 0.216 13 R C 0.031 176.246 176.300 -0.142 0.000 0.905 13 R CA -0.693 55.342 56.100 -0.108 0.000 1.064 13 R CB -0.356 29.869 30.300 -0.125 0.000 1.046 13 R HN 0.143 nan 8.270 nan 0.000 0.508 14 L N 1.258 122.409 121.223 -0.120 0.000 2.640 14 L HA -0.019 4.321 4.340 -0.000 0.000 0.280 14 L C 1.413 178.241 176.870 -0.069 0.000 1.229 14 L CA 1.648 56.428 54.840 -0.101 0.000 0.919 14 L CB -0.297 41.759 42.059 -0.005 0.000 1.168 14 L HN 0.676 nan 8.230 nan 0.000 0.496 15 G N 2.263 111.025 108.800 -0.064 0.000 2.184 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 15 G C 0.917 175.790 174.900 -0.045 0.000 0.995 15 G CA 0.292 45.375 45.100 -0.027 0.000 0.651 15 G HN 0.569 nan 8.290 nan 0.000 0.511 16 S N -0.117 115.527 115.700 -0.092 0.000 2.535 16 S HA 0.332 4.802 4.470 -0.000 0.000 0.214 16 S C 0.908 175.471 174.600 -0.060 0.000 0.980 16 S CA 0.917 59.072 58.200 -0.074 0.000 0.907 16 S CB 0.248 63.396 63.200 -0.088 0.000 0.790 16 S HN 1.052 nan 8.310 nan 0.000 0.510 17 R N -0.279 120.179 120.500 -0.070 0.000 2.795 17 R HA 0.671 5.011 4.340 -0.000 0.000 0.268 17 R C -0.728 175.674 176.300 0.170 0.000 1.041 17 R CA -0.576 55.531 56.100 0.011 0.000 0.927 17 R CB -0.125 30.153 30.300 -0.038 0.000 1.235 17 R HN -0.103 nan 8.270 nan 0.000 0.463 18 E N 1.060 121.386 120.200 0.210 0.000 1.171 18 E HA -0.096 4.254 4.350 -0.000 0.000 0.344 18 E C -1.713 175.015 176.600 0.213 0.000 0.544 18 E CA 0.474 56.995 56.400 0.201 0.000 1.283 18 E CB -1.148 28.664 29.700 0.187 0.000 0.485 18 E HN 0.525 nan 8.360 nan 0.000 0.366 19 P HA -0.181 nan 4.420 nan 0.000 0.225 19 P C 0.582 177.916 177.300 0.056 0.000 1.148 19 P CA 1.339 64.498 63.100 0.097 0.000 0.779 19 P CB 0.442 32.178 31.700 0.061 0.000 0.780 20 E N 0.285 120.499 120.200 0.023 0.000 2.008 20 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 20 E C 2.230 178.790 176.600 -0.066 0.000 0.986 20 E CA 0.880 57.269 56.400 -0.018 0.000 0.807 20 E CB -1.738 27.945 29.700 -0.029 0.000 0.766 20 E HN -0.016 nan 8.360 nan 0.000 0.450 21 V N 0.430 120.257 119.914 -0.146 0.000 2.233 21 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 21 V C 2.027 177.889 176.094 -0.387 0.000 1.050 21 V CA 2.011 64.093 62.300 -0.363 0.000 1.010 21 V CB -0.635 30.806 31.823 -0.637 0.000 0.637 21 V HN 0.202 nan 8.190 nan 0.000 0.444 22 F N 0.291 120.243 119.950 0.004 0.000 2.776 22 F HA 0.500 5.027 4.527 -0.000 0.000 0.300 22 F C 1.479 177.288 175.800 0.014 0.000 1.116 22 F CA 0.590 58.597 58.000 0.012 0.000 1.375 22 F CB -0.237 38.771 39.000 0.014 0.000 1.109 22 F HN 0.379 nan 8.300 nan 0.000 0.585 23 G N 0.511 109.392 108.800 0.135 0.000 2.828 23 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.463 23 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.463 23 G C 0.625 175.580 174.900 0.092 0.000 1.394 23 G CA -0.252 44.903 45.100 0.091 0.000 0.862 23 G HN 0.431 nan 8.290 nan 0.000 0.540 24 R N 0.334 120.870 120.500 0.059 0.000 2.055 24 R HA 0.260 4.600 4.340 -0.000 0.000 0.228 24 R C 1.931 178.255 176.300 0.039 0.000 1.143 24 R CA 2.339 58.466 56.100 0.044 0.000 0.945 24 R CB -1.726 28.592 30.300 0.030 0.000 0.841 24 R HN 1.886 nan 8.270 nan 0.000 0.429 25 Q N 1.594 121.415 119.800 0.035 0.000 2.380 25 Q HA 0.024 4.364 4.340 -0.000 0.000 0.338 25 Q C -0.314 175.698 176.000 0.019 0.000 1.193 25 Q CA 0.897 56.714 55.803 0.024 0.000 1.023 25 Q CB -0.243 28.514 28.738 0.031 0.000 1.252 25 Q HN 0.606 nan 8.270 nan 0.000 0.422 26 T N -1.291 113.260 114.554 -0.005 0.000 2.948 26 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 26 T C 0.801 175.478 174.700 -0.037 0.000 1.019 26 T CA -0.871 61.215 62.100 -0.022 0.000 1.013 26 T CB 1.088 69.935 68.868 -0.036 0.000 1.117 26 T HN 0.558 nan 8.240 nan 0.000 0.533 27 L N 0.965 122.157 121.223 -0.052 0.000 2.083 27 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 27 L C 2.586 179.372 176.870 -0.141 0.000 1.083 27 L CA 2.111 56.900 54.840 -0.084 0.000 0.752 27 L CB -1.383 40.629 42.059 -0.079 0.000 0.899 27 L HN 0.963 nan 8.230 nan 0.000 0.433 28 T N -0.552 113.927 114.554 -0.126 0.000 2.746 28 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 28 T C 1.432 176.051 174.700 -0.134 0.000 1.039 28 T CA 1.442 63.451 62.100 -0.151 0.000 1.142 28 T CB -0.334 68.467 68.868 -0.111 0.000 0.866 28 T HN 0.393 nan 8.240 nan 0.000 0.444 29 D N 1.105 121.454 120.400 -0.085 0.000 2.106 29 D HA -0.078 4.562 4.640 -0.000 0.000 0.191 29 D C 2.041 178.299 176.300 -0.069 0.000 0.997 29 D CA 1.012 54.977 54.000 -0.057 0.000 0.834 29 D CB -0.490 40.293 40.800 -0.028 0.000 0.956 29 D HN 0.359 nan 8.370 nan 0.000 0.448 30 I N 0.948 121.467 120.570 -0.085 0.000 2.226 30 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 30 I C 2.320 178.338 176.117 -0.165 0.000 1.100 30 I CA 1.118 62.360 61.300 -0.097 0.000 1.374 30 I CB -0.234 37.706 38.000 -0.101 0.000 1.057 30 I HN 0.026 nan 8.210 nan 0.000 0.413 31 E N 0.244 120.254 120.200 -0.316 0.000 2.085 31 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 31 E C 2.157 178.586 176.600 -0.286 0.000 0.994 31 E CA 1.953 57.976 56.400 -0.629 0.000 0.801 31 E CB -0.144 29.006 29.700 -0.918 0.000 0.743 31 E HN 0.482 nan 8.360 nan 0.000 0.453 32 T N 0.930 115.395 114.554 -0.148 0.000 2.708 32 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 32 T C 1.564 176.326 174.700 0.104 0.000 1.037 32 T CA 1.458 63.562 62.100 0.008 0.000 1.146 32 T CB -0.292 68.564 68.868 -0.019 0.000 0.865 32 T HN 0.143 nan 8.240 nan 0.000 0.435 33 D N 0.904 121.341 120.400 0.061 0.000 2.117 33 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 33 D C 2.101 178.498 176.300 0.162 0.000 0.987 33 D CA 0.835 54.891 54.000 0.093 0.000 0.829 33 D CB -0.316 40.514 40.800 0.051 0.000 0.961 33 D HN 0.286 nan 8.370 nan 0.000 0.460 34 L N -0.473 120.857 121.223 0.179 0.000 2.093 34 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 34 L C 2.348 179.466 176.870 0.414 0.000 1.085 34 L CA 0.573 55.591 54.840 0.295 0.000 0.755 34 L CB -0.290 41.964 42.059 0.326 0.000 0.904 34 L HN 0.038 nan 8.230 nan 0.000 0.435 35 F N 0.601 120.706 119.950 0.259 0.000 2.146 35 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 35 F C 2.543 178.437 175.800 0.156 0.000 1.096 35 F CA 1.546 59.686 58.000 0.233 0.000 1.275 35 F CB -0.177 38.924 39.000 0.168 0.000 1.008 35 F HN 0.040 nan 8.300 nan 0.000 0.480 36 Q N -0.968 118.871 119.800 0.065 0.000 2.084 36 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 36 Q C 2.195 178.195 176.000 0.000 0.000 0.978 36 Q CA 2.100 57.902 55.803 -0.002 0.000 0.844 36 Q CB -0.492 28.298 28.738 0.087 0.000 0.898 36 Q HN 0.577 nan 8.270 nan 0.000 0.426 37 F N 0.459 120.383 119.950 -0.044 0.000 2.163 37 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 37 F C 2.018 177.773 175.800 -0.076 0.000 1.094 37 F CA 1.170 59.149 58.000 -0.035 0.000 1.290 37 F CB -0.213 38.802 39.000 0.026 0.000 1.017 37 F HN -0.010 nan 8.300 nan 0.000 0.483 38 A N 0.373 123.219 122.820 0.044 0.000 1.898 38 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 38 A C 2.008 179.411 177.584 -0.303 0.000 1.181 38 A CA 1.790 53.760 52.037 -0.112 0.000 0.620 38 A CB -1.185 17.843 19.000 0.047 0.000 0.819 38 A HN 0.408 nan 8.150 nan 0.000 0.442 39 E N -0.567 119.397 120.200 -0.394 0.000 2.097 39 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 39 E C 2.187 178.503 176.600 -0.473 0.000 1.000 39 E CA 1.071 57.215 56.400 -0.426 0.000 0.804 39 E CB -0.840 28.593 29.700 -0.446 0.000 0.740 39 E HN 0.834 nan 8.360 nan 0.000 0.454 40 A N -0.235 122.334 122.820 -0.418 0.000 2.239 40 A HA 0.156 4.476 4.320 -0.000 0.000 0.209 40 A C 1.784 179.093 177.584 -0.458 0.000 1.171 40 A CA 0.696 52.485 52.037 -0.413 0.000 0.768 40 A CB -0.346 18.484 19.000 -0.283 0.000 0.790 40 A HN 0.413 nan 8.150 nan 0.000 0.478 41 L N -3.472 117.459 121.223 -0.487 0.000 3.039 41 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 41 L C -0.216 176.528 176.870 -0.211 0.000 1.169 41 L CA -0.431 54.210 54.840 -0.332 0.000 0.986 41 L CB -0.381 41.490 42.059 -0.315 0.000 1.377 41 L HN 0.518 nan 8.230 nan 0.000 0.575 42 H N 1.540 120.521 119.070 -0.147 0.000 2.882 42 H HA -0.085 4.471 4.556 -0.000 0.000 0.340 42 H C -0.424 174.838 175.328 -0.111 0.000 1.195 42 H CA 0.669 56.646 56.048 -0.119 0.000 1.152 42 H CB -1.310 28.398 29.762 -0.091 0.000 1.590 42 H HN 0.463 nan 8.280 nan 0.000 0.421 43 I N -1.896 118.640 120.570 -0.057 0.000 2.769 43 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 43 I C -0.397 175.669 176.117 -0.085 0.000 1.128 43 I CA -1.328 59.928 61.300 -0.073 0.000 1.031 43 I CB 2.278 40.261 38.000 -0.029 0.000 1.235 43 I HN 0.106 nan 8.210 nan 0.000 0.423 44 Q N 4.624 124.343 119.800 -0.135 0.000 2.214 44 Q HA 0.767 5.107 4.340 -0.000 0.000 0.251 44 Q C -1.251 174.770 176.000 0.034 0.000 0.936 44 Q CA -0.807 54.918 55.803 -0.132 0.000 0.894 44 Q CB 2.796 31.260 28.738 -0.457 0.000 1.252 44 Q HN 0.554 nan 8.270 nan 0.000 0.448 45 L N 0.574 121.883 121.223 0.143 0.000 2.388 45 L HA 0.618 4.958 4.340 -0.000 0.000 0.264 45 L C -0.687 176.286 176.870 0.172 0.000 0.998 45 L CA -0.768 54.157 54.840 0.142 0.000 0.817 45 L CB 2.644 44.677 42.059 -0.045 0.000 1.338 45 L HN 0.593 nan 8.230 nan 0.000 0.414 46 T N 1.225 115.810 114.554 0.051 0.000 2.841 46 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 46 T C -0.857 173.713 174.700 -0.217 0.000 1.000 46 T CA -0.346 61.797 62.100 0.073 0.000 0.977 46 T CB 1.058 70.071 68.868 0.242 0.000 0.979 46 T HN 0.093 nan 8.240 nan 0.000 0.446 47 F N 2.520 122.537 119.950 0.111 0.000 2.450 47 F HA 0.754 5.281 4.527 -0.000 0.000 0.332 47 F C -0.329 175.577 175.800 0.177 0.000 1.093 47 F CA -1.097 56.954 58.000 0.085 0.000 1.003 47 F CB 1.290 40.308 39.000 0.030 0.000 1.151 47 F HN 0.459 nan 8.300 nan 0.000 0.474 48 F N 3.413 123.447 119.950 0.139 0.000 2.588 48 F HA 0.402 4.929 4.527 -0.000 0.000 0.314 48 F C -1.373 174.469 175.800 0.069 0.000 1.134 48 F CA -0.533 57.517 58.000 0.084 0.000 0.961 48 F CB 1.537 40.560 39.000 0.040 0.000 1.239 48 F HN 0.368 nan 8.300 nan 0.000 0.448 49 Q N 4.209 123.610 119.800 -0.666 0.000 2.356 49 Q HA 0.623 4.963 4.340 -0.000 0.000 0.270 49 Q C -1.778 173.759 176.000 -0.773 0.000 1.058 49 Q CA -0.290 55.182 55.803 -0.551 0.000 0.802 49 Q CB 2.327 30.918 28.738 -0.244 0.000 1.303 49 Q HN 0.801 nan 8.270 nan 0.000 0.444 50 S N 2.628 118.049 115.700 -0.465 0.000 2.537 50 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 50 S C -0.359 174.198 174.600 -0.071 0.000 1.142 50 S CA -0.496 57.553 58.200 -0.251 0.000 0.870 50 S CB 0.953 64.050 63.200 -0.171 0.000 1.112 50 S HN 0.680 nan 8.310 nan 0.000 0.466 51 N N 1.510 120.221 118.700 0.017 0.000 2.336 51 N HA 0.094 4.834 4.740 -0.000 0.000 0.189 51 N C -0.432 175.017 175.510 -0.101 0.000 1.113 51 N CA 0.380 53.404 53.050 -0.045 0.000 0.858 51 N CB -0.019 38.414 38.487 -0.090 0.000 0.970 51 N HN 0.603 nan 8.380 nan 0.000 0.471 52 H N 0.646 119.705 119.070 -0.018 0.000 2.517 52 H HA 0.081 4.637 4.556 -0.000 0.000 0.317 52 H C 0.861 176.188 175.328 -0.002 0.000 1.080 52 H CA -0.219 55.830 56.048 0.001 0.000 1.301 52 H CB 2.144 31.919 29.762 0.022 0.000 1.425 52 H HN 0.191 nan 8.280 nan 0.000 0.471 53 E N 3.345 123.582 120.200 0.062 0.000 2.065 53 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 53 E C 2.059 178.682 176.600 0.038 0.000 1.016 53 E CA 1.453 57.861 56.400 0.014 0.000 0.818 53 E CB -0.170 29.520 29.700 -0.018 0.000 0.749 53 E HN 0.923 nan 8.360 nan 0.000 0.453 54 G N 0.475 109.317 108.800 0.070 0.000 2.432 54 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 54 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 54 G C 1.161 176.086 174.900 0.042 0.000 1.135 54 G CA 1.010 46.135 45.100 0.042 0.000 0.767 54 G HN 0.260 nan 8.290 nan 0.000 0.550 55 D N 0.381 120.846 120.400 0.107 0.000 2.178 55 D HA -0.029 4.611 4.640 -0.000 0.000 0.202 55 D C 2.664 179.073 176.300 0.182 0.000 0.974 55 D CA 0.317 54.408 54.000 0.153 0.000 0.841 55 D CB -0.090 40.870 40.800 0.267 0.000 0.953 55 D HN 0.301 nan 8.370 nan 0.000 0.478 56 L N 0.332 121.636 121.223 0.134 0.000 2.027 56 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 56 L C 2.527 179.396 176.870 -0.001 0.000 1.074 56 L CA 0.779 55.679 54.840 0.100 0.000 0.745 56 L CB -0.432 41.653 42.059 0.043 0.000 0.898 56 L HN 0.009 nan 8.230 nan 0.000 0.433 57 I N 0.128 120.655 120.570 -0.071 0.000 2.226 57 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 57 I C 2.207 178.094 176.117 -0.385 0.000 1.100 57 I CA 1.188 62.350 61.300 -0.229 0.000 1.374 57 I CB -0.429 37.435 38.000 -0.227 0.000 1.057 57 I HN 0.285 nan 8.210 nan 0.000 0.413 58 D N 1.248 121.528 120.400 -0.200 0.000 2.104 58 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 58 D C 2.280 178.537 176.300 -0.071 0.000 0.994 58 D CA 1.732 55.659 54.000 -0.121 0.000 0.830 58 D CB -0.225 40.547 40.800 -0.047 0.000 0.959 58 D HN 0.350 nan 8.370 nan 0.000 0.452 59 A N 0.645 123.430 122.820 -0.057 0.000 1.933 59 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 59 A C 2.406 180.001 177.584 0.018 0.000 1.175 59 A CA 0.921 52.931 52.037 -0.044 0.000 0.628 59 A CB -0.721 18.259 19.000 -0.035 0.000 0.814 59 A HN 0.195 nan 8.150 nan 0.000 0.444 60 I N -1.189 119.385 120.570 0.005 0.000 2.179 60 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 60 I C 2.413 178.621 176.117 0.152 0.000 1.088 60 I CA 1.639 62.973 61.300 0.057 0.000 1.357 60 I CB -0.560 37.458 38.000 0.029 0.000 1.051 60 I HN 0.472 nan 8.210 nan 0.000 0.409 61 H N 0.177 119.265 119.070 0.030 0.000 2.353 61 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 61 H C 1.859 177.198 175.328 0.019 0.000 1.090 61 H CA 1.192 57.254 56.048 0.023 0.000 1.327 61 H CB 0.099 29.870 29.762 0.016 0.000 1.383 61 H HN 0.406 nan 8.280 nan 0.000 0.508 62 E N 0.318 120.607 120.200 0.149 0.000 2.371 62 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 62 E C 2.226 178.869 176.600 0.071 0.000 1.012 62 E CA 0.348 56.792 56.400 0.072 0.000 0.860 62 E CB 0.220 29.938 29.700 0.030 0.000 0.811 62 E HN 0.413 nan 8.360 nan 0.000 0.502 63 A N 1.339 124.242 122.820 0.138 0.000 1.933 63 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 63 A C 2.033 179.708 177.584 0.150 0.000 1.175 63 A CA 1.580 53.769 52.037 0.253 0.000 0.628 63 A CB -0.345 18.802 19.000 0.245 0.000 0.814 63 A HN 0.179 nan 8.150 nan 0.000 0.444 64 E N 0.433 120.689 120.200 0.094 0.000 2.171 64 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 64 E C 1.475 178.083 176.600 0.012 0.000 0.997 64 E CA 1.764 58.199 56.400 0.058 0.000 0.810 64 E CB -0.165 29.562 29.700 0.045 0.000 0.738 64 E HN 0.731 nan 8.360 nan 0.000 0.467 65 E N -1.071 119.113 120.200 -0.026 0.000 2.444 65 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 65 E C 1.122 177.638 176.600 -0.140 0.000 1.041 65 E CA 0.004 56.367 56.400 -0.063 0.000 0.883 65 E CB 0.418 30.083 29.700 -0.058 0.000 1.024 65 E HN 0.281 nan 8.360 nan 0.000 0.470 66 Q N -0.983 118.678 119.800 -0.231 0.000 2.181 66 Q HA 0.098 4.438 4.340 -0.000 0.000 0.244 66 Q C -0.558 175.057 176.000 -0.641 0.000 0.745 66 Q CA 0.006 55.507 55.803 -0.503 0.000 0.934 66 Q CB 0.748 29.013 28.738 -0.789 0.000 1.220 66 Q HN 0.109 nan 8.270 nan 0.000 0.478 67 Y N -0.466 119.779 120.300 -0.093 0.000 2.630 67 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 67 Y C 0.769 176.682 175.900 0.021 0.000 1.051 67 Y CA -0.577 57.466 58.100 -0.095 0.000 1.121 67 Y CB 2.095 40.493 38.460 -0.102 0.000 1.299 67 Y HN 0.001 nan 8.280 nan 0.000 0.498 68 S N -1.065 114.798 115.700 0.272 0.000 2.554 68 S HA 0.602 5.072 4.470 -0.000 0.000 0.226 68 S C 0.246 175.072 174.600 0.377 0.000 0.980 68 S CA 0.073 58.429 58.200 0.260 0.000 0.939 68 S CB 0.425 63.747 63.200 0.203 0.000 0.832 68 S HN 1.002 nan 8.310 nan 0.000 0.486 69 G N 0.826 109.895 108.800 0.448 0.000 2.556 69 G HA2 0.547 4.507 3.960 -0.000 0.000 0.294 69 G HA3 0.547 4.507 3.960 -0.000 0.000 0.294 69 G C -1.859 173.122 174.900 0.135 0.000 1.516 69 G CA -0.910 44.343 45.100 0.255 0.000 0.824 69 G HN 0.234 nan 8.290 nan 0.000 0.535 70 I N 0.732 121.304 120.570 0.004 0.000 2.499 70 I HA 0.406 4.575 4.170 -0.000 0.000 0.288 70 I C -0.410 175.670 176.117 -0.061 0.000 1.048 70 I CA -1.209 60.068 61.300 -0.039 0.000 1.062 70 I CB 2.374 40.361 38.000 -0.021 0.000 1.238 70 I HN 0.194 nan 8.210 nan 0.000 0.426 71 V N 6.652 126.531 119.914 -0.059 0.000 2.364 71 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 71 V C -0.357 175.736 176.094 -0.001 0.000 1.036 71 V CA -0.482 61.801 62.300 -0.028 0.000 0.880 71 V CB 1.491 33.337 31.823 0.037 0.000 0.991 71 V HN 0.410 nan 8.190 nan 0.000 0.460 72 L N 5.406 126.604 121.223 -0.042 0.000 2.356 72 L HA 0.654 4.994 4.340 -0.000 0.000 0.277 72 L C -0.470 176.319 176.870 -0.134 0.000 0.996 72 L CA -0.070 54.741 54.840 -0.050 0.000 0.822 72 L CB 1.802 43.828 42.059 -0.056 0.000 1.256 72 L HN 0.581 nan 8.230 nan 0.000 0.413 73 N N 6.505 125.137 118.700 -0.114 0.000 2.626 73 N HA 0.469 5.209 4.740 -0.000 0.000 0.242 73 N C -2.324 173.108 175.510 -0.130 0.000 1.005 73 N CA -2.060 50.854 53.050 -0.227 0.000 0.905 73 N CB 1.770 40.179 38.487 -0.131 0.000 1.128 73 N HN 0.436 nan 8.380 nan 0.000 0.512 74 P HA 0.186 nan 4.420 nan 0.000 0.255 74 P C 0.725 177.998 177.300 -0.044 0.000 1.248 74 P CA 0.378 63.427 63.100 -0.085 0.000 0.807 74 P CB 0.164 31.803 31.700 -0.103 0.000 1.150 75 G N 1.132 109.940 108.800 0.013 0.000 2.601 75 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 75 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 75 G C 1.043 175.988 174.900 0.075 0.000 1.294 75 G CA 0.065 45.215 45.100 0.083 0.000 0.912 75 G HN 0.287 nan 8.290 nan 0.000 0.574 76 A N -0.724 122.163 122.820 0.111 0.000 2.172 76 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 76 A C 2.562 180.158 177.584 0.019 0.000 1.154 76 A CA 1.950 54.093 52.037 0.178 0.000 0.701 76 A CB -0.370 18.846 19.000 0.360 0.000 0.789 76 A HN 1.011 nan 8.150 nan 0.000 0.465 77 L N -0.577 120.547 121.223 -0.165 0.000 2.261 77 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 77 L C 2.766 179.375 176.870 -0.435 0.000 1.114 77 L CA 1.152 55.692 54.840 -0.499 0.000 0.777 77 L CB -0.492 41.339 42.059 -0.379 0.000 0.910 77 L HN 0.518 nan 8.230 nan 0.000 0.440 78 S N -0.425 115.052 115.700 -0.371 0.000 2.392 78 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 78 S C 1.872 176.254 174.600 -0.364 0.000 1.041 78 S CA 1.418 59.398 58.200 -0.368 0.000 1.026 78 S CB -0.290 62.654 63.200 -0.425 0.000 0.845 78 S HN 0.538 nan 8.310 nan 0.000 0.465 79 H N -0.976 118.128 119.070 0.057 0.000 2.548 79 H HA 0.162 4.718 4.556 -0.000 0.000 0.265 79 H C 1.064 176.471 175.328 0.133 0.000 0.969 79 H CA 1.180 57.306 56.048 0.130 0.000 1.155 79 H CB -0.175 29.763 29.762 0.292 0.000 1.394 79 H HN 0.911 nan 8.280 nan 0.000 0.570 80 Y N -3.003 117.235 120.300 -0.104 0.000 2.710 80 Y HA 0.357 4.907 4.550 -0.000 0.000 0.278 80 Y C 0.650 176.376 175.900 -0.290 0.000 1.014 80 Y CA -0.404 57.576 58.100 -0.200 0.000 1.227 80 Y CB 0.124 38.542 38.460 -0.070 0.000 1.408 80 Y HN -0.098 nan 8.280 nan 0.000 0.580 81 S N 1.580 116.992 115.700 -0.479 0.000 3.530 81 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 81 S C 0.225 174.707 174.600 -0.197 0.000 1.280 81 S CA -0.386 57.600 58.200 -0.357 0.000 0.946 81 S CB -0.798 62.174 63.200 -0.381 0.000 1.501 81 S HN 0.491 nan 8.310 nan 0.000 0.498 82 Y N 2.260 122.559 120.300 -0.002 0.000 2.509 82 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 82 Y C 2.344 178.250 175.900 0.010 0.000 1.133 82 Y CA 0.689 58.800 58.100 0.017 0.000 1.283 82 Y CB -0.081 38.403 38.460 0.039 0.000 1.001 82 Y HN 0.777 nan 8.280 nan 0.000 0.555 83 A N 0.068 122.959 122.820 0.118 0.000 1.929 83 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 83 A C 2.090 179.699 177.584 0.041 0.000 1.176 83 A CA 1.223 53.307 52.037 0.079 0.000 0.628 83 A CB -0.684 18.346 19.000 0.049 0.000 0.816 83 A HN 0.483 nan 8.150 nan 0.000 0.444 84 I N -1.087 119.479 120.570 -0.006 0.000 2.353 84 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 84 I C 2.644 178.767 176.117 0.011 0.000 1.119 84 I CA 0.972 62.258 61.300 -0.024 0.000 1.417 84 I CB -0.247 37.711 38.000 -0.070 0.000 1.078 84 I HN 0.364 nan 8.210 nan 0.000 0.421 85 R N 1.147 121.664 120.500 0.028 0.000 2.094 85 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 85 R C 1.704 178.055 176.300 0.085 0.000 1.137 85 R CA 2.344 58.483 56.100 0.066 0.000 0.943 85 R CB -0.288 30.086 30.300 0.124 0.000 0.850 85 R HN 0.256 nan 8.270 nan 0.000 0.433 86 D N -0.017 120.444 120.400 0.103 0.000 2.219 86 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 86 D C 1.652 178.020 176.300 0.114 0.000 0.970 86 D CA 1.240 55.300 54.000 0.100 0.000 0.851 86 D CB -0.129 40.731 40.800 0.100 0.000 0.943 86 D HN 0.407 nan 8.370 nan 0.000 0.488 87 A N 0.341 123.234 122.820 0.122 0.000 1.873 87 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 87 A C 2.491 180.159 177.584 0.140 0.000 1.186 87 A CA 1.183 53.325 52.037 0.175 0.000 0.616 87 A CB -0.793 18.239 19.000 0.054 0.000 0.823 87 A HN 0.132 nan 8.150 nan 0.000 0.442 88 V N 0.052 120.017 119.914 0.084 0.000 2.287 88 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 88 V C 2.779 178.915 176.094 0.070 0.000 1.053 88 V CA 2.455 64.797 62.300 0.069 0.000 1.027 88 V CB -0.904 30.946 31.823 0.044 0.000 0.646 88 V HN 0.559 nan 8.190 nan 0.000 0.447 89 S N 0.424 116.165 115.700 0.068 0.000 2.419 89 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 89 S C 2.036 176.668 174.600 0.054 0.000 1.016 89 S CA 1.554 59.789 58.200 0.058 0.000 0.974 89 S CB -0.352 62.882 63.200 0.056 0.000 0.786 89 S HN 0.809 nan 8.310 nan 0.000 0.492 90 S N 1.105 116.843 115.700 0.065 0.000 2.607 90 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 90 S C 0.528 175.144 174.600 0.028 0.000 0.969 90 S CA -0.435 57.786 58.200 0.036 0.000 0.927 90 S CB -0.804 62.414 63.200 0.029 0.000 0.772 90 S HN 0.592 nan 8.310 nan 0.000 0.533 91 I N -1.712 118.890 120.570 0.053 0.000 2.957 91 I HA 0.635 4.805 4.170 -0.000 0.000 0.310 91 I C 0.881 177.028 176.117 0.049 0.000 1.063 91 I CA -0.740 60.592 61.300 0.053 0.000 1.033 91 I CB 1.937 39.985 38.000 0.080 0.000 1.230 91 I HN 0.041 nan 8.210 nan 0.000 0.447 92 S N 3.389 119.117 115.700 0.047 0.000 2.503 92 S HA 0.314 4.784 4.470 -0.000 0.000 0.217 92 S C 0.637 175.272 174.600 0.059 0.000 0.999 92 S CA -0.382 57.846 58.200 0.047 0.000 0.914 92 S CB -0.462 62.761 63.200 0.038 0.000 0.782 92 S HN 0.561 nan 8.310 nan 0.000 0.520 93 L N 3.017 124.283 121.223 0.072 0.000 2.439 93 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 93 L C -2.157 174.761 176.870 0.079 0.000 1.179 93 L CA -2.036 52.855 54.840 0.086 0.000 0.828 93 L CB -0.159 41.965 42.059 0.108 0.000 1.106 93 L HN 0.079 nan 8.230 nan 0.000 0.467 94 P HA 0.162 nan 4.420 nan 0.000 0.276 94 P C -0.917 176.421 177.300 0.063 0.000 1.230 94 P CA -0.129 63.023 63.100 0.086 0.000 0.776 94 P CB 1.387 33.150 31.700 0.105 0.000 0.888 95 V N 4.066 124.010 119.914 0.050 0.000 2.604 95 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 95 V C 0.073 176.162 176.094 -0.008 0.000 1.043 95 V CA -0.735 61.574 62.300 0.015 0.000 0.888 95 V CB 2.453 34.284 31.823 0.013 0.000 0.995 95 V HN 0.276 nan 8.190 nan 0.000 0.429 96 V N 3.397 123.287 119.914 -0.040 0.000 2.487 96 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 96 V C -0.137 175.900 176.094 -0.095 0.000 1.028 96 V CA -0.678 61.573 62.300 -0.082 0.000 0.860 96 V CB 1.798 33.560 31.823 -0.102 0.000 0.991 96 V HN 0.962 nan 8.190 nan 0.000 0.427 97 E N 3.512 123.651 120.200 -0.100 0.000 2.227 97 E HA 0.617 4.967 4.350 -0.000 0.000 0.282 97 E C -1.524 174.967 176.600 -0.182 0.000 1.015 97 E CA -0.310 56.014 56.400 -0.127 0.000 0.823 97 E CB 1.680 31.344 29.700 -0.060 0.000 1.081 97 E HN 0.489 nan 8.360 nan 0.000 0.396 98 V N 5.257 124.976 119.914 -0.325 0.000 2.709 98 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 98 V C -0.871 174.860 176.094 -0.605 0.000 1.062 98 V CA -0.785 61.281 62.300 -0.390 0.000 0.901 98 V CB 2.037 33.572 31.823 -0.480 0.000 1.003 98 V HN 0.727 nan 8.190 nan 0.000 0.425 99 H N 4.386 123.325 119.070 -0.217 0.000 2.759 99 H HA 0.399 4.955 4.556 -0.000 0.000 0.354 99 H C -0.017 175.214 175.328 -0.162 0.000 1.074 99 H CA -0.532 55.418 56.048 -0.163 0.000 1.226 99 H CB 2.553 32.237 29.762 -0.129 0.000 1.648 99 H HN 0.413 nan 8.280 nan 0.000 0.529 100 L N 1.798 123.011 121.223 -0.016 0.000 2.023 100 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 100 L C 1.350 178.193 176.870 -0.045 0.000 1.073 100 L CA 1.200 56.026 54.840 -0.024 0.000 0.745 100 L CB -0.260 41.834 42.059 0.058 0.000 0.900 100 L HN 0.514 nan 8.230 nan 0.000 0.435 101 S N -0.668 114.990 115.700 -0.070 0.000 2.632 101 S HA 0.151 4.621 4.470 -0.000 0.000 0.267 101 S C 0.244 174.745 174.600 -0.165 0.000 1.276 101 S CA -0.756 57.340 58.200 -0.174 0.000 0.998 101 S CB 0.591 63.598 63.200 -0.322 0.000 0.953 101 S HN 0.218 nan 8.310 nan 0.000 0.547 102 N N 1.153 119.751 118.700 -0.171 0.000 2.421 102 N HA 0.118 4.858 4.740 -0.000 0.000 0.260 102 N C 0.803 176.156 175.510 -0.261 0.000 1.173 102 N CA -0.231 52.716 53.050 -0.171 0.000 0.960 102 N CB -0.511 37.919 38.487 -0.095 0.000 1.273 102 N HN 0.701 nan 8.380 nan 0.000 0.497 103 L N 3.123 124.082 121.223 -0.439 0.000 2.131 103 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 103 L C 1.147 177.727 176.870 -0.484 0.000 1.092 103 L CA 1.104 55.637 54.840 -0.511 0.000 0.759 103 L CB -0.459 41.182 42.059 -0.697 0.000 0.903 103 L HN 0.592 nan 8.230 nan 0.000 0.435 104 Y N -0.266 119.860 120.300 -0.290 0.000 2.574 104 Y HA -0.075 4.475 4.550 -0.000 0.000 0.294 104 Y C 2.327 177.996 175.900 -0.384 0.000 1.142 104 Y CA 0.373 58.133 58.100 -0.566 0.000 1.314 104 Y CB -0.357 37.842 38.460 -0.435 0.000 0.991 104 Y HN 0.141 nan 8.280 nan 0.000 0.555 105 A N -0.256 122.505 122.820 -0.099 0.000 2.308 105 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 105 A C 1.168 178.738 177.584 -0.023 0.000 1.216 105 A CA -0.248 51.761 52.037 -0.046 0.000 0.864 105 A CB -0.007 18.955 19.000 -0.063 0.000 0.902 105 A HN 0.240 nan 8.150 nan 0.000 0.499 106 R N -0.140 120.351 120.500 -0.014 0.000 2.936 106 R HA 0.451 4.791 4.340 -0.000 0.000 0.218 106 R C -0.636 175.624 176.300 -0.068 0.000 1.528 106 R CA -0.941 55.118 56.100 -0.069 0.000 1.005 106 R CB 0.032 30.233 30.300 -0.165 0.000 2.099 106 R HN 0.210 nan 8.270 nan 0.000 0.527 107 E N 1.589 121.645 120.200 -0.240 0.000 2.467 107 E HA -0.129 4.221 4.350 -0.000 0.000 0.264 107 E C 0.580 176.801 176.600 -0.632 0.000 1.020 107 E CA 0.341 56.526 56.400 -0.359 0.000 0.945 107 E CB 0.416 29.879 29.700 -0.396 0.000 0.942 107 E HN 0.515 nan 8.360 nan 0.000 0.449 108 E N 2.092 121.917 120.200 -0.626 0.000 2.153 108 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 108 E C 1.514 177.734 176.600 -0.633 0.000 0.988 108 E CA 1.130 56.978 56.400 -0.921 0.000 0.811 108 E CB -0.129 29.327 29.700 -0.407 0.000 0.746 108 E HN 0.694 nan 8.360 nan 0.000 0.466 109 F N 0.573 120.307 119.950 -0.360 0.000 2.269 109 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 109 F C 1.676 177.201 175.800 -0.458 0.000 1.082 109 F CA 0.789 58.620 58.000 -0.281 0.000 1.360 109 F CB -0.379 38.505 39.000 -0.192 0.000 1.041 109 F HN -0.151 nan 8.300 nan 0.000 0.512 110 R N -0.119 119.706 120.500 -1.125 0.000 2.313 110 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 110 R C 0.869 176.917 176.300 -0.420 0.000 0.958 110 R CA 0.522 55.933 56.100 -1.149 0.000 1.047 110 R CB -0.820 28.934 30.300 -0.910 0.000 0.955 110 R HN 0.582 nan 8.270 nan 0.000 0.481 111 H N -0.174 118.704 119.070 -0.320 0.000 2.539 111 H HA 0.097 4.653 4.556 -0.000 0.000 0.267 111 H C 0.358 175.736 175.328 0.083 0.000 0.982 111 H CA -0.107 55.923 56.048 -0.031 0.000 1.146 111 H CB 0.491 30.285 29.762 0.054 0.000 1.382 111 H HN 0.088 nan 8.280 nan 0.000 0.577 112 Q N 1.351 121.250 119.800 0.164 0.000 2.305 112 Q HA 0.228 4.568 4.340 -0.000 0.000 0.271 112 Q C -1.401 174.741 176.000 0.237 0.000 1.046 112 Q CA -0.586 55.330 55.803 0.189 0.000 0.798 112 Q CB 2.516 31.346 28.738 0.152 0.000 1.286 112 Q HN 0.086 nan 8.270 nan 0.000 0.435 113 S N 2.548 118.352 115.700 0.172 0.000 2.442 113 S HA 0.299 4.769 4.470 -0.000 0.000 0.297 113 S C 0.783 175.419 174.600 0.061 0.000 1.131 113 S CA -0.306 57.962 58.200 0.113 0.000 1.092 113 S CB 1.020 64.271 63.200 0.085 0.000 0.998 113 S HN 0.591 nan 8.310 nan 0.000 0.478 114 V N 4.369 124.272 119.914 -0.019 0.000 3.406 114 V HA 0.235 4.355 4.120 -0.000 0.000 0.263 114 V C 1.401 177.491 176.094 -0.007 0.000 1.172 114 V CA 0.801 63.070 62.300 -0.052 0.000 1.140 114 V CB -0.856 30.740 31.823 -0.378 0.000 0.784 114 V HN 0.866 nan 8.190 nan 0.000 0.467 115 I N 1.097 121.656 120.570 -0.019 0.000 2.703 115 I HA 0.110 4.280 4.170 -0.000 0.000 0.259 115 I C 2.863 178.996 176.117 0.026 0.000 1.151 115 I CA 1.054 62.355 61.300 0.001 0.000 1.470 115 I CB -0.462 37.523 38.000 -0.025 0.000 1.112 115 I HN 0.298 nan 8.210 nan 0.000 0.437 116 A N 1.831 124.671 122.820 0.033 0.000 1.917 116 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 116 A C 0.041 177.646 177.584 0.035 0.000 1.182 116 A CA 1.811 53.869 52.037 0.035 0.000 0.633 116 A CB -1.942 17.089 19.000 0.051 0.000 0.819 116 A HN 0.254 nan 8.150 nan 0.000 0.448 117 P HA -0.111 nan 4.420 nan 0.000 0.219 117 P C 1.144 178.469 177.300 0.042 0.000 1.146 117 P CA 1.813 64.942 63.100 0.048 0.000 0.808 117 P CB -0.076 31.665 31.700 0.067 0.000 0.779 118 V N -6.301 113.639 119.914 0.043 0.000 3.427 118 V HA 0.590 4.710 4.120 -0.000 0.000 0.305 118 V C 0.666 176.780 176.094 0.033 0.000 1.412 118 V CA -0.086 62.239 62.300 0.042 0.000 1.086 118 V CB -0.608 31.246 31.823 0.051 0.000 0.964 118 V HN -0.082 nan 8.190 nan 0.000 0.439 119 A N 0.533 123.366 122.820 0.022 0.000 2.247 119 A HA 0.660 4.980 4.320 -0.000 0.000 0.313 119 A C 1.276 178.862 177.584 0.004 0.000 1.109 119 A CA -0.511 51.533 52.037 0.012 0.000 0.890 119 A CB 0.812 19.809 19.000 -0.005 0.000 1.239 119 A HN 0.073 nan 8.150 nan 0.000 0.506 120 K N -0.467 119.932 120.400 -0.002 0.000 2.057 120 K HA 0.083 4.403 4.320 -0.000 0.000 0.206 120 K C 0.969 177.515 176.600 -0.090 0.000 1.050 120 K CA 1.493 57.773 56.287 -0.012 0.000 0.935 120 K CB -0.241 32.284 32.500 0.041 0.000 0.715 120 K HN 0.909 nan 8.250 nan 0.000 0.439 121 G N -0.577 108.146 108.800 -0.128 0.000 2.427 121 G HA2 0.294 4.254 3.960 -0.000 0.000 0.306 121 G HA3 0.294 4.254 3.960 -0.000 0.000 0.306 121 G C -1.843 172.989 174.900 -0.113 0.000 1.280 121 G CA -0.564 44.452 45.100 -0.140 0.000 0.837 121 G HN 0.058 nan 8.290 nan 0.000 0.482 122 Q N -0.928 118.814 119.800 -0.095 0.000 2.377 122 Q HA 0.676 5.016 4.340 -0.000 0.000 0.279 122 Q C -1.849 174.120 176.000 -0.051 0.000 1.049 122 Q CA -0.761 55.010 55.803 -0.054 0.000 0.825 122 Q CB 2.484 31.235 28.738 0.020 0.000 1.401 122 Q HN 0.540 nan 8.270 nan 0.000 0.404 123 I N 2.737 123.275 120.570 -0.053 0.000 2.466 123 I HA 0.545 4.715 4.170 -0.000 0.000 0.289 123 I C -1.052 175.053 176.117 -0.021 0.000 1.026 123 I CA -0.949 60.320 61.300 -0.051 0.000 1.078 123 I CB 2.111 40.055 38.000 -0.095 0.000 1.249 123 I HN 0.330 nan 8.210 nan 0.000 0.429 124 V N 4.403 124.323 119.914 0.009 0.000 2.686 124 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 124 V C 0.627 176.712 176.094 -0.015 0.000 1.065 124 V CA 0.016 62.315 62.300 -0.001 0.000 0.894 124 V CB 1.601 33.414 31.823 -0.016 0.000 1.004 124 V HN 1.032 nan 8.190 nan 0.000 0.424 125 G N 3.790 112.559 108.800 -0.051 0.000 2.175 125 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 125 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 125 G C 0.323 175.196 174.900 -0.046 0.000 0.982 125 G CA 0.263 45.330 45.100 -0.055 0.000 0.641 125 G HN 0.665 nan 8.290 nan 0.000 0.527 126 L N 1.289 122.485 121.223 -0.045 0.000 2.848 126 L HA 0.459 4.799 4.340 -0.000 0.000 0.240 126 L C 1.864 178.713 176.870 -0.035 0.000 1.232 126 L CA 0.082 54.900 54.840 -0.037 0.000 1.031 126 L CB -0.569 41.468 42.059 -0.037 0.000 1.338 126 L HN 0.802 nan 8.230 nan 0.000 0.509 127 G N 1.077 109.856 108.800 -0.034 0.000 2.578 127 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.284 127 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.284 127 G C 0.993 175.898 174.900 0.008 0.000 1.283 127 G CA 0.302 45.397 45.100 -0.008 0.000 0.944 127 G HN 0.362 nan 8.290 nan 0.000 0.558 128 A N -1.214 121.650 122.820 0.074 0.000 2.024 128 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 128 A C 2.161 179.821 177.584 0.127 0.000 1.164 128 A CA 2.574 54.713 52.037 0.170 0.000 0.643 128 A CB -0.515 18.580 19.000 0.158 0.000 0.806 128 A HN 1.188 nan 8.150 nan 0.000 0.451 129 E N 0.171 120.390 120.200 0.032 0.000 2.130 129 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 129 E C 1.950 178.526 176.600 -0.039 0.000 0.998 129 E CA 1.513 57.902 56.400 -0.019 0.000 0.806 129 E CB -0.800 28.887 29.700 -0.021 0.000 0.738 129 E HN 0.453 nan 8.360 nan 0.000 0.459 130 G N -0.581 108.183 108.800 -0.060 0.000 2.513 130 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 130 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 130 G C 1.309 176.141 174.900 -0.115 0.000 1.160 130 G CA 1.303 46.330 45.100 -0.122 0.000 0.767 130 G HN 0.413 nan 8.290 nan 0.000 0.571 131 Y N 0.911 121.164 120.300 -0.078 0.000 2.165 131 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 131 Y C 3.014 178.833 175.900 -0.134 0.000 1.155 131 Y CA 1.740 59.794 58.100 -0.077 0.000 1.164 131 Y CB -0.023 38.416 38.460 -0.036 0.000 0.978 131 Y HN 0.140 nan 8.280 nan 0.000 0.513 132 K N 0.012 120.358 120.400 -0.090 0.000 2.057 132 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 132 K C 1.936 178.437 176.600 -0.166 0.000 1.050 132 K CA 1.334 57.367 56.287 -0.422 0.000 0.935 132 K CB -0.342 31.674 32.500 -0.807 0.000 0.715 132 K HN 0.298 nan 8.250 nan 0.000 0.439 133 L N 0.597 121.772 121.223 -0.081 0.000 2.046 133 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 133 L C 2.632 179.522 176.870 0.034 0.000 1.077 133 L CA 1.247 56.087 54.840 0.000 0.000 0.747 133 L CB -0.687 41.363 42.059 -0.014 0.000 0.896 133 L HN 0.211 nan 8.230 nan 0.000 0.432 134 A N -0.352 122.467 122.820 -0.001 0.000 1.933 134 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 134 A C 2.348 179.944 177.584 0.020 0.000 1.175 134 A CA 1.580 53.624 52.037 0.010 0.000 0.628 134 A CB -0.736 18.239 19.000 -0.042 0.000 0.814 134 A HN 0.196 nan 8.150 nan 0.000 0.444 135 V N 0.002 119.929 119.914 0.022 0.000 2.343 135 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 135 V C 2.619 178.777 176.094 0.107 0.000 1.051 135 V CA 2.213 64.528 62.300 0.026 0.000 1.036 135 V CB -0.806 31.148 31.823 0.218 0.000 0.654 135 V HN 0.537 nan 8.190 nan 0.000 0.451 136 R N -1.055 119.559 120.500 0.190 0.000 2.091 136 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 136 R C 2.325 178.686 176.300 0.101 0.000 1.136 136 R CA 2.201 58.408 56.100 0.179 0.000 0.959 136 R CB -0.601 29.817 30.300 0.197 0.000 0.856 136 R HN 0.665 nan 8.270 nan 0.000 0.437 137 Y N 1.227 121.527 120.300 -0.000 0.000 2.145 137 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 137 Y C 1.921 177.794 175.900 -0.044 0.000 1.145 137 Y CA 1.331 59.419 58.100 -0.020 0.000 1.148 137 Y CB -0.292 38.147 38.460 -0.037 0.000 0.981 137 Y HN -0.089 nan 8.280 nan 0.000 0.507 138 L N 0.442 121.556 121.223 -0.182 0.000 2.081 138 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 138 L C 2.421 179.198 176.870 -0.155 0.000 1.080 138 L CA 1.619 56.258 54.840 -0.333 0.000 0.754 138 L CB -1.412 40.207 42.059 -0.734 0.000 0.893 138 L HN 0.396 nan 8.230 nan 0.000 0.433 139 L N -0.675 120.550 121.223 0.004 0.000 2.129 139 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 139 L C 1.868 178.736 176.870 -0.004 0.000 1.087 139 L CA 1.377 56.296 54.840 0.131 0.000 0.757 139 L CB -0.572 41.574 42.059 0.144 0.000 0.896 139 L HN 0.380 nan 8.230 nan 0.000 0.434 140 S N -1.355 114.260 115.700 -0.142 0.000 2.859 140 S HA 0.157 4.627 4.470 -0.000 0.000 0.245 140 S C 0.444 174.930 174.600 -0.190 0.000 1.008 140 S CA -0.360 57.747 58.200 -0.155 0.000 1.089 140 S CB -0.158 62.936 63.200 -0.176 0.000 0.798 140 S HN 0.267 nan 8.310 nan 0.000 0.477 141 Q N 0.000 119.719 119.800 -0.134 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 141 Q CB 0.000 28.666 28.738 -0.121 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481