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 3eei_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKTVAVIGAM EQEIELLREM MENVKAVSFG RFSAYEGELA GKRMVLALSG DATA SEQUENCE IGKVNAAVAT AWIIREFAAD CVINTGSAGG LGKGLKVGDV VIGTETAHHD DATA SEQUENCE VDVTAFGYAW GQVPQLPARF ASDGILIEAA KRAARTFEGA AVEQGLIVSG DATA SEQUENCE DRFVHSSEGV AEIRKHFPEV KAVEMEAAAI AQTCHQLETP FVIIRAVSDS DATA SEQUENCE ADEKADISFD EFLKTAAANS AKMVAEIVKS L 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 K N -0.208 120.191 120.400 -0.003 0.000 2.365 4 K HA 0.259 4.579 4.320 0.001 0.000 0.195 4 K C 0.277 176.874 176.600 -0.006 0.000 1.079 4 K CA 0.582 56.867 56.287 -0.003 0.000 0.979 4 K CB 0.919 33.418 32.500 -0.001 0.000 0.929 4 K HN 0.419 nan 8.250 nan 0.000 0.523 5 T N 1.025 115.576 114.554 -0.005 0.000 2.788 5 T HA 0.299 4.650 4.350 0.001 0.000 0.296 5 T C -1.386 173.302 174.700 -0.019 0.000 1.009 5 T CA -0.544 61.548 62.100 -0.012 0.000 0.949 5 T CB 1.460 70.328 68.868 -0.000 0.000 0.946 5 T HN -0.080 nan 8.240 nan 0.000 0.453 6 V N 3.284 123.180 119.914 -0.029 0.000 2.398 6 V HA 0.873 4.993 4.120 0.001 0.000 0.286 6 V C -0.084 175.980 176.094 -0.050 0.000 1.026 6 V CA -0.818 61.466 62.300 -0.027 0.000 0.868 6 V CB 0.676 32.491 31.823 -0.013 0.000 0.982 6 V HN 0.974 nan 8.190 nan 0.000 0.443 7 A N 6.187 128.979 122.820 -0.047 0.000 2.328 7 A HA 0.747 5.068 4.320 0.001 0.000 0.284 7 A C -0.439 177.122 177.584 -0.037 0.000 1.160 7 A CA -0.427 51.567 52.037 -0.072 0.000 0.818 7 A CB 1.004 19.959 19.000 -0.076 0.000 1.087 7 A HN 1.234 nan 8.150 nan 0.000 0.504 8 V N 4.584 124.474 119.914 -0.040 0.000 2.448 8 V HA 0.362 4.483 4.120 0.001 0.000 0.295 8 V C -0.572 175.524 176.094 0.003 0.000 1.025 8 V CA -0.495 61.801 62.300 -0.006 0.000 0.859 8 V CB 1.385 33.208 31.823 0.001 0.000 0.988 8 V HN 0.695 nan 8.190 nan 0.000 0.431 9 I N 4.259 124.841 120.570 0.021 0.000 2.362 9 I HA 0.680 4.851 4.170 0.001 0.000 0.289 9 I C 0.586 176.738 176.117 0.059 0.000 0.994 9 I CA -0.129 61.194 61.300 0.038 0.000 1.158 9 I CB 1.339 39.356 38.000 0.027 0.000 1.315 9 I HN 0.704 nan 8.210 nan 0.000 0.451 10 G N 3.217 112.065 108.800 0.081 0.000 2.542 10 G HA2 0.570 4.530 3.960 0.001 0.000 0.311 10 G HA3 0.570 4.530 3.960 0.001 0.000 0.311 10 G C 0.443 175.410 174.900 0.112 0.000 1.298 10 G CA -0.196 44.957 45.100 0.088 0.000 0.973 10 G HN 0.662 nan 8.290 nan 0.000 0.487 11 A N 1.950 124.837 122.820 0.113 0.000 1.930 11 A HA 0.299 4.619 4.320 0.001 0.000 0.217 11 A C 1.177 178.836 177.584 0.126 0.000 1.175 11 A CA 0.956 53.067 52.037 0.124 0.000 0.627 11 A CB -0.192 18.881 19.000 0.120 0.000 0.815 11 A HN 0.586 nan 8.150 nan 0.000 0.443 12 M N -2.164 117.508 119.600 0.121 0.000 2.591 12 M HA 0.284 4.764 4.480 0.001 0.000 0.306 12 M C 0.593 176.947 176.300 0.091 0.000 1.190 12 M CA -0.447 54.920 55.300 0.111 0.000 0.889 12 M CB 2.127 34.806 32.600 0.132 0.000 1.728 12 M HN 0.250 nan 8.290 nan 0.000 0.458 13 E N 1.241 121.488 120.200 0.078 0.000 2.130 13 E HA -0.242 4.109 4.350 0.001 0.000 0.196 13 E C 1.269 177.889 176.600 0.033 0.000 0.998 13 E CA 2.222 58.659 56.400 0.061 0.000 0.806 13 E CB 0.167 29.897 29.700 0.050 0.000 0.738 13 E HN 0.650 nan 8.360 nan 0.000 0.459 14 Q N 0.120 119.938 119.800 0.030 0.000 2.369 14 Q HA -0.019 4.322 4.340 0.001 0.000 0.206 14 Q C 1.438 177.443 176.000 0.008 0.000 0.963 14 Q CA 1.375 57.180 55.803 0.004 0.000 0.894 14 Q CB 0.159 28.887 28.738 -0.016 0.000 0.965 14 Q HN 0.485 nan 8.270 nan 0.000 0.475 15 E N -0.267 119.953 120.200 0.033 0.000 2.442 15 E HA 0.033 4.383 4.350 0.001 0.000 0.195 15 E C 1.259 177.875 176.600 0.028 0.000 1.030 15 E CA 0.476 56.898 56.400 0.037 0.000 0.869 15 E CB 0.251 29.991 29.700 0.067 0.000 0.857 15 E HN 0.555 nan 8.360 nan 0.000 0.505 16 I N -2.235 118.349 120.570 0.023 0.000 4.227 16 I HA 0.151 4.321 4.170 0.001 0.000 0.334 16 I C 1.905 177.999 176.117 -0.039 0.000 1.341 16 I CA -0.130 61.174 61.300 0.007 0.000 1.123 16 I CB 0.172 38.196 38.000 0.040 0.000 1.097 16 I HN -0.114 nan 8.210 nan 0.000 0.399 17 E N 2.085 122.262 120.200 -0.039 0.000 2.077 17 E HA -0.216 4.134 4.350 0.001 0.000 0.193 17 E C 2.195 178.756 176.600 -0.066 0.000 0.989 17 E CA 1.213 57.573 56.400 -0.067 0.000 0.800 17 E CB -0.352 29.319 29.700 -0.047 0.000 0.746 17 E HN 0.560 nan 8.360 nan 0.000 0.452 18 L N 1.024 122.222 121.223 -0.042 0.000 2.027 18 L HA -0.115 4.226 4.340 0.001 0.000 0.206 18 L C 2.448 179.295 176.870 -0.037 0.000 1.074 18 L CA 1.504 56.323 54.840 -0.034 0.000 0.745 18 L CB -0.442 41.604 42.059 -0.021 0.000 0.898 18 L HN 0.325 nan 8.230 nan 0.000 0.433 19 L N -0.078 121.125 121.223 -0.034 0.000 2.042 19 L HA -0.269 4.072 4.340 0.001 0.000 0.210 19 L C 2.863 179.698 176.870 -0.057 0.000 1.076 19 L CA 1.630 56.452 54.840 -0.031 0.000 0.749 19 L CB -0.585 41.463 42.059 -0.018 0.000 0.893 19 L HN 0.344 nan 8.230 nan 0.000 0.432 20 R N -0.023 120.416 120.500 -0.102 0.000 2.096 20 R HA -0.163 4.178 4.340 0.001 0.000 0.235 20 R C 2.107 178.334 176.300 -0.122 0.000 1.127 20 R CA 1.238 57.236 56.100 -0.170 0.000 0.968 20 R CB 0.022 30.122 30.300 -0.334 0.000 0.861 20 R HN 0.284 nan 8.270 nan 0.000 0.440 21 E N 0.193 120.339 120.200 -0.090 0.000 2.208 21 E HA -0.135 4.215 4.350 0.001 0.000 0.193 21 E C 1.864 178.440 176.600 -0.039 0.000 0.988 21 E CA 1.000 57.363 56.400 -0.062 0.000 0.828 21 E CB -0.012 29.658 29.700 -0.049 0.000 0.763 21 E HN 0.502 nan 8.360 nan 0.000 0.478 22 M N -0.352 119.228 119.600 -0.033 0.000 2.419 22 M HA 0.034 4.515 4.480 0.001 0.000 0.264 22 M C 1.051 177.340 176.300 -0.018 0.000 1.082 22 M CA 0.494 55.783 55.300 -0.018 0.000 1.119 22 M CB 0.000 32.595 32.600 -0.009 0.000 1.398 22 M HN -0.003 nan 8.290 nan 0.000 0.453 23 M N 0.476 120.060 119.600 -0.027 0.000 2.240 23 M HA 0.093 4.574 4.480 0.001 0.000 0.333 23 M C -0.081 176.211 176.300 -0.014 0.000 1.110 23 M CA 0.683 55.971 55.300 -0.020 0.000 1.173 23 M CB 0.640 33.226 32.600 -0.023 0.000 1.458 23 M HN 0.027 nan 8.290 nan 0.000 0.458 24 E N 0.694 120.890 120.200 -0.007 0.000 2.263 24 E HA 0.296 4.647 4.350 0.001 0.000 0.264 24 E C -0.690 175.913 176.600 0.004 0.000 0.923 24 E CA -0.843 55.556 56.400 -0.001 0.000 0.802 24 E CB 1.139 30.839 29.700 -0.001 0.000 1.228 24 E HN 0.604 nan 8.360 nan 0.000 0.417 25 N N 0.130 118.836 118.700 0.010 0.000 2.714 25 N HA -0.150 4.591 4.740 0.001 0.000 0.253 25 N C -1.137 174.388 175.510 0.025 0.000 1.024 25 N CA 0.437 53.497 53.050 0.016 0.000 0.726 25 N CB -1.297 37.198 38.487 0.013 0.000 0.908 25 N HN 0.119 nan 8.380 nan 0.000 0.542 26 V N 0.416 120.351 119.914 0.035 0.000 2.461 26 V HA 0.163 4.283 4.120 0.001 0.000 0.275 26 V C 0.855 176.999 176.094 0.085 0.000 1.047 26 V CA -0.251 62.086 62.300 0.062 0.000 0.955 26 V CB 1.642 33.508 31.823 0.071 0.000 0.988 26 V HN 0.178 nan 8.190 nan 0.000 0.471 27 K N 4.248 124.698 120.400 0.083 0.000 2.244 27 K HA 0.730 5.051 4.320 0.001 0.000 0.260 27 K C -0.168 176.484 176.600 0.087 0.000 0.951 27 K CA -0.561 55.776 56.287 0.083 0.000 0.826 27 K CB 1.541 34.079 32.500 0.063 0.000 1.108 27 K HN 0.775 nan 8.250 nan 0.000 0.433 28 A N 3.301 126.172 122.820 0.085 0.000 2.401 28 A HA 0.453 4.774 4.320 0.001 0.000 0.259 28 A C -0.287 177.290 177.584 -0.011 0.000 1.103 28 A CA -0.457 51.558 52.037 -0.038 0.000 0.789 28 A CB 0.319 19.325 19.000 0.010 0.000 1.035 28 A HN 0.615 nan 8.150 nan 0.000 0.491 29 V N 0.258 120.152 119.914 -0.033 0.000 3.040 29 V HA 0.970 5.091 4.120 0.001 0.000 0.312 29 V C -0.207 176.068 176.094 0.301 0.000 1.115 29 V CA -0.013 62.404 62.300 0.194 0.000 0.998 29 V CB 1.475 33.517 31.823 0.365 0.000 1.042 29 V HN 1.611 nan 8.190 nan 0.000 0.433 30 S N 1.649 117.560 115.700 0.352 0.000 2.638 30 S HA 0.910 5.381 4.470 0.001 0.000 0.274 30 S C -1.381 173.208 174.600 -0.018 0.000 1.157 30 S CA -0.549 57.769 58.200 0.197 0.000 0.826 30 S CB 2.338 65.581 63.200 0.072 0.000 1.139 30 S HN 1.997 nan 8.310 nan 0.000 0.474 31 F N 0.993 120.589 119.950 -0.589 0.000 3.164 31 F HA 0.594 5.122 4.527 0.001 0.000 0.375 31 F C 0.521 176.110 175.800 -0.351 0.000 1.257 31 F CA 0.393 57.946 58.000 -0.745 0.000 1.171 31 F CB 0.725 38.594 39.000 -1.885 0.000 1.588 31 F HN 1.464 nan 8.300 nan 0.000 0.604 32 G N 6.049 114.669 108.800 -0.301 0.000 2.574 32 G HA2 -0.340 3.621 3.960 0.001 0.000 0.286 32 G HA3 -0.340 3.621 3.960 0.001 0.000 0.286 32 G C 0.838 175.587 174.900 -0.252 0.000 1.212 32 G CA 0.276 45.181 45.100 -0.326 0.000 0.979 32 G HN 0.772 nan 8.290 nan 0.000 0.557 33 R N -0.260 120.031 120.500 -0.348 0.000 2.313 33 R HA 0.252 4.592 4.340 0.001 0.000 0.199 33 R C 0.209 176.293 176.300 -0.361 0.000 0.958 33 R CA 0.099 55.990 56.100 -0.349 0.000 1.047 33 R CB -0.055 30.002 30.300 -0.405 0.000 0.955 33 R HN 0.223 nan 8.270 nan 0.000 0.481 34 F N 0.883 120.730 119.950 -0.171 0.000 2.394 34 F HA 0.170 4.698 4.527 0.001 0.000 0.340 34 F C 0.899 176.719 175.800 0.032 0.000 1.105 34 F CA -0.562 57.414 58.000 -0.041 0.000 1.124 34 F CB 1.328 40.309 39.000 -0.032 0.000 1.145 34 F HN -0.137 nan 8.300 nan 0.000 0.505 35 S N 1.745 117.654 115.700 0.349 0.000 2.542 35 S HA 0.981 5.452 4.470 0.001 0.000 0.293 35 S C -0.772 173.975 174.600 0.245 0.000 1.089 35 S CA -0.659 57.686 58.200 0.242 0.000 0.961 35 S CB 2.012 65.245 63.200 0.056 0.000 1.062 35 S HN 0.961 nan 8.310 nan 0.000 0.483 36 A N 1.046 123.875 122.820 0.015 0.000 2.552 36 A HA 0.842 5.163 4.320 0.001 0.000 0.288 36 A C -2.175 174.998 177.584 -0.685 0.000 1.193 36 A CA -0.925 50.992 52.037 -0.201 0.000 0.713 36 A CB 0.927 19.805 19.000 -0.202 0.000 1.305 36 A HN 0.858 nan 8.150 nan 0.000 0.424 37 Y N -0.005 120.257 120.300 -0.062 0.000 2.346 37 Y HA 0.518 5.069 4.550 0.001 0.000 0.332 37 Y C -0.046 175.746 175.900 -0.179 0.000 0.985 37 Y CA -0.347 57.709 58.100 -0.074 0.000 1.112 37 Y CB 2.048 40.487 38.460 -0.035 0.000 1.170 37 Y HN 0.738 nan 8.280 nan 0.000 0.447 38 E N 2.601 122.743 120.200 -0.096 0.000 2.109 38 E HA 0.646 4.997 4.350 0.001 0.000 0.278 38 E C -0.268 176.300 176.600 -0.054 0.000 0.954 38 E CA -0.239 56.050 56.400 -0.186 0.000 0.779 38 E CB 0.751 30.314 29.700 -0.228 0.000 1.093 38 E HN 0.949 nan 8.360 nan 0.000 0.401 39 G N 3.647 112.416 108.800 -0.051 0.000 2.772 39 G HA2 0.327 4.287 3.960 0.001 0.000 0.284 39 G HA3 0.327 4.287 3.960 0.001 0.000 0.284 39 G C -1.225 173.661 174.900 -0.024 0.000 1.217 39 G CA -0.651 44.439 45.100 -0.017 0.000 0.831 39 G HN 0.498 nan 8.290 nan 0.000 0.523 40 E N -0.954 119.238 120.200 -0.013 0.000 2.266 40 E HA 0.617 4.968 4.350 0.001 0.000 0.268 40 E C -1.689 174.904 176.600 -0.012 0.000 0.879 40 E CA -0.655 55.737 56.400 -0.013 0.000 0.762 40 E CB 3.015 32.711 29.700 -0.007 0.000 1.199 40 E HN 0.359 nan 8.360 nan 0.000 0.422 41 L N 1.612 122.828 121.223 -0.012 0.000 2.441 41 L HA 0.623 4.964 4.340 0.001 0.000 0.270 41 L C -0.476 176.391 176.870 -0.006 0.000 0.973 41 L CA 0.004 54.840 54.840 -0.008 0.000 0.842 41 L CB 1.351 43.405 42.059 -0.008 0.000 1.239 41 L HN 0.737 nan 8.230 nan 0.000 0.406 42 A N 3.780 126.598 122.820 -0.004 0.000 2.822 42 A HA 0.149 4.469 4.320 0.001 0.000 0.287 42 A C 1.543 179.124 177.584 -0.004 0.000 1.479 42 A CA 1.392 53.427 52.037 -0.004 0.000 0.779 42 A CB -2.312 16.687 19.000 -0.002 0.000 1.022 42 A HN 2.648 nan 8.150 nan 0.000 0.532 43 G N -2.115 106.682 108.800 -0.004 0.000 2.168 43 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 43 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 43 G C 0.063 174.959 174.900 -0.005 0.000 0.997 43 G CA 1.547 46.645 45.100 -0.004 0.000 0.708 43 G HN 1.216 nan 8.290 nan 0.000 0.520 44 K N -0.612 119.784 120.400 -0.007 0.000 2.203 44 K HA 0.591 4.911 4.320 0.001 0.000 0.251 44 K C 0.559 177.150 176.600 -0.015 0.000 0.944 44 K CA -0.932 55.349 56.287 -0.010 0.000 0.829 44 K CB 1.112 33.606 32.500 -0.010 0.000 1.125 44 K HN 0.182 nan 8.250 nan 0.000 0.430 45 R N 2.749 123.239 120.500 -0.017 0.000 2.401 45 R HA 0.186 4.527 4.340 0.001 0.000 0.299 45 R C -0.785 175.488 176.300 -0.046 0.000 1.064 45 R CA 0.120 56.204 56.100 -0.027 0.000 1.000 45 R CB 0.429 30.718 30.300 -0.018 0.000 0.973 45 R HN 0.607 nan 8.270 nan 0.000 0.438 46 M N 4.994 124.556 119.600 -0.063 0.000 2.321 46 M HA 0.337 4.818 4.480 0.001 0.000 0.315 46 M C -1.656 174.559 176.300 -0.142 0.000 1.052 46 M CA -0.826 54.427 55.300 -0.079 0.000 0.936 46 M CB 1.924 34.495 32.600 -0.048 0.000 1.639 46 M HN 0.290 nan 8.290 nan 0.000 0.433 47 V N 5.739 125.536 119.914 -0.195 0.000 2.407 47 V HA 0.433 4.554 4.120 0.001 0.000 0.291 47 V C -0.989 174.985 176.094 -0.200 0.000 1.018 47 V CA -0.759 61.351 62.300 -0.317 0.000 0.842 47 V CB 1.402 32.860 31.823 -0.608 0.000 0.996 47 V HN 0.773 nan 8.190 nan 0.000 0.426 48 L N 5.422 126.585 121.223 -0.100 0.000 2.276 48 L HA 0.875 5.216 4.340 0.001 0.000 0.286 48 L C 0.273 177.185 176.870 0.069 0.000 1.024 48 L CA -0.005 54.840 54.840 0.008 0.000 0.826 48 L CB 0.921 43.020 42.059 0.067 0.000 1.211 48 L HN 0.730 nan 8.230 nan 0.000 0.422 49 A N 4.930 127.769 122.820 0.032 0.000 2.324 49 A HA 0.645 4.966 4.320 0.001 0.000 0.330 49 A C -1.079 176.612 177.584 0.177 0.000 1.165 49 A CA -0.614 51.474 52.037 0.084 0.000 0.813 49 A CB 1.046 20.050 19.000 0.007 0.000 1.197 49 A HN 0.730 nan 8.150 nan 0.000 0.484 50 L N 3.419 124.796 121.223 0.257 0.000 2.270 50 L HA 0.338 4.678 4.340 0.001 0.000 0.286 50 L C 1.380 178.431 176.870 0.301 0.000 1.059 50 L CA 0.583 55.572 54.840 0.249 0.000 0.839 50 L CB 0.707 42.920 42.059 0.257 0.000 1.221 50 L HN 0.793 nan 8.230 nan 0.000 0.431 51 S N 2.925 118.780 115.700 0.258 0.000 2.406 51 S HA 0.375 4.846 4.470 0.001 0.000 0.228 51 S C 0.998 175.800 174.600 0.336 0.000 1.020 51 S CA 0.281 58.673 58.200 0.319 0.000 0.965 51 S CB -0.769 62.551 63.200 0.200 0.000 0.798 51 S HN 1.490 nan 8.310 nan 0.000 0.488 52 G N 0.572 109.496 108.800 0.207 0.000 2.756 52 G HA2 -0.093 3.868 3.960 0.001 0.000 0.678 52 G HA3 -0.093 3.868 3.960 0.001 0.000 0.678 52 G C -0.726 174.249 174.900 0.125 0.000 1.349 52 G CA -0.473 44.709 45.100 0.137 0.000 0.847 52 G HN 0.532 nan 8.290 nan 0.000 0.548 53 I N 1.833 122.455 120.570 0.086 0.000 2.472 53 I HA 0.595 4.765 4.170 0.001 0.000 0.290 53 I C 1.131 177.291 176.117 0.073 0.000 1.016 53 I CA 1.193 62.538 61.300 0.075 0.000 1.348 53 I CB 1.193 39.221 38.000 0.046 0.000 1.417 53 I HN 2.130 nan 8.210 nan 0.000 0.521 54 G N 4.841 113.685 108.800 0.072 0.000 2.592 54 G HA2 -0.161 3.799 3.960 0.001 0.000 0.684 54 G HA3 -0.161 3.799 3.960 0.001 0.000 0.684 54 G C 0.086 175.024 174.900 0.063 0.000 1.291 54 G CA -0.509 44.629 45.100 0.063 0.000 0.891 54 G HN 0.599 nan 8.290 nan 0.000 0.544 55 K N -0.534 119.898 120.400 0.053 0.000 2.031 55 K HA 0.082 4.403 4.320 0.001 0.000 0.205 55 K C 2.663 179.292 176.600 0.050 0.000 1.049 55 K CA 1.534 57.850 56.287 0.050 0.000 0.939 55 K CB -0.259 32.274 32.500 0.054 0.000 0.717 55 K HN 0.311 nan 8.250 nan 0.000 0.438 56 V N 2.276 122.222 119.914 0.054 0.000 2.287 56 V HA -0.294 3.827 4.120 0.001 0.000 0.248 56 V C 1.763 177.926 176.094 0.116 0.000 1.053 56 V CA 1.962 64.302 62.300 0.066 0.000 1.027 56 V CB -0.730 31.129 31.823 0.060 0.000 0.646 56 V HN 0.368 nan 8.190 nan 0.000 0.447 57 N N 0.094 118.888 118.700 0.156 0.000 2.084 57 N HA -0.158 4.583 4.740 0.001 0.000 0.190 57 N C 1.957 177.586 175.510 0.199 0.000 1.030 57 N CA 1.283 54.505 53.050 0.287 0.000 0.849 57 N CB -0.343 38.298 38.487 0.256 0.000 1.012 57 N HN 0.475 nan 8.380 nan 0.000 0.423 58 A N 1.084 123.975 122.820 0.118 0.000 1.908 58 A HA -0.079 4.242 4.320 0.001 0.000 0.218 58 A C 2.294 179.883 177.584 0.008 0.000 1.181 58 A CA 1.827 53.902 52.037 0.063 0.000 0.627 58 A CB -0.916 18.105 19.000 0.035 0.000 0.818 58 A HN 0.376 nan 8.150 nan 0.000 0.445 59 A N -0.701 122.120 122.820 0.002 0.000 1.898 59 A HA 0.025 4.346 4.320 0.001 0.000 0.216 59 A C 2.240 179.803 177.584 -0.035 0.000 1.181 59 A CA 1.753 53.773 52.037 -0.028 0.000 0.620 59 A CB -0.894 18.095 19.000 -0.018 0.000 0.819 59 A HN 0.385 nan 8.150 nan 0.000 0.442 60 V N -0.149 119.735 119.914 -0.049 0.000 2.307 60 V HA -0.229 3.892 4.120 0.001 0.000 0.245 60 V C 3.060 179.030 176.094 -0.205 0.000 1.045 60 V CA 1.918 64.143 62.300 -0.125 0.000 1.024 60 V CB -1.207 30.504 31.823 -0.186 0.000 0.651 60 V HN 0.608 nan 8.190 nan 0.000 0.449 61 A N -0.451 122.182 122.820 -0.311 0.000 1.933 61 A HA -0.221 4.100 4.320 0.001 0.000 0.218 61 A C 2.394 179.997 177.584 0.031 0.000 1.175 61 A CA 2.505 54.471 52.037 -0.119 0.000 0.628 61 A CB -0.908 18.104 19.000 0.019 0.000 0.814 61 A HN 0.502 nan 8.150 nan 0.000 0.444 62 T N 0.121 114.664 114.554 -0.018 0.000 2.737 62 T HA 0.023 4.374 4.350 0.001 0.000 0.265 62 T C 2.262 176.945 174.700 -0.027 0.000 1.038 62 T CA 1.534 63.613 62.100 -0.036 0.000 1.144 62 T CB -0.438 68.393 68.868 -0.060 0.000 0.866 62 T HN 0.586 nan 8.240 nan 0.000 0.434 63 A N 0.788 123.604 122.820 -0.006 0.000 1.933 63 A HA -0.118 4.202 4.320 0.001 0.000 0.218 63 A C 2.051 179.663 177.584 0.046 0.000 1.175 63 A CA 1.684 53.727 52.037 0.009 0.000 0.628 63 A CB -1.091 17.920 19.000 0.018 0.000 0.814 63 A HN 0.716 nan 8.150 nan 0.000 0.444 64 W N 1.119 122.353 121.300 -0.110 0.000 2.335 64 W HA -0.196 4.465 4.660 0.001 0.000 0.311 64 W C 1.585 178.044 176.519 -0.101 0.000 1.213 64 W CA 1.760 58.994 57.345 -0.186 0.000 1.274 64 W CB -0.489 28.889 29.460 -0.137 0.000 1.148 64 W HN 0.251 nan 8.180 nan 0.000 0.498 65 I N 0.790 121.169 120.570 -0.317 0.000 2.252 65 I HA -0.261 3.910 4.170 0.001 0.000 0.245 65 I C 2.486 178.530 176.117 -0.122 0.000 1.102 65 I CA 1.349 62.434 61.300 -0.358 0.000 1.385 65 I CB -1.613 36.189 38.000 -0.330 0.000 1.064 65 I HN 0.075 nan 8.210 nan 0.000 0.414 66 I N 0.546 121.062 120.570 -0.090 0.000 2.127 66 I HA -0.352 3.819 4.170 0.001 0.000 0.241 66 I C 2.812 178.889 176.117 -0.067 0.000 1.075 66 I CA 1.450 62.718 61.300 -0.054 0.000 1.334 66 I CB -0.381 37.595 38.000 -0.040 0.000 1.040 66 I HN 0.180 nan 8.210 nan 0.000 0.405 67 R N 1.334 121.783 120.500 -0.084 0.000 2.066 67 R HA -0.209 4.132 4.340 0.001 0.000 0.232 67 R C 2.100 178.299 176.300 -0.168 0.000 1.131 67 R CA 2.124 58.165 56.100 -0.099 0.000 0.955 67 R CB -0.479 29.772 30.300 -0.081 0.000 0.851 67 R HN 0.449 nan 8.270 nan 0.000 0.432 68 E N -1.386 118.651 120.200 -0.271 0.000 2.112 68 E HA -0.064 4.286 4.350 0.001 0.000 0.190 68 E C 0.782 176.961 176.600 -0.703 0.000 0.979 68 E CA 1.004 57.099 56.400 -0.509 0.000 0.814 68 E CB -0.028 29.265 29.700 -0.678 0.000 0.762 68 E HN 0.414 nan 8.360 nan 0.000 0.460 69 F N -0.128 119.712 119.950 -0.184 0.000 2.678 69 F HA 0.484 5.011 4.527 0.001 0.000 0.305 69 F C 0.736 176.471 175.800 -0.109 0.000 1.090 69 F CA 0.214 58.124 58.000 -0.149 0.000 1.272 69 F CB 0.773 39.652 39.000 -0.201 0.000 1.060 69 F HN 0.057 nan 8.300 nan 0.000 0.576 70 A N 0.906 123.729 122.820 0.005 0.000 2.739 70 A HA -0.007 4.314 4.320 0.001 0.000 0.296 70 A C 0.798 178.391 177.584 0.015 0.000 1.488 70 A CA 0.279 52.315 52.037 -0.002 0.000 0.746 70 A CB -2.080 16.915 19.000 -0.007 0.000 1.047 70 A HN 0.663 nan 8.150 nan 0.000 0.477 71 A N -0.141 122.687 122.820 0.014 0.000 2.462 71 A HA 0.449 4.770 4.320 0.001 0.000 0.243 71 A C 1.058 178.642 177.584 0.001 0.000 1.076 71 A CA 0.482 52.520 52.037 0.003 0.000 0.773 71 A CB 0.162 19.151 19.000 -0.017 0.000 1.010 71 A HN 0.514 nan 8.150 nan 0.000 0.493 72 D N -0.115 120.286 120.400 0.001 0.000 2.289 72 D HA 0.080 4.720 4.640 0.001 0.000 0.207 72 D C 0.689 176.996 176.300 0.012 0.000 0.966 72 D CA 1.591 55.593 54.000 0.004 0.000 0.868 72 D CB -0.164 40.637 40.800 0.002 0.000 0.943 72 D HN 0.778 nan 8.370 nan 0.000 0.514 73 C N -2.151 117.157 119.300 0.014 0.000 3.306 73 C HA 0.754 5.215 4.460 0.001 0.000 0.335 73 C C -0.987 174.023 174.990 0.035 0.000 1.382 73 C CA -0.983 58.055 59.018 0.033 0.000 1.254 73 C CB 1.462 29.217 27.740 0.025 0.000 1.555 73 C HN -0.104 nan 8.230 nan 0.000 0.463 74 V N 1.497 121.454 119.914 0.073 0.000 2.638 74 V HA 0.608 4.729 4.120 0.001 0.000 0.306 74 V C -0.551 175.605 176.094 0.103 0.000 1.052 74 V CA -0.264 62.077 62.300 0.069 0.000 0.885 74 V CB 1.702 33.566 31.823 0.069 0.000 0.999 74 V HN 0.819 nan 8.190 nan 0.000 0.424 75 I N 3.651 124.261 120.570 0.066 0.000 2.418 75 I HA 0.415 4.586 4.170 0.001 0.000 0.287 75 I C -0.334 175.822 176.117 0.065 0.000 1.008 75 I CA -0.574 60.770 61.300 0.074 0.000 1.104 75 I CB 1.958 39.985 38.000 0.045 0.000 1.264 75 I HN 0.568 nan 8.210 nan 0.000 0.438 76 N N 3.700 122.451 118.700 0.085 0.000 2.518 76 N HA 0.317 5.058 4.740 0.001 0.000 0.283 76 N C -0.786 174.759 175.510 0.059 0.000 1.119 76 N CA 0.265 53.354 53.050 0.065 0.000 0.983 76 N CB 1.339 39.867 38.487 0.069 0.000 1.139 76 N HN 0.621 nan 8.380 nan 0.000 0.465 77 T N 1.054 115.639 114.554 0.052 0.000 2.900 77 T HA 0.824 5.174 4.350 0.001 0.000 0.295 77 T C -0.328 174.406 174.700 0.056 0.000 1.044 77 T CA 0.178 62.306 62.100 0.046 0.000 0.995 77 T CB 0.636 69.526 68.868 0.036 0.000 1.072 77 T HN 0.759 nan 8.240 nan 0.000 0.473 78 G N 1.843 110.676 108.800 0.056 0.000 2.351 78 G HA2 0.405 4.365 3.960 0.001 0.000 0.279 78 G HA3 0.405 4.365 3.960 0.001 0.000 0.279 78 G C -0.799 174.155 174.900 0.090 0.000 1.297 78 G CA -0.055 45.092 45.100 0.078 0.000 0.886 78 G HN 1.234 nan 8.290 nan 0.000 0.493 79 S N -0.796 114.989 115.700 0.143 0.000 2.687 79 S HA 0.967 5.437 4.470 0.001 0.000 0.283 79 S C 0.103 174.812 174.600 0.181 0.000 1.170 79 S CA 0.436 58.744 58.200 0.180 0.000 1.008 79 S CB 1.789 65.166 63.200 0.295 0.000 1.026 79 S HN 2.448 nan 8.310 nan 0.000 0.541 80 A N 0.273 123.191 122.820 0.162 0.000 2.612 80 A HA 0.780 5.100 4.320 0.001 0.000 0.293 80 A C -0.142 177.498 177.584 0.093 0.000 1.075 80 A CA -0.524 51.581 52.037 0.113 0.000 0.680 80 A CB 0.673 19.713 19.000 0.067 0.000 1.279 80 A HN 1.430 nan 8.150 nan 0.000 0.411 81 G N 0.077 108.895 108.800 0.030 0.000 2.370 81 G HA2 0.527 4.488 3.960 0.001 0.000 0.272 81 G HA3 0.527 4.488 3.960 0.001 0.000 0.272 81 G C 0.433 175.327 174.900 -0.009 0.000 1.208 81 G CA 0.317 45.413 45.100 -0.007 0.000 0.856 81 G HN 1.385 nan 8.290 nan 0.000 0.500 82 G N 1.152 109.951 108.800 -0.002 0.000 2.360 82 G HA2 0.392 4.352 3.960 0.001 0.000 0.279 82 G HA3 0.392 4.352 3.960 0.001 0.000 0.279 82 G C 0.734 175.622 174.900 -0.019 0.000 1.189 82 G CA -0.500 44.594 45.100 -0.009 0.000 0.941 82 G HN 0.575 nan 8.290 nan 0.000 0.445 83 L N 2.726 123.937 121.223 -0.019 0.000 2.672 83 L HA 0.240 4.580 4.340 0.001 0.000 0.236 83 L C 1.790 178.654 176.870 -0.011 0.000 1.092 83 L CA -0.101 54.727 54.840 -0.021 0.000 0.887 83 L CB 0.142 42.185 42.059 -0.026 0.000 1.168 83 L HN 0.575 nan 8.230 nan 0.000 0.502 84 G N 0.933 109.729 108.800 -0.006 0.000 2.441 84 G HA2 0.097 4.057 3.960 0.001 0.000 0.243 84 G HA3 0.097 4.057 3.960 0.001 0.000 0.243 84 G C -0.085 174.812 174.900 -0.005 0.000 1.281 84 G CA -0.362 44.738 45.100 -0.001 0.000 0.854 84 G HN -0.123 nan 8.290 nan 0.000 0.560 85 K N 0.775 121.173 120.400 -0.003 0.000 2.473 85 K HA 0.158 4.479 4.320 0.001 0.000 0.277 85 K C 1.404 177.999 176.600 -0.008 0.000 1.052 85 K CA 0.940 57.223 56.287 -0.006 0.000 1.114 85 K CB 0.335 32.833 32.500 -0.004 0.000 0.869 85 K HN 1.255 nan 8.250 nan 0.000 0.481 86 G N 2.288 111.081 108.800 -0.011 0.000 2.179 86 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 86 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 86 G C 0.208 175.097 174.900 -0.020 0.000 0.977 86 G CA 0.021 45.113 45.100 -0.014 0.000 0.641 86 G HN 0.483 nan 8.290 nan 0.000 0.533 87 L N 0.345 121.557 121.223 -0.019 0.000 2.490 87 L HA 0.405 4.746 4.340 0.001 0.000 0.274 87 L C 0.660 177.506 176.870 -0.039 0.000 1.201 87 L CA 0.082 54.907 54.840 -0.025 0.000 0.869 87 L CB 0.614 42.662 42.059 -0.019 0.000 1.123 87 L HN -0.032 nan 8.230 nan 0.000 0.484 88 K N 1.712 122.079 120.400 -0.054 0.000 2.221 88 K HA 0.439 4.759 4.320 0.001 0.000 0.243 88 K C -0.888 175.643 176.600 -0.115 0.000 0.968 88 K CA -0.867 55.368 56.287 -0.086 0.000 0.846 88 K CB 1.928 34.376 32.500 -0.087 0.000 1.141 88 K HN 0.139 nan 8.250 nan 0.000 0.434 89 V N 2.354 122.151 119.914 -0.195 0.000 2.644 89 V HA 0.135 4.256 4.120 0.001 0.000 0.305 89 V C 1.520 177.489 176.094 -0.209 0.000 1.053 89 V CA 2.184 64.322 62.300 -0.269 0.000 1.186 89 V CB 0.178 31.611 31.823 -0.650 0.000 0.895 89 V HN 0.986 nan 8.190 nan 0.000 0.490 90 G N 4.072 112.797 108.800 -0.125 0.000 2.268 90 G HA2 -0.206 3.755 3.960 0.001 0.000 0.240 90 G HA3 -0.206 3.755 3.960 0.001 0.000 0.240 90 G C 0.001 174.858 174.900 -0.072 0.000 1.010 90 G CA 0.089 45.138 45.100 -0.085 0.000 0.618 90 G HN 0.686 nan 8.290 nan 0.000 0.516 91 D N 0.588 120.948 120.400 -0.067 0.000 2.423 91 D HA 0.456 5.096 4.640 0.001 0.000 0.238 91 D C 0.592 176.868 176.300 -0.040 0.000 1.142 91 D CA 0.130 54.099 54.000 -0.051 0.000 0.884 91 D CB 1.670 42.446 40.800 -0.041 0.000 1.199 91 D HN 0.238 nan 8.370 nan 0.000 0.438 92 V N 2.086 121.976 119.914 -0.040 0.000 2.532 92 V HA 0.346 4.467 4.120 0.001 0.000 0.295 92 V C 0.124 176.212 176.094 -0.010 0.000 1.041 92 V CA -0.734 61.548 62.300 -0.030 0.000 0.926 92 V CB 1.990 33.782 31.823 -0.051 0.000 0.992 92 V HN 0.231 nan 8.190 nan 0.000 0.457 93 V N 5.751 125.666 119.914 0.001 0.000 2.409 93 V HA 0.460 4.581 4.120 0.001 0.000 0.291 93 V C -0.104 176.001 176.094 0.018 0.000 1.020 93 V CA -0.495 61.811 62.300 0.011 0.000 0.848 93 V CB 1.696 33.528 31.823 0.015 0.000 0.990 93 V HN 0.662 nan 8.190 nan 0.000 0.430 94 I N 4.308 124.889 120.570 0.019 0.000 2.363 94 I HA 0.318 4.489 4.170 0.001 0.000 0.292 94 I C 1.179 177.311 176.117 0.026 0.000 1.075 94 I CA 0.267 61.580 61.300 0.022 0.000 1.333 94 I CB 0.821 38.831 38.000 0.018 0.000 1.415 94 I HN 0.744 nan 8.210 nan 0.000 0.502 95 G N 3.676 112.499 108.800 0.039 0.000 2.365 95 G HA2 0.268 4.229 3.960 0.001 0.000 0.293 95 G HA3 0.268 4.229 3.960 0.001 0.000 0.293 95 G C 0.979 175.904 174.900 0.042 0.000 1.128 95 G CA -0.319 44.813 45.100 0.053 0.000 0.971 95 G HN 0.759 nan 8.290 nan 0.000 0.422 96 T N -0.317 114.256 114.554 0.032 0.000 3.051 96 T HA 0.222 4.572 4.350 0.001 0.000 0.255 96 T C 0.615 175.335 174.700 0.033 0.000 1.085 96 T CA 0.455 62.561 62.100 0.009 0.000 1.109 96 T CB 0.411 69.284 68.868 0.008 0.000 0.921 96 T HN 0.462 nan 8.240 nan 0.000 0.488 97 E N 0.171 120.417 120.200 0.077 0.000 2.383 97 E HA 0.549 4.899 4.350 0.001 0.000 0.275 97 E C -1.434 175.254 176.600 0.145 0.000 0.918 97 E CA -0.754 55.719 56.400 0.121 0.000 0.764 97 E CB 2.567 32.323 29.700 0.093 0.000 1.252 97 E HN 0.095 nan 8.360 nan 0.000 0.449 98 T N 0.680 115.357 114.554 0.205 0.000 2.912 98 T HA 0.746 5.096 4.350 0.001 0.000 0.299 98 T C -1.259 173.520 174.700 0.133 0.000 1.052 98 T CA -0.670 61.522 62.100 0.153 0.000 0.996 98 T CB 1.686 70.664 68.868 0.183 0.000 1.070 98 T HN 0.542 nan 8.240 nan 0.000 0.465 99 A N 1.627 124.442 122.820 -0.010 0.000 2.587 99 A HA 0.709 5.030 4.320 0.001 0.000 0.293 99 A C -1.183 176.332 177.584 -0.115 0.000 1.087 99 A CA -0.863 51.168 52.037 -0.011 0.000 0.692 99 A CB 1.016 20.047 19.000 0.052 0.000 1.291 99 A HN 0.896 nan 8.150 nan 0.000 0.407 100 H N 1.687 120.794 119.070 0.062 0.000 2.819 100 H HA 0.146 4.703 4.556 0.001 0.000 0.303 100 H C 0.757 176.125 175.328 0.066 0.000 1.058 100 H CA 0.931 56.973 56.048 -0.009 0.000 1.471 100 H CB 0.952 30.701 29.762 -0.023 0.000 1.480 100 H HN 0.972 nan 8.280 nan 0.000 0.517 101 H N 1.325 120.498 119.070 0.171 0.000 2.535 101 H HA -0.061 4.495 4.556 0.001 0.000 0.273 101 H C 0.502 176.170 175.328 0.568 0.000 0.983 101 H CA 0.873 57.162 56.048 0.402 0.000 1.238 101 H CB 0.297 30.184 29.762 0.208 0.000 1.412 101 H HN 0.523 nan 8.280 nan 0.000 0.562 102 D N 0.334 120.764 120.400 0.050 0.000 2.440 102 D HA 0.069 4.709 4.640 0.001 0.000 0.216 102 D C -0.185 176.059 176.300 -0.094 0.000 1.150 102 D CA -0.361 53.699 54.000 0.099 0.000 0.832 102 D CB -0.440 40.322 40.800 -0.064 0.000 0.992 102 D HN 0.221 nan 8.370 nan 0.000 0.502 103 V N 1.336 121.126 119.914 -0.206 0.000 2.488 103 V HA 0.310 4.431 4.120 0.001 0.000 0.277 103 V C -0.410 175.251 176.094 -0.721 0.000 1.046 103 V CA -0.157 61.918 62.300 -0.375 0.000 0.986 103 V CB 1.297 32.924 31.823 -0.327 0.000 0.989 103 V HN 0.153 nan 8.190 nan 0.000 0.475 104 D N 4.364 124.395 120.400 -0.615 0.000 2.336 104 D HA 0.280 4.921 4.640 0.001 0.000 0.248 104 D C -0.428 175.673 176.300 -0.332 0.000 1.326 104 D CA -0.313 53.228 54.000 -0.765 0.000 0.973 104 D CB 1.621 41.917 40.800 -0.839 0.000 1.255 104 D HN 0.197 nan 8.370 nan 0.000 0.558 105 V N 3.549 123.337 119.914 -0.210 0.000 2.887 105 V HA 0.081 4.202 4.120 0.001 0.000 0.370 105 V C 2.077 178.258 176.094 0.145 0.000 1.322 105 V CA 0.466 62.779 62.300 0.021 0.000 1.267 105 V CB -0.075 31.772 31.823 0.040 0.000 1.344 105 V HN 0.718 nan 8.190 nan 0.000 0.573 106 T N -1.486 113.075 114.554 0.012 0.000 2.929 106 T HA -0.158 4.192 4.350 0.001 0.000 0.271 106 T C 1.971 176.680 174.700 0.014 0.000 1.085 106 T CA 1.459 63.595 62.100 0.061 0.000 1.125 106 T CB -0.105 68.823 68.868 0.099 0.000 0.874 106 T HN 0.514 nan 8.240 nan 0.000 0.494 107 A N 0.811 123.583 122.820 -0.081 0.000 2.024 107 A HA 0.125 4.445 4.320 0.001 0.000 0.220 107 A C 1.460 178.813 177.584 -0.384 0.000 1.164 107 A CA 0.919 52.780 52.037 -0.294 0.000 0.643 107 A CB -0.840 17.853 19.000 -0.512 0.000 0.806 107 A HN 0.592 nan 8.150 nan 0.000 0.451 108 F N -1.277 118.702 119.950 0.048 0.000 2.708 108 F HA 0.431 4.958 4.527 0.001 0.000 0.300 108 F C 1.639 177.337 175.800 -0.169 0.000 1.118 108 F CA 0.199 58.197 58.000 -0.004 0.000 1.307 108 F CB 0.350 39.411 39.000 0.101 0.000 0.986 108 F HN 0.316 nan 8.300 nan 0.000 0.522 109 G N -1.030 107.765 108.800 -0.008 0.000 2.195 109 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 109 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 109 G C 0.150 174.956 174.900 -0.157 0.000 0.984 109 G CA -0.468 44.563 45.100 -0.115 0.000 0.633 109 G HN 0.264 nan 8.290 nan 0.000 0.525 110 Y N 1.231 121.563 120.300 0.053 0.000 2.357 110 Y HA 0.551 5.101 4.550 0.001 0.000 0.340 110 Y C 1.182 177.086 175.900 0.008 0.000 1.260 110 Y CA 0.180 58.291 58.100 0.019 0.000 1.425 110 Y CB 0.629 39.090 38.460 0.001 0.000 1.326 110 Y HN 0.444 nan 8.280 nan 0.000 0.580 111 A N 2.547 125.471 122.820 0.174 0.000 2.386 111 A HA 0.064 4.385 4.320 0.001 0.000 0.248 111 A C -0.375 177.270 177.584 0.101 0.000 1.082 111 A CA -0.624 51.485 52.037 0.120 0.000 0.789 111 A CB 0.080 19.138 19.000 0.096 0.000 1.025 111 A HN 0.837 nan 8.150 nan 0.000 0.490 112 W N 1.318 122.581 121.300 -0.061 0.000 2.343 112 W HA 0.280 4.940 4.660 0.001 0.000 0.337 112 W C 0.994 177.505 176.519 -0.012 0.000 1.320 112 W CA 2.010 59.273 57.345 -0.137 0.000 1.290 112 W CB 0.171 29.384 29.460 -0.411 0.000 1.206 112 W HN 1.520 nan 8.180 nan 0.000 0.565 113 G N 3.370 111.892 108.800 -0.464 0.000 2.217 113 G HA2 -0.329 3.631 3.960 0.001 0.000 0.246 113 G HA3 -0.329 3.631 3.960 0.001 0.000 0.246 113 G C 0.256 175.159 174.900 0.005 0.000 0.990 113 G CA 0.339 45.433 45.100 -0.011 0.000 0.627 113 G HN 0.605 nan 8.290 nan 0.000 0.522 114 Q N 1.051 120.815 119.800 -0.061 0.000 2.322 114 Q HA 0.547 4.888 4.340 0.001 0.000 0.256 114 Q C 0.283 176.184 176.000 -0.165 0.000 0.960 114 Q CA -0.585 55.188 55.803 -0.049 0.000 0.934 114 Q CB 1.161 29.913 28.738 0.024 0.000 1.200 114 Q HN 0.215 nan 8.270 nan 0.000 0.435 115 V N 7.468 127.299 119.914 -0.137 0.000 2.572 115 V HA 0.138 4.259 4.120 0.001 0.000 0.291 115 V C -2.000 173.879 176.094 -0.359 0.000 1.039 115 V CA -1.293 60.874 62.300 -0.223 0.000 1.055 115 V CB 0.630 32.393 31.823 -0.100 0.000 0.969 115 V HN 0.843 nan 8.190 nan 0.000 0.482 116 P HA 0.023 nan 4.420 nan 0.000 0.264 116 P C 0.330 177.456 177.300 -0.289 0.000 1.183 116 P CA 0.465 63.058 63.100 -0.846 0.000 0.763 116 P CB 0.133 31.388 31.700 -0.741 0.000 0.807 117 Q N -1.254 118.488 119.800 -0.096 0.000 2.362 117 Q HA -0.207 4.134 4.340 0.001 0.000 0.220 117 Q C -0.387 175.631 176.000 0.030 0.000 0.713 117 Q CA 0.700 56.521 55.803 0.030 0.000 1.345 117 Q CB -1.756 26.995 28.738 0.022 0.000 1.570 117 Q HN 0.464 nan 8.270 nan 0.000 0.701 118 L N 0.599 121.812 121.223 -0.017 0.000 2.319 118 L HA 0.620 4.960 4.340 0.001 0.000 0.267 118 L C -1.972 174.837 176.870 -0.102 0.000 1.011 118 L CA -2.357 52.465 54.840 -0.030 0.000 0.818 118 L CB 1.223 43.299 42.059 0.029 0.000 1.316 118 L HN -0.196 nan 8.230 nan 0.000 0.432 119 P HA 0.035 nan 4.420 nan 0.000 0.272 119 P C 0.002 177.088 177.300 -0.358 0.000 1.223 119 P CA -0.204 62.748 63.100 -0.247 0.000 0.784 119 P CB 0.984 32.506 31.700 -0.297 0.000 0.923 120 A N 3.500 126.203 122.820 -0.194 0.000 1.972 120 A HA -0.122 4.198 4.320 0.001 0.000 0.219 120 A C 1.113 178.561 177.584 -0.227 0.000 1.169 120 A CA 1.284 53.244 52.037 -0.128 0.000 0.635 120 A CB -0.343 18.658 19.000 0.002 0.000 0.810 120 A HN 0.576 nan 8.150 nan 0.000 0.446 121 R N -2.750 117.541 120.500 -0.349 0.000 2.808 121 R HA 0.610 4.951 4.340 0.001 0.000 0.272 121 R C -1.847 174.120 176.300 -0.556 0.000 0.995 121 R CA -0.670 55.220 56.100 -0.349 0.000 0.917 121 R CB 1.303 31.575 30.300 -0.046 0.000 1.217 121 R HN 0.174 nan 8.270 nan 0.000 0.471 122 F N 0.667 120.672 119.950 0.092 0.000 2.449 122 F HA 0.513 5.040 4.527 0.001 0.000 0.342 122 F C 0.281 176.242 175.800 0.268 0.000 1.127 122 F CA -0.819 57.290 58.000 0.181 0.000 0.975 122 F CB 2.014 41.119 39.000 0.174 0.000 1.146 122 F HN 0.527 nan 8.300 nan 0.000 0.444 123 A N 2.435 125.465 122.820 0.350 0.000 2.328 123 A HA 0.611 4.932 4.320 0.001 0.000 0.284 123 A C 0.189 177.728 177.584 -0.075 0.000 1.160 123 A CA -0.470 51.657 52.037 0.149 0.000 0.818 123 A CB 0.220 19.270 19.000 0.083 0.000 1.087 123 A HN 0.706 nan 8.150 nan 0.000 0.504 124 S N 1.050 116.573 115.700 -0.296 0.000 2.584 124 S HA 0.113 4.584 4.470 0.001 0.000 0.270 124 S C 0.187 174.533 174.600 -0.424 0.000 1.346 124 S CA -0.114 57.635 58.200 -0.753 0.000 1.018 124 S CB 0.434 63.359 63.200 -0.458 0.000 0.899 124 S HN 0.838 nan 8.310 nan 0.000 0.542 125 D N 0.330 120.466 120.400 -0.439 0.000 2.425 125 D HA 0.321 4.962 4.640 0.001 0.000 0.247 125 D C 1.405 177.627 176.300 -0.129 0.000 1.147 125 D CA 0.338 54.216 54.000 -0.204 0.000 0.879 125 D CB 0.522 41.230 40.800 -0.153 0.000 1.179 125 D HN 0.446 nan 8.370 nan 0.000 0.456 126 G N 3.801 112.555 108.800 -0.077 0.000 2.469 126 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 126 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 126 G C 1.354 176.229 174.900 -0.041 0.000 1.150 126 G CA 0.618 45.689 45.100 -0.049 0.000 0.763 126 G HN 0.584 nan 8.290 nan 0.000 0.561 127 I N 0.853 121.400 120.570 -0.039 0.000 2.315 127 I HA -0.022 4.149 4.170 0.001 0.000 0.248 127 I C 2.796 178.895 176.117 -0.031 0.000 1.117 127 I CA 0.466 61.749 61.300 -0.028 0.000 1.404 127 I CB -1.224 36.763 38.000 -0.022 0.000 1.071 127 I HN 0.163 nan 8.210 nan 0.000 0.419 128 L N -0.108 121.087 121.223 -0.047 0.000 2.141 128 L HA -0.136 4.204 4.340 0.001 0.000 0.209 128 L C 2.534 179.380 176.870 -0.040 0.000 1.094 128 L CA 1.065 55.879 54.840 -0.045 0.000 0.763 128 L CB -0.368 41.651 42.059 -0.067 0.000 0.908 128 L HN 0.128 nan 8.230 nan 0.000 0.437 129 I N -0.614 119.924 120.570 -0.053 0.000 2.252 129 I HA -0.211 3.959 4.170 0.001 0.000 0.245 129 I C 2.579 178.686 176.117 -0.016 0.000 1.102 129 I CA 0.947 62.225 61.300 -0.037 0.000 1.385 129 I CB -0.218 37.756 38.000 -0.043 0.000 1.064 129 I HN 0.212 nan 8.210 nan 0.000 0.414 130 E N 0.963 121.153 120.200 -0.017 0.000 2.110 130 E HA -0.193 4.158 4.350 0.001 0.000 0.193 130 E C 2.350 178.948 176.600 -0.002 0.000 0.988 130 E CA 1.397 57.793 56.400 -0.008 0.000 0.804 130 E CB -0.344 29.350 29.700 -0.010 0.000 0.745 130 E HN 0.486 nan 8.360 nan 0.000 0.458 131 A N 1.598 124.416 122.820 -0.004 0.000 1.908 131 A HA -0.173 4.147 4.320 0.001 0.000 0.218 131 A C 2.447 180.041 177.584 0.017 0.000 1.181 131 A CA 2.352 54.391 52.037 0.003 0.000 0.627 131 A CB -0.665 18.336 19.000 0.001 0.000 0.818 131 A HN 0.281 nan 8.150 nan 0.000 0.445 132 A N -0.422 122.408 122.820 0.017 0.000 1.902 132 A HA -0.175 4.145 4.320 0.001 0.000 0.217 132 A C 2.134 179.743 177.584 0.043 0.000 1.181 132 A CA 1.811 53.868 52.037 0.034 0.000 0.623 132 A CB -0.428 18.585 19.000 0.022 0.000 0.818 132 A HN 0.538 nan 8.150 nan 0.000 0.443 133 K N -0.628 119.788 120.400 0.026 0.000 2.097 133 K HA -0.118 4.202 4.320 0.001 0.000 0.205 133 K C 2.305 178.921 176.600 0.027 0.000 1.050 133 K CA 1.372 57.675 56.287 0.027 0.000 0.938 133 K CB -0.185 32.324 32.500 0.015 0.000 0.718 133 K HN 0.443 nan 8.250 nan 0.000 0.442 134 R N 0.504 121.014 120.500 0.017 0.000 2.073 134 R HA -0.085 4.256 4.340 0.001 0.000 0.234 134 R C 2.445 178.749 176.300 0.008 0.000 1.134 134 R CA 1.277 57.380 56.100 0.005 0.000 0.952 134 R CB -0.461 29.836 30.300 -0.005 0.000 0.850 134 R HN 0.156 nan 8.270 nan 0.000 0.433 135 A N 1.569 124.410 122.820 0.035 0.000 1.908 135 A HA -0.175 4.146 4.320 0.001 0.000 0.218 135 A C 2.418 180.087 177.584 0.142 0.000 1.181 135 A CA 1.846 53.924 52.037 0.069 0.000 0.627 135 A CB -0.758 18.328 19.000 0.143 0.000 0.818 135 A HN 0.421 nan 8.150 nan 0.000 0.445 136 A N -0.289 122.632 122.820 0.167 0.000 1.978 136 A HA -0.176 4.145 4.320 0.001 0.000 0.220 136 A C 2.181 179.863 177.584 0.163 0.000 1.170 136 A CA 1.487 53.659 52.037 0.225 0.000 0.636 136 A CB -0.446 18.628 19.000 0.124 0.000 0.810 136 A HN 0.577 nan 8.150 nan 0.000 0.448 137 R N -0.522 120.012 120.500 0.056 0.000 2.276 137 R HA -0.045 4.296 4.340 0.001 0.000 0.203 137 R C 2.019 178.289 176.300 -0.050 0.000 1.017 137 R CA 1.366 57.474 56.100 0.014 0.000 1.010 137 R CB -0.448 29.850 30.300 -0.003 0.000 0.900 137 R HN 0.746 nan 8.270 nan 0.000 0.469 138 T N -1.979 112.479 114.554 -0.159 0.000 3.088 138 T HA 0.015 4.366 4.350 0.001 0.000 0.259 138 T C 0.458 174.879 174.700 -0.466 0.000 1.122 138 T CA 0.298 62.189 62.100 -0.348 0.000 1.095 138 T CB -0.048 68.525 68.868 -0.490 0.000 0.930 138 T HN -0.063 nan 8.240 nan 0.000 0.508 139 F N 2.518 122.467 119.950 -0.002 0.000 2.384 139 F HA 0.440 4.967 4.527 0.001 0.000 0.359 139 F C 0.623 176.422 175.800 -0.002 0.000 1.143 139 F CA -1.575 56.424 58.000 -0.002 0.000 1.216 139 F CB 0.236 39.235 39.000 -0.001 0.000 1.512 139 F HN 0.130 nan 8.300 nan 0.000 0.573 140 E N 1.491 121.747 120.200 0.093 0.000 2.366 140 E HA 0.280 4.630 4.350 0.001 0.000 0.266 140 E C 1.180 177.821 176.600 0.067 0.000 1.015 140 E CA 0.922 57.355 56.400 0.055 0.000 0.906 140 E CB 0.686 30.397 29.700 0.019 0.000 0.979 140 E HN 0.925 nan 8.360 nan 0.000 0.443 141 G N 3.129 111.962 108.800 0.054 0.000 2.336 141 G HA2 -0.360 3.601 3.960 0.001 0.000 0.233 141 G HA3 -0.360 3.601 3.960 0.001 0.000 0.233 141 G C 0.494 175.424 174.900 0.051 0.000 1.053 141 G CA 0.048 45.175 45.100 0.044 0.000 0.625 141 G HN 0.868 nan 8.290 nan 0.000 0.511 142 A N 0.617 123.487 122.820 0.083 0.000 2.547 142 A HA 0.593 4.914 4.320 0.001 0.000 0.233 142 A C 0.983 178.588 177.584 0.033 0.000 1.067 142 A CA 1.358 53.431 52.037 0.060 0.000 0.763 142 A CB 0.186 19.241 19.000 0.092 0.000 1.007 142 A HN 2.189 nan 8.150 nan 0.000 0.506 143 A N 1.838 124.660 122.820 0.003 0.000 2.343 143 A HA 0.547 4.868 4.320 0.001 0.000 0.305 143 A C -0.358 177.222 177.584 -0.006 0.000 1.308 143 A CA -0.304 51.731 52.037 -0.003 0.000 0.949 143 A CB -0.252 18.739 19.000 -0.015 0.000 1.148 143 A HN 1.149 nan 8.150 nan 0.000 0.545 144 V N 3.484 123.403 119.914 0.009 0.000 2.638 144 V HA 0.462 4.582 4.120 0.001 0.000 0.306 144 V C -0.163 175.939 176.094 0.013 0.000 1.052 144 V CA -0.656 61.650 62.300 0.010 0.000 0.885 144 V CB 1.682 33.522 31.823 0.029 0.000 0.999 144 V HN 0.984 nan 8.190 nan 0.000 0.424 145 E N 2.459 122.664 120.200 0.009 0.000 2.355 145 E HA 0.662 5.013 4.350 0.001 0.000 0.261 145 E C -1.317 175.292 176.600 0.014 0.000 0.943 145 E CA -0.938 55.468 56.400 0.011 0.000 0.806 145 E CB 2.857 32.561 29.700 0.008 0.000 1.286 145 E HN 0.660 nan 8.360 nan 0.000 0.424 146 Q N -0.431 119.378 119.800 0.016 0.000 2.394 146 Q HA 0.701 5.042 4.340 0.001 0.000 0.273 146 Q C -0.365 175.648 176.000 0.021 0.000 1.089 146 Q CA -0.787 55.026 55.803 0.017 0.000 0.812 146 Q CB 2.595 31.342 28.738 0.015 0.000 1.353 146 Q HN 0.752 nan 8.270 nan 0.000 0.438 147 G N 0.439 109.254 108.800 0.025 0.000 2.398 147 G HA2 0.166 4.126 3.960 0.001 0.000 0.251 147 G HA3 0.166 4.126 3.960 0.001 0.000 0.251 147 G C -2.206 172.717 174.900 0.038 0.000 1.277 147 G CA -1.019 44.100 45.100 0.032 0.000 0.927 147 G HN 0.438 nan 8.290 nan 0.000 0.477 148 L N 1.047 122.296 121.223 0.043 0.000 2.319 148 L HA 0.771 5.112 4.340 0.001 0.000 0.280 148 L C -0.175 176.705 176.870 0.017 0.000 1.099 148 L CA -0.326 54.539 54.840 0.043 0.000 0.828 148 L CB 0.376 42.473 42.059 0.063 0.000 1.150 148 L HN 0.417 nan 8.230 nan 0.000 0.442 149 I N 6.008 126.584 120.570 0.010 0.000 2.433 149 I HA 0.456 4.626 4.170 0.001 0.000 0.292 149 I C -0.506 175.578 176.117 -0.054 0.000 1.001 149 I CA -0.933 60.362 61.300 -0.007 0.000 1.119 149 I CB 1.970 39.985 38.000 0.024 0.000 1.289 149 I HN 0.508 nan 8.210 nan 0.000 0.438 150 V N 2.033 121.896 119.914 -0.086 0.000 2.919 150 V HA 0.790 4.910 4.120 0.001 0.000 0.316 150 V C -0.251 175.866 176.094 0.040 0.000 1.077 150 V CA -0.293 61.930 62.300 -0.128 0.000 0.977 150 V CB 1.838 33.454 31.823 -0.346 0.000 1.039 150 V HN 0.713 nan 8.190 nan 0.000 0.441 151 S N 0.835 116.554 115.700 0.033 0.000 2.569 151 S HA 0.998 5.469 4.470 0.001 0.000 0.280 151 S C -0.043 174.462 174.600 -0.159 0.000 1.111 151 S CA -0.135 58.084 58.200 0.032 0.000 0.887 151 S CB 1.794 64.963 63.200 -0.052 0.000 1.095 151 S HN 1.650 nan 8.310 nan 0.000 0.476 152 G N -0.078 108.625 108.800 -0.162 0.000 2.623 152 G HA2 0.492 4.453 3.960 0.001 0.000 0.290 152 G HA3 0.492 4.453 3.960 0.001 0.000 0.290 152 G C -1.654 173.224 174.900 -0.036 0.000 1.437 152 G CA -0.588 44.312 45.100 -0.333 0.000 0.798 152 G HN 0.500 nan 8.290 nan 0.000 0.488 153 D N 0.389 120.782 120.400 -0.013 0.000 2.870 153 D HA 0.191 4.832 4.640 0.001 0.000 0.241 153 D C 0.739 177.088 176.300 0.082 0.000 1.234 153 D CA 0.082 54.106 54.000 0.041 0.000 0.844 153 D CB -0.136 40.679 40.800 0.026 0.000 1.051 153 D HN 0.534 nan 8.370 nan 0.000 0.469 154 R N -1.143 119.434 120.500 0.129 0.000 2.668 154 R HA 0.351 4.692 4.340 0.001 0.000 0.272 154 R C -1.091 175.330 176.300 0.202 0.000 1.019 154 R CA -0.917 55.285 56.100 0.169 0.000 0.894 154 R CB 0.542 30.954 30.300 0.186 0.000 1.228 154 R HN -0.154 nan 8.270 nan 0.000 0.460 155 F N 2.780 122.750 119.950 0.034 0.000 2.444 155 F HA 0.281 4.808 4.527 0.001 0.000 0.360 155 F C -0.436 175.425 175.800 0.102 0.000 1.106 155 F CA -0.376 57.620 58.000 -0.006 0.000 1.170 155 F CB 1.063 39.982 39.000 -0.134 0.000 1.113 155 F HN 0.256 nan 8.300 nan 0.000 0.521 156 V N 7.648 127.333 119.914 -0.381 0.000 2.455 156 V HA 0.151 4.272 4.120 0.001 0.000 0.273 156 V C 0.186 176.135 176.094 -0.241 0.000 1.045 156 V CA -0.266 61.917 62.300 -0.195 0.000 0.976 156 V CB 0.509 32.217 31.823 -0.191 0.000 0.993 156 V HN 0.817 nan 8.190 nan 0.000 0.475 157 H N 1.945 120.919 119.070 -0.161 0.000 3.083 157 H HA 0.456 5.012 4.556 0.001 0.000 0.217 157 H C -0.680 174.646 175.328 -0.004 0.000 1.397 157 H CA -0.187 55.825 56.048 -0.061 0.000 1.248 157 H CB 0.589 30.433 29.762 0.135 0.000 2.199 157 H HN 0.530 nan 8.280 nan 0.000 0.521 158 S N 0.147 115.747 115.700 -0.166 0.000 2.603 158 S HA 0.333 4.804 4.470 0.001 0.000 0.274 158 S C 0.492 175.032 174.600 -0.100 0.000 1.168 158 S CA -0.158 57.935 58.200 -0.179 0.000 0.963 158 S CB 1.663 64.733 63.200 -0.218 0.000 1.078 158 S HN 0.277 nan 8.310 nan 0.000 0.477 159 S N 2.953 118.608 115.700 -0.075 0.000 2.419 159 S HA -0.053 4.418 4.470 0.001 0.000 0.233 159 S C 1.504 176.066 174.600 -0.062 0.000 1.016 159 S CA 0.922 59.088 58.200 -0.057 0.000 0.974 159 S CB -0.143 63.033 63.200 -0.040 0.000 0.786 159 S HN 0.754 nan 8.310 nan 0.000 0.492 160 E N 0.503 120.663 120.200 -0.068 0.000 2.318 160 E HA 0.089 4.440 4.350 0.001 0.000 0.193 160 E C 2.223 178.781 176.600 -0.070 0.000 0.998 160 E CA 0.408 56.768 56.400 -0.066 0.000 0.859 160 E CB -0.371 29.295 29.700 -0.058 0.000 0.812 160 E HN 0.521 nan 8.360 nan 0.000 0.492 161 G N 1.149 109.905 108.800 -0.074 0.000 2.418 161 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 161 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 161 G C 1.784 176.633 174.900 -0.085 0.000 1.158 161 G CA 0.762 45.823 45.100 -0.065 0.000 0.771 161 G HN 0.151 nan 8.290 nan 0.000 0.545 162 V N 1.635 121.495 119.914 -0.091 0.000 2.295 162 V HA -0.137 3.983 4.120 0.001 0.000 0.246 162 V C 3.342 179.386 176.094 -0.083 0.000 1.049 162 V CA 1.946 64.192 62.300 -0.091 0.000 1.024 162 V CB -0.965 30.812 31.823 -0.077 0.000 0.648 162 V HN 0.491 nan 8.190 nan 0.000 0.447 163 A N 0.533 123.304 122.820 -0.082 0.000 1.881 163 A HA -0.380 3.941 4.320 0.001 0.000 0.219 163 A C 2.254 179.760 177.584 -0.130 0.000 1.215 163 A CA 2.679 54.660 52.037 -0.093 0.000 0.648 163 A CB -0.733 18.215 19.000 -0.087 0.000 0.832 163 A HN 0.728 nan 8.150 nan 0.000 0.455 164 E N -0.206 119.909 120.200 -0.142 0.000 2.110 164 E HA -0.160 4.190 4.350 0.001 0.000 0.193 164 E C 1.805 178.269 176.600 -0.228 0.000 0.988 164 E CA 1.440 57.705 56.400 -0.225 0.000 0.804 164 E CB -0.373 29.235 29.700 -0.155 0.000 0.745 164 E HN 0.653 nan 8.360 nan 0.000 0.458 165 I N 0.536 121.062 120.570 -0.072 0.000 2.163 165 I HA -0.277 3.893 4.170 0.001 0.000 0.243 165 I C 2.792 178.969 176.117 0.100 0.000 1.085 165 I CA 1.376 62.720 61.300 0.074 0.000 1.347 165 I CB -0.327 37.646 38.000 -0.045 0.000 1.044 165 I HN 0.125 nan 8.210 nan 0.000 0.408 166 R N 0.741 121.237 120.500 -0.007 0.000 2.127 166 R HA -0.221 4.120 4.340 0.001 0.000 0.238 166 R C 2.318 178.576 176.300 -0.070 0.000 1.134 166 R CA 1.359 57.458 56.100 -0.002 0.000 0.975 166 R CB -0.312 29.967 30.300 -0.035 0.000 0.865 166 R HN 0.378 nan 8.270 nan 0.000 0.447 167 K N 0.231 120.508 120.400 -0.204 0.000 2.097 167 K HA -0.193 4.128 4.320 0.001 0.000 0.206 167 K C 1.326 177.703 176.600 -0.372 0.000 1.049 167 K CA 1.754 57.847 56.287 -0.324 0.000 0.933 167 K CB -0.050 32.154 32.500 -0.494 0.000 0.717 167 K HN 0.408 nan 8.250 nan 0.000 0.442 168 H N -1.963 116.920 119.070 -0.313 0.000 2.497 168 H HA 0.079 4.635 4.556 0.001 0.000 0.282 168 H C -0.179 174.696 175.328 -0.755 0.000 1.003 168 H CA 0.509 56.181 56.048 -0.626 0.000 1.307 168 H CB 0.357 29.565 29.762 -0.922 0.000 1.437 168 H HN 0.049 nan 8.280 nan 0.000 0.544 169 F N -0.202 119.795 119.950 0.078 0.000 2.769 169 F HA 0.271 4.799 4.527 0.001 0.000 0.358 169 F C -2.097 173.718 175.800 0.025 0.000 1.285 169 F CA -2.310 55.735 58.000 0.074 0.000 1.199 169 F CB 1.542 40.607 39.000 0.108 0.000 1.558 169 F HN -0.083 nan 8.300 nan 0.000 0.583 170 P HA -0.207 nan 4.420 nan 0.000 0.218 170 P C 1.301 178.644 177.300 0.072 0.000 1.148 170 P CA 1.422 64.557 63.100 0.058 0.000 0.822 170 P CB 0.228 31.939 31.700 0.017 0.000 0.784 171 E N -0.161 120.097 120.200 0.097 0.000 2.476 171 E HA 0.020 4.371 4.350 0.001 0.000 0.191 171 E C 0.422 177.070 176.600 0.080 0.000 1.064 171 E CA -0.190 56.255 56.400 0.076 0.000 0.866 171 E CB -0.721 29.023 29.700 0.075 0.000 0.952 171 E HN 0.033 nan 8.360 nan 0.000 0.492 172 V N 2.057 122.034 119.914 0.105 0.000 2.694 172 V HA -0.088 4.032 4.120 0.001 0.000 0.306 172 V C 0.909 177.023 176.094 0.033 0.000 1.054 172 V CA 0.471 62.814 62.300 0.072 0.000 1.161 172 V CB 0.817 32.684 31.823 0.074 0.000 0.916 172 V HN 0.167 nan 8.190 nan 0.000 0.490 173 K N 4.855 125.267 120.400 0.019 0.000 2.365 173 K HA 0.479 4.800 4.320 0.001 0.000 0.195 173 K C 0.194 176.794 176.600 0.001 0.000 1.079 173 K CA 0.937 57.230 56.287 0.011 0.000 0.979 173 K CB 1.148 33.657 32.500 0.015 0.000 0.929 173 K HN 0.806 nan 8.250 nan 0.000 0.523 174 A N 0.639 123.456 122.820 -0.004 0.000 2.610 174 A HA 0.575 4.895 4.320 0.001 0.000 0.291 174 A C -1.687 175.887 177.584 -0.017 0.000 1.086 174 A CA -0.609 51.424 52.037 -0.007 0.000 0.677 174 A CB 1.842 20.846 19.000 0.008 0.000 1.278 174 A HN -0.101 nan 8.150 nan 0.000 0.414 175 V N 0.895 120.798 119.914 -0.018 0.000 2.709 175 V HA 0.878 4.998 4.120 0.001 0.000 0.308 175 V C -0.868 175.236 176.094 0.016 0.000 1.062 175 V CA 0.061 62.355 62.300 -0.010 0.000 0.901 175 V CB 1.779 33.558 31.823 -0.073 0.000 1.003 175 V HN 1.482 nan 8.190 nan 0.000 0.425 176 E N 5.352 125.586 120.200 0.057 0.000 2.166 176 E HA 0.504 4.854 4.350 0.001 0.000 0.223 176 E C -0.485 176.166 176.600 0.085 0.000 1.174 176 E CA -0.580 55.859 56.400 0.066 0.000 0.901 176 E CB 0.972 30.715 29.700 0.071 0.000 1.893 176 E HN 0.415 nan 8.360 nan 0.000 0.487 177 M N -0.527 119.119 119.600 0.078 0.000 2.300 177 M HA 0.356 4.837 4.480 0.001 0.000 0.313 177 M C -0.039 176.289 176.300 0.047 0.000 0.988 177 M CA 0.290 55.632 55.300 0.070 0.000 1.012 177 M CB 0.641 33.293 32.600 0.085 0.000 1.586 177 M HN 0.454 nan 8.290 nan 0.000 0.562 178 E N 0.176 120.396 120.200 0.034 0.000 2.467 178 E HA 0.289 4.640 4.350 0.001 0.000 0.213 178 E C 1.848 178.424 176.600 -0.039 0.000 0.823 178 E CA 0.567 56.975 56.400 0.013 0.000 1.233 178 E CB 0.085 29.807 29.700 0.036 0.000 1.233 178 E HN 0.300 nan 8.360 nan 0.000 0.585 179 A N 1.383 124.180 122.820 -0.038 0.000 1.908 179 A HA -0.084 4.237 4.320 0.001 0.000 0.218 179 A C 2.308 179.787 177.584 -0.176 0.000 1.181 179 A CA 1.977 53.975 52.037 -0.065 0.000 0.627 179 A CB -0.775 18.221 19.000 -0.006 0.000 0.818 179 A HN 0.254 nan 8.150 nan 0.000 0.445 180 A N -0.520 122.164 122.820 -0.227 0.000 2.014 180 A HA 0.282 4.603 4.320 0.001 0.000 0.218 180 A C 2.387 179.677 177.584 -0.490 0.000 1.163 180 A CA 1.680 53.450 52.037 -0.445 0.000 0.652 180 A CB -0.727 17.823 19.000 -0.749 0.000 0.808 180 A HN 0.949 nan 8.150 nan 0.000 0.449 181 A N 0.188 122.860 122.820 -0.247 0.000 1.897 181 A HA -0.015 4.306 4.320 0.001 0.000 0.215 181 A C 2.070 179.510 177.584 -0.241 0.000 1.181 181 A CA 1.355 53.313 52.037 -0.131 0.000 0.620 181 A CB -0.524 18.461 19.000 -0.025 0.000 0.821 181 A HN 0.472 nan 8.150 nan 0.000 0.443 182 I N -0.137 120.281 120.570 -0.252 0.000 2.179 182 I HA -0.285 3.885 4.170 0.001 0.000 0.242 182 I C 3.015 178.784 176.117 -0.579 0.000 1.088 182 I CA 1.066 62.187 61.300 -0.299 0.000 1.357 182 I CB -0.447 37.432 38.000 -0.201 0.000 1.051 182 I HN 0.356 nan 8.210 nan 0.000 0.409 183 A N 0.247 122.567 122.820 -0.834 0.000 1.873 183 A HA -0.330 3.991 4.320 0.001 0.000 0.218 183 A C 2.336 179.204 177.584 -1.193 0.000 1.193 183 A CA 2.224 53.411 52.037 -1.416 0.000 0.629 183 A CB -0.895 17.517 19.000 -0.979 0.000 0.826 183 A HN 0.545 nan 8.150 nan 0.000 0.447 184 Q N -1.124 117.976 119.800 -1.166 0.000 2.124 184 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 184 Q C 1.981 177.712 176.000 -0.449 0.000 0.977 184 Q CA 1.995 57.156 55.803 -1.071 0.000 0.850 184 Q CB -0.248 28.164 28.738 -0.543 0.000 0.901 184 Q HN 0.615 nan 8.270 nan 0.000 0.429 185 T N -0.276 114.066 114.554 -0.354 0.000 2.812 185 T HA -0.126 4.225 4.350 0.001 0.000 0.264 185 T C 1.881 176.489 174.700 -0.153 0.000 1.042 185 T CA 1.176 63.164 62.100 -0.186 0.000 1.140 185 T CB -0.340 68.438 68.868 -0.150 0.000 0.870 185 T HN 0.408 nan 8.240 nan 0.000 0.445 186 C N 0.885 120.046 119.300 -0.232 0.000 2.425 186 C HA -0.068 4.392 4.460 0.001 0.000 0.277 186 C C 2.575 177.561 174.990 -0.007 0.000 1.280 186 C CA 0.294 59.247 59.018 -0.107 0.000 1.744 186 C CB -1.292 26.382 27.740 -0.110 0.000 1.989 186 C HN 0.638 nan 8.230 nan 0.000 0.491 187 H N 0.690 119.679 119.070 -0.135 0.000 2.290 187 H HA -0.140 4.417 4.556 0.001 0.000 0.298 187 H C 2.131 177.469 175.328 0.017 0.000 1.087 187 H CA 1.772 57.829 56.048 0.015 0.000 1.291 187 H CB -0.191 29.602 29.762 0.051 0.000 1.369 187 H HN 0.445 nan 8.280 nan 0.000 0.492 188 Q N 0.383 120.247 119.800 0.106 0.000 2.226 188 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 188 Q C 2.107 178.099 176.000 -0.014 0.000 0.975 188 Q CA 0.737 56.576 55.803 0.061 0.000 0.866 188 Q CB 0.076 28.848 28.738 0.057 0.000 0.915 188 Q HN 0.537 nan 8.270 nan 0.000 0.440 189 L N 0.481 121.688 121.223 -0.026 0.000 2.741 189 L HA 0.140 4.481 4.340 0.001 0.000 0.237 189 L C -0.343 176.510 176.870 -0.029 0.000 1.178 189 L CA -0.163 54.660 54.840 -0.028 0.000 0.973 189 L CB -0.053 41.990 42.059 -0.026 0.000 1.255 189 L HN 0.099 nan 8.230 nan 0.000 0.498 190 E N 0.363 120.535 120.200 -0.048 0.000 2.269 190 E HA -0.181 4.169 4.350 0.001 0.000 0.223 190 E C -0.266 176.335 176.600 0.001 0.000 1.244 190 E CA 0.515 56.889 56.400 -0.042 0.000 0.713 190 E CB -1.129 28.544 29.700 -0.046 0.000 1.178 190 E HN 0.313 nan 8.360 nan 0.000 0.370 191 T N 1.042 115.618 114.554 0.035 0.000 2.829 191 T HA 0.446 4.797 4.350 0.001 0.000 0.280 191 T C -2.345 172.436 174.700 0.136 0.000 0.999 191 T CA -1.438 60.697 62.100 0.060 0.000 0.983 191 T CB 1.740 70.633 68.868 0.042 0.000 0.968 191 T HN -0.052 nan 8.240 nan 0.000 0.446 192 P HA 0.463 nan 4.420 nan 0.000 0.275 192 P C -1.072 176.330 177.300 0.170 0.000 1.228 192 P CA -0.443 62.717 63.100 0.101 0.000 0.786 192 P CB 0.448 32.158 31.700 0.016 0.000 0.927 193 F N 0.099 120.056 119.950 0.012 0.000 2.643 193 F HA 0.803 5.331 4.527 0.001 0.000 0.314 193 F C -1.763 174.047 175.800 0.016 0.000 1.096 193 F CA -1.369 56.635 58.000 0.006 0.000 0.953 193 F CB 1.313 40.310 39.000 -0.005 0.000 1.345 193 F HN 0.259 nan 8.300 nan 0.000 0.468 194 V N 2.765 122.702 119.914 0.038 0.000 3.087 194 V HA 0.606 4.726 4.120 0.001 0.000 0.306 194 V C -1.644 174.551 176.094 0.168 0.000 1.187 194 V CA -0.849 61.430 62.300 -0.034 0.000 0.999 194 V CB 2.302 34.085 31.823 -0.065 0.000 1.049 194 V HN 0.742 nan 8.190 nan 0.000 0.431 195 I N 6.260 126.926 120.570 0.160 0.000 2.354 195 I HA 0.506 4.677 4.170 0.001 0.000 0.292 195 I C -0.520 175.645 176.117 0.080 0.000 0.989 195 I CA -0.520 60.867 61.300 0.145 0.000 1.188 195 I CB 1.454 39.551 38.000 0.162 0.000 1.342 195 I HN 0.340 nan 8.210 nan 0.000 0.457 196 I N 6.581 127.190 120.570 0.064 0.000 2.418 196 I HA 0.481 4.652 4.170 0.001 0.000 0.287 196 I C 0.136 176.277 176.117 0.040 0.000 1.008 196 I CA -0.570 60.756 61.300 0.042 0.000 1.104 196 I CB 1.492 39.511 38.000 0.032 0.000 1.264 196 I HN 0.427 nan 8.210 nan 0.000 0.438 197 R N 3.682 124.202 120.500 0.033 0.000 2.837 197 R HA 0.902 5.242 4.340 0.001 0.000 0.271 197 R C -0.953 175.359 176.300 0.021 0.000 0.993 197 R CA -0.953 55.169 56.100 0.037 0.000 0.931 197 R CB 2.680 33.009 30.300 0.048 0.000 1.206 197 R HN 0.687 nan 8.270 nan 0.000 0.474 198 A N 0.935 123.770 122.820 0.025 0.000 2.413 198 A HA 0.601 4.921 4.320 0.001 0.000 0.307 198 A C -0.666 176.936 177.584 0.031 0.000 1.087 198 A CA -0.669 51.372 52.037 0.008 0.000 0.750 198 A CB 1.559 20.551 19.000 -0.014 0.000 1.296 198 A HN 0.320 nan 8.150 nan 0.000 0.423 199 V N 2.280 122.200 119.914 0.011 0.000 2.470 199 V HA 0.264 4.384 4.120 0.001 0.000 0.276 199 V C 1.191 177.308 176.094 0.038 0.000 1.040 199 V CA 0.986 63.300 62.300 0.022 0.000 1.008 199 V CB 0.845 32.660 31.823 -0.013 0.000 0.990 199 V HN 1.116 nan 8.190 nan 0.000 0.477 200 S N 1.921 117.692 115.700 0.119 0.000 2.526 200 S HA 0.292 4.763 4.470 0.001 0.000 0.220 200 S C 0.064 174.811 174.600 0.245 0.000 1.017 200 S CA 0.119 58.435 58.200 0.194 0.000 0.930 200 S CB -0.015 63.351 63.200 0.278 0.000 0.856 200 S HN 0.963 nan 8.310 nan 0.000 0.497 201 D N -1.276 119.227 120.400 0.172 0.000 2.808 201 D HA 0.338 4.978 4.640 0.001 0.000 0.294 201 D C -0.789 175.553 176.300 0.070 0.000 1.278 201 D CA -0.693 53.405 54.000 0.163 0.000 0.756 201 D CB 0.391 41.353 40.800 0.271 0.000 1.271 201 D HN -0.180 nan 8.370 nan 0.000 0.425 202 S N -0.599 115.130 115.700 0.049 0.000 2.602 202 S HA 0.535 5.006 4.470 0.001 0.000 0.240 202 S C 0.951 175.537 174.600 -0.023 0.000 0.992 202 S CA 0.079 58.283 58.200 0.006 0.000 0.971 202 S CB 0.194 63.397 63.200 0.005 0.000 0.855 202 S HN 1.227 nan 8.310 nan 0.000 0.481 203 A N 1.786 124.577 122.820 -0.048 0.000 2.847 203 A HA -0.221 4.100 4.320 0.001 0.000 0.263 203 A C 0.421 177.963 177.584 -0.070 0.000 1.391 203 A CA 1.367 53.323 52.037 -0.134 0.000 0.866 203 A CB -2.227 16.679 19.000 -0.157 0.000 1.057 203 A HN 0.660 nan 8.150 nan 0.000 0.673 204 D N -1.806 118.592 120.400 -0.004 0.000 2.589 204 D HA 0.536 5.177 4.640 0.001 0.000 0.268 204 D C 0.753 177.093 176.300 0.066 0.000 1.182 204 D CA -0.029 53.976 54.000 0.008 0.000 1.087 204 D CB -0.235 40.572 40.800 0.012 0.000 1.186 204 D HN 0.024 nan 8.370 nan 0.000 0.620 205 E N -1.111 119.120 120.200 0.052 0.000 2.338 205 E HA -0.022 4.329 4.350 0.001 0.000 0.197 205 E C 0.947 177.639 176.600 0.155 0.000 1.007 205 E CA 0.883 57.336 56.400 0.087 0.000 0.849 205 E CB -0.078 29.647 29.700 0.042 0.000 0.774 205 E HN 0.322 nan 8.360 nan 0.000 0.506 206 K N -0.369 120.114 120.400 0.138 0.000 2.410 206 K HA 0.270 4.590 4.320 0.001 0.000 0.200 206 K C 1.422 178.148 176.600 0.210 0.000 1.023 206 K CA 0.276 56.656 56.287 0.154 0.000 1.149 206 K CB 0.649 33.222 32.500 0.121 0.000 0.859 206 K HN 0.047 nan 8.250 nan 0.000 0.514 207 A N 2.301 125.272 122.820 0.253 0.000 1.972 207 A HA -0.216 4.105 4.320 0.001 0.000 0.219 207 A C 1.675 179.552 177.584 0.488 0.000 1.169 207 A CA 1.998 54.230 52.037 0.325 0.000 0.635 207 A CB -0.274 18.844 19.000 0.197 0.000 0.810 207 A HN 0.418 nan 8.150 nan 0.000 0.446 208 D N 1.240 121.888 120.400 0.414 0.000 2.097 208 D HA -0.208 4.432 4.640 0.001 0.000 0.197 208 D C 1.818 178.241 176.300 0.205 0.000 0.984 208 D CA 1.715 55.849 54.000 0.223 0.000 0.826 208 D CB -1.043 39.787 40.800 0.051 0.000 0.973 208 D HN 0.662 nan 8.370 nan 0.000 0.460 209 I N -1.586 119.087 120.570 0.173 0.000 2.439 209 I HA -0.097 4.074 4.170 0.001 0.000 0.251 209 I C 2.399 178.602 176.117 0.144 0.000 1.139 209 I CA 1.125 62.496 61.300 0.118 0.000 1.438 209 I CB -0.449 37.601 38.000 0.082 0.000 1.085 209 I HN -0.017 nan 8.210 nan 0.000 0.427 210 S N 1.470 117.313 115.700 0.239 0.000 2.356 210 S HA -0.235 4.236 4.470 0.001 0.000 0.223 210 S C 2.006 176.816 174.600 0.350 0.000 1.032 210 S CA 1.633 60.037 58.200 0.340 0.000 1.005 210 S CB -0.697 62.716 63.200 0.355 0.000 0.867 210 S HN 0.591 nan 8.310 nan 0.000 0.449 211 F N 2.595 122.678 119.950 0.223 0.000 2.091 211 F HA -0.152 4.376 4.527 0.001 0.000 0.299 211 F C 2.016 177.856 175.800 0.066 0.000 1.103 211 F CA 2.235 60.344 58.000 0.183 0.000 1.228 211 F CB -0.621 38.505 39.000 0.210 0.000 0.984 211 F HN 0.229 nan 8.300 nan 0.000 0.477 212 D N 0.046 120.491 120.400 0.076 0.000 2.149 212 D HA -0.215 4.425 4.640 0.001 0.000 0.198 212 D C 2.157 178.323 176.300 -0.223 0.000 0.990 212 D CA 1.600 55.550 54.000 -0.083 0.000 0.839 212 D CB -0.370 40.424 40.800 -0.010 0.000 0.948 212 D HN 0.548 nan 8.370 nan 0.000 0.460 213 E N -1.148 118.889 120.200 -0.273 0.000 2.122 213 E HA -0.057 4.294 4.350 0.001 0.000 0.190 213 E C 0.927 177.158 176.600 -0.615 0.000 0.977 213 E CA 0.398 56.477 56.400 -0.535 0.000 0.820 213 E CB 0.183 29.374 29.700 -0.849 0.000 0.770 213 E HN 0.163 nan 8.360 nan 0.000 0.462 214 F N -0.075 119.806 119.950 -0.115 0.000 2.678 214 F HA 0.126 4.653 4.527 0.001 0.000 0.305 214 F C 1.373 177.070 175.800 -0.173 0.000 1.090 214 F CA -0.306 57.631 58.000 -0.104 0.000 1.272 214 F CB 0.194 39.171 39.000 -0.039 0.000 1.060 214 F HN 0.055 nan 8.300 nan 0.000 0.576 215 L N 1.952 123.036 121.223 -0.233 0.000 2.013 215 L HA -0.239 4.101 4.340 0.001 0.000 0.212 215 L C 2.512 179.294 176.870 -0.147 0.000 1.073 215 L CA 2.133 56.761 54.840 -0.354 0.000 0.753 215 L CB -0.805 40.810 42.059 -0.740 0.000 0.890 215 L HN 0.238 nan 8.230 nan 0.000 0.432 216 K N -2.208 118.120 120.400 -0.120 0.000 2.103 216 K HA -0.148 4.172 4.320 0.001 0.000 0.207 216 K C 1.761 178.349 176.600 -0.020 0.000 1.048 216 K CA 1.960 58.208 56.287 -0.065 0.000 0.930 216 K CB -1.053 31.408 32.500 -0.065 0.000 0.716 216 K HN 0.327 nan 8.250 nan 0.000 0.444 217 T N 1.178 115.749 114.554 0.028 0.000 2.770 217 T HA -0.004 4.346 4.350 0.001 0.000 0.263 217 T C 2.189 176.897 174.700 0.013 0.000 1.039 217 T CA 1.290 63.418 62.100 0.047 0.000 1.142 217 T CB -0.314 68.634 68.868 0.134 0.000 0.868 217 T HN 0.462 nan 8.240 nan 0.000 0.435 218 A N 1.480 124.314 122.820 0.024 0.000 1.933 218 A HA 0.128 4.449 4.320 0.001 0.000 0.218 218 A C 2.601 180.184 177.584 -0.002 0.000 1.175 218 A CA 1.891 53.934 52.037 0.010 0.000 0.628 218 A CB -1.071 17.954 19.000 0.043 0.000 0.814 218 A HN 0.500 nan 8.150 nan 0.000 0.444 219 A N -0.090 122.727 122.820 -0.005 0.000 1.877 219 A HA 0.168 4.488 4.320 0.001 0.000 0.216 219 A C 2.544 180.117 177.584 -0.019 0.000 1.186 219 A CA 2.155 54.190 52.037 -0.004 0.000 0.620 219 A CB -1.144 17.849 19.000 -0.011 0.000 0.822 219 A HN 1.071 nan 8.150 nan 0.000 0.443 220 A N 0.431 123.235 122.820 -0.027 0.000 1.865 220 A HA -0.247 4.073 4.320 0.001 0.000 0.217 220 A C 1.932 179.475 177.584 -0.067 0.000 1.191 220 A CA 2.087 54.102 52.037 -0.037 0.000 0.623 220 A CB -0.759 18.223 19.000 -0.030 0.000 0.826 220 A HN 0.549 nan 8.150 nan 0.000 0.444 221 N N -0.213 118.436 118.700 -0.085 0.000 2.120 221 N HA -0.106 4.634 4.740 0.001 0.000 0.188 221 N C 2.030 177.447 175.510 -0.156 0.000 1.024 221 N CA 1.491 54.448 53.050 -0.155 0.000 0.852 221 N CB -0.610 37.794 38.487 -0.138 0.000 1.003 221 N HN 0.472 nan 8.380 nan 0.000 0.424 222 S N 0.344 115.995 115.700 -0.082 0.000 2.356 222 S HA -0.047 4.423 4.470 0.001 0.000 0.223 222 S C 1.968 176.541 174.600 -0.046 0.000 1.032 222 S CA 1.299 59.467 58.200 -0.054 0.000 1.005 222 S CB -0.338 62.856 63.200 -0.011 0.000 0.867 222 S HN 0.400 nan 8.310 nan 0.000 0.449 223 A N 1.205 124.004 122.820 -0.035 0.000 1.883 223 A HA -0.140 4.180 4.320 0.001 0.000 0.217 223 A C 2.105 179.681 177.584 -0.015 0.000 1.186 223 A CA 1.869 53.896 52.037 -0.017 0.000 0.624 223 A CB -0.604 18.387 19.000 -0.015 0.000 0.822 223 A HN 0.633 nan 8.150 nan 0.000 0.444 224 K N -1.562 118.807 120.400 -0.053 0.000 2.097 224 K HA -0.096 4.225 4.320 0.001 0.000 0.205 224 K C 2.038 178.666 176.600 0.047 0.000 1.050 224 K CA 1.572 57.852 56.287 -0.013 0.000 0.938 224 K CB -0.242 32.196 32.500 -0.102 0.000 0.718 224 K HN 0.459 nan 8.250 nan 0.000 0.442 225 M N 0.711 120.250 119.600 -0.102 0.000 2.117 225 M HA -0.145 4.336 4.480 0.001 0.000 0.262 225 M C 1.827 178.185 176.300 0.096 0.000 1.065 225 M CA 1.514 56.829 55.300 0.026 0.000 1.114 225 M CB -0.013 32.544 32.600 -0.070 0.000 1.361 225 M HN -0.094 nan 8.290 nan 0.000 0.408 226 V N 0.227 120.168 119.914 0.045 0.000 2.427 226 V HA -0.208 3.913 4.120 0.001 0.000 0.248 226 V C 2.534 178.660 176.094 0.053 0.000 1.051 226 V CA 1.704 64.031 62.300 0.045 0.000 1.048 226 V CB -1.591 30.249 31.823 0.028 0.000 0.666 226 V HN 0.629 nan 8.190 nan 0.000 0.456 227 A N 0.056 122.913 122.820 0.061 0.000 1.933 227 A HA -0.245 4.076 4.320 0.001 0.000 0.218 227 A C 2.196 179.823 177.584 0.071 0.000 1.175 227 A CA 2.039 54.110 52.037 0.057 0.000 0.628 227 A CB -0.417 18.618 19.000 0.058 0.000 0.814 227 A HN 0.572 nan 8.150 nan 0.000 0.444 228 E N 0.321 120.594 120.200 0.122 0.000 2.072 228 E HA -0.084 4.267 4.350 0.001 0.000 0.190 228 E C 1.697 178.335 176.600 0.063 0.000 0.982 228 E CA 1.128 57.588 56.400 0.099 0.000 0.803 228 E CB -0.402 29.393 29.700 0.159 0.000 0.755 228 E HN 0.618 nan 8.360 nan 0.000 0.453 229 I N -0.075 120.540 120.570 0.075 0.000 2.194 229 I HA -0.295 3.876 4.170 0.001 0.000 0.246 229 I C 2.183 178.316 176.117 0.027 0.000 1.093 229 I CA 0.992 62.320 61.300 0.046 0.000 1.355 229 I CB -0.338 37.689 38.000 0.045 0.000 1.046 229 I HN 0.066 nan 8.210 nan 0.000 0.413 230 V N 0.922 120.851 119.914 0.026 0.000 2.332 230 V HA -0.297 3.823 4.120 0.001 0.000 0.248 230 V C 2.255 178.354 176.094 0.008 0.000 1.055 230 V CA 1.878 64.186 62.300 0.013 0.000 1.038 230 V CB -0.697 31.133 31.823 0.010 0.000 0.651 230 V HN 0.417 nan 8.190 nan 0.000 0.450 231 K N 0.122 120.528 120.400 0.010 0.000 2.442 231 K HA -0.039 4.281 4.320 0.001 0.000 0.198 231 K C 1.700 178.298 176.600 -0.003 0.000 1.042 231 K CA 1.199 57.487 56.287 0.002 0.000 0.958 231 K CB -0.104 32.396 32.500 -0.001 0.000 0.766 231 K HN 0.407 nan 8.250 nan 0.000 0.474 232 S N 0.374 116.074 115.700 0.001 0.000 2.557 232 S HA 0.203 4.674 4.470 0.001 0.000 0.223 232 S C 0.405 175.003 174.600 -0.003 0.000 0.969 232 S CA -0.222 57.976 58.200 -0.003 0.000 0.927 232 S CB 0.217 63.417 63.200 -0.001 0.000 0.806 232 S HN 0.095 nan 8.310 nan 0.000 0.489 233 L N 0.000 121.222 121.223 -0.002 0.000 2.949 233 L HA 0.000 4.341 4.340 0.001 0.000 0.249 233 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 233 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502