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 1g77_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGLRRRDLPA DPLTLFERWL SQACEAKLAD PTAXVVATVD EHGQPYQRIV DATA SEQUENCE LLKHYDEKGX VFYTNLGSRK AHQIENNPRV SLLFPWHTLE RQVXVIGKAE DATA SEQUENCE RLSTLEVXKY FHSRPRDSQI GAWVSKQSSR ISARGILESK FLELKQKFQQ DATA SEQUENCE GEVPLPSFWG GFRVSLEQIE FWQGGEHRLH DRFLYQREND AWKIDRLAP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G C 0.000 174.901 174.900 0.001 0.000 0.946 20 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 21 G N -0.827 107.978 108.800 0.009 0.000 2.355 21 G HA2 0.442 4.402 3.960 0.000 0.000 0.619 21 G HA3 0.442 4.402 3.960 0.000 0.000 0.619 21 G C -2.015 172.929 174.900 0.073 0.000 1.337 21 G CA -0.211 44.907 45.100 0.031 0.000 0.993 21 G HN 1.240 nan 8.290 nan 0.000 0.599 22 L N 0.819 122.115 121.223 0.122 0.000 2.427 22 L HA 0.774 5.114 4.340 0.000 0.000 0.264 22 L C -0.140 176.874 176.870 0.240 0.000 0.989 22 L CA -0.883 54.069 54.840 0.188 0.000 0.865 22 L CB 1.217 43.458 42.059 0.304 0.000 1.209 22 L HN 0.613 nan 8.230 nan 0.000 0.430 23 R N 3.009 123.576 120.500 0.113 0.000 2.474 23 R HA 0.416 4.756 4.340 0.000 0.000 0.295 23 R C 1.001 177.264 176.300 -0.061 0.000 0.980 23 R CA -0.623 55.544 56.100 0.111 0.000 0.934 23 R CB 1.362 31.697 30.300 0.058 0.000 1.101 23 R HN 0.655 nan 8.270 nan 0.000 0.469 24 R N 2.528 123.032 120.500 0.006 0.000 2.119 24 R HA -0.225 4.115 4.340 0.000 0.000 0.246 24 R C 1.737 177.910 176.300 -0.211 0.000 1.146 24 R CA 2.368 58.304 56.100 -0.274 0.000 0.962 24 R CB -0.006 30.323 30.300 0.048 0.000 0.863 24 R HN 0.608 nan 8.270 nan 0.000 0.442 25 R N -0.291 120.157 120.500 -0.087 0.000 2.200 25 R HA -0.100 4.240 4.340 0.000 0.000 0.234 25 R C 0.532 176.779 176.300 -0.088 0.000 1.127 25 R CA 1.851 57.909 56.100 -0.070 0.000 0.989 25 R CB -0.187 30.096 30.300 -0.029 0.000 0.869 25 R HN 0.241 nan 8.270 nan 0.000 0.459 26 D N 0.332 120.665 120.400 -0.111 0.000 2.339 26 D HA 0.083 4.723 4.640 0.000 0.000 0.217 26 D C -0.198 176.014 176.300 -0.147 0.000 1.050 26 D CA 0.050 53.990 54.000 -0.101 0.000 0.856 26 D CB 0.222 40.983 40.800 -0.065 0.000 0.922 26 D HN 0.067 nan 8.370 nan 0.000 0.518 27 L N 2.911 123.999 121.223 -0.225 0.000 2.397 27 L HA 0.251 4.591 4.340 0.000 0.000 0.271 27 L C -1.634 175.146 176.870 -0.150 0.000 1.148 27 L CA -1.675 53.013 54.840 -0.254 0.000 0.825 27 L CB -0.020 41.795 42.059 -0.406 0.000 1.117 27 L HN -0.110 nan 8.230 nan 0.000 0.456 28 P HA 0.218 nan 4.420 nan 0.000 0.276 28 P C -0.049 177.250 177.300 -0.002 0.000 1.244 28 P CA -0.501 62.551 63.100 -0.080 0.000 0.801 28 P CB 1.034 32.658 31.700 -0.128 0.000 1.006 29 A N 1.481 124.310 122.820 0.015 0.000 1.877 29 A HA -0.126 4.194 4.320 0.000 0.000 0.216 29 A C 1.023 178.667 177.584 0.101 0.000 1.186 29 A CA 1.515 53.602 52.037 0.083 0.000 0.620 29 A CB -0.911 18.136 19.000 0.079 0.000 0.822 29 A HN 0.634 nan 8.150 nan 0.000 0.443 30 D N -0.936 119.450 120.400 -0.024 0.000 2.280 30 D HA 0.268 4.908 4.640 0.000 0.000 0.243 30 D C -1.617 174.408 176.300 -0.457 0.000 1.129 30 D CA -2.400 51.485 54.000 -0.192 0.000 0.848 30 D CB 1.358 42.124 40.800 -0.056 0.000 1.107 30 D HN 0.036 nan 8.370 nan 0.000 0.471 31 P HA -0.127 nan 4.420 nan 0.000 0.220 31 P C 1.750 178.748 177.300 -0.503 0.000 1.148 31 P CA 0.677 63.084 63.100 -1.157 0.000 0.803 31 P CB 0.430 31.166 31.700 -1.606 0.000 0.782 32 L N -0.676 120.353 121.223 -0.323 0.000 2.131 32 L HA -0.127 4.213 4.340 0.000 0.000 0.210 32 L C 2.524 179.417 176.870 0.037 0.000 1.092 32 L CA 1.730 56.547 54.840 -0.039 0.000 0.759 32 L CB -1.629 40.476 42.059 0.077 0.000 0.903 32 L HN 0.040 nan 8.230 nan 0.000 0.435 33 T N 0.316 114.821 114.554 -0.082 0.000 2.746 33 T HA -0.205 4.145 4.350 0.000 0.000 0.267 33 T C 1.832 176.452 174.700 -0.132 0.000 1.039 33 T CA 1.365 63.423 62.100 -0.069 0.000 1.142 33 T CB -0.218 68.592 68.868 -0.097 0.000 0.866 33 T HN 0.126 nan 8.240 nan 0.000 0.444 34 L N 0.491 121.526 121.223 -0.314 0.000 2.109 34 L HA 0.173 4.513 4.340 0.000 0.000 0.207 34 L C 1.978 178.630 176.870 -0.364 0.000 1.086 34 L CA 1.415 55.946 54.840 -0.516 0.000 0.760 34 L CB -0.783 40.615 42.059 -1.101 0.000 0.910 34 L HN 0.282 nan 8.230 nan 0.000 0.437 35 F N 0.326 120.126 119.950 -0.250 0.000 2.171 35 F HA -0.208 4.319 4.527 0.000 0.000 0.300 35 F C 2.443 178.242 175.800 -0.001 0.000 1.090 35 F CA 1.904 59.879 58.000 -0.040 0.000 1.293 35 F CB -0.096 38.813 39.000 -0.152 0.000 1.013 35 F HN 0.285 nan 8.300 nan 0.000 0.486 36 E N 0.182 120.389 120.200 0.012 0.000 2.077 36 E HA -0.236 4.114 4.350 0.000 0.000 0.193 36 E C 2.366 178.932 176.600 -0.056 0.000 0.989 36 E CA 1.215 57.624 56.400 0.015 0.000 0.800 36 E CB -0.057 29.746 29.700 0.172 0.000 0.746 36 E HN 0.420 nan 8.360 nan 0.000 0.452 37 R N -0.463 120.031 120.500 -0.009 0.000 2.073 37 R HA -0.161 4.179 4.340 0.000 0.000 0.234 37 R C 2.121 178.485 176.300 0.106 0.000 1.134 37 R CA 1.846 57.974 56.100 0.048 0.000 0.952 37 R CB -0.360 29.989 30.300 0.082 0.000 0.850 37 R HN 0.307 nan 8.270 nan 0.000 0.433 38 W N 0.535 121.722 121.300 -0.188 0.000 2.363 38 W HA -0.084 4.576 4.660 0.000 0.000 0.296 38 W C 1.936 178.111 176.519 -0.573 0.000 1.212 38 W CA 0.298 57.501 57.345 -0.237 0.000 1.260 38 W CB -0.895 28.608 29.460 0.071 0.000 1.131 38 W HN 0.105 nan 8.180 nan 0.000 0.530 39 L N 0.103 121.091 121.223 -0.392 0.000 2.027 39 L HA -0.147 4.193 4.340 0.000 0.000 0.206 39 L C 2.634 179.295 176.870 -0.348 0.000 1.074 39 L CA 2.442 56.960 54.840 -0.537 0.000 0.745 39 L CB -1.522 40.203 42.059 -0.557 0.000 0.898 39 L HN -0.080 nan 8.230 nan 0.000 0.433 40 S N -0.852 114.726 115.700 -0.204 0.000 2.359 40 S HA -0.293 4.178 4.470 0.000 0.000 0.223 40 S C 1.939 176.437 174.600 -0.169 0.000 1.039 40 S CA 1.893 60.017 58.200 -0.128 0.000 1.042 40 S CB -0.296 62.865 63.200 -0.064 0.000 0.915 40 S HN 0.696 nan 8.310 nan 0.000 0.439 41 Q N 0.285 119.967 119.800 -0.197 0.000 2.226 41 Q HA 0.006 4.346 4.340 0.000 0.000 0.204 41 Q C 2.463 178.280 176.000 -0.304 0.000 0.975 41 Q CA 1.221 56.892 55.803 -0.219 0.000 0.866 41 Q CB -0.351 28.255 28.738 -0.221 0.000 0.915 41 Q HN 0.702 nan 8.270 nan 0.000 0.440 42 A N 0.379 122.924 122.820 -0.459 0.000 1.898 42 A HA -0.168 4.153 4.320 0.000 0.000 0.216 42 A C 2.273 179.657 177.584 -0.332 0.000 1.181 42 A CA 1.147 52.844 52.037 -0.567 0.000 0.620 42 A CB -0.802 17.557 19.000 -1.069 0.000 0.819 42 A HN 0.479 nan 8.150 nan 0.000 0.442 43 C N -0.540 118.613 119.300 -0.244 0.000 2.446 43 C HA -0.075 4.385 4.460 0.000 0.000 0.277 43 C C 2.681 177.604 174.990 -0.112 0.000 1.275 43 C CA 1.058 59.998 59.018 -0.130 0.000 1.727 43 C CB -0.993 26.701 27.740 -0.077 0.000 2.010 43 C HN 0.761 nan 8.230 nan 0.000 0.486 44 E N 1.544 121.669 120.200 -0.125 0.000 2.118 44 E HA -0.214 4.136 4.350 0.000 0.000 0.195 44 E C 1.966 178.504 176.600 -0.103 0.000 0.992 44 E CA 1.769 58.109 56.400 -0.101 0.000 0.804 44 E CB -0.185 29.452 29.700 -0.105 0.000 0.741 44 E HN 0.596 nan 8.360 nan 0.000 0.458 45 A N 0.584 123.322 122.820 -0.138 0.000 2.238 45 A HA 0.054 4.374 4.320 0.000 0.000 0.208 45 A C 0.365 177.887 177.584 -0.104 0.000 1.177 45 A CA 0.454 52.415 52.037 -0.126 0.000 0.804 45 A CB -0.108 18.795 19.000 -0.162 0.000 0.823 45 A HN 0.243 nan 8.150 nan 0.000 0.482 46 K N -0.883 119.460 120.400 -0.094 0.000 3.150 46 K HA -0.152 4.168 4.320 0.000 0.000 0.267 46 K C -0.351 176.212 176.600 -0.062 0.000 1.028 46 K CA 0.540 56.789 56.287 -0.064 0.000 0.753 46 K CB -2.401 30.073 32.500 -0.043 0.000 1.288 46 K HN 0.590 nan 8.250 nan 0.000 0.473 47 L N 0.282 121.451 121.223 -0.089 0.000 2.452 47 L HA 0.333 4.673 4.340 0.000 0.000 0.267 47 L C 1.112 177.974 176.870 -0.013 0.000 1.188 47 L CA -0.315 54.485 54.840 -0.068 0.000 0.821 47 L CB 0.567 42.561 42.059 -0.109 0.000 1.102 47 L HN 0.415 nan 8.230 nan 0.000 0.470 48 A N 1.500 124.328 122.820 0.013 0.000 2.440 48 A HA 0.131 4.451 4.320 0.000 0.000 0.251 48 A C 0.083 177.717 177.584 0.083 0.000 1.089 48 A CA -0.378 51.684 52.037 0.042 0.000 0.779 48 A CB -0.099 18.925 19.000 0.040 0.000 1.022 48 A HN 0.912 nan 8.150 nan 0.000 0.492 49 D N 2.039 122.496 120.400 0.096 0.000 3.003 49 D HA -0.138 4.502 4.640 0.000 0.000 0.223 49 D C -1.973 174.454 176.300 0.211 0.000 1.204 49 D CA 0.820 54.905 54.000 0.142 0.000 0.828 49 D CB -0.804 40.079 40.800 0.138 0.000 0.918 49 D HN 0.387 nan 8.370 nan 0.000 0.401 50 P HA -0.134 nan 4.420 nan 0.000 0.220 50 P C 1.618 179.227 177.300 0.515 0.000 1.148 50 P CA 1.371 64.632 63.100 0.267 0.000 0.803 50 P CB 0.114 31.842 31.700 0.047 0.000 0.782 51 T N -4.140 110.652 114.554 0.397 0.000 3.129 51 T HA 0.391 4.741 4.350 0.000 0.000 0.251 51 T C 0.923 175.876 174.700 0.421 0.000 1.117 51 T CA -0.105 62.278 62.100 0.472 0.000 1.034 51 T CB -0.598 68.489 68.868 0.364 0.000 0.968 51 T HN -0.013 nan 8.240 nan 0.000 0.526 55 V N 4.723 124.442 119.914 -0.324 0.000 2.398 55 V HA 0.941 5.061 4.120 0.000 0.000 0.286 55 V C 0.404 176.367 176.094 -0.218 0.000 1.026 55 V CA 0.382 62.484 62.300 -0.331 0.000 0.868 55 V CB 1.548 33.063 31.823 -0.513 0.000 0.982 55 V HN 1.384 nan 8.190 nan 0.000 0.443 56 A N 5.037 127.754 122.820 -0.172 0.000 2.304 56 A HA 0.911 5.231 4.320 0.000 0.000 0.323 56 A C 0.124 177.656 177.584 -0.086 0.000 1.195 56 A CA -0.021 51.953 52.037 -0.106 0.000 0.826 56 A CB 1.359 20.301 19.000 -0.095 0.000 1.184 56 A HN 1.164 nan 8.150 nan 0.000 0.496 57 T N -1.406 113.123 114.554 -0.041 0.000 2.888 57 T HA 0.773 5.123 4.350 0.000 0.000 0.288 57 T C -0.673 174.039 174.700 0.020 0.000 1.063 57 T CA -0.736 61.340 62.100 -0.041 0.000 1.010 57 T CB 1.354 70.179 68.868 -0.071 0.000 1.214 57 T HN 0.746 nan 8.240 nan 0.000 0.533 58 V N 2.024 121.941 119.914 0.005 0.000 2.656 58 V HA 0.514 4.635 4.120 0.000 0.000 0.307 58 V C -0.495 175.609 176.094 0.017 0.000 1.051 58 V CA -1.010 61.315 62.300 0.043 0.000 0.893 58 V CB 1.693 33.523 31.823 0.012 0.000 0.999 58 V HN 1.162 nan 8.190 nan 0.000 0.426 59 D N 2.535 122.972 120.400 0.061 0.000 2.478 59 D HA 0.091 4.731 4.640 0.000 0.000 0.269 59 D C 1.149 177.404 176.300 -0.075 0.000 1.232 59 D CA -0.341 53.643 54.000 -0.026 0.000 1.059 59 D CB 0.577 41.380 40.800 0.006 0.000 1.104 59 D HN 0.710 nan 8.370 nan 0.000 0.566 60 E N -0.512 119.565 120.200 -0.205 0.000 2.333 60 E HA -0.262 4.088 4.350 0.000 0.000 0.198 60 E C 0.495 176.904 176.600 -0.317 0.000 1.007 60 E CA 1.068 57.296 56.400 -0.288 0.000 0.845 60 E CB -0.566 28.909 29.700 -0.374 0.000 0.766 60 E HN 0.637 nan 8.360 nan 0.000 0.507 61 H N -0.624 118.460 119.070 0.023 0.000 2.551 61 H HA 0.308 4.864 4.556 0.000 0.000 0.271 61 H C 1.057 176.399 175.328 0.022 0.000 0.984 61 H CA 0.221 56.282 56.048 0.022 0.000 1.164 61 H CB 1.191 30.971 29.762 0.029 0.000 1.437 61 H HN 0.376 nan 8.280 nan 0.000 0.550 62 G N 1.027 109.877 108.800 0.084 0.000 2.157 62 G HA2 -0.333 3.627 3.960 0.000 0.000 0.248 62 G HA3 -0.333 3.627 3.960 0.000 0.000 0.248 62 G C 0.220 175.163 174.900 0.072 0.000 0.979 62 G CA 0.123 45.260 45.100 0.061 0.000 0.650 62 G HN 0.430 nan 8.290 nan 0.000 0.529 63 Q N 1.555 121.428 119.800 0.122 0.000 2.279 63 Q HA 0.578 4.918 4.340 0.000 0.000 0.256 63 Q C -2.110 173.967 176.000 0.128 0.000 0.937 63 Q CA -2.159 53.706 55.803 0.104 0.000 0.933 63 Q CB 1.477 30.307 28.738 0.154 0.000 1.189 63 Q HN 0.321 nan 8.270 nan 0.000 0.417 64 P HA 0.202 nan 4.420 nan 0.000 0.281 64 P C -1.434 175.840 177.300 -0.043 0.000 1.249 64 P CA -0.256 62.865 63.100 0.036 0.000 0.810 64 P CB 0.795 32.480 31.700 -0.025 0.000 1.008 65 Y N -0.158 120.111 120.300 -0.051 0.000 2.512 65 Y HA 0.443 4.993 4.550 -0.000 0.000 0.348 65 Y C 0.580 176.435 175.900 -0.076 0.000 0.990 65 Y CA -0.328 57.740 58.100 -0.053 0.000 1.033 65 Y CB 2.633 41.067 38.460 -0.044 0.000 1.259 65 Y HN 0.315 nan 8.280 nan 0.000 0.461 66 Q N 3.128 122.957 119.800 0.049 0.000 2.421 66 Q HA 0.747 5.087 4.340 0.000 0.000 0.280 66 Q C -1.251 174.738 176.000 -0.018 0.000 1.085 66 Q CA -1.423 54.366 55.803 -0.023 0.000 0.807 66 Q CB 3.397 32.092 28.738 -0.072 0.000 1.405 66 Q HN 0.634 nan 8.270 nan 0.000 0.419 67 R N 0.992 121.452 120.500 -0.066 0.000 2.687 67 R HA 0.431 4.771 4.340 0.000 0.000 0.265 67 R C -1.875 174.355 176.300 -0.116 0.000 1.048 67 R CA -0.566 55.497 56.100 -0.061 0.000 0.884 67 R CB 0.309 30.590 30.300 -0.032 0.000 1.258 67 R HN 0.667 nan 8.270 nan 0.000 0.469 68 I N 2.093 122.610 120.570 -0.087 0.000 2.472 68 I HA 0.443 4.613 4.170 0.000 0.000 0.290 68 I C 0.574 176.628 176.117 -0.105 0.000 1.016 68 I CA -0.760 60.474 61.300 -0.110 0.000 1.348 68 I CB 1.651 39.620 38.000 -0.051 0.000 1.417 68 I HN 0.557 nan 8.210 nan 0.000 0.521 69 V N 4.465 124.281 119.914 -0.164 0.000 3.160 69 V HA 0.593 4.713 4.120 0.000 0.000 0.310 69 V C -0.901 175.170 176.094 -0.039 0.000 1.181 69 V CA -1.022 61.210 62.300 -0.112 0.000 1.047 69 V CB 2.122 33.759 31.823 -0.310 0.000 1.068 69 V HN 0.493 nan 8.190 nan 0.000 0.441 70 L N 2.173 123.451 121.223 0.092 0.000 2.295 70 L HA 0.529 4.869 4.340 0.000 0.000 0.285 70 L C -0.344 176.660 176.870 0.222 0.000 1.035 70 L CA -0.755 54.184 54.840 0.164 0.000 0.806 70 L CB 1.580 43.770 42.059 0.218 0.000 1.214 70 L HN 0.677 nan 8.230 nan 0.000 0.426 71 L N 4.429 125.806 121.223 0.256 0.000 2.462 71 L HA 0.097 4.438 4.340 0.000 0.000 0.272 71 L C 0.803 177.878 176.870 0.340 0.000 1.166 71 L CA 0.779 55.814 54.840 0.325 0.000 0.880 71 L CB 0.153 42.489 42.059 0.463 0.000 1.142 71 L HN 0.507 nan 8.230 nan 0.000 0.473 72 K N 3.837 124.429 120.400 0.320 0.000 2.391 72 K HA 0.223 4.543 4.320 0.000 0.000 0.197 72 K C -0.237 176.600 176.600 0.395 0.000 1.087 72 K CA 0.233 56.715 56.287 0.325 0.000 1.012 72 K CB 0.126 32.763 32.500 0.228 0.000 0.925 72 K HN 0.784 nan 8.250 nan 0.000 0.547 73 H N -0.689 118.543 119.070 0.270 0.000 3.060 73 H HA 0.211 4.767 4.556 0.000 0.000 0.330 73 H C -1.871 173.630 175.328 0.288 0.000 1.305 73 H CA -0.632 55.553 56.048 0.227 0.000 1.209 73 H CB 1.420 31.270 29.762 0.146 0.000 1.913 73 H HN -0.052 nan 8.280 nan 0.000 0.534 74 Y N 1.800 121.670 120.300 -0.715 0.000 2.592 74 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 74 Y C -1.807 173.812 175.900 -0.469 0.000 1.136 74 Y CA -0.714 57.144 58.100 -0.405 0.000 1.042 74 Y CB 1.549 39.928 38.460 -0.135 0.000 1.325 74 Y HN 0.764 nan 8.280 nan 0.000 0.457 75 D N -0.168 120.171 120.400 -0.102 0.000 2.865 75 D HA 0.109 4.749 4.640 0.000 0.000 0.343 75 D C 0.497 176.854 176.300 0.094 0.000 1.372 75 D CA -0.219 53.758 54.000 -0.039 0.000 0.862 75 D CB -0.011 40.779 40.800 -0.017 0.000 1.425 75 D HN 0.576 nan 8.370 nan 0.000 0.501 76 E N 0.548 120.810 120.200 0.103 0.000 2.267 76 E HA -0.216 4.134 4.350 0.000 0.000 0.197 76 E C 1.038 177.715 176.600 0.128 0.000 0.998 76 E CA 1.128 57.612 56.400 0.140 0.000 0.830 76 E CB -0.329 29.454 29.700 0.138 0.000 0.751 76 E HN 0.531 nan 8.360 nan 0.000 0.491 77 K N 0.709 121.171 120.400 0.104 0.000 2.366 77 K HA 0.099 4.419 4.320 0.000 0.000 0.198 77 K C 0.741 177.391 176.600 0.085 0.000 1.044 77 K CA 0.783 57.122 56.287 0.087 0.000 0.973 77 K CB 0.211 32.759 32.500 0.080 0.000 0.767 77 K HN 0.317 nan 8.250 nan 0.000 0.475 81 F N 2.499 122.300 119.950 -0.248 0.000 2.613 81 F HA 0.933 5.460 4.527 0.000 0.000 0.310 81 F C -1.730 173.790 175.800 -0.466 0.000 1.085 81 F CA -1.143 56.731 58.000 -0.211 0.000 0.945 81 F CB 1.490 40.453 39.000 -0.062 0.000 1.298 81 F HN 0.381 nan 8.300 nan 0.000 0.455 82 Y N 0.354 120.613 120.300 -0.068 0.000 2.446 82 Y HA 0.745 5.295 4.550 0.000 0.000 0.338 82 Y C 0.453 176.221 175.900 -0.219 0.000 1.055 82 Y CA -0.735 57.139 58.100 -0.376 0.000 1.101 82 Y CB 2.207 40.374 38.460 -0.489 0.000 1.221 82 Y HN 0.992 nan 8.280 nan 0.000 0.460 83 T N 0.832 115.154 114.554 -0.387 0.000 2.739 83 T HA 0.241 4.591 4.350 0.000 0.000 0.303 83 T C -1.678 172.763 174.700 -0.432 0.000 1.389 83 T CA -1.012 60.985 62.100 -0.171 0.000 1.001 83 T CB 1.157 70.150 68.868 0.209 0.000 1.436 83 T HN 0.704 nan 8.240 nan 0.000 0.500 84 N N 1.321 119.979 118.700 -0.071 0.000 2.458 84 N HA 0.294 5.034 4.740 0.000 0.000 0.270 84 N C 1.383 176.925 175.510 0.054 0.000 1.102 84 N CA -0.271 52.816 53.050 0.061 0.000 0.967 84 N CB 0.465 39.102 38.487 0.250 0.000 1.078 84 N HN 0.503 nan 8.380 nan 0.000 0.471 85 L N 2.484 123.726 121.223 0.031 0.000 2.456 85 L HA 0.050 4.390 4.340 0.000 0.000 0.224 85 L C 1.848 178.724 176.870 0.010 0.000 1.148 85 L CA 0.636 55.481 54.840 0.008 0.000 0.825 85 L CB -0.166 41.867 42.059 -0.044 0.000 0.937 85 L HN 0.748 nan 8.230 nan 0.000 0.450 86 G N -0.851 107.995 108.800 0.076 0.000 3.126 86 G HA2 0.003 3.963 3.960 0.000 0.000 0.224 86 G HA3 0.003 3.963 3.960 0.000 0.000 0.224 86 G C 0.763 175.799 174.900 0.226 0.000 1.142 86 G CA 0.266 45.428 45.100 0.103 0.000 0.759 86 G HN 0.374 nan 8.290 nan 0.000 0.550 87 S N -0.340 115.464 115.700 0.172 0.000 2.596 87 S HA 0.244 4.714 4.470 0.000 0.000 0.260 87 S C 1.432 176.172 174.600 0.234 0.000 1.336 87 S CA -0.388 57.914 58.200 0.171 0.000 0.993 87 S CB 1.297 64.576 63.200 0.131 0.000 0.923 87 S HN 0.285 nan 8.310 nan 0.000 0.567 88 R N 1.341 121.894 120.500 0.089 0.000 2.081 88 R HA -0.104 4.236 4.340 0.000 0.000 0.235 88 R C 2.433 178.722 176.300 -0.018 0.000 1.131 88 R CA 1.764 57.857 56.100 -0.013 0.000 0.960 88 R CB -0.509 29.702 30.300 -0.150 0.000 0.856 88 R HN 0.894 nan 8.270 nan 0.000 0.436 89 K N 0.690 121.081 120.400 -0.014 0.000 2.097 89 K HA -0.023 4.297 4.320 0.000 0.000 0.206 89 K C 2.151 178.702 176.600 -0.083 0.000 1.049 89 K CA 1.499 57.751 56.287 -0.058 0.000 0.933 89 K CB -0.248 32.230 32.500 -0.037 0.000 0.717 89 K HN 0.077 nan 8.250 nan 0.000 0.442 90 A N 1.865 124.686 122.820 0.003 0.000 1.858 90 A HA -0.188 4.132 4.320 0.000 0.000 0.216 90 A C 1.861 179.414 177.584 -0.052 0.000 1.190 90 A CA 1.813 53.856 52.037 0.009 0.000 0.617 90 A CB -1.063 18.002 19.000 0.109 0.000 0.827 90 A HN 0.527 nan 8.150 nan 0.000 0.443 91 H N -0.447 118.601 119.070 -0.037 0.000 2.319 91 H HA -0.152 4.404 4.556 0.000 0.000 0.299 91 H C 2.367 177.640 175.328 -0.090 0.000 1.092 91 H CA 2.183 58.198 56.048 -0.055 0.000 1.302 91 H CB -0.125 29.595 29.762 -0.071 0.000 1.373 91 H HN 0.634 nan 8.280 nan 0.000 0.497 92 Q N -0.149 119.650 119.800 -0.002 0.000 2.084 92 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 92 Q C 2.337 178.280 176.000 -0.095 0.000 0.978 92 Q CA 1.376 57.135 55.803 -0.073 0.000 0.844 92 Q CB -0.008 28.659 28.738 -0.119 0.000 0.898 92 Q HN 0.510 nan 8.270 nan 0.000 0.426 93 I N 0.944 121.423 120.570 -0.151 0.000 2.286 93 I HA -0.259 3.911 4.170 0.000 0.000 0.248 93 I C 1.948 177.999 176.117 -0.110 0.000 1.115 93 I CA 1.192 62.372 61.300 -0.200 0.000 1.392 93 I CB -0.217 37.504 38.000 -0.466 0.000 1.065 93 I HN 0.243 nan 8.210 nan 0.000 0.418 94 E N 0.449 120.607 120.200 -0.070 0.000 2.204 94 E HA -0.237 4.113 4.350 0.000 0.000 0.195 94 E C 1.805 178.385 176.600 -0.034 0.000 0.990 94 E CA 1.004 57.385 56.400 -0.032 0.000 0.821 94 E CB -0.199 29.479 29.700 -0.035 0.000 0.750 94 E HN 0.489 nan 8.360 nan 0.000 0.477 95 N N 0.562 119.237 118.700 -0.041 0.000 2.405 95 N HA -0.083 4.657 4.740 0.000 0.000 0.175 95 N C -0.152 175.330 175.510 -0.045 0.000 1.051 95 N CA 0.453 53.479 53.050 -0.041 0.000 0.899 95 N CB 0.485 38.943 38.487 -0.047 0.000 1.000 95 N HN -0.030 nan 8.380 nan 0.000 0.451 96 N N 0.378 119.046 118.700 -0.054 0.000 2.629 96 N HA 0.206 4.946 4.740 0.000 0.000 0.277 96 N C -2.504 172.966 175.510 -0.066 0.000 1.188 96 N CA -1.304 51.715 53.050 -0.052 0.000 0.835 96 N CB 1.854 40.312 38.487 -0.048 0.000 1.420 96 N HN -0.050 nan 8.380 nan 0.000 0.542 97 P HA 0.033 nan 4.420 nan 0.000 0.245 97 P C -0.320 176.943 177.300 -0.062 0.000 1.212 97 P CA 0.231 63.290 63.100 -0.068 0.000 0.774 97 P CB 0.348 32.025 31.700 -0.039 0.000 0.999 98 R N 0.923 121.392 120.500 -0.052 0.000 2.316 98 R HA 0.346 4.686 4.340 0.000 0.000 0.314 98 R C 0.402 176.669 176.300 -0.056 0.000 1.069 98 R CA -0.201 55.873 56.100 -0.043 0.000 0.959 98 R CB 0.752 31.032 30.300 -0.033 0.000 0.987 98 R HN 0.032 nan 8.270 nan 0.000 0.446 99 V N -1.116 118.765 119.914 -0.055 0.000 3.130 99 V HA 0.743 4.863 4.120 0.000 0.000 0.310 99 V C -0.666 175.385 176.094 -0.072 0.000 1.158 99 V CA -0.849 61.408 62.300 -0.071 0.000 1.029 99 V CB 2.269 34.043 31.823 -0.082 0.000 1.057 99 V HN 0.642 nan 8.190 nan 0.000 0.436 100 S N 1.531 117.173 115.700 -0.097 0.000 2.526 100 S HA 0.855 5.325 4.470 0.000 0.000 0.293 100 S C -1.135 173.365 174.600 -0.166 0.000 1.092 100 S CA -0.702 57.433 58.200 -0.109 0.000 0.980 100 S CB 1.179 64.321 63.200 -0.098 0.000 1.048 100 S HN 0.858 nan 8.310 nan 0.000 0.483 101 L N 4.111 125.219 121.223 -0.192 0.000 2.386 101 L HA 0.729 5.069 4.340 0.000 0.000 0.271 101 L C -0.989 175.690 176.870 -0.318 0.000 0.993 101 L CA -0.815 53.841 54.840 -0.306 0.000 0.819 101 L CB 1.934 43.796 42.059 -0.329 0.000 1.294 101 L HN 0.637 nan 8.230 nan 0.000 0.414 102 L N 2.271 123.244 121.223 -0.417 0.000 2.438 102 L HA 0.556 4.896 4.340 0.000 0.000 0.270 102 L C -1.528 175.064 176.870 -0.464 0.000 0.972 102 L CA -0.211 54.431 54.840 -0.330 0.000 0.831 102 L CB 1.864 43.790 42.059 -0.221 0.000 1.273 102 L HN 0.333 nan 8.230 nan 0.000 0.405 103 F N 6.246 125.957 119.950 -0.398 0.000 2.390 103 F HA 0.392 4.919 4.527 0.000 0.000 0.361 103 F C -1.661 173.837 175.800 -0.504 0.000 1.124 103 F CA -1.845 55.776 58.000 -0.632 0.000 1.149 103 F CB 0.909 39.130 39.000 -1.298 0.000 1.160 103 F HN 0.318 nan 8.300 nan 0.000 0.501 104 P HA -0.008 nan 4.420 nan 0.000 0.231 104 P C -0.382 177.139 177.300 0.369 0.000 1.811 104 P CA -0.137 63.062 63.100 0.165 0.000 1.051 104 P CB -0.087 31.714 31.700 0.169 0.000 1.951 105 W N 1.293 122.703 121.300 0.183 0.000 3.213 105 W HA 0.128 4.788 4.660 0.000 0.000 0.430 105 W C 1.447 177.965 176.519 -0.001 0.000 0.975 105 W CA -0.381 56.993 57.345 0.048 0.000 2.015 105 W CB -1.752 27.759 29.460 0.084 0.000 1.047 105 W HN 0.568 nan 8.180 nan 0.000 0.797 106 H N -2.269 116.915 119.070 0.190 0.000 2.491 106 H HA -0.118 4.438 4.556 0.000 0.000 0.290 106 H C 2.049 177.433 175.328 0.093 0.000 1.050 106 H CA 1.824 57.937 56.048 0.108 0.000 1.309 106 H CB -0.729 29.033 29.762 -0.001 0.000 1.392 106 H HN -0.027 nan 8.280 nan 0.000 0.554 107 T N -0.779 113.617 114.554 -0.264 0.000 3.007 107 T HA -0.048 4.302 4.350 0.000 0.000 0.270 107 T C 1.434 176.096 174.700 -0.064 0.000 1.107 107 T CA 0.796 62.812 62.100 -0.140 0.000 1.118 107 T CB -0.213 68.551 68.868 -0.173 0.000 0.889 107 T HN 0.448 nan 8.240 nan 0.000 0.506 108 L N 0.594 121.789 121.223 -0.047 0.000 2.818 108 L HA 0.349 4.689 4.340 0.000 0.000 0.243 108 L C 0.243 177.104 176.870 -0.016 0.000 1.185 108 L CA -0.161 54.633 54.840 -0.077 0.000 0.988 108 L CB -0.453 41.499 42.059 -0.177 0.000 1.292 108 L HN 0.296 nan 8.230 nan 0.000 0.519 109 E N 0.436 120.701 120.200 0.109 0.000 2.440 109 E HA -0.231 4.119 4.350 0.000 0.000 0.246 109 E C 0.014 176.847 176.600 0.388 0.000 1.165 109 E CA 0.480 57.034 56.400 0.257 0.000 0.726 109 E CB -1.051 28.713 29.700 0.107 0.000 1.271 109 E HN 0.549 nan 8.360 nan 0.000 0.397 110 R N -0.272 120.465 120.500 0.395 0.000 2.808 110 R HA 0.556 4.896 4.340 0.000 0.000 0.272 110 R C -0.589 176.047 176.300 0.561 0.000 0.995 110 R CA -0.648 55.743 56.100 0.486 0.000 0.917 110 R CB 1.791 32.124 30.300 0.055 0.000 1.217 110 R HN 0.017 nan 8.270 nan 0.000 0.471 111 Q N 0.596 120.788 119.800 0.652 0.000 2.340 111 Q HA 0.540 4.880 4.340 0.000 0.000 0.276 111 Q C -1.359 174.857 176.000 0.360 0.000 1.048 111 Q CA -0.812 55.193 55.803 0.337 0.000 0.832 111 Q CB 3.177 31.946 28.738 0.052 0.000 1.373 111 Q HN 0.230 nan 8.270 nan 0.000 0.409 115 I N 2.985 123.541 120.570 -0.022 0.000 2.404 115 I HA 0.943 5.113 4.170 0.000 0.000 0.293 115 I C 0.648 176.770 176.117 0.008 0.000 0.992 115 I CA 0.296 61.590 61.300 -0.010 0.000 1.149 115 I CB 1.401 39.407 38.000 0.011 0.000 1.315 115 I HN 0.933 nan 8.210 nan 0.000 0.446 116 G N 6.116 114.913 108.800 -0.005 0.000 2.430 116 G HA2 0.385 4.345 3.960 0.000 0.000 0.300 116 G HA3 0.385 4.345 3.960 0.000 0.000 0.300 116 G C -1.515 173.381 174.900 -0.007 0.000 1.330 116 G CA -0.652 44.452 45.100 0.005 0.000 0.813 116 G HN 0.297 nan 8.290 nan 0.000 0.487 117 K N 0.043 120.442 120.400 -0.002 0.000 2.182 117 K HA 0.737 5.057 4.320 0.000 0.000 0.262 117 K C -0.239 176.361 176.600 0.001 0.000 0.957 117 K CA -0.546 55.736 56.287 -0.009 0.000 0.842 117 K CB 2.178 34.673 32.500 -0.008 0.000 1.099 117 K HN 0.799 nan 8.250 nan 0.000 0.438 118 A N 2.602 125.414 122.820 -0.014 0.000 2.290 118 A HA 0.362 4.682 4.320 0.000 0.000 0.310 118 A C -0.163 177.465 177.584 0.074 0.000 1.202 118 A CA -0.485 51.558 52.037 0.010 0.000 0.837 118 A CB 0.307 19.238 19.000 -0.116 0.000 1.139 118 A HN 0.799 nan 8.150 nan 0.000 0.509 119 E N 2.859 123.132 120.200 0.122 0.000 2.288 119 E HA 0.508 4.858 4.350 0.000 0.000 0.268 119 E C -0.818 175.825 176.600 0.071 0.000 0.885 119 E CA -1.088 55.370 56.400 0.097 0.000 0.767 119 E CB 1.263 30.973 29.700 0.017 0.000 1.220 119 E HN 0.491 nan 8.360 nan 0.000 0.427 120 R N 2.143 122.617 120.500 -0.043 0.000 2.590 120 R HA 0.255 4.595 4.340 0.000 0.000 0.274 120 R C 0.123 176.246 176.300 -0.296 0.000 1.061 120 R CA -0.150 55.735 56.100 -0.357 0.000 1.081 120 R CB 0.257 30.367 30.300 -0.318 0.000 0.984 120 R HN 0.554 nan 8.270 nan 0.000 0.448 121 L N 1.219 122.201 121.223 -0.401 0.000 2.439 121 L HA 0.175 4.515 4.340 0.000 0.000 0.261 121 L C 1.203 177.956 176.870 -0.196 0.000 1.153 121 L CA -0.346 54.336 54.840 -0.264 0.000 0.808 121 L CB 0.962 42.846 42.059 -0.291 0.000 1.126 121 L HN 0.714 nan 8.230 nan 0.000 0.460 122 S N -0.430 115.199 115.700 -0.118 0.000 2.624 122 S HA 0.119 4.589 4.470 0.000 0.000 0.263 122 S C 0.979 175.538 174.600 -0.068 0.000 1.287 122 S CA -0.423 57.725 58.200 -0.087 0.000 0.990 122 S CB 1.269 64.436 63.200 -0.055 0.000 0.950 122 S HN 0.630 nan 8.310 nan 0.000 0.561 123 T N 1.099 115.618 114.554 -0.059 0.000 2.746 123 T HA -0.095 4.255 4.350 0.000 0.000 0.267 123 T C 1.662 176.356 174.700 -0.010 0.000 1.039 123 T CA 1.373 63.447 62.100 -0.045 0.000 1.142 123 T CB -0.562 68.278 68.868 -0.045 0.000 0.866 123 T HN 0.442 nan 8.240 nan 0.000 0.444 124 L N 1.438 122.659 121.223 -0.004 0.000 2.012 124 L HA -0.118 4.222 4.340 0.000 0.000 0.210 124 L C 2.370 179.264 176.870 0.039 0.000 1.073 124 L CA 1.810 56.659 54.840 0.016 0.000 0.748 124 L CB -0.683 41.380 42.059 0.007 0.000 0.891 124 L HN 0.338 nan 8.230 nan 0.000 0.431 125 E N -1.197 119.025 120.200 0.037 0.000 2.077 125 E HA -0.133 4.217 4.350 0.000 0.000 0.193 125 E C 1.083 177.786 176.600 0.172 0.000 0.989 125 E CA 0.769 57.216 56.400 0.079 0.000 0.800 125 E CB -0.288 29.437 29.700 0.041 0.000 0.746 125 E HN 0.289 nan 8.360 nan 0.000 0.452 129 Y N 0.888 121.181 120.300 -0.013 0.000 2.263 129 Y HA -0.016 4.534 4.550 0.000 0.000 0.292 129 Y C 1.759 177.574 175.900 -0.141 0.000 1.130 129 Y CA 1.868 59.898 58.100 -0.117 0.000 1.179 129 Y CB -0.031 38.206 38.460 -0.372 0.000 0.998 129 Y HN 0.237 nan 8.280 nan 0.000 0.532 130 F N 0.499 120.326 119.950 -0.205 0.000 2.095 130 F HA -0.264 4.263 4.527 0.000 0.000 0.298 130 F C 2.232 177.778 175.800 -0.424 0.000 1.104 130 F CA 2.077 59.856 58.000 -0.368 0.000 1.232 130 F CB -0.669 38.086 39.000 -0.409 0.000 0.987 130 F HN 0.124 nan 8.300 nan 0.000 0.475 131 H N -0.580 118.357 119.070 -0.221 0.000 2.563 131 H HA 0.045 4.601 4.556 0.000 0.000 0.272 131 H C 2.265 177.393 175.328 -0.334 0.000 1.005 131 H CA 0.947 56.828 56.048 -0.279 0.000 1.171 131 H CB -0.642 29.074 29.762 -0.078 0.000 1.351 131 H HN 0.359 nan 8.280 nan 0.000 0.602 132 S N 0.023 115.516 115.700 -0.344 0.000 2.556 132 S HA 0.091 4.561 4.470 0.000 0.000 0.216 132 S C 0.875 175.231 174.600 -0.407 0.000 0.970 132 S CA -0.581 57.418 58.200 -0.335 0.000 0.912 132 S CB 0.517 63.506 63.200 -0.353 0.000 0.790 132 S HN 0.198 nan 8.310 nan 0.000 0.504 133 R N 1.521 121.697 120.500 -0.540 0.000 2.528 133 R HA 0.467 4.807 4.340 0.000 0.000 0.271 133 R C -2.988 173.134 176.300 -0.297 0.000 1.056 133 R CA -2.237 53.601 56.100 -0.436 0.000 1.117 133 R CB -0.657 29.323 30.300 -0.534 0.000 1.085 133 R HN 0.111 nan 8.270 nan 0.000 0.530 134 P HA 0.006 nan 4.420 nan 0.000 0.265 134 P C -0.183 177.052 177.300 -0.108 0.000 1.193 134 P CA -0.055 62.984 63.100 -0.100 0.000 0.765 134 P CB 0.583 32.261 31.700 -0.037 0.000 0.823 135 R N 2.187 122.644 120.500 -0.071 0.000 2.103 135 R HA -0.177 4.163 4.340 0.000 0.000 0.242 135 R C 1.412 177.736 176.300 0.042 0.000 1.142 135 R CA 1.742 57.818 56.100 -0.040 0.000 0.960 135 R CB -1.461 28.833 30.300 -0.010 0.000 0.858 135 R HN 0.457 nan 8.270 nan 0.000 0.439 136 D N 0.121 120.583 120.400 0.104 0.000 2.182 136 D HA -0.088 4.552 4.640 0.000 0.000 0.201 136 D C 1.668 178.129 176.300 0.268 0.000 0.986 136 D CA 1.350 55.507 54.000 0.261 0.000 0.847 136 D CB -0.145 40.813 40.800 0.264 0.000 0.942 136 D HN 0.181 nan 8.370 nan 0.000 0.467 137 S N 0.284 116.049 115.700 0.109 0.000 2.395 137 S HA -0.092 4.378 4.470 0.000 0.000 0.225 137 S C 1.911 176.524 174.600 0.021 0.000 1.027 137 S CA 0.566 58.809 58.200 0.072 0.000 0.965 137 S CB 0.018 63.214 63.200 -0.008 0.000 0.812 137 S HN 0.345 nan 8.310 nan 0.000 0.482 138 Q N 0.595 120.339 119.800 -0.093 0.000 2.084 138 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 138 Q C 2.072 178.269 176.000 0.328 0.000 0.978 138 Q CA 1.188 56.937 55.803 -0.090 0.000 0.844 138 Q CB -0.321 28.243 28.738 -0.290 0.000 0.898 138 Q HN 0.513 nan 8.270 nan 0.000 0.426 139 I N 0.313 121.068 120.570 0.308 0.000 2.252 139 I HA -0.184 3.986 4.170 0.000 0.000 0.245 139 I C 2.354 178.737 176.117 0.444 0.000 1.102 139 I CA 1.097 62.629 61.300 0.387 0.000 1.385 139 I CB -0.676 37.336 38.000 0.019 0.000 1.064 139 I HN 0.289 nan 8.210 nan 0.000 0.414 140 G N 0.717 109.791 108.800 0.457 0.000 2.442 140 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 140 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 140 G C 1.881 177.003 174.900 0.370 0.000 1.141 140 G CA 0.883 46.261 45.100 0.463 0.000 0.763 140 G HN 0.494 nan 8.290 nan 0.000 0.554 141 A N 0.154 123.137 122.820 0.271 0.000 1.917 141 A HA -0.123 4.197 4.320 0.000 0.000 0.219 141 A C 2.191 179.957 177.584 0.303 0.000 1.182 141 A CA 1.604 53.734 52.037 0.155 0.000 0.633 141 A CB -0.746 18.079 19.000 -0.291 0.000 0.819 141 A HN 0.539 nan 8.150 nan 0.000 0.448 142 W N -0.414 121.059 121.300 0.289 0.000 2.402 142 W HA -0.096 4.564 4.660 -0.000 0.000 0.286 142 W C 2.286 179.041 176.519 0.393 0.000 1.221 142 W CA 1.341 58.927 57.345 0.403 0.000 1.257 142 W CB -0.306 29.367 29.460 0.354 0.000 1.120 142 W HN 0.145 nan 8.180 nan 0.000 0.551 143 V N -0.600 119.631 119.914 0.529 0.000 2.295 143 V HA -0.197 3.923 4.120 0.000 0.000 0.246 143 V C 1.250 177.499 176.094 0.259 0.000 1.049 143 V CA 1.504 64.022 62.300 0.364 0.000 1.024 143 V CB -1.010 31.031 31.823 0.362 0.000 0.648 143 V HN -0.014 nan 8.190 nan 0.000 0.447 144 S N 0.002 115.855 115.700 0.255 0.000 2.452 144 S HA 0.224 4.694 4.470 0.000 0.000 0.284 144 S C 0.219 174.876 174.600 0.096 0.000 1.171 144 S CA -0.526 57.777 58.200 0.171 0.000 1.064 144 S CB 0.354 63.666 63.200 0.188 0.000 0.967 144 S HN 0.421 nan 8.310 nan 0.000 0.484 145 K N 4.710 125.123 120.400 0.022 0.000 2.502 145 K HA 0.109 4.429 4.320 0.000 0.000 0.244 145 K C 0.408 177.020 176.600 0.020 0.000 1.249 145 K CA -0.211 56.044 56.287 -0.053 0.000 1.193 145 K CB -0.147 32.312 32.500 -0.069 0.000 1.674 145 K HN 0.735 nan 8.250 nan 0.000 0.302 146 Q N 1.125 120.970 119.800 0.075 0.000 2.757 146 Q HA -0.219 4.121 4.340 0.000 0.000 0.366 146 Q C -0.318 175.725 176.000 0.072 0.000 1.083 146 Q CA 1.455 57.318 55.803 0.101 0.000 1.146 146 Q CB 0.178 29.007 28.738 0.151 0.000 1.060 146 Q HN 0.827 nan 8.270 nan 0.000 0.416 147 S N 0.283 116.019 115.700 0.059 0.000 2.261 147 S HA -0.230 4.240 4.470 0.000 0.000 0.247 147 S C 0.175 174.782 174.600 0.011 0.000 1.195 147 S CA 1.125 59.345 58.200 0.034 0.000 1.464 147 S CB -1.563 61.652 63.200 0.025 0.000 1.835 147 S HN 0.993 nan 8.310 nan 0.000 0.598 148 S N 1.797 117.503 115.700 0.010 0.000 2.592 148 S HA 0.604 5.074 4.470 0.000 0.000 0.271 148 S C -0.003 174.601 174.600 0.005 0.000 1.326 148 S CA -0.702 57.495 58.200 -0.005 0.000 1.024 148 S CB 0.750 63.945 63.200 -0.008 0.000 0.921 148 S HN 0.423 nan 8.310 nan 0.000 0.527 149 R N 1.178 121.678 120.500 0.000 0.000 2.442 149 R HA 0.484 4.824 4.340 0.000 0.000 0.291 149 R C -0.012 176.295 176.300 0.010 0.000 1.069 149 R CA -0.113 55.992 56.100 0.007 0.000 1.022 149 R CB 0.158 30.460 30.300 0.004 0.000 0.976 149 R HN 0.775 nan 8.270 nan 0.000 0.443 150 I N -1.454 119.126 120.570 0.016 0.000 2.689 150 I HA 0.344 4.514 4.170 0.000 0.000 0.299 150 I C 0.316 176.444 176.117 0.018 0.000 1.059 150 I CA -0.777 60.534 61.300 0.019 0.000 1.055 150 I CB 2.585 40.601 38.000 0.026 0.000 1.243 150 I HN 0.363 nan 8.210 nan 0.000 0.425 151 S N 2.966 118.676 115.700 0.017 0.000 2.489 151 S HA 0.378 4.848 4.470 0.000 0.000 0.228 151 S C 0.605 175.215 174.600 0.016 0.000 0.995 151 S CA 0.778 58.987 58.200 0.015 0.000 0.934 151 S CB -0.194 63.014 63.200 0.013 0.000 0.771 151 S HN 0.879 nan 8.310 nan 0.000 0.522 152 A N 0.019 122.850 122.820 0.020 0.000 2.608 152 A HA 0.598 4.918 4.320 0.000 0.000 0.292 152 A C 0.499 178.098 177.584 0.025 0.000 1.066 152 A CA -0.706 51.343 52.037 0.020 0.000 0.676 152 A CB 0.641 19.652 19.000 0.018 0.000 1.277 152 A HN 0.052 nan 8.150 nan 0.000 0.413 153 R N 0.607 121.120 120.500 0.023 0.000 2.120 153 R HA -0.100 4.240 4.340 0.000 0.000 0.234 153 R C 1.836 178.154 176.300 0.030 0.000 1.123 153 R CA 2.238 58.353 56.100 0.026 0.000 0.975 153 R CB -0.440 29.871 30.300 0.019 0.000 0.866 153 R HN 0.991 nan 8.270 nan 0.000 0.446 154 G N 1.290 110.106 108.800 0.027 0.000 2.485 154 G HA2 -0.249 3.711 3.960 0.000 0.000 0.221 154 G HA3 -0.249 3.711 3.960 0.000 0.000 0.221 154 G C 1.413 176.338 174.900 0.041 0.000 1.115 154 G CA 0.921 46.039 45.100 0.030 0.000 0.751 154 G HN 0.308 nan 8.290 nan 0.000 0.567 155 I N 0.222 120.817 120.570 0.041 0.000 2.208 155 I HA -0.175 3.995 4.170 0.000 0.000 0.245 155 I C 2.671 178.829 176.117 0.069 0.000 1.097 155 I CA 0.795 62.124 61.300 0.048 0.000 1.363 155 I CB -0.214 37.811 38.000 0.042 0.000 1.051 155 I HN 0.156 nan 8.210 nan 0.000 0.413 156 L N 0.188 121.455 121.223 0.074 0.000 2.056 156 L HA -0.175 4.165 4.340 0.000 0.000 0.207 156 L C 2.502 179.449 176.870 0.128 0.000 1.078 156 L CA 1.424 56.326 54.840 0.103 0.000 0.749 156 L CB -0.636 41.473 42.059 0.084 0.000 0.901 156 L HN 0.251 nan 8.230 nan 0.000 0.433 157 E N -0.093 120.160 120.200 0.088 0.000 2.106 157 E HA -0.135 4.215 4.350 0.000 0.000 0.192 157 E C 2.295 178.976 176.600 0.135 0.000 0.984 157 E CA 1.399 57.856 56.400 0.095 0.000 0.806 157 E CB -0.062 29.663 29.700 0.042 0.000 0.750 157 E HN 0.419 nan 8.360 nan 0.000 0.458 158 S N 1.277 117.034 115.700 0.095 0.000 2.345 158 S HA -0.119 4.351 4.470 0.000 0.000 0.220 158 S C 1.816 176.463 174.600 0.079 0.000 1.031 158 S CA 0.694 58.938 58.200 0.074 0.000 0.996 158 S CB -0.120 63.108 63.200 0.046 0.000 0.882 158 S HN 0.075 nan 8.310 nan 0.000 0.445 159 K N 0.952 121.406 120.400 0.090 0.000 2.044 159 K HA -0.077 4.243 4.320 0.000 0.000 0.210 159 K C 1.794 178.440 176.600 0.076 0.000 1.049 159 K CA 1.303 57.635 56.287 0.075 0.000 0.927 159 K CB -0.752 31.814 32.500 0.111 0.000 0.713 159 K HN 0.400 nan 8.250 nan 0.000 0.443 160 F N 1.886 121.853 119.950 0.029 0.000 2.043 160 F HA -0.279 4.248 4.527 0.000 0.000 0.297 160 F C 2.180 177.972 175.800 -0.014 0.000 1.118 160 F CA 1.667 59.686 58.000 0.032 0.000 1.202 160 F CB -0.522 38.508 39.000 0.051 0.000 0.965 160 F HN -0.054 nan 8.300 nan 0.000 0.482 161 L N 0.116 121.440 121.223 0.168 0.000 1.990 161 L HA -0.287 4.053 4.340 0.000 0.000 0.213 161 L C 2.551 179.351 176.870 -0.116 0.000 1.072 161 L CA 2.109 56.973 54.840 0.040 0.000 0.755 161 L CB -1.054 41.059 42.059 0.090 0.000 0.889 161 L HN 0.295 nan 8.230 nan 0.000 0.432 162 E N 0.455 120.595 120.200 -0.100 0.000 2.070 162 E HA -0.250 4.100 4.350 0.000 0.000 0.197 162 E C 2.311 178.732 176.600 -0.297 0.000 1.004 162 E CA 1.385 57.693 56.400 -0.153 0.000 0.805 162 E CB -0.049 29.586 29.700 -0.108 0.000 0.744 162 E HN 0.463 nan 8.360 nan 0.000 0.451 163 L N 0.176 121.158 121.223 -0.402 0.000 2.131 163 L HA -0.092 4.248 4.340 0.000 0.000 0.206 163 L C 2.704 179.110 176.870 -0.773 0.000 1.087 163 L CA 0.852 55.245 54.840 -0.746 0.000 0.767 163 L CB -0.349 41.269 42.059 -0.734 0.000 0.917 163 L HN 0.110 nan 8.230 nan 0.000 0.441 164 K N 0.798 120.869 120.400 -0.549 0.000 2.044 164 K HA -0.281 4.039 4.320 0.000 0.000 0.210 164 K C 2.138 178.587 176.600 -0.251 0.000 1.049 164 K CA 2.284 58.336 56.287 -0.392 0.000 0.927 164 K CB 0.059 32.332 32.500 -0.379 0.000 0.713 164 K HN 0.415 nan 8.250 nan 0.000 0.443 165 Q N 0.066 119.722 119.800 -0.241 0.000 2.269 165 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 165 Q C 1.823 177.709 176.000 -0.191 0.000 0.946 165 Q CA 1.189 56.894 55.803 -0.163 0.000 0.877 165 Q CB -0.095 28.570 28.738 -0.121 0.000 0.963 165 Q HN 0.182 nan 8.270 nan 0.000 0.472 166 K N 0.630 120.831 120.400 -0.332 0.000 2.026 166 K HA -0.119 4.201 4.320 0.000 0.000 0.208 166 K C 1.629 178.096 176.600 -0.222 0.000 1.048 166 K CA 1.553 57.635 56.287 -0.343 0.000 0.929 166 K CB -0.230 31.940 32.500 -0.551 0.000 0.713 166 K HN 0.328 nan 8.250 nan 0.000 0.439 167 F N 0.375 120.219 119.950 -0.177 0.000 2.146 167 F HA -0.185 4.342 4.527 0.000 0.000 0.298 167 F C 1.948 177.682 175.800 -0.110 0.000 1.096 167 F CA 0.922 58.826 58.000 -0.159 0.000 1.275 167 F CB 0.074 38.969 39.000 -0.176 0.000 1.008 167 F HN 0.312 nan 8.300 nan 0.000 0.480 168 Q N 0.255 120.099 119.800 0.073 0.000 2.311 168 Q HA -0.373 3.967 4.340 0.000 0.000 0.178 168 Q C 0.572 176.598 176.000 0.044 0.000 0.596 168 Q CA 1.553 57.370 55.803 0.024 0.000 1.377 168 Q CB -1.351 27.395 28.738 0.012 0.000 1.372 168 Q HN 0.659 nan 8.270 nan 0.000 0.896 169 Q N -3.265 116.600 119.800 0.109 0.000 2.342 169 Q HA -0.225 4.115 4.340 0.000 0.000 0.196 169 Q C 0.996 176.989 176.000 -0.010 0.000 0.629 169 Q CA 1.890 57.728 55.803 0.060 0.000 1.365 169 Q CB -1.906 26.849 28.738 0.029 0.000 1.406 169 Q HN 0.753 nan 8.270 nan 0.000 0.840 170 G N 0.956 109.752 108.800 -0.006 0.000 2.745 170 G HA2 -0.324 3.636 3.960 0.000 0.000 0.225 170 G HA3 -0.324 3.636 3.960 0.000 0.000 0.225 170 G C 0.924 175.779 174.900 -0.074 0.000 1.108 170 G CA 1.819 46.897 45.100 -0.036 0.000 0.749 170 G HN 0.579 nan 8.290 nan 0.000 0.625 171 E N -2.640 117.495 120.200 -0.108 0.000 2.228 171 E HA 0.078 4.428 4.350 0.000 0.000 0.170 171 E C 0.244 176.753 176.600 -0.152 0.000 0.895 171 E CA 0.441 56.751 56.400 -0.151 0.000 1.342 171 E CB 0.233 29.836 29.700 -0.162 0.000 2.091 171 E HN 0.651 nan 8.360 nan 0.000 0.754 172 V N 2.600 122.359 119.914 -0.258 0.000 4.511 172 V HA -0.152 3.969 4.120 0.000 0.000 0.437 172 V C -2.774 173.270 176.094 -0.082 0.000 0.684 172 V CA 0.589 62.612 62.300 -0.461 0.000 1.739 172 V CB -0.247 31.460 31.823 -0.193 0.000 2.089 172 V HN 0.144 nan 8.190 nan 0.000 0.487 173 P HA 0.276 nan 4.420 nan 0.000 0.269 173 P C -0.349 177.068 177.300 0.196 0.000 1.215 173 P CA -0.396 62.776 63.100 0.120 0.000 0.780 173 P CB 0.518 32.278 31.700 0.100 0.000 0.898 174 L N 5.160 126.306 121.223 -0.128 0.000 2.361 174 L HA 0.370 4.710 4.340 0.000 0.000 0.278 174 L C -2.365 174.057 176.870 -0.748 0.000 1.113 174 L CA -2.016 52.367 54.840 -0.762 0.000 0.849 174 L CB -0.347 41.368 42.059 -0.573 0.000 1.155 174 L HN 0.257 nan 8.230 nan 0.000 0.452 175 P HA 0.160 nan 4.420 nan 0.000 0.271 175 P C 0.371 177.023 177.300 -1.079 0.000 1.216 175 P CA -0.052 61.942 63.100 -1.844 0.000 0.776 175 P CB 0.738 30.874 31.700 -2.606 0.000 0.881 176 S N 1.924 117.148 115.700 -0.794 0.000 2.423 176 S HA -0.149 4.321 4.470 0.000 0.000 0.231 176 S C 1.204 175.647 174.600 -0.263 0.000 1.014 176 S CA 0.717 58.704 58.200 -0.356 0.000 0.965 176 S CB -1.168 61.962 63.200 -0.116 0.000 0.785 176 S HN 0.498 nan 8.310 nan 0.000 0.495 177 F N -1.803 118.059 119.950 -0.146 0.000 2.664 177 F HA 0.635 5.162 4.527 0.001 0.000 0.301 177 F C 0.137 175.918 175.800 -0.031 0.000 1.126 177 F CA -2.166 55.786 58.000 -0.080 0.000 1.373 177 F CB -0.800 38.176 39.000 -0.039 0.000 1.042 177 F HN 0.130 nan 8.300 nan 0.000 0.535 178 W N 1.284 122.353 121.300 -0.384 0.000 2.632 178 W HA 0.666 5.326 4.660 -0.000 0.000 0.328 178 W C 0.053 176.446 176.519 -0.210 0.000 1.044 178 W CA -0.593 56.592 57.345 -0.267 0.000 1.225 178 W CB 1.716 30.893 29.460 -0.471 0.000 1.396 178 W HN 0.233 nan 8.180 nan 0.000 0.499 179 G N 1.236 109.685 108.800 -0.585 0.000 2.664 179 G HA2 0.655 4.615 3.960 0.000 0.000 0.303 179 G HA3 0.655 4.615 3.960 0.000 0.000 0.303 179 G C -1.074 173.437 174.900 -0.650 0.000 1.243 179 G CA -0.095 44.714 45.100 -0.486 0.000 0.826 179 G HN 0.884 nan 8.290 nan 0.000 0.498 180 G N -1.752 106.583 108.800 -0.775 0.000 2.660 180 G HA2 0.670 4.630 3.960 0.000 0.000 0.290 180 G HA3 0.670 4.630 3.960 0.000 0.000 0.290 180 G C -2.111 172.050 174.900 -1.230 0.000 1.432 180 G CA -0.650 43.843 45.100 -1.012 0.000 0.807 180 G HN 0.536 nan 8.290 nan 0.000 0.485 181 F N -0.521 118.830 119.950 -0.997 0.000 2.576 181 F HA 0.707 5.234 4.527 0.000 0.000 0.313 181 F C 0.294 175.725 175.800 -0.615 0.000 1.078 181 F CA -0.880 56.663 58.000 -0.762 0.000 0.921 181 F CB 2.866 41.370 39.000 -0.826 0.000 1.232 181 F HN 0.425 nan 8.300 nan 0.000 0.459 182 R N 2.054 122.479 120.500 -0.125 0.000 2.393 182 R HA 0.729 5.069 4.340 0.000 0.000 0.315 182 R C -2.033 174.282 176.300 0.025 0.000 0.952 182 R CA -0.509 55.559 56.100 -0.054 0.000 0.842 182 R CB 1.511 31.787 30.300 -0.040 0.000 1.163 182 R HN 0.565 nan 8.270 nan 0.000 0.450 183 V N 4.509 124.460 119.914 0.063 0.000 2.383 183 V HA 0.196 4.317 4.120 0.000 0.000 0.275 183 V C 0.386 176.508 176.094 0.047 0.000 1.036 183 V CA -0.572 61.765 62.300 0.062 0.000 0.889 183 V CB 1.241 33.113 31.823 0.081 0.000 0.985 183 V HN 0.973 nan 8.190 nan 0.000 0.459 184 S N 5.981 121.704 115.700 0.037 0.000 2.593 184 S HA 0.524 4.994 4.470 0.000 0.000 0.269 184 S C -0.299 174.336 174.600 0.059 0.000 1.334 184 S CA -0.649 57.578 58.200 0.044 0.000 1.015 184 S CB 0.524 63.740 63.200 0.027 0.000 0.912 184 S HN 0.514 nan 8.310 nan 0.000 0.541 185 L N 2.020 123.305 121.223 0.104 0.000 2.315 185 L HA 0.383 4.724 4.340 0.000 0.000 0.278 185 L C 1.002 177.993 176.870 0.202 0.000 1.088 185 L CA -0.229 54.725 54.840 0.190 0.000 0.899 185 L CB -0.024 42.232 42.059 0.328 0.000 1.277 185 L HN 0.845 nan 8.230 nan 0.000 0.431 186 E N 1.582 121.859 120.200 0.129 0.000 2.166 186 E HA 0.091 4.441 4.350 0.000 0.000 0.192 186 E C -0.077 176.629 176.600 0.177 0.000 0.967 186 E CA 0.526 56.969 56.400 0.072 0.000 0.840 186 E CB 0.554 30.272 29.700 0.031 0.000 0.795 186 E HN 0.619 nan 8.360 nan 0.000 0.470 187 Q N 0.254 120.186 119.800 0.220 0.000 2.353 187 Q HA 0.508 4.848 4.340 0.000 0.000 0.275 187 Q C -1.307 174.789 176.000 0.160 0.000 1.029 187 Q CA -0.268 55.689 55.803 0.258 0.000 0.848 187 Q CB 2.905 31.732 28.738 0.149 0.000 1.390 187 Q HN 0.002 nan 8.270 nan 0.000 0.401 188 I N 1.317 121.973 120.570 0.143 0.000 2.534 188 I HA 0.350 4.520 4.170 0.000 0.000 0.288 188 I C -0.784 175.299 176.117 -0.057 0.000 1.077 188 I CA -0.512 60.728 61.300 -0.099 0.000 1.051 188 I CB 2.181 39.997 38.000 -0.307 0.000 1.234 188 I HN 0.570 nan 8.210 nan 0.000 0.425 189 E N 6.035 126.130 120.200 -0.175 0.000 2.183 189 E HA 0.541 4.891 4.350 0.000 0.000 0.271 189 E C -1.762 174.693 176.600 -0.241 0.000 0.919 189 E CA -0.590 55.795 56.400 -0.025 0.000 0.781 189 E CB 1.600 31.341 29.700 0.067 0.000 1.140 189 E HN 0.327 nan 8.360 nan 0.000 0.402 190 F N 3.613 123.692 119.950 0.216 0.000 2.458 190 F HA 0.422 4.949 4.527 0.000 0.000 0.336 190 F C -0.578 175.499 175.800 0.462 0.000 1.114 190 F CA -0.625 57.512 58.000 0.228 0.000 0.987 190 F CB 1.027 39.994 39.000 -0.055 0.000 1.130 190 F HN 0.455 nan 8.300 nan 0.000 0.458 191 W N 5.056 126.666 121.300 0.517 0.000 2.739 191 W HA 0.599 5.259 4.660 0.000 0.000 0.331 191 W C -1.508 175.286 176.519 0.458 0.000 1.049 191 W CA -0.627 56.958 57.345 0.399 0.000 1.234 191 W CB 1.456 31.047 29.460 0.218 0.000 1.404 191 W HN 0.489 nan 8.180 nan 0.000 0.477 192 Q N 4.375 124.085 119.800 -0.150 0.000 2.305 192 Q HA 0.479 4.819 4.340 0.000 0.000 0.271 192 Q C 0.228 175.697 176.000 -0.884 0.000 1.046 192 Q CA -0.818 54.824 55.803 -0.269 0.000 0.798 192 Q CB 1.763 30.533 28.738 0.053 0.000 1.286 192 Q HN 0.756 nan 8.270 nan 0.000 0.435 193 G N 1.457 109.753 108.800 -0.841 0.000 2.287 193 G HA2 0.338 4.298 3.960 0.000 0.000 0.235 193 G HA3 0.338 4.298 3.960 0.000 0.000 0.235 193 G C -0.049 174.734 174.900 -0.195 0.000 1.258 193 G CA 0.441 45.172 45.100 -0.616 0.000 0.884 193 G HN 0.613 nan 8.290 nan 0.000 0.518 194 G N 1.777 110.683 108.800 0.177 0.000 2.571 194 G HA2 0.588 4.548 3.960 0.000 0.000 0.304 194 G HA3 0.588 4.548 3.960 0.000 0.000 0.304 194 G C -0.195 174.729 174.900 0.041 0.000 1.314 194 G CA -0.601 44.535 45.100 0.060 0.000 0.975 194 G HN 0.775 nan 8.290 nan 0.000 0.485 195 E N 0.786 120.931 120.200 -0.091 0.000 2.409 195 E HA 0.065 4.415 4.350 0.000 0.000 0.257 195 E C 0.110 176.585 176.600 -0.209 0.000 1.150 195 E CA -0.230 56.035 56.400 -0.225 0.000 0.942 195 E CB 0.151 29.578 29.700 -0.455 0.000 0.979 195 E HN 0.670 nan 8.360 nan 0.000 0.447 196 H N 0.576 119.636 119.070 -0.015 0.000 3.179 196 H HA -0.226 4.330 4.556 0.000 0.000 0.250 196 H C 0.489 175.764 175.328 -0.088 0.000 1.142 196 H CA 1.264 57.290 56.048 -0.037 0.000 1.165 196 H CB -1.321 28.416 29.762 -0.041 0.000 1.253 196 H HN 0.745 nan 8.280 nan 0.000 0.325 197 R N -1.349 119.111 120.500 -0.065 0.000 3.892 197 R HA -0.121 4.219 4.340 0.000 0.000 0.441 197 R C -0.416 175.493 176.300 -0.652 0.000 1.052 197 R CA 1.088 57.001 56.100 -0.312 0.000 1.190 197 R CB -1.669 28.588 30.300 -0.071 0.000 1.808 197 R HN 0.455 nan 8.270 nan 0.000 0.538 198 L N 2.699 123.689 121.223 -0.389 0.000 2.397 198 L HA 0.312 4.652 4.340 0.000 0.000 0.263 198 L C 0.409 177.109 176.870 -0.285 0.000 1.136 198 L CA -0.647 54.029 54.840 -0.274 0.000 1.019 198 L CB 0.250 42.261 42.059 -0.081 0.000 1.352 198 L HN 0.110 nan 8.230 nan 0.000 0.420 199 H N 0.664 119.673 119.070 -0.101 0.000 2.546 199 H HA 0.287 4.843 4.556 0.000 0.000 0.365 199 H C -0.524 174.637 175.328 -0.279 0.000 1.220 199 H CA -0.615 55.249 56.048 -0.308 0.000 1.386 199 H CB 1.113 30.531 29.762 -0.575 0.000 1.510 199 H HN 0.335 nan 8.280 nan 0.000 0.591 200 D N 1.734 122.019 120.400 -0.191 0.000 2.249 200 D HA 0.290 4.930 4.640 0.000 0.000 0.246 200 D C 0.166 176.416 176.300 -0.083 0.000 1.114 200 D CA -0.226 53.713 54.000 -0.101 0.000 0.854 200 D CB 1.446 42.282 40.800 0.060 0.000 1.132 200 D HN 0.318 nan 8.370 nan 0.000 0.461 201 R N 2.056 122.477 120.500 -0.131 0.000 2.538 201 R HA 0.471 4.811 4.340 0.000 0.000 0.292 201 R C -1.068 175.112 176.300 -0.200 0.000 1.008 201 R CA -0.684 55.430 56.100 0.023 0.000 0.896 201 R CB 1.628 31.988 30.300 0.100 0.000 1.187 201 R HN 0.271 nan 8.270 nan 0.000 0.440 202 F N 2.607 122.693 119.950 0.225 0.000 2.547 202 F HA 0.397 4.924 4.527 0.000 0.000 0.316 202 F C -0.677 175.276 175.800 0.254 0.000 1.121 202 F CA -1.029 57.079 58.000 0.180 0.000 0.911 202 F CB 1.923 41.009 39.000 0.143 0.000 1.179 202 F HN 0.221 nan 8.300 nan 0.000 0.443 203 L N 5.030 126.451 121.223 0.330 0.000 2.298 203 L HA 0.516 4.856 4.340 0.000 0.000 0.284 203 L C -1.638 175.413 176.870 0.301 0.000 1.013 203 L CA -0.609 54.411 54.840 0.299 0.000 0.824 203 L CB 0.243 42.413 42.059 0.186 0.000 1.221 203 L HN 0.404 nan 8.230 nan 0.000 0.418 204 Y N 3.802 124.245 120.300 0.238 0.000 2.327 204 Y HA 0.550 5.100 4.550 0.000 0.000 0.336 204 Y C 0.218 176.366 175.900 0.413 0.000 1.035 204 Y CA 0.048 58.315 58.100 0.278 0.000 1.165 204 Y CB 1.221 39.724 38.460 0.071 0.000 1.181 204 Y HN 0.569 nan 8.280 nan 0.000 0.494 205 Q N 3.119 123.262 119.800 0.572 0.000 2.304 205 Q HA 0.379 4.719 4.340 0.000 0.000 0.270 205 Q C -0.742 175.392 176.000 0.223 0.000 1.035 205 Q CA -1.164 54.868 55.803 0.381 0.000 0.781 205 Q CB 1.192 30.050 28.738 0.199 0.000 1.261 205 Q HN 0.521 nan 8.270 nan 0.000 0.444 206 R N 2.211 122.673 120.500 -0.062 0.000 2.484 206 R HA -0.007 4.333 4.340 0.000 0.000 0.293 206 R C -0.525 175.638 176.300 -0.227 0.000 1.023 206 R CA 0.467 56.286 56.100 -0.467 0.000 1.037 206 R CB 0.594 30.592 30.300 -0.503 0.000 0.951 206 R HN 0.645 nan 8.270 nan 0.000 0.418 207 E N 2.764 122.820 120.200 -0.240 0.000 4.044 207 E HA 0.153 4.503 4.350 0.000 0.000 0.216 207 E C -1.164 175.357 176.600 -0.132 0.000 1.104 207 E CA -0.178 56.148 56.400 -0.124 0.000 1.383 207 E CB -0.199 29.465 29.700 -0.059 0.000 1.195 207 E HN 0.531 nan 8.360 nan 0.000 0.442 208 N N 2.193 120.796 118.700 -0.161 0.000 2.681 208 N HA -0.202 4.538 4.740 0.000 0.000 0.265 208 N C -0.124 175.298 175.510 -0.148 0.000 1.157 208 N CA 1.162 54.135 53.050 -0.129 0.000 0.674 208 N CB -1.039 37.401 38.487 -0.079 0.000 0.887 208 N HN 0.639 nan 8.380 nan 0.000 0.557 209 D N -2.303 117.970 120.400 -0.212 0.000 2.734 209 D HA -0.233 4.407 4.640 0.000 0.000 0.194 209 D C 0.237 176.375 176.300 -0.270 0.000 1.459 209 D CA 2.103 55.986 54.000 -0.196 0.000 1.925 209 D CB -1.107 39.639 40.800 -0.091 0.000 1.370 209 D HN 0.886 nan 8.370 nan 0.000 0.511 210 A N -0.769 121.919 122.820 -0.220 0.000 2.271 210 A HA 0.544 4.864 4.320 0.000 0.000 0.288 210 A C -0.838 176.593 177.584 -0.256 0.000 1.094 210 A CA 0.055 52.006 52.037 -0.144 0.000 0.828 210 A CB 0.413 19.399 19.000 -0.023 0.000 1.091 210 A HN 0.281 nan 8.150 nan 0.000 0.493 211 W N 0.760 122.107 121.300 0.079 0.000 2.417 211 W HA 0.516 5.176 4.660 0.000 0.000 0.315 211 W C 0.307 176.862 176.519 0.060 0.000 1.045 211 W CA -0.346 57.069 57.345 0.116 0.000 1.221 211 W CB 1.365 30.971 29.460 0.243 0.000 1.309 211 W HN 0.666 nan 8.180 nan 0.000 0.453 212 K N 4.352 124.909 120.400 0.260 0.000 2.201 212 K HA 0.562 4.882 4.320 0.000 0.000 0.278 212 K C -0.756 175.903 176.600 0.098 0.000 1.027 212 K CA -0.317 56.050 56.287 0.134 0.000 0.909 212 K CB 0.629 33.184 32.500 0.091 0.000 1.062 212 K HN 0.554 nan 8.250 nan 0.000 0.465 213 I N 3.737 124.300 120.570 -0.013 0.000 2.404 213 I HA 0.275 4.445 4.170 0.000 0.000 0.293 213 I C -0.600 175.536 176.117 0.032 0.000 0.992 213 I CA -0.716 60.516 61.300 -0.113 0.000 1.149 213 I CB 1.754 39.551 38.000 -0.339 0.000 1.315 213 I HN 0.593 nan 8.210 nan 0.000 0.446 214 D N 5.520 125.979 120.400 0.098 0.000 2.879 214 D HA 0.261 4.901 4.640 0.000 0.000 0.236 214 D C -0.831 175.511 176.300 0.071 0.000 1.171 214 D CA -0.637 53.421 54.000 0.096 0.000 0.868 214 D CB 2.960 43.794 40.800 0.057 0.000 1.598 214 D HN 0.429 nan 8.370 nan 0.000 0.497 215 R N 2.380 122.836 120.500 -0.072 0.000 2.441 215 R HA 0.487 4.827 4.340 0.000 0.000 0.284 215 R C -0.842 175.330 176.300 -0.214 0.000 1.070 215 R CA -0.336 55.487 56.100 -0.462 0.000 1.047 215 R CB 0.649 30.602 30.300 -0.578 0.000 1.016 215 R HN 0.379 nan 8.270 nan 0.000 0.477 216 L N 3.370 124.475 121.223 -0.196 0.000 2.329 216 L HA 0.508 4.848 4.340 0.000 0.000 0.279 216 L C 0.175 177.009 176.870 -0.059 0.000 1.014 216 L CA -1.200 53.600 54.840 -0.067 0.000 0.814 216 L CB 1.864 43.929 42.059 0.010 0.000 1.257 216 L HN 0.788 nan 8.230 nan 0.000 0.424 217 A N 4.501 127.305 122.820 -0.026 0.000 2.498 217 A HA 0.437 4.757 4.320 0.000 0.000 0.239 217 A C -1.978 175.628 177.584 0.037 0.000 1.068 217 A CA -0.678 51.351 52.037 -0.012 0.000 0.766 217 A CB -0.582 18.415 19.000 -0.004 0.000 1.003 217 A HN 0.533 nan 8.150 nan 0.000 0.497 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.186 63.100 0.143 0.000 0.800 218 P CB 0.000 31.747 31.700 0.078 0.000 0.726