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 1pkd_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.642 174.600 0.070 0.000 1.055 0 S CA 0.000 58.223 58.200 0.038 0.000 1.107 0 S CB 0.000 63.260 63.200 0.099 0.000 0.593 1 M N 2.396 121.991 119.600 -0.008 0.000 2.319 1 M HA 0.140 4.620 4.480 -0.000 0.000 0.265 1 M C 2.072 178.353 176.300 -0.032 0.000 1.068 1 M CA 1.132 56.394 55.300 -0.064 0.000 1.118 1 M CB -1.231 31.233 32.600 -0.228 0.000 1.395 1 M HN 0.555 nan 8.290 nan 0.000 0.435 2 E N 0.446 120.619 120.200 -0.045 0.000 2.114 2 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 2 E C 0.919 177.466 176.600 -0.088 0.000 1.008 2 E CA 1.259 57.624 56.400 -0.058 0.000 0.810 2 E CB 0.021 29.687 29.700 -0.056 0.000 0.739 2 E HN 0.492 nan 8.360 nan 0.000 0.456 3 N N -0.492 118.118 118.700 -0.150 0.000 2.336 3 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 3 N C -0.802 174.445 175.510 -0.437 0.000 1.113 3 N CA 0.283 53.157 53.050 -0.293 0.000 0.858 3 N CB 0.231 38.490 38.487 -0.380 0.000 0.970 3 N HN 0.019 nan 8.380 nan 0.000 0.471 4 F N 0.971 120.860 119.950 -0.102 0.000 2.411 4 F HA 0.290 4.816 4.527 -0.000 0.000 0.352 4 F C 0.583 176.322 175.800 -0.101 0.000 1.123 4 F CA -0.991 56.949 58.000 -0.101 0.000 1.044 4 F CB 1.460 40.386 39.000 -0.125 0.000 1.135 4 F HN -0.251 nan 8.300 nan 0.000 0.461 5 Q N 4.232 124.087 119.800 0.090 0.000 2.331 5 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 5 Q C -0.731 175.288 176.000 0.031 0.000 0.957 5 Q CA -0.388 55.432 55.803 0.027 0.000 0.923 5 Q CB 0.736 29.472 28.738 -0.002 0.000 1.212 5 Q HN 0.440 nan 8.270 nan 0.000 0.443 6 K N 2.647 123.040 120.400 -0.011 0.000 2.368 6 K HA 0.121 4.441 4.320 -0.000 0.000 0.282 6 K C 0.056 176.663 176.600 0.012 0.000 1.035 6 K CA -0.177 56.096 56.287 -0.023 0.000 0.973 6 K CB 1.072 33.489 32.500 -0.139 0.000 0.957 6 K HN 0.486 nan 8.250 nan 0.000 0.474 7 V N 1.897 121.834 119.914 0.040 0.000 3.048 7 V HA -0.008 4.112 4.120 -0.000 0.000 0.241 7 V C 0.118 176.249 176.094 0.062 0.000 1.129 7 V CA 0.718 63.036 62.300 0.029 0.000 1.128 7 V CB -0.116 31.700 31.823 -0.011 0.000 0.849 7 V HN 0.996 nan 8.190 nan 0.000 0.475 8 E N -0.520 119.750 120.200 0.117 0.000 2.405 8 E HA 0.185 4.535 4.350 -0.000 0.000 0.283 8 E C -1.227 175.485 176.600 0.187 0.000 1.140 8 E CA -0.795 55.685 56.400 0.135 0.000 0.904 8 E CB 1.115 30.864 29.700 0.082 0.000 1.209 8 E HN -0.030 nan 8.360 nan 0.000 0.428 9 K N 2.961 123.445 120.400 0.141 0.000 2.322 9 K HA 0.238 4.558 4.320 -0.000 0.000 0.283 9 K C 0.670 177.255 176.600 -0.025 0.000 1.042 9 K CA -0.049 56.221 56.287 -0.029 0.000 0.958 9 K CB 0.518 32.960 32.500 -0.096 0.000 0.984 9 K HN 0.644 nan 8.250 nan 0.000 0.473 10 I N -0.012 120.525 120.570 -0.056 0.000 4.327 10 I HA 0.393 4.562 4.170 -0.000 0.000 0.331 10 I C 0.539 176.635 176.117 -0.033 0.000 1.348 10 I CA -0.553 60.749 61.300 0.005 0.000 1.152 10 I CB 1.015 39.073 38.000 0.095 0.000 1.151 10 I HN 0.566 nan 8.210 nan 0.000 0.410 11 G N 1.133 109.877 108.800 -0.094 0.000 2.451 11 G HA2 0.554 4.514 3.960 -0.000 0.000 0.292 11 G HA3 0.554 4.514 3.960 -0.000 0.000 0.292 11 G C -2.053 172.771 174.900 -0.128 0.000 1.427 11 G CA -0.424 44.622 45.100 -0.090 0.000 0.792 11 G HN 0.281 nan 8.290 nan 0.000 0.498 12 E N -1.111 119.031 120.200 -0.098 0.000 2.422 12 E HA 0.571 4.921 4.350 -0.000 0.000 0.289 12 E C -0.194 176.362 176.600 -0.074 0.000 0.985 12 E CA -0.249 56.093 56.400 -0.097 0.000 0.812 12 E CB 1.281 30.922 29.700 -0.098 0.000 1.226 12 E HN 1.113 nan 8.360 nan 0.000 0.419 13 G N 0.754 109.516 108.800 -0.063 0.000 3.175 13 G HA2 0.311 4.271 3.960 -0.000 0.000 0.255 13 G HA3 0.311 4.271 3.960 -0.000 0.000 0.255 13 G C 0.397 175.221 174.900 -0.127 0.000 1.352 13 G CA 0.080 45.139 45.100 -0.068 0.000 1.037 13 G HN 0.454 nan 8.290 nan 0.000 0.556 14 T N -0.589 113.819 114.554 -0.244 0.000 2.737 14 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 14 T C 1.878 176.287 174.700 -0.484 0.000 1.038 14 T CA 2.099 63.917 62.100 -0.470 0.000 1.144 14 T CB -0.350 68.050 68.868 -0.780 0.000 0.866 14 T HN 0.452 nan 8.240 nan 0.000 0.434 15 Y N 0.504 120.790 120.300 -0.022 0.000 2.396 15 Y HA 0.451 5.001 4.550 -0.000 0.000 0.292 15 Y C 1.766 177.648 175.900 -0.031 0.000 1.128 15 Y CA -0.663 57.423 58.100 -0.024 0.000 1.194 15 Y CB -0.632 37.816 38.460 -0.020 0.000 1.124 15 Y HN 0.123 nan 8.280 nan 0.000 0.543 16 G N 0.896 109.791 108.800 0.157 0.000 2.476 16 G HA2 0.478 4.438 3.960 -0.000 0.000 0.269 16 G HA3 0.478 4.438 3.960 -0.000 0.000 0.269 16 G C -1.206 173.696 174.900 0.003 0.000 1.195 16 G CA -0.187 44.958 45.100 0.075 0.000 0.843 16 G HN -0.045 nan 8.290 nan 0.000 0.545 17 V N 1.139 121.044 119.914 -0.015 0.000 2.638 17 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 17 V C -0.287 175.698 176.094 -0.181 0.000 1.052 17 V CA -0.712 61.506 62.300 -0.136 0.000 0.885 17 V CB 1.909 33.631 31.823 -0.169 0.000 0.999 17 V HN 0.580 nan 8.190 nan 0.000 0.424 18 V N 5.101 124.864 119.914 -0.253 0.000 2.370 18 V HA 0.510 4.630 4.120 -0.000 0.000 0.279 18 V C -0.915 175.008 176.094 -0.285 0.000 1.029 18 V CA -0.631 61.588 62.300 -0.135 0.000 0.870 18 V CB 1.011 32.805 31.823 -0.048 0.000 0.984 18 V HN 0.741 nan 8.190 nan 0.000 0.451 19 Y N 2.444 122.794 120.300 0.084 0.000 2.446 19 Y HA 0.488 5.038 4.550 -0.000 0.000 0.338 19 Y C 0.363 176.304 175.900 0.069 0.000 1.055 19 Y CA -0.955 57.186 58.100 0.069 0.000 1.101 19 Y CB 1.534 40.029 38.460 0.059 0.000 1.221 19 Y HN 0.496 nan 8.280 nan 0.000 0.460 20 K N 2.026 122.545 120.400 0.198 0.000 2.276 20 K HA 0.744 5.064 4.320 -0.000 0.000 0.283 20 K C -1.060 175.559 176.600 0.031 0.000 1.044 20 K CA -0.153 56.162 56.287 0.046 0.000 0.944 20 K CB 0.366 32.830 32.500 -0.060 0.000 1.012 20 K HN 0.839 nan 8.250 nan 0.000 0.472 21 A N 4.243 127.050 122.820 -0.020 0.000 2.556 21 A HA 0.515 4.835 4.320 -0.000 0.000 0.294 21 A C -1.413 176.203 177.584 0.055 0.000 1.091 21 A CA -0.903 51.155 52.037 0.035 0.000 0.704 21 A CB 1.547 20.586 19.000 0.065 0.000 1.300 21 A HN 0.818 nan 8.150 nan 0.000 0.406 22 R N 1.566 122.123 120.500 0.094 0.000 2.437 22 R HA 0.257 4.597 4.340 -0.000 0.000 0.310 22 R C -0.894 175.463 176.300 0.094 0.000 0.955 22 R CA -0.671 55.473 56.100 0.073 0.000 0.851 22 R CB 0.896 31.197 30.300 0.002 0.000 1.161 22 R HN 0.829 nan 8.270 nan 0.000 0.446 23 N N 3.651 122.373 118.700 0.038 0.000 2.438 23 N HA -0.040 4.700 4.740 -0.000 0.000 0.267 23 N C 0.352 175.746 175.510 -0.193 0.000 1.222 23 N CA 0.550 53.437 53.050 -0.272 0.000 0.930 23 N CB 1.101 39.430 38.487 -0.263 0.000 1.083 23 N HN 0.615 nan 8.380 nan 0.000 0.476 24 K N 2.967 123.233 120.400 -0.224 0.000 2.097 24 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 24 K C 1.561 178.086 176.600 -0.125 0.000 1.049 24 K CA 1.180 57.382 56.287 -0.141 0.000 0.933 24 K CB 0.206 32.625 32.500 -0.135 0.000 0.717 24 K HN 0.548 nan 8.250 nan 0.000 0.442 25 L N -0.469 120.659 121.223 -0.158 0.000 2.127 25 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 25 L C 2.415 179.230 176.870 -0.091 0.000 1.080 25 L CA 1.327 56.096 54.840 -0.118 0.000 0.768 25 L CB -0.334 41.648 42.059 -0.128 0.000 0.924 25 L HN 0.286 nan 8.230 nan 0.000 0.444 26 T N -4.339 110.155 114.554 -0.100 0.000 3.044 26 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 26 T C 1.542 176.218 174.700 -0.040 0.000 1.081 26 T CA 0.555 62.618 62.100 -0.062 0.000 1.040 26 T CB 0.693 69.528 68.868 -0.055 0.000 0.962 26 T HN 0.435 nan 8.240 nan 0.000 0.506 27 G N 1.440 110.211 108.800 -0.047 0.000 2.234 27 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 27 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 27 G C -0.083 174.815 174.900 -0.003 0.000 0.987 27 G CA 0.285 45.370 45.100 -0.025 0.000 0.625 27 G HN 0.830 nan 8.290 nan 0.000 0.532 28 E N 1.031 121.236 120.200 0.009 0.000 2.351 28 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 28 E C 0.604 177.246 176.600 0.071 0.000 1.031 28 E CA -0.348 56.081 56.400 0.049 0.000 0.911 28 E CB 0.493 30.233 29.700 0.067 0.000 0.986 28 E HN 0.224 nan 8.360 nan 0.000 0.446 29 V N 5.745 125.690 119.914 0.051 0.000 2.555 29 V HA 0.165 4.285 4.120 -0.000 0.000 0.286 29 V C 0.533 176.667 176.094 0.066 0.000 1.044 29 V CA -0.172 62.120 62.300 -0.014 0.000 1.026 29 V CB 0.608 32.339 31.823 -0.153 0.000 0.981 29 V HN 0.538 nan 8.190 nan 0.000 0.480 30 V N 1.688 121.637 119.914 0.059 0.000 3.141 30 V HA 1.026 5.146 4.120 -0.000 0.000 0.312 30 V C -0.171 176.020 176.094 0.161 0.000 1.157 30 V CA -1.024 61.372 62.300 0.159 0.000 1.041 30 V CB 2.014 33.918 31.823 0.136 0.000 1.071 30 V HN 1.060 nan 8.190 nan 0.000 0.441 31 A N 2.356 125.340 122.820 0.274 0.000 2.271 31 A HA 0.830 5.150 4.320 -0.000 0.000 0.317 31 A C -0.628 177.100 177.584 0.240 0.000 1.245 31 A CA -0.605 51.604 52.037 0.287 0.000 0.857 31 A CB 0.472 19.670 19.000 0.329 0.000 1.175 31 A HN 0.925 nan 8.150 nan 0.000 0.512 32 L N 2.580 123.917 121.223 0.190 0.000 2.272 32 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 32 L C 0.285 177.332 176.870 0.295 0.000 1.032 32 L CA -0.415 54.525 54.840 0.168 0.000 0.810 32 L CB 1.570 43.686 42.059 0.095 0.000 1.205 32 L HN 0.751 nan 8.230 nan 0.000 0.422 33 K N 4.556 125.126 120.400 0.283 0.000 2.281 33 K HA 0.199 4.519 4.320 -0.000 0.000 0.272 33 K C -0.360 176.312 176.600 0.121 0.000 1.048 33 K CA -0.639 55.788 56.287 0.233 0.000 0.898 33 K CB 0.779 33.464 32.500 0.308 0.000 1.128 33 K HN 0.275 nan 8.250 nan 0.000 0.460 34 K N 6.011 126.468 120.400 0.095 0.000 2.276 34 K HA 0.233 4.553 4.320 -0.000 0.000 0.285 34 K C -0.886 175.643 176.600 -0.120 0.000 1.062 34 K CA -0.301 55.877 56.287 -0.182 0.000 0.918 34 K CB 0.454 32.931 32.500 -0.038 0.000 1.055 34 K HN 0.654 nan 8.250 nan 0.000 0.477 35 I N 5.011 125.465 120.570 -0.193 0.000 2.410 35 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 35 I C 0.258 176.321 176.117 -0.089 0.000 1.009 35 I CA -0.830 60.426 61.300 -0.073 0.000 1.111 35 I CB 1.655 39.622 38.000 -0.054 0.000 1.262 35 I HN 0.372 nan 8.210 nan 0.000 0.443 36 R N 5.701 126.190 120.500 -0.019 0.000 2.442 36 R HA 0.458 4.798 4.340 -0.000 0.000 0.291 36 R C -0.503 175.801 176.300 0.007 0.000 1.069 36 R CA -0.080 56.012 56.100 -0.013 0.000 1.022 36 R CB 0.639 30.949 30.300 0.017 0.000 0.976 36 R HN 0.526 nan 8.270 nan 0.000 0.443 37 L N 1.688 122.906 121.223 -0.008 0.000 2.440 37 L HA 0.270 4.610 4.340 -0.000 0.000 0.262 37 L C 0.530 177.411 176.870 0.018 0.000 1.072 37 L CA -0.711 54.130 54.840 0.003 0.000 0.798 37 L CB 0.865 42.922 42.059 -0.002 0.000 1.307 37 L HN 0.653 nan 8.230 nan 0.000 0.475 38 D N -0.960 119.452 120.400 0.019 0.000 2.855 38 D HA 0.086 4.726 4.640 -0.000 0.000 0.257 38 D C 0.970 177.282 176.300 0.020 0.000 1.542 38 D CA 1.648 55.662 54.000 0.023 0.000 1.164 38 D CB -0.007 40.807 40.800 0.024 0.000 1.004 38 D HN 0.793 nan 8.370 nan 0.000 0.293 39 T N -1.056 113.509 114.554 0.019 0.000 7.776 39 T HA -0.210 4.140 4.350 -0.000 0.000 0.302 39 T C 0.938 175.648 174.700 0.017 0.000 2.093 39 T CA 1.604 63.715 62.100 0.018 0.000 3.360 39 T CB -1.440 67.440 68.868 0.020 0.000 1.793 39 T HN 0.164 nan 8.240 nan 0.000 1.076 40 E N 0.813 121.024 120.200 0.018 0.000 2.413 40 E HA 0.219 4.569 4.350 -0.000 0.000 0.203 40 E C 1.986 178.597 176.600 0.017 0.000 0.957 40 E CA 1.059 57.469 56.400 0.017 0.000 0.950 40 E CB 0.555 30.265 29.700 0.017 0.000 0.957 40 E HN 0.875 nan 8.360 nan 0.000 0.497 41 T N -1.794 112.772 114.554 0.020 0.000 3.257 41 T HA 0.191 4.541 4.350 -0.000 0.000 0.176 41 T C 1.127 175.840 174.700 0.021 0.000 0.892 41 T CA -0.312 61.801 62.100 0.021 0.000 1.147 41 T CB -0.120 68.763 68.868 0.025 0.000 1.840 41 T HN -0.227 nan 8.240 nan 0.000 0.375 42 E N 1.243 121.458 120.200 0.024 0.000 2.476 42 E HA 0.397 4.747 4.350 -0.000 0.000 0.199 42 E C 1.326 177.934 176.600 0.013 0.000 1.021 42 E CA 0.692 57.105 56.400 0.021 0.000 0.907 42 E CB 0.475 30.192 29.700 0.028 0.000 0.974 42 E HN 0.837 nan 8.360 nan 0.000 0.489 43 G N 0.985 109.793 108.800 0.013 0.000 2.498 43 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.251 43 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.251 43 G C -0.049 174.848 174.900 -0.005 0.000 1.170 43 G CA -0.154 44.950 45.100 0.007 0.000 0.944 43 G HN 0.083 nan 8.290 nan 0.000 0.567 44 V N 4.013 123.918 119.914 -0.014 0.000 2.508 44 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 44 V C -1.248 174.803 176.094 -0.072 0.000 1.041 44 V CA -0.370 61.906 62.300 -0.040 0.000 1.016 44 V CB 0.938 32.744 31.823 -0.028 0.000 0.984 44 V HN 0.676 nan 8.190 nan 0.000 0.478 45 P HA 0.125 nan 4.420 nan 0.000 0.271 45 P C 0.924 178.102 177.300 -0.203 0.000 1.216 45 P CA -0.134 62.834 63.100 -0.220 0.000 0.771 45 P CB 0.881 32.271 31.700 -0.516 0.000 0.864 46 S N 1.237 116.852 115.700 -0.142 0.000 2.400 46 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 46 S C 1.640 176.172 174.600 -0.113 0.000 1.025 46 S CA 1.798 59.942 58.200 -0.092 0.000 0.993 46 S CB -1.601 61.573 63.200 -0.043 0.000 0.808 46 S HN 0.473 nan 8.310 nan 0.000 0.478 47 T N 2.443 116.881 114.554 -0.194 0.000 2.759 47 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 47 T C 2.130 176.743 174.700 -0.144 0.000 1.042 47 T CA 1.467 63.464 62.100 -0.173 0.000 1.140 47 T CB -0.716 67.994 68.868 -0.263 0.000 0.864 47 T HN 0.679 nan 8.240 nan 0.000 0.455 48 A N 0.527 123.225 122.820 -0.202 0.000 1.968 48 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 48 A C 2.210 179.752 177.584 -0.070 0.000 1.169 48 A CA 0.796 52.759 52.037 -0.125 0.000 0.638 48 A CB -0.542 18.366 19.000 -0.154 0.000 0.812 48 A HN 0.500 nan 8.150 nan 0.000 0.446 49 I N -0.877 119.650 120.570 -0.071 0.000 2.439 49 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 49 I C 2.722 178.826 176.117 -0.022 0.000 1.139 49 I CA 0.944 62.221 61.300 -0.039 0.000 1.438 49 I CB -0.133 37.846 38.000 -0.034 0.000 1.085 49 I HN 0.263 nan 8.210 nan 0.000 0.427 50 R N 0.223 120.712 120.500 -0.020 0.000 2.062 50 R HA -0.164 4.176 4.340 -0.000 0.000 0.226 50 R C 2.177 178.493 176.300 0.027 0.000 1.125 50 R CA 1.399 57.501 56.100 0.003 0.000 0.966 50 R CB -0.305 29.999 30.300 0.007 0.000 0.861 50 R HN 0.349 nan 8.270 nan 0.000 0.433 51 E N 1.379 121.602 120.200 0.038 0.000 2.021 51 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 51 E C 1.852 178.477 176.600 0.041 0.000 1.015 51 E CA 1.697 58.150 56.400 0.088 0.000 0.824 51 E CB -0.173 29.597 29.700 0.116 0.000 0.762 51 E HN 0.230 nan 8.360 nan 0.000 0.454 52 I N 1.230 121.806 120.570 0.010 0.000 2.127 52 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 52 I C 2.789 178.885 176.117 -0.035 0.000 1.075 52 I CA 1.607 62.891 61.300 -0.027 0.000 1.334 52 I CB -0.573 37.401 38.000 -0.042 0.000 1.040 52 I HN 0.272 nan 8.210 nan 0.000 0.405 53 S N 1.061 116.748 115.700 -0.023 0.000 2.400 53 S HA -0.126 4.344 4.470 -0.000 0.000 0.232 53 S C 1.917 176.498 174.600 -0.033 0.000 1.025 53 S CA 1.112 59.298 58.200 -0.023 0.000 0.993 53 S CB -0.751 62.441 63.200 -0.014 0.000 0.808 53 S HN 0.431 nan 8.310 nan 0.000 0.478 54 L N -0.472 120.731 121.223 -0.033 0.000 2.202 54 L HA 0.227 4.567 4.340 -0.000 0.000 0.205 54 L C 2.368 179.159 176.870 -0.131 0.000 1.083 54 L CA 0.272 55.084 54.840 -0.046 0.000 0.790 54 L CB -0.351 41.717 42.059 0.015 0.000 0.942 54 L HN 0.272 nan 8.230 nan 0.000 0.452 55 L N 0.155 121.274 121.223 -0.173 0.000 2.291 55 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 55 L C 2.346 179.123 176.870 -0.156 0.000 1.120 55 L CA 1.566 56.252 54.840 -0.256 0.000 0.799 55 L CB -0.594 41.355 42.059 -0.184 0.000 0.925 55 L HN 0.097 nan 8.230 nan 0.000 0.446 56 K N -0.412 119.925 120.400 -0.105 0.000 2.147 56 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 56 K C 1.455 178.014 176.600 -0.069 0.000 1.049 56 K CA 1.487 57.727 56.287 -0.078 0.000 0.936 56 K CB 0.033 32.499 32.500 -0.055 0.000 0.722 56 K HN 0.483 nan 8.250 nan 0.000 0.446 57 E N 0.217 120.373 120.200 -0.072 0.000 2.479 57 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 57 E C 0.013 176.579 176.600 -0.057 0.000 1.049 57 E CA 0.139 56.500 56.400 -0.064 0.000 0.870 57 E CB 0.308 29.972 29.700 -0.060 0.000 0.944 57 E HN 0.209 nan 8.360 nan 0.000 0.492 58 L N 2.390 123.575 121.223 -0.063 0.000 2.589 58 L HA 0.217 4.557 4.340 -0.000 0.000 0.244 58 L C 0.094 176.902 176.870 -0.103 0.000 1.159 58 L CA -0.332 54.509 54.840 0.002 0.000 1.074 58 L CB -0.051 41.941 42.059 -0.112 0.000 1.391 58 L HN 0.023 nan 8.230 nan 0.000 0.423 59 N N 2.035 120.679 118.700 -0.093 0.000 2.482 59 N HA 0.112 4.852 4.740 -0.000 0.000 0.242 59 N C -1.073 174.199 175.510 -0.398 0.000 1.100 59 N CA -0.181 52.766 53.050 -0.172 0.000 0.946 59 N CB 0.414 38.854 38.487 -0.078 0.000 1.227 59 N HN 0.503 nan 8.380 nan 0.000 0.508 60 H N 2.744 121.494 119.070 -0.533 0.000 3.038 60 H HA 0.290 4.846 4.556 0.000 0.000 0.362 60 H C -2.087 173.033 175.328 -0.347 0.000 1.167 60 H CA -1.182 54.480 56.048 -0.643 0.000 1.197 60 H CB 1.977 31.066 29.762 -1.122 0.000 1.840 60 H HN 0.285 nan 8.280 nan 0.000 0.540 61 P HA -0.094 nan 4.420 nan 0.000 0.218 61 P C -0.163 177.091 177.300 -0.076 0.000 1.146 61 P CA 1.430 64.362 63.100 -0.281 0.000 0.813 61 P CB 0.198 31.681 31.700 -0.362 0.000 0.778 62 N N -1.510 117.297 118.700 0.179 0.000 2.238 62 N HA 0.214 4.954 4.740 -0.000 0.000 0.222 62 N C -0.152 175.366 175.510 0.013 0.000 1.133 62 N CA -0.133 52.963 53.050 0.076 0.000 0.854 62 N CB 0.286 38.805 38.487 0.054 0.000 1.041 62 N HN 0.121 nan 8.380 nan 0.000 0.510 63 I N 0.902 121.482 120.570 0.016 0.000 2.433 63 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 63 I C -0.114 176.006 176.117 0.006 0.000 1.001 63 I CA -1.141 60.172 61.300 0.022 0.000 1.119 63 I CB 2.190 40.180 38.000 -0.018 0.000 1.289 63 I HN -0.241 nan 8.210 nan 0.000 0.438 64 V N 6.173 126.110 119.914 0.039 0.000 2.557 64 V HA -0.051 4.069 4.120 -0.000 0.000 0.301 64 V C 0.590 176.748 176.094 0.107 0.000 1.026 64 V CA 0.155 62.480 62.300 0.040 0.000 1.137 64 V CB 0.301 32.121 31.823 -0.005 0.000 0.917 64 V HN 0.634 nan 8.190 nan 0.000 0.484 65 K N 4.086 124.545 120.400 0.097 0.000 2.276 65 K HA 0.343 4.663 4.320 -0.000 0.000 0.283 65 K C -0.525 176.150 176.600 0.126 0.000 1.044 65 K CA -0.729 55.597 56.287 0.065 0.000 0.944 65 K CB 0.821 33.326 32.500 0.008 0.000 1.012 65 K HN 0.522 nan 8.250 nan 0.000 0.472 66 L N 6.532 127.759 121.223 0.007 0.000 2.278 66 L HA 0.155 4.495 4.340 -0.000 0.000 0.287 66 L C 0.209 176.977 176.870 -0.170 0.000 1.072 66 L CA 0.407 55.111 54.840 -0.227 0.000 0.819 66 L CB 0.547 42.438 42.059 -0.279 0.000 1.176 66 L HN 0.799 nan 8.230 nan 0.000 0.435 67 L N 2.824 123.941 121.223 -0.176 0.000 2.202 67 L HA 0.325 4.665 4.340 -0.000 0.000 0.205 67 L C 0.158 176.979 176.870 -0.081 0.000 1.083 67 L CA 0.338 55.127 54.840 -0.084 0.000 0.790 67 L CB -0.105 41.940 42.059 -0.022 0.000 0.942 67 L HN 0.625 nan 8.230 nan 0.000 0.452 68 D N -1.703 118.617 120.400 -0.133 0.000 2.648 68 D HA 0.388 5.028 4.640 -0.000 0.000 0.244 68 D C -1.502 174.720 176.300 -0.131 0.000 1.244 68 D CA -0.227 53.722 54.000 -0.083 0.000 0.772 68 D CB 2.738 43.533 40.800 -0.008 0.000 1.379 68 D HN -0.312 nan 8.370 nan 0.000 0.428 69 V N 2.330 122.202 119.914 -0.071 0.000 2.444 69 V HA 0.551 4.671 4.120 -0.000 0.000 0.294 69 V C 0.045 176.124 176.094 -0.025 0.000 1.022 69 V CA -0.640 61.600 62.300 -0.100 0.000 0.850 69 V CB 1.369 33.116 31.823 -0.127 0.000 0.992 69 V HN 0.425 nan 8.190 nan 0.000 0.426 70 I N 3.570 124.127 120.570 -0.021 0.000 2.378 70 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 70 I C 0.768 176.922 176.117 0.062 0.000 0.992 70 I CA -0.333 61.012 61.300 0.075 0.000 1.154 70 I CB 1.691 39.737 38.000 0.078 0.000 1.315 70 I HN 0.650 nan 8.210 nan 0.000 0.448 71 H N 2.890 122.009 119.070 0.081 0.000 2.275 71 H HA 0.163 4.719 4.556 -0.000 0.000 0.315 71 H C 0.147 175.527 175.328 0.087 0.000 1.058 71 H CA 1.142 57.230 56.048 0.067 0.000 1.387 71 H CB 0.181 29.964 29.762 0.034 0.000 1.435 71 H HN 0.612 nan 8.280 nan 0.000 0.530 72 T N -0.456 114.220 114.554 0.203 0.000 0.541 72 T HA -0.179 4.171 4.350 -0.000 0.000 0.774 72 T C 1.098 175.867 174.700 0.115 0.000 0.992 72 T CA 0.794 62.979 62.100 0.143 0.000 4.077 72 T CB -0.283 68.687 68.868 0.170 0.000 2.303 72 T HN 0.783 nan 8.240 nan 0.000 0.398 73 E N 1.751 122.001 120.200 0.083 0.000 2.371 73 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 73 E C 1.335 177.964 176.600 0.049 0.000 1.012 73 E CA 0.790 57.228 56.400 0.064 0.000 0.860 73 E CB 0.101 29.830 29.700 0.048 0.000 0.811 73 E HN 0.575 nan 8.360 nan 0.000 0.502 74 N N -0.069 118.659 118.700 0.045 0.000 2.294 74 N HA 0.122 4.862 4.740 -0.000 0.000 0.186 74 N C -0.434 175.075 175.510 -0.001 0.000 1.107 74 N CA 0.270 53.336 53.050 0.026 0.000 0.884 74 N CB 0.743 39.248 38.487 0.030 0.000 1.030 74 N HN -0.014 nan 8.380 nan 0.000 0.482 75 K N 0.153 120.546 120.400 -0.012 0.000 2.482 75 K HA 0.477 4.796 4.320 -0.000 0.000 0.257 75 K C -1.478 175.043 176.600 -0.132 0.000 0.969 75 K CA -0.566 55.651 56.287 -0.117 0.000 0.842 75 K CB 2.330 34.693 32.500 -0.227 0.000 1.359 75 K HN -0.211 nan 8.250 nan 0.000 0.441 76 L N 2.225 123.309 121.223 -0.232 0.000 2.341 76 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 76 L C -1.527 175.155 176.870 -0.314 0.000 1.005 76 L CA -0.515 54.192 54.840 -0.221 0.000 0.818 76 L CB 0.954 42.891 42.059 -0.204 0.000 1.259 76 L HN 0.554 nan 8.230 nan 0.000 0.418 77 Y N 4.379 124.610 120.300 -0.115 0.000 2.328 77 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 77 Y C -0.241 175.563 175.900 -0.160 0.000 0.966 77 Y CA -0.716 57.323 58.100 -0.101 0.000 1.136 77 Y CB 1.365 39.759 38.460 -0.109 0.000 1.170 77 Y HN 0.289 nan 8.280 nan 0.000 0.470 78 L N 4.670 125.881 121.223 -0.021 0.000 2.282 78 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 78 L C -0.665 176.035 176.870 -0.283 0.000 1.033 78 L CA -1.149 53.557 54.840 -0.224 0.000 0.807 78 L CB 0.977 42.860 42.059 -0.293 0.000 1.209 78 L HN 0.294 nan 8.230 nan 0.000 0.423 79 V N 3.545 123.235 119.914 -0.372 0.000 2.407 79 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 79 V C -0.229 175.639 176.094 -0.377 0.000 1.037 79 V CA -0.138 61.983 62.300 -0.298 0.000 0.900 79 V CB 0.970 32.648 31.823 -0.242 0.000 0.983 79 V HN 0.419 nan 8.190 nan 0.000 0.459 80 F N 2.051 121.996 119.950 -0.008 0.000 2.561 80 F HA 0.450 4.977 4.527 -0.000 0.000 0.321 80 F C 0.705 176.533 175.800 0.046 0.000 1.065 80 F CA -1.005 57.004 58.000 0.016 0.000 0.934 80 F CB 1.547 40.562 39.000 0.026 0.000 1.215 80 F HN 0.638 nan 8.300 nan 0.000 0.471 81 E N 1.371 121.719 120.200 0.247 0.000 2.442 81 E HA 0.009 4.359 4.350 -0.000 0.000 0.262 81 E C -1.222 175.487 176.600 0.181 0.000 1.004 81 E CA -0.219 56.281 56.400 0.167 0.000 0.928 81 E CB 0.672 30.420 29.700 0.080 0.000 0.937 81 E HN 0.460 nan 8.360 nan 0.000 0.446 82 F N 3.740 123.700 119.950 0.016 0.000 2.411 82 F HA 0.383 4.910 4.527 -0.000 0.000 0.350 82 F C -1.233 174.475 175.800 -0.154 0.000 1.114 82 F CA -0.734 57.252 58.000 -0.023 0.000 1.135 82 F CB 0.517 39.531 39.000 0.024 0.000 1.120 82 F HN 0.423 nan 8.300 nan 0.000 0.495 83 L N 5.418 126.072 121.223 -0.948 0.000 2.298 83 L HA 0.382 4.722 4.340 -0.000 0.000 0.268 83 L C 0.962 177.073 176.870 -1.265 0.000 1.010 83 L CA -0.607 53.652 54.840 -0.968 0.000 0.812 83 L CB 1.151 42.896 42.059 -0.524 0.000 1.331 83 L HN 0.556 nan 8.230 nan 0.000 0.450 84 H N -0.408 118.335 119.070 -0.545 0.000 2.486 84 H HA 0.179 4.735 4.556 -0.000 0.000 0.287 84 H C -0.367 174.833 175.328 -0.214 0.000 1.010 84 H CA 0.473 56.300 56.048 -0.368 0.000 1.324 84 H CB 0.508 30.180 29.762 -0.150 0.000 1.446 84 H HN 0.569 nan 8.280 nan 0.000 0.537 85 Q N 0.453 120.193 119.800 -0.100 0.000 2.633 85 Q HA 0.201 4.541 4.340 -0.000 0.000 0.289 85 Q C -1.428 174.517 176.000 -0.091 0.000 0.940 85 Q CA -0.977 54.793 55.803 -0.055 0.000 0.785 85 Q CB 1.766 30.528 28.738 0.040 0.000 1.467 85 Q HN 0.115 nan 8.270 nan 0.000 0.401 86 D N 0.642 121.009 120.400 -0.054 0.000 2.358 86 D HA 0.059 4.699 4.640 -0.000 0.000 0.244 86 D C 0.602 176.904 176.300 0.004 0.000 1.163 86 D CA -0.526 53.438 54.000 -0.061 0.000 0.945 86 D CB 1.590 42.359 40.800 -0.052 0.000 1.152 86 D HN 0.480 nan 8.370 nan 0.000 0.451 87 L N 0.593 121.811 121.223 -0.009 0.000 2.109 87 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 87 L C 2.346 179.310 176.870 0.156 0.000 1.086 87 L CA 1.483 56.379 54.840 0.093 0.000 0.760 87 L CB -0.673 41.401 42.059 0.025 0.000 0.910 87 L HN 0.436 nan 8.230 nan 0.000 0.437 88 K N 0.132 120.580 120.400 0.079 0.000 2.020 88 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 88 K C 2.268 178.924 176.600 0.095 0.000 1.050 88 K CA 2.020 58.356 56.287 0.081 0.000 0.929 88 K CB -0.178 32.351 32.500 0.048 0.000 0.714 88 K HN 0.314 nan 8.250 nan 0.000 0.443 89 K N -0.576 119.882 120.400 0.097 0.000 2.209 89 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 89 K C 2.061 178.758 176.600 0.163 0.000 1.048 89 K CA 1.145 57.495 56.287 0.105 0.000 0.940 89 K CB -0.175 32.380 32.500 0.092 0.000 0.729 89 K HN 0.088 nan 8.250 nan 0.000 0.451 90 F N 0.849 120.827 119.950 0.047 0.000 2.234 90 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 90 F C 1.812 177.657 175.800 0.076 0.000 1.089 90 F CA 1.041 59.085 58.000 0.073 0.000 1.343 90 F CB -0.061 38.999 39.000 0.100 0.000 1.040 90 F HN -0.061 nan 8.300 nan 0.000 0.498 91 M N 0.081 119.674 119.600 -0.012 0.000 2.067 91 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 91 M C 1.864 178.094 176.300 -0.116 0.000 1.069 91 M CA 1.943 57.179 55.300 -0.106 0.000 1.117 91 M CB -0.643 31.976 32.600 0.031 0.000 1.334 91 M HN 0.007 nan 8.290 nan 0.000 0.407 92 D N 0.591 120.970 120.400 -0.036 0.000 2.133 92 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 92 D C 1.871 178.138 176.300 -0.055 0.000 0.997 92 D CA 1.766 55.750 54.000 -0.026 0.000 0.840 92 D CB -0.247 40.560 40.800 0.012 0.000 0.947 92 D HN 0.381 nan 8.370 nan 0.000 0.452 93 A N 0.082 122.862 122.820 -0.066 0.000 2.121 93 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 93 A C 2.154 179.651 177.584 -0.145 0.000 1.154 93 A CA 1.024 53.023 52.037 -0.063 0.000 0.679 93 A CB 0.010 19.017 19.000 0.011 0.000 0.795 93 A HN 0.095 nan 8.150 nan 0.000 0.458 94 S N -0.933 114.612 115.700 -0.259 0.000 2.557 94 S HA 0.393 4.863 4.470 -0.000 0.000 0.223 94 S C 1.871 176.367 174.600 -0.172 0.000 0.969 94 S CA 0.326 58.357 58.200 -0.282 0.000 0.927 94 S CB 0.167 63.073 63.200 -0.490 0.000 0.806 94 S HN 0.725 nan 8.310 nan 0.000 0.489 95 A N 2.178 124.925 122.820 -0.122 0.000 1.915 95 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 95 A C 1.884 179.424 177.584 -0.074 0.000 1.198 95 A CA 1.659 53.648 52.037 -0.080 0.000 0.647 95 A CB -0.712 18.257 19.000 -0.053 0.000 0.825 95 A HN 0.527 nan 8.150 nan 0.000 0.456 96 L N -2.452 118.727 121.223 -0.074 0.000 2.102 96 L HA -0.052 4.288 4.340 -0.000 0.000 0.202 96 L C 2.770 179.593 176.870 -0.077 0.000 1.076 96 L CA 1.499 56.300 54.840 -0.065 0.000 0.761 96 L CB -1.101 40.925 42.059 -0.055 0.000 0.921 96 L HN 0.383 nan 8.230 nan 0.000 0.444 97 T N -0.998 113.495 114.554 -0.101 0.000 2.708 97 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 97 T C 1.449 176.093 174.700 -0.094 0.000 1.037 97 T CA 2.003 64.037 62.100 -0.111 0.000 1.146 97 T CB -0.128 68.646 68.868 -0.156 0.000 0.865 97 T HN 0.695 nan 8.240 nan 0.000 0.435 98 G N -0.038 108.701 108.800 -0.102 0.000 2.481 98 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.200 98 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.200 98 G C 0.287 175.147 174.900 -0.067 0.000 1.012 98 G CA -0.305 44.749 45.100 -0.075 0.000 0.676 98 G HN 0.773 nan 8.290 nan 0.000 0.488 99 I N 1.728 122.251 120.570 -0.079 0.000 8.155 99 I HA -0.126 4.044 4.170 -0.000 0.000 0.126 99 I C -1.844 174.281 176.117 0.014 0.000 1.850 99 I CA -0.111 61.175 61.300 -0.024 0.000 2.041 99 I CB -0.936 37.065 38.000 0.001 0.000 3.776 99 I HN 0.285 nan 8.210 nan 0.000 0.170 100 P HA -0.048 nan 4.420 nan 0.000 0.265 100 P C 0.825 178.142 177.300 0.028 0.000 1.187 100 P CA -0.159 62.952 63.100 0.018 0.000 0.766 100 P CB 1.016 32.726 31.700 0.017 0.000 0.820 101 L N 4.040 125.286 121.223 0.038 0.000 2.141 101 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 101 L C -0.846 176.052 176.870 0.046 0.000 1.094 101 L CA 2.156 57.040 54.840 0.074 0.000 0.763 101 L CB -2.120 39.992 42.059 0.087 0.000 0.908 101 L HN 0.260 nan 8.230 nan 0.000 0.437 102 P HA -0.199 nan 4.420 nan 0.000 0.215 102 P C 1.960 179.227 177.300 -0.055 0.000 1.153 102 P CA 1.219 64.294 63.100 -0.042 0.000 0.853 102 P CB 0.025 31.700 31.700 -0.041 0.000 0.788 103 L N -1.146 120.027 121.223 -0.082 0.000 2.046 103 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 103 L C 2.234 178.933 176.870 -0.286 0.000 1.077 103 L CA 1.614 56.315 54.840 -0.231 0.000 0.747 103 L CB -0.775 41.138 42.059 -0.244 0.000 0.896 103 L HN -0.167 nan 8.230 nan 0.000 0.432 104 I N -0.381 120.153 120.570 -0.060 0.000 2.208 104 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 104 I C 2.579 178.817 176.117 0.202 0.000 1.097 104 I CA 1.512 62.884 61.300 0.120 0.000 1.363 104 I CB -0.354 37.793 38.000 0.244 0.000 1.051 104 I HN 0.250 nan 8.210 nan 0.000 0.413 105 K N 0.204 120.706 120.400 0.169 0.000 2.032 105 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 105 K C 2.411 179.151 176.600 0.233 0.000 1.048 105 K CA 1.849 58.239 56.287 0.172 0.000 0.927 105 K CB -0.197 32.213 32.500 -0.151 0.000 0.712 105 K HN 0.189 nan 8.250 nan 0.000 0.441 106 S N -0.387 115.380 115.700 0.111 0.000 2.365 106 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 106 S C 1.980 176.762 174.600 0.305 0.000 1.039 106 S CA 1.274 59.570 58.200 0.160 0.000 1.033 106 S CB -0.374 62.857 63.200 0.051 0.000 0.887 106 S HN 0.360 nan 8.310 nan 0.000 0.447 107 Y N 0.985 121.357 120.300 0.120 0.000 2.163 107 Y HA 0.022 4.572 4.550 0.000 0.000 0.288 107 Y C 2.349 178.295 175.900 0.076 0.000 1.136 107 Y CA 0.576 58.723 58.100 0.079 0.000 1.147 107 Y CB -1.359 37.150 38.460 0.083 0.000 0.987 107 Y HN 0.307 nan 8.280 nan 0.000 0.509 108 L N -0.706 120.696 121.223 0.297 0.000 2.046 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 108 L C 2.250 179.206 176.870 0.144 0.000 1.077 108 L CA 1.506 56.459 54.840 0.188 0.000 0.747 108 L CB -1.283 40.837 42.059 0.101 0.000 0.896 108 L HN 0.105 nan 8.230 nan 0.000 0.432 109 F N 0.458 120.363 119.950 -0.076 0.000 2.069 109 F HA -0.285 4.242 4.527 0.000 0.000 0.298 109 F C 2.528 178.180 175.800 -0.246 0.000 1.113 109 F CA 2.192 59.894 58.000 -0.497 0.000 1.214 109 F CB -0.576 38.137 39.000 -0.478 0.000 0.978 109 F HN 0.269 nan 8.300 nan 0.000 0.474 110 Q N -0.035 119.702 119.800 -0.105 0.000 2.050 110 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 110 Q C 2.377 178.279 176.000 -0.163 0.000 0.980 110 Q CA 1.960 57.669 55.803 -0.157 0.000 0.840 110 Q CB -0.450 28.275 28.738 -0.021 0.000 0.898 110 Q HN 0.451 nan 8.270 nan 0.000 0.424 111 L N 0.350 121.508 121.223 -0.108 0.000 2.079 111 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 111 L C 2.317 179.098 176.870 -0.147 0.000 1.081 111 L CA 0.970 55.737 54.840 -0.122 0.000 0.752 111 L CB -0.403 41.606 42.059 -0.083 0.000 0.896 111 L HN 0.238 nan 8.230 nan 0.000 0.433 112 L N -0.980 120.150 121.223 -0.154 0.000 2.093 112 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 112 L C 2.688 179.431 176.870 -0.211 0.000 1.085 112 L CA 1.205 55.952 54.840 -0.155 0.000 0.755 112 L CB -0.342 41.630 42.059 -0.146 0.000 0.904 112 L HN 0.299 nan 8.230 nan 0.000 0.435 113 Q N -0.549 119.069 119.800 -0.304 0.000 2.050 113 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 113 Q C 2.297 178.105 176.000 -0.319 0.000 0.980 113 Q CA 1.528 57.170 55.803 -0.268 0.000 0.840 113 Q CB -0.421 28.160 28.738 -0.261 0.000 0.898 113 Q HN 0.586 nan 8.270 nan 0.000 0.424 114 G N 0.691 109.290 108.800 -0.335 0.000 2.440 114 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 114 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 114 G C 1.312 176.067 174.900 -0.241 0.000 1.154 114 G CA 0.721 45.578 45.100 -0.405 0.000 0.767 114 G HN 0.222 nan 8.290 nan 0.000 0.552 115 L N 1.019 122.113 121.223 -0.215 0.000 2.072 115 L HA 0.288 4.628 4.340 -0.000 0.000 0.205 115 L C 3.180 179.853 176.870 -0.329 0.000 1.079 115 L CA 1.726 56.392 54.840 -0.290 0.000 0.752 115 L CB -0.631 41.276 42.059 -0.253 0.000 0.906 115 L HN 0.248 nan 8.230 nan 0.000 0.436 116 A N -0.841 121.890 122.820 -0.149 0.000 1.892 116 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 116 A C 2.310 179.905 177.584 0.019 0.000 1.188 116 A CA 2.270 54.288 52.037 -0.031 0.000 0.631 116 A CB -1.259 17.733 19.000 -0.012 0.000 0.822 116 A HN 0.493 nan 8.150 nan 0.000 0.447 117 F N 0.218 120.082 119.950 -0.144 0.000 2.134 117 F HA -0.240 4.287 4.527 0.000 0.000 0.299 117 F C 2.575 178.444 175.800 0.115 0.000 1.097 117 F CA 1.774 59.764 58.000 -0.018 0.000 1.264 117 F CB -0.401 38.452 39.000 -0.246 0.000 1.001 117 F HN 0.332 nan 8.300 nan 0.000 0.479 118 C N -0.019 119.403 119.300 0.204 0.000 2.413 118 C HA -0.221 4.239 4.460 -0.000 0.000 0.277 118 C C 2.732 177.870 174.990 0.246 0.000 1.228 118 C CA 1.243 60.392 59.018 0.219 0.000 1.731 118 C CB -1.555 26.299 27.740 0.189 0.000 2.042 118 C HN 0.508 nan 8.230 nan 0.000 0.468 119 H N 1.491 120.695 119.070 0.224 0.000 2.353 119 H HA -0.068 4.488 4.556 0.000 0.000 0.300 119 H C 2.455 177.885 175.328 0.169 0.000 1.090 119 H CA 1.931 58.158 56.048 0.298 0.000 1.327 119 H CB -0.959 28.934 29.762 0.219 0.000 1.383 119 H HN 0.588 nan 8.280 nan 0.000 0.508 120 S N -0.006 115.748 115.700 0.089 0.000 2.555 120 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 120 S C 0.851 175.165 174.600 -0.475 0.000 0.978 120 S CA 0.642 58.734 58.200 -0.180 0.000 0.934 120 S CB -0.348 62.679 63.200 -0.288 0.000 0.766 120 S HN 0.530 nan 8.310 nan 0.000 0.533 121 H N 1.240 120.202 119.070 -0.181 0.000 2.475 121 H HA 0.345 4.901 4.556 -0.000 0.000 0.276 121 H C 0.312 175.512 175.328 -0.213 0.000 1.126 121 H CA -0.320 55.590 56.048 -0.230 0.000 1.023 121 H CB 0.271 29.849 29.762 -0.307 0.000 1.669 121 H HN 0.407 nan 8.280 nan 0.000 0.573 122 R N -1.581 118.754 120.500 -0.275 0.000 3.516 122 R HA -0.153 4.187 4.340 -0.000 0.000 0.271 122 R C -1.570 174.413 176.300 -0.528 0.000 1.098 122 R CA 0.605 56.169 56.100 -0.894 0.000 0.732 122 R CB -3.246 26.539 30.300 -0.858 0.000 1.152 122 R HN 0.116 nan 8.270 nan 0.000 0.455 123 V N 1.252 121.217 119.914 0.085 0.000 2.417 123 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 123 V C 0.611 177.061 176.094 0.592 0.000 1.024 123 V CA -0.848 61.636 62.300 0.308 0.000 0.861 123 V CB 1.741 33.738 31.823 0.291 0.000 0.985 123 V HN 0.290 nan 8.190 nan 0.000 0.436 124 L N 4.360 125.894 121.223 0.518 0.000 2.276 124 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 124 L C 1.483 178.521 176.870 0.281 0.000 1.061 124 L CA -0.468 54.616 54.840 0.407 0.000 0.807 124 L CB 0.877 43.102 42.059 0.276 0.000 1.177 124 L HN 0.754 nan 8.230 nan 0.000 0.429 125 H N 4.907 124.063 119.070 0.144 0.000 2.284 125 H HA -0.009 4.547 4.556 0.000 0.000 0.304 125 H C 0.640 175.930 175.328 -0.063 0.000 1.069 125 H CA 1.495 57.486 56.048 -0.095 0.000 1.327 125 H CB 0.489 30.096 29.762 -0.259 0.000 1.387 125 H HN 0.599 nan 8.280 nan 0.000 0.498 126 R N 0.036 120.621 120.500 0.141 0.000 3.878 126 R HA -0.175 4.165 4.340 -0.000 0.000 0.330 126 R C -0.757 175.572 176.300 0.047 0.000 1.186 126 R CA 0.947 57.091 56.100 0.073 0.000 0.885 126 R CB -1.604 28.723 30.300 0.045 0.000 1.377 126 R HN 0.360 nan 8.270 nan 0.000 0.523 127 D N 0.067 120.583 120.400 0.195 0.000 3.279 127 D HA 0.200 4.840 4.640 -0.000 0.000 0.336 127 D C -0.588 175.812 176.300 0.167 0.000 1.512 127 D CA -0.185 53.888 54.000 0.122 0.000 0.754 127 D CB 0.398 41.178 40.800 -0.032 0.000 1.278 127 D HN 0.098 nan 8.370 nan 0.000 0.553 128 L N 1.882 123.140 121.223 0.059 0.000 2.360 128 L HA 0.369 4.709 4.340 -0.000 0.000 0.276 128 L C 0.300 176.983 176.870 -0.311 0.000 1.121 128 L CA 0.339 55.061 54.840 -0.197 0.000 0.845 128 L CB 0.513 42.454 42.059 -0.195 0.000 1.143 128 L HN 0.117 nan 8.230 nan 0.000 0.452 129 K N 2.817 122.969 120.400 -0.414 0.000 2.625 129 K HA 0.349 4.669 4.320 -0.000 0.000 0.284 129 K C -2.694 173.678 176.600 -0.380 0.000 0.984 129 K CA -1.294 54.568 56.287 -0.709 0.000 0.865 129 K CB 1.391 33.457 32.500 -0.722 0.000 1.468 129 K HN -0.032 nan 8.250 nan 0.000 0.407 130 P HA -0.186 nan 4.420 nan 0.000 0.222 130 P C 0.604 177.846 177.300 -0.096 0.000 1.147 130 P CA 1.306 64.334 63.100 -0.120 0.000 0.790 130 P CB 0.240 31.935 31.700 -0.009 0.000 0.780 131 Q N -0.419 119.319 119.800 -0.103 0.000 2.291 131 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 131 Q C 1.483 177.422 176.000 -0.101 0.000 0.970 131 Q CA 1.037 56.792 55.803 -0.080 0.000 0.876 131 Q CB -0.571 28.123 28.738 -0.072 0.000 0.935 131 Q HN 0.247 nan 8.270 nan 0.000 0.455 132 N N -0.666 117.956 118.700 -0.130 0.000 2.280 132 N HA 0.137 4.877 4.740 -0.000 0.000 0.192 132 N C -0.825 174.586 175.510 -0.165 0.000 1.109 132 N CA 0.228 53.199 53.050 -0.131 0.000 0.855 132 N CB 0.618 39.042 38.487 -0.104 0.000 0.974 132 N HN 0.173 nan 8.380 nan 0.000 0.482 133 L N 1.304 122.424 121.223 -0.172 0.000 2.298 133 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 133 L C -0.457 176.296 176.870 -0.197 0.000 1.013 133 L CA -0.524 54.199 54.840 -0.196 0.000 0.824 133 L CB 1.538 43.477 42.059 -0.200 0.000 1.221 133 L HN -0.243 nan 8.230 nan 0.000 0.418 134 L N 5.092 126.185 121.223 -0.217 0.000 2.331 134 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 134 L C -0.147 176.549 176.870 -0.290 0.000 1.022 134 L CA -0.736 53.963 54.840 -0.235 0.000 0.812 134 L CB 2.042 43.960 42.059 -0.235 0.000 1.257 134 L HN 0.566 nan 8.230 nan 0.000 0.435 135 I N -0.488 119.905 120.570 -0.295 0.000 2.934 135 I HA 0.655 4.825 4.170 -0.000 0.000 0.306 135 I C -1.251 174.717 176.117 -0.249 0.000 1.110 135 I CA -0.699 60.411 61.300 -0.317 0.000 1.019 135 I CB 2.340 40.099 38.000 -0.402 0.000 1.227 135 I HN 0.664 nan 8.210 nan 0.000 0.434 136 N N 0.689 119.280 118.700 -0.183 0.000 2.772 136 N HA 0.390 5.130 4.740 -0.000 0.000 0.304 136 N C 0.489 176.056 175.510 0.095 0.000 1.329 136 N CA -0.155 52.855 53.050 -0.068 0.000 0.820 136 N CB 0.526 38.885 38.487 -0.213 0.000 1.438 136 N HN 0.711 nan 8.380 nan 0.000 0.569 137 T N -3.174 111.551 114.554 0.285 0.000 2.962 137 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 137 T C 0.824 175.561 174.700 0.063 0.000 1.088 137 T CA 0.950 63.116 62.100 0.110 0.000 1.127 137 T CB -0.281 68.620 68.868 0.055 0.000 0.883 137 T HN 0.587 nan 8.240 nan 0.000 0.493 138 E N 0.900 121.138 120.200 0.064 0.000 2.476 138 E HA 0.230 4.580 4.350 -0.000 0.000 0.191 138 E C 1.348 177.970 176.600 0.037 0.000 1.064 138 E CA 0.194 56.617 56.400 0.039 0.000 0.866 138 E CB -0.257 29.462 29.700 0.031 0.000 0.952 138 E HN 0.730 nan 8.360 nan 0.000 0.492 139 G N 1.012 109.842 108.800 0.051 0.000 2.143 139 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 139 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 139 G C 0.292 175.280 174.900 0.147 0.000 0.981 139 G CA 0.227 45.389 45.100 0.104 0.000 0.665 139 G HN 0.440 nan 8.290 nan 0.000 0.528 140 A N -0.505 122.341 122.820 0.043 0.000 2.293 140 A HA 0.873 5.193 4.320 -0.000 0.000 0.302 140 A C 0.000 177.497 177.584 -0.146 0.000 1.119 140 A CA -0.064 51.963 52.037 -0.017 0.000 0.823 140 A CB 1.140 20.106 19.000 -0.057 0.000 1.097 140 A HN 1.392 nan 8.150 nan 0.000 0.491 141 I N 0.328 120.777 120.570 -0.202 0.000 2.647 141 I HA 0.544 4.714 4.170 -0.000 0.000 0.295 141 I C -1.128 174.859 176.117 -0.217 0.000 1.078 141 I CA -0.630 60.460 61.300 -0.349 0.000 1.048 141 I CB 1.854 39.464 38.000 -0.651 0.000 1.239 141 I HN 0.723 nan 8.210 nan 0.000 0.421 142 K N 7.624 127.899 120.400 -0.209 0.000 2.464 142 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 142 K C -1.416 175.106 176.600 -0.130 0.000 0.933 142 K CA -0.900 55.305 56.287 -0.137 0.000 0.801 142 K CB 2.416 34.853 32.500 -0.105 0.000 1.271 142 K HN 0.503 nan 8.250 nan 0.000 0.430 143 L N 1.915 123.087 121.223 -0.085 0.000 2.455 143 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 143 L C 0.298 177.215 176.870 0.077 0.000 1.174 143 L CA -0.045 54.745 54.840 -0.084 0.000 0.869 143 L CB 0.248 42.262 42.059 -0.074 0.000 1.130 143 L HN 0.786 nan 8.230 nan 0.000 0.474 144 A N 2.068 124.889 122.820 0.001 0.000 2.530 144 A HA 0.578 4.898 4.320 -0.000 0.000 0.288 144 A C -0.568 177.068 177.584 0.086 0.000 1.172 144 A CA -0.439 51.636 52.037 0.064 0.000 0.733 144 A CB 1.317 20.254 19.000 -0.106 0.000 1.320 144 A HN 0.741 nan 8.150 nan 0.000 0.419 145 D N -1.402 119.031 120.400 0.055 0.000 3.620 145 D HA -0.150 4.490 4.640 -0.000 0.000 0.237 145 D C -0.779 175.484 176.300 -0.062 0.000 1.111 145 D CA 0.668 54.678 54.000 0.016 0.000 1.070 145 D CB -1.099 39.675 40.800 -0.044 0.000 0.891 145 D HN 0.429 nan 8.370 nan 0.000 0.412 146 F N 0.613 120.523 119.950 -0.066 0.000 2.663 146 F HA 0.338 4.865 4.527 -0.000 0.000 0.299 146 F C 2.217 177.942 175.800 -0.125 0.000 1.143 146 F CA 0.306 58.220 58.000 -0.142 0.000 1.387 146 F CB 0.439 39.431 39.000 -0.013 0.000 1.019 146 F HN 0.377 nan 8.300 nan 0.000 0.523 147 G N -0.316 108.481 108.800 -0.005 0.000 2.422 147 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 147 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 147 G C 1.440 176.321 174.900 -0.032 0.000 1.140 147 G CA 0.545 45.648 45.100 0.005 0.000 0.775 147 G HN 0.206 nan 8.290 nan 0.000 0.545 148 L N 0.711 121.867 121.223 -0.112 0.000 2.607 148 L HA 0.503 4.843 4.340 -0.000 0.000 0.228 148 L C 1.732 178.544 176.870 -0.095 0.000 1.123 148 L CA -0.838 53.948 54.840 -0.091 0.000 0.890 148 L CB -0.635 41.360 42.059 -0.107 0.000 1.103 148 L HN 0.215 nan 8.230 nan 0.000 0.468 149 A N 1.006 123.760 122.820 -0.111 0.000 2.386 149 A HA 0.504 4.824 4.320 -0.000 0.000 0.246 149 A C 0.455 178.059 177.584 0.034 0.000 1.089 149 A CA -0.061 51.965 52.037 -0.019 0.000 0.790 149 A CB 0.273 19.359 19.000 0.144 0.000 1.042 149 A HN 0.452 nan 8.150 nan 0.000 0.497 150 R N -0.851 119.684 120.500 0.058 0.000 2.634 150 R HA 0.598 4.938 4.340 -0.000 0.000 0.263 150 R C -0.934 175.373 176.300 0.012 0.000 1.060 150 R CA 0.097 56.193 56.100 -0.006 0.000 0.898 150 R CB 0.843 31.076 30.300 -0.111 0.000 1.253 150 R HN 1.243 nan 8.270 nan 0.000 0.461 151 A N 3.518 126.316 122.820 -0.035 0.000 2.404 151 A HA 0.480 4.800 4.320 -0.000 0.000 0.273 151 A C -0.351 177.181 177.584 -0.087 0.000 1.144 151 A CA -0.489 51.509 52.037 -0.065 0.000 0.806 151 A CB -0.523 18.433 19.000 -0.074 0.000 1.080 151 A HN 0.592 nan 8.150 nan 0.000 0.509 152 F N 1.915 121.821 119.950 -0.074 0.000 2.377 152 F HA 0.743 5.270 4.527 -0.000 0.000 0.328 152 F C 0.650 176.494 175.800 0.073 0.000 1.094 152 F CA -0.761 57.222 58.000 -0.028 0.000 1.093 152 F CB 0.696 39.720 39.000 0.040 0.000 1.214 152 F HN 0.587 nan 8.300 nan 0.000 0.518 153 G N 1.189 110.212 108.800 0.372 0.000 2.504 153 G HA2 0.432 4.392 3.960 -0.000 0.000 0.288 153 G HA3 0.432 4.392 3.960 -0.000 0.000 0.288 153 G C 0.540 175.597 174.900 0.262 0.000 1.182 153 G CA -0.451 44.770 45.100 0.202 0.000 0.894 153 G HN 0.873 nan 8.290 nan 0.000 0.521 154 V N -0.175 119.816 119.914 0.129 0.000 2.216 154 V HA 0.018 4.138 4.120 -0.000 0.000 0.242 154 V C -0.978 175.166 176.094 0.084 0.000 1.042 154 V CA 0.801 63.179 62.300 0.131 0.000 0.991 154 V CB -2.217 29.639 31.823 0.056 0.000 0.633 154 V HN 0.609 nan 8.190 nan 0.000 0.449 155 P HA 0.277 nan 4.420 nan 0.000 0.269 155 P C -0.101 177.121 177.300 -0.130 0.000 1.263 155 P CA 0.251 63.294 63.100 -0.095 0.000 0.813 155 P CB 0.545 32.175 31.700 -0.116 0.000 0.868 156 V N 2.924 122.743 119.914 -0.159 0.000 3.332 156 V HA 0.183 4.303 4.120 -0.000 0.000 0.305 156 V C 0.788 176.605 176.094 -0.460 0.000 1.114 156 V CA -0.162 62.032 62.300 -0.178 0.000 1.194 156 V CB -0.100 31.614 31.823 -0.181 0.000 1.027 156 V HN 0.704 nan 8.190 nan 0.000 0.492 157 R N 1.124 121.286 120.500 -0.564 0.000 3.024 157 R HA 0.604 4.944 4.340 -0.000 0.000 0.224 157 R C -0.217 175.671 176.300 -0.687 0.000 1.490 157 R CA -0.695 55.106 56.100 -0.497 0.000 1.057 157 R CB 0.170 30.335 30.300 -0.224 0.000 1.723 157 R HN 0.596 nan 8.270 nan 0.000 0.520 158 T N 1.272 115.676 114.554 -0.250 0.000 2.834 158 T HA 0.201 4.551 4.350 -0.000 0.000 0.298 158 T C -0.958 173.555 174.700 -0.310 0.000 0.966 158 T CA 0.372 62.340 62.100 -0.220 0.000 1.141 158 T CB -0.122 68.726 68.868 -0.033 0.000 0.905 158 T HN 0.218 nan 8.240 nan 0.000 0.535 162 E N 2.381 122.628 120.200 0.078 0.000 2.127 162 E HA 0.330 4.680 4.350 -0.000 0.000 0.295 162 E C -0.831 175.746 176.600 -0.038 0.000 1.155 162 E CA 0.153 56.559 56.400 0.010 0.000 1.201 162 E CB 0.557 30.305 29.700 0.080 0.000 1.083 162 E HN 0.095 nan 8.360 nan 0.000 0.472 163 V N 1.472 121.302 119.914 -0.140 0.000 2.888 163 V HA 0.328 4.448 4.120 -0.000 0.000 0.309 163 V C -0.953 175.069 176.094 -0.121 0.000 1.114 163 V CA -1.040 61.192 62.300 -0.113 0.000 0.940 163 V CB 2.251 33.999 31.823 -0.124 0.000 1.021 163 V HN 0.284 nan 8.190 nan 0.000 0.426 164 V N 2.821 122.704 119.914 -0.052 0.000 3.511 164 V HA -0.167 3.953 4.120 -0.000 0.000 0.502 164 V C 0.285 176.401 176.094 0.037 0.000 0.682 164 V CA 0.515 62.822 62.300 0.011 0.000 2.051 164 V CB -1.334 30.508 31.823 0.033 0.000 2.482 164 V HN 1.067 nan 8.190 nan 0.000 0.508 165 T N 6.040 120.643 114.554 0.080 0.000 2.905 165 T HA 0.131 4.481 4.350 -0.000 0.000 0.299 165 T C 1.164 175.956 174.700 0.154 0.000 1.024 165 T CA 0.614 62.768 62.100 0.090 0.000 1.151 165 T CB 0.651 69.590 68.868 0.118 0.000 0.987 165 T HN 0.952 nan 8.240 nan 0.000 0.535 166 L N 4.085 125.351 121.223 0.071 0.000 2.021 166 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 166 L C 1.850 178.861 176.870 0.235 0.000 1.074 166 L CA 2.017 56.928 54.840 0.119 0.000 0.760 166 L CB -0.621 41.505 42.059 0.110 0.000 0.889 166 L HN 0.763 nan 8.230 nan 0.000 0.433 167 W N -0.985 120.266 121.300 -0.082 0.000 2.387 167 W HA -0.175 4.485 4.660 -0.000 0.000 0.272 167 W C 1.668 177.939 176.519 -0.413 0.000 1.224 167 W CA 0.923 58.078 57.345 -0.318 0.000 1.210 167 W CB -0.973 28.129 29.460 -0.597 0.000 1.125 167 W HN 0.321 nan 8.180 nan 0.000 0.572 168 Y N -1.301 119.222 120.300 0.372 0.000 2.612 168 Y HA 0.279 4.829 4.550 -0.000 0.000 0.250 168 Y C 1.106 177.227 175.900 0.368 0.000 1.175 168 Y CA -0.814 57.498 58.100 0.354 0.000 1.205 168 Y CB -0.337 38.262 38.460 0.231 0.000 1.201 168 Y HN -0.349 nan 8.280 nan 0.000 0.532 169 R N 1.872 122.561 120.500 0.315 0.000 2.340 169 R HA 0.583 4.923 4.340 -0.000 0.000 0.300 169 R C 0.229 176.422 176.300 -0.178 0.000 1.069 169 R CA -0.233 55.917 56.100 0.082 0.000 0.984 169 R CB 0.499 30.800 30.300 0.001 0.000 1.003 169 R HN 0.236 nan 8.270 nan 0.000 0.459 170 A N 6.356 128.930 122.820 -0.410 0.000 2.466 170 A HA 0.187 4.507 4.320 -0.000 0.000 0.238 170 A C -1.509 175.666 177.584 -0.682 0.000 1.074 170 A CA -1.225 50.221 52.037 -0.986 0.000 0.774 170 A CB 0.067 18.765 19.000 -0.504 0.000 1.015 170 A HN 0.750 nan 8.150 nan 0.000 0.498 171 P HA -0.242 nan 4.420 nan 0.000 0.216 171 P C 1.111 178.453 177.300 0.070 0.000 1.150 171 P CA 1.732 64.701 63.100 -0.218 0.000 0.837 171 P CB -0.037 31.679 31.700 0.027 0.000 0.786 172 E N 0.552 120.805 120.200 0.089 0.000 2.160 172 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 172 E C 2.088 178.779 176.600 0.151 0.000 0.991 172 E CA 1.150 57.698 56.400 0.248 0.000 0.810 172 E CB -1.137 28.711 29.700 0.247 0.000 0.742 172 E HN 0.315 nan 8.360 nan 0.000 0.466 173 I N 0.788 121.364 120.570 0.009 0.000 2.406 173 I HA -0.161 4.009 4.170 -0.000 0.000 0.249 173 I C 2.638 178.811 176.117 0.093 0.000 1.122 173 I CA 0.523 61.818 61.300 -0.009 0.000 1.431 173 I CB -0.141 37.711 38.000 -0.246 0.000 1.087 173 I HN 0.000 nan 8.210 nan 0.000 0.424 174 L N 0.197 121.438 121.223 0.030 0.000 2.141 174 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 174 L C 2.037 178.990 176.870 0.138 0.000 1.094 174 L CA 1.199 56.076 54.840 0.061 0.000 0.763 174 L CB -0.229 41.810 42.059 -0.034 0.000 0.908 174 L HN 0.268 nan 8.230 nan 0.000 0.437 175 L N -0.321 121.004 121.223 0.170 0.000 2.612 175 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 175 L C 1.315 178.280 176.870 0.159 0.000 1.140 175 L CA 0.283 55.241 54.840 0.196 0.000 0.896 175 L CB -0.500 41.695 42.059 0.228 0.000 1.065 175 L HN 0.399 nan 8.230 nan 0.000 0.447 176 G N 0.095 109.004 108.800 0.182 0.000 2.249 176 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.273 176 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.273 176 G C 0.407 175.371 174.900 0.106 0.000 1.036 176 G CA 0.309 45.491 45.100 0.137 0.000 0.824 176 G HN 0.440 nan 8.290 nan 0.000 0.504 177 C N 0.260 119.649 119.300 0.148 0.000 2.676 177 C HA 0.475 4.935 4.460 -0.000 0.000 0.416 177 C C 2.421 177.463 174.990 0.086 0.000 1.299 177 C CA 0.535 59.617 59.018 0.105 0.000 2.048 177 C CB 0.469 28.311 27.740 0.169 0.000 2.713 177 C HN 0.775 nan 8.230 nan 0.000 0.624 178 K N 2.904 123.254 120.400 -0.083 0.000 2.097 178 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 178 K C -0.402 176.094 176.600 -0.174 0.000 1.050 178 K CA 1.294 57.445 56.287 -0.226 0.000 0.938 178 K CB -0.203 31.986 32.500 -0.518 0.000 0.718 178 K HN 0.713 nan 8.250 nan 0.000 0.442 179 Y N 0.455 120.765 120.300 0.018 0.000 2.409 179 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 179 Y C -0.380 175.558 175.900 0.062 0.000 1.033 179 Y CA -1.786 56.267 58.100 -0.078 0.000 1.094 179 Y CB 1.249 39.660 38.460 -0.081 0.000 1.210 179 Y HN 0.119 nan 8.280 nan 0.000 0.456 180 Y N -1.431 118.979 120.300 0.184 0.000 2.625 180 Y HA 0.830 5.380 4.550 -0.000 0.000 0.338 180 Y C -0.518 175.418 175.900 0.060 0.000 1.123 180 Y CA -1.176 56.994 58.100 0.117 0.000 1.046 180 Y CB 1.602 40.127 38.460 0.109 0.000 1.299 180 Y HN 0.530 nan 8.280 nan 0.000 0.464 181 S N -0.639 115.169 115.700 0.180 0.000 4.205 181 S HA 0.271 4.741 4.470 -0.000 0.000 0.268 181 S C 1.058 175.573 174.600 -0.142 0.000 1.082 181 S CA 0.112 58.261 58.200 -0.084 0.000 1.431 181 S CB 0.390 63.444 63.200 -0.243 0.000 1.370 181 S HN 1.088 nan 8.310 nan 0.000 0.740 182 T N 0.663 114.966 114.554 -0.418 0.000 2.915 182 T HA 0.113 4.463 4.350 -0.000 0.000 0.269 182 T C 1.790 176.343 174.700 -0.245 0.000 1.071 182 T CA 1.424 63.169 62.100 -0.592 0.000 1.132 182 T CB -0.855 67.437 68.868 -0.959 0.000 0.878 182 T HN 0.672 nan 8.240 nan 0.000 0.479 183 A N 1.992 124.751 122.820 -0.103 0.000 2.024 183 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 183 A C 2.692 180.335 177.584 0.099 0.000 1.164 183 A CA 1.851 53.900 52.037 0.020 0.000 0.643 183 A CB -1.210 17.803 19.000 0.021 0.000 0.806 183 A HN 0.870 nan 8.150 nan 0.000 0.451 184 V N -1.852 118.108 119.914 0.077 0.000 2.407 184 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 184 V C 1.758 177.956 176.094 0.172 0.000 1.055 184 V CA 2.540 64.897 62.300 0.094 0.000 1.049 184 V CB -0.814 30.994 31.823 -0.025 0.000 0.662 184 V HN 0.405 nan 8.190 nan 0.000 0.455 185 D N 0.556 121.058 120.400 0.170 0.000 2.144 185 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 185 D C 2.229 178.658 176.300 0.215 0.000 0.978 185 D CA 1.581 55.712 54.000 0.218 0.000 0.833 185 D CB -0.130 40.880 40.800 0.350 0.000 0.961 185 D HN 0.436 nan 8.370 nan 0.000 0.470 186 I N 0.420 121.123 120.570 0.223 0.000 2.179 186 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 186 I C 2.423 178.666 176.117 0.210 0.000 1.088 186 I CA 0.758 62.174 61.300 0.192 0.000 1.357 186 I CB -1.123 36.977 38.000 0.166 0.000 1.051 186 I HN 0.289 nan 8.210 nan 0.000 0.409 187 W N 2.430 123.778 121.300 0.080 0.000 2.315 187 W HA -0.277 4.383 4.660 0.000 0.000 0.323 187 W C 2.635 179.236 176.519 0.137 0.000 1.233 187 W CA 2.243 59.644 57.345 0.093 0.000 1.267 187 W CB -0.475 29.029 29.460 0.073 0.000 1.160 187 W HN 0.124 nan 8.180 nan 0.000 0.474 188 S N 1.443 117.383 115.700 0.400 0.000 2.374 188 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 188 S C 1.982 176.676 174.600 0.157 0.000 1.037 188 S CA 1.674 60.068 58.200 0.323 0.000 1.024 188 S CB -0.985 62.365 63.200 0.251 0.000 0.861 188 S HN 0.322 nan 8.310 nan 0.000 0.456 189 L N 0.984 122.267 121.223 0.100 0.000 2.046 189 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 189 L C 2.651 179.566 176.870 0.076 0.000 1.077 189 L CA 1.474 56.352 54.840 0.063 0.000 0.747 189 L CB -1.260 40.831 42.059 0.053 0.000 0.896 189 L HN 0.480 nan 8.230 nan 0.000 0.432 190 G N -0.730 108.080 108.800 0.017 0.000 2.476 190 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 190 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 190 G C 1.636 176.475 174.900 -0.102 0.000 1.164 190 G CA 1.020 46.093 45.100 -0.045 0.000 0.768 190 G HN 0.457 nan 8.290 nan 0.000 0.560 191 C N 0.269 119.470 119.300 -0.165 0.000 2.413 191 C HA -0.020 4.440 4.460 -0.000 0.000 0.276 191 C C 2.871 177.885 174.990 0.041 0.000 1.236 191 C CA 0.717 59.661 59.018 -0.123 0.000 1.735 191 C CB -1.037 26.745 27.740 0.071 0.000 2.031 191 C HN 0.483 nan 8.230 nan 0.000 0.474 192 I N -0.110 120.547 120.570 0.145 0.000 2.315 192 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 192 I C 2.395 178.624 176.117 0.186 0.000 1.117 192 I CA 1.212 62.603 61.300 0.152 0.000 1.404 192 I CB -0.555 37.485 38.000 0.067 0.000 1.071 192 I HN 0.232 nan 8.210 nan 0.000 0.419 193 F N 2.310 122.255 119.950 -0.009 0.000 2.043 193 F HA -0.314 4.213 4.527 -0.000 0.000 0.297 193 F C 2.515 178.285 175.800 -0.050 0.000 1.121 193 F CA 1.522 59.511 58.000 -0.017 0.000 1.199 193 F CB -1.078 37.884 39.000 -0.064 0.000 0.968 193 F HN 0.068 nan 8.300 nan 0.000 0.478 194 A N -0.143 122.555 122.820 -0.204 0.000 1.917 194 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 194 A C 2.285 179.758 177.584 -0.184 0.000 1.182 194 A CA 2.030 53.862 52.037 -0.341 0.000 0.633 194 A CB -1.177 17.598 19.000 -0.374 0.000 0.819 194 A HN 0.625 nan 8.150 nan 0.000 0.448 195 E N -0.899 119.254 120.200 -0.078 0.000 2.150 195 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 195 E C 2.025 178.644 176.600 0.033 0.000 0.985 195 E CA 1.073 57.462 56.400 -0.018 0.000 0.814 195 E CB -0.181 29.563 29.700 0.073 0.000 0.752 195 E HN 0.660 nan 8.360 nan 0.000 0.466 196 M N -0.091 119.568 119.600 0.098 0.000 2.229 196 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 196 M C 2.156 178.510 176.300 0.089 0.000 1.063 196 M CA 0.859 56.248 55.300 0.149 0.000 1.114 196 M CB 0.134 32.895 32.600 0.268 0.000 1.387 196 M HN 0.113 nan 8.290 nan 0.000 0.420 197 V N -0.132 119.800 119.914 0.029 0.000 2.283 197 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 197 V C 2.415 178.480 176.094 -0.048 0.000 1.039 197 V CA 2.297 64.584 62.300 -0.021 0.000 1.016 197 V CB -0.937 30.812 31.823 -0.122 0.000 0.650 197 V HN 0.602 nan 8.190 nan 0.000 0.449 198 T N -3.010 111.498 114.554 -0.077 0.000 3.086 198 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 198 T C 1.064 175.725 174.700 -0.065 0.000 1.074 198 T CA 0.011 62.061 62.100 -0.083 0.000 0.988 198 T CB -0.175 68.622 68.868 -0.119 0.000 0.988 198 T HN 0.436 nan 8.240 nan 0.000 0.530 199 R N 0.806 121.280 120.500 -0.042 0.000 3.847 199 R HA -0.197 4.143 4.340 -0.000 0.000 0.304 199 R C -0.052 176.233 176.300 -0.024 0.000 1.203 199 R CA 1.314 57.397 56.100 -0.028 0.000 0.835 199 R CB -1.852 28.419 30.300 -0.048 0.000 1.253 199 R HN 0.813 nan 8.270 nan 0.000 0.516 200 R N -1.531 118.942 120.500 -0.046 0.000 2.740 200 R HA 0.750 5.090 4.340 -0.000 0.000 0.273 200 R C -0.770 175.469 176.300 -0.102 0.000 0.998 200 R CA -0.532 55.535 56.100 -0.054 0.000 0.900 200 R CB 1.454 31.706 30.300 -0.080 0.000 1.223 200 R HN 0.033 nan 8.270 nan 0.000 0.466 201 A N 2.095 124.846 122.820 -0.114 0.000 2.531 201 A HA 0.070 4.390 4.320 -0.000 0.000 0.236 201 A C 0.820 178.169 177.584 -0.392 0.000 1.062 201 A CA -0.430 51.473 52.037 -0.223 0.000 0.760 201 A CB 0.213 18.986 19.000 -0.377 0.000 0.995 201 A HN 0.764 nan 8.150 nan 0.000 0.501 202 L N 1.899 122.825 121.223 -0.494 0.000 2.023 202 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 202 L C 0.127 176.481 176.870 -0.860 0.000 1.073 202 L CA 1.771 56.145 54.840 -0.776 0.000 0.745 202 L CB -0.321 41.098 42.059 -1.067 0.000 0.900 202 L HN 0.581 nan 8.230 nan 0.000 0.435 203 F N 1.264 120.977 119.950 -0.394 0.000 2.453 203 F HA 0.435 4.962 4.527 0.000 0.000 0.358 203 F C -2.145 173.208 175.800 -0.744 0.000 1.129 203 F CA -2.972 54.775 58.000 -0.422 0.000 1.200 203 F CB 0.241 39.098 39.000 -0.239 0.000 1.431 203 F HN 0.024 nan 8.300 nan 0.000 0.503 204 P HA 0.194 nan 4.420 nan 0.000 0.214 204 P C 0.655 177.523 177.300 -0.720 0.000 1.826 204 P CA 0.051 62.146 63.100 -1.674 0.000 0.977 204 P CB 0.466 31.283 31.700 -1.471 0.000 1.930 205 G N 0.884 109.457 108.800 -0.379 0.000 2.594 205 G HA2 0.027 3.987 3.960 -0.000 0.000 0.243 205 G HA3 0.027 3.987 3.960 -0.000 0.000 0.243 205 G C 0.380 175.379 174.900 0.165 0.000 1.229 205 G CA -0.280 44.785 45.100 -0.058 0.000 0.843 205 G HN 0.201 nan 8.290 nan 0.000 0.578 206 D N -1.045 119.408 120.400 0.088 0.000 2.379 206 D HA 0.113 4.753 4.640 -0.000 0.000 0.208 206 D C 1.070 177.406 176.300 0.059 0.000 1.065 206 D CA 0.861 54.928 54.000 0.111 0.000 0.848 206 D CB 0.586 41.426 40.800 0.067 0.000 0.949 206 D HN 0.461 nan 8.370 nan 0.000 0.509 207 S N -1.251 114.460 115.700 0.019 0.000 2.636 207 S HA 0.231 4.701 4.470 -0.000 0.000 0.268 207 S C 0.677 175.246 174.600 -0.052 0.000 1.159 207 S CA -0.779 57.412 58.200 -0.015 0.000 0.815 207 S CB 2.316 65.492 63.200 -0.041 0.000 1.130 207 S HN -0.192 nan 8.310 nan 0.000 0.471 208 E N -0.187 119.982 120.200 -0.052 0.000 2.049 208 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 208 E C 1.504 178.005 176.600 -0.165 0.000 1.007 208 E CA 1.533 57.892 56.400 -0.069 0.000 0.809 208 E CB -0.271 29.416 29.700 -0.020 0.000 0.749 208 E HN 0.512 nan 8.360 nan 0.000 0.450 209 I N 1.658 122.090 120.570 -0.230 0.000 2.226 209 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 209 I C 2.130 177.816 176.117 -0.718 0.000 1.100 209 I CA 1.411 62.422 61.300 -0.483 0.000 1.374 209 I CB -0.747 36.971 38.000 -0.470 0.000 1.057 209 I HN 0.065 nan 8.210 nan 0.000 0.413 210 D N -0.501 119.639 120.400 -0.434 0.000 2.144 210 D HA -0.237 4.403 4.640 -0.000 0.000 0.200 210 D C 2.133 178.300 176.300 -0.222 0.000 0.978 210 D CA 1.116 54.944 54.000 -0.288 0.000 0.833 210 D CB 0.020 40.734 40.800 -0.143 0.000 0.961 210 D HN 0.205 nan 8.370 nan 0.000 0.470 211 Q N 0.092 119.768 119.800 -0.207 0.000 2.020 211 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 211 Q C 2.315 178.103 176.000 -0.353 0.000 0.982 211 Q CA 1.315 56.999 55.803 -0.198 0.000 0.838 211 Q CB -0.580 28.094 28.738 -0.107 0.000 0.899 211 Q HN 0.384 nan 8.270 nan 0.000 0.423 212 L N -0.616 120.355 121.223 -0.420 0.000 2.012 212 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 212 L C 2.215 178.562 176.870 -0.873 0.000 1.073 212 L CA 1.240 55.645 54.840 -0.724 0.000 0.748 212 L CB -0.547 41.207 42.059 -0.509 0.000 0.891 212 L HN 0.293 nan 8.230 nan 0.000 0.431 213 F N 0.461 120.068 119.950 -0.571 0.000 2.126 213 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 213 F C 2.767 178.310 175.800 -0.429 0.000 1.096 213 F CA 1.288 59.066 58.000 -0.368 0.000 1.255 213 F CB -1.013 37.856 39.000 -0.218 0.000 0.997 213 F HN 0.053 nan 8.300 nan 0.000 0.479 214 R N -0.151 120.219 120.500 -0.216 0.000 2.120 214 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 214 R C 2.281 178.328 176.300 -0.421 0.000 1.123 214 R CA 1.230 57.183 56.100 -0.244 0.000 0.975 214 R CB -0.423 29.782 30.300 -0.158 0.000 0.866 214 R HN 0.291 nan 8.270 nan 0.000 0.446 215 I N -0.141 119.987 120.570 -0.737 0.000 2.193 215 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 215 I C 1.524 177.453 176.117 -0.314 0.000 1.084 215 I CA 1.153 61.880 61.300 -0.956 0.000 1.365 215 I CB -0.206 37.282 38.000 -0.854 0.000 1.064 215 I HN 0.023 nan 8.210 nan 0.000 0.410 216 F N 0.896 120.811 119.950 -0.059 0.000 2.250 216 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 216 F C 2.520 178.281 175.800 -0.066 0.000 1.077 216 F CA 0.818 58.844 58.000 0.043 0.000 1.348 216 F CB -1.154 37.847 39.000 0.001 0.000 1.040 216 F HN -0.035 nan 8.300 nan 0.000 0.509 217 R N 0.175 120.616 120.500 -0.099 0.000 2.103 217 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 217 R C 2.092 178.336 176.300 -0.093 0.000 1.132 217 R CA 2.360 58.322 56.100 -0.229 0.000 0.925 217 R CB -1.260 28.886 30.300 -0.256 0.000 0.842 217 R HN 0.264 nan 8.270 nan 0.000 0.430 218 T N 1.129 115.658 114.554 -0.042 0.000 2.937 218 T HA 0.070 4.420 4.350 -0.000 0.000 0.260 218 T C 1.801 176.463 174.700 -0.063 0.000 1.051 218 T CA 0.727 62.799 62.100 -0.048 0.000 1.141 218 T CB 0.080 69.004 68.868 0.092 0.000 0.879 218 T HN 0.144 nan 8.240 nan 0.000 0.459 219 L N 0.401 121.654 121.223 0.051 0.000 2.616 219 L HA 0.367 4.707 4.340 -0.000 0.000 0.229 219 L C 1.053 178.106 176.870 0.305 0.000 1.110 219 L CA -0.190 54.722 54.840 0.119 0.000 0.884 219 L CB -0.422 41.654 42.059 0.028 0.000 1.115 219 L HN 0.434 nan 8.230 nan 0.000 0.481 220 G N 1.294 110.271 108.800 0.296 0.000 3.396 220 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.682 220 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.682 220 G C 0.044 175.153 174.900 0.349 0.000 0.924 220 G CA -0.408 44.870 45.100 0.296 0.000 0.770 220 G HN 0.060 nan 8.290 nan 0.000 0.484 221 T N 4.942 119.646 114.554 0.249 0.000 2.588 221 T HA 0.237 4.587 4.350 -0.000 0.000 0.236 221 T C -1.315 173.325 174.700 -0.101 0.000 1.027 221 T CA 1.036 63.115 62.100 -0.036 0.000 1.167 221 T CB 0.313 69.156 68.868 -0.041 0.000 1.014 221 T HN 0.662 nan 8.240 nan 0.000 0.476 222 P HA 0.364 nan 4.420 nan 0.000 0.286 222 P C -0.649 176.580 177.300 -0.118 0.000 1.269 222 P CA -0.636 62.296 63.100 -0.280 0.000 0.787 222 P CB 0.952 32.241 31.700 -0.685 0.000 0.920 223 D N 0.357 120.739 120.400 -0.030 0.000 2.525 223 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 223 D C 0.882 177.168 176.300 -0.023 0.000 1.072 223 D CA -0.655 53.323 54.000 -0.037 0.000 1.067 223 D CB 0.707 41.501 40.800 -0.010 0.000 1.282 223 D HN 0.086 nan 8.370 nan 0.000 0.587 224 E N -0.433 119.732 120.200 -0.058 0.000 2.265 224 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 224 E C 1.970 178.594 176.600 0.040 0.000 0.996 224 E CA 0.536 56.909 56.400 -0.045 0.000 0.832 224 E CB -0.045 29.611 29.700 -0.072 0.000 0.756 224 E HN 0.383 nan 8.360 nan 0.000 0.491 225 V N 0.367 120.315 119.914 0.056 0.000 2.302 225 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 225 V C 2.371 178.551 176.094 0.143 0.000 1.036 225 V CA 1.148 63.500 62.300 0.085 0.000 1.020 225 V CB -0.320 31.544 31.823 0.068 0.000 0.657 225 V HN 0.095 nan 8.190 nan 0.000 0.453 226 V N -1.479 118.534 119.914 0.165 0.000 2.667 226 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 226 V C 0.461 176.776 176.094 0.369 0.000 1.065 226 V CA 1.139 63.580 62.300 0.234 0.000 1.083 226 V CB 0.260 32.212 31.823 0.215 0.000 0.692 226 V HN 0.745 nan 8.190 nan 0.000 0.468 227 W N 1.985 123.344 121.300 0.098 0.000 2.534 227 W HA 0.460 5.120 4.660 0.000 0.000 0.292 227 W C -3.172 173.370 176.519 0.038 0.000 1.027 227 W CA -3.354 54.056 57.345 0.108 0.000 1.304 227 W CB 0.681 30.209 29.460 0.114 0.000 1.187 227 W HN 0.065 nan 8.180 nan 0.000 0.356 228 P HA 0.257 nan 4.420 nan 0.000 0.258 228 P C 0.848 178.164 177.300 0.027 0.000 1.214 228 P CA 1.922 65.096 63.100 0.124 0.000 0.872 228 P CB 0.308 32.093 31.700 0.142 0.000 0.890 229 G N 1.452 110.131 108.800 -0.202 0.000 2.273 229 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.162 229 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.162 229 G C 0.847 175.389 174.900 -0.597 0.000 1.006 229 G CA 0.045 44.964 45.100 -0.301 0.000 0.704 229 G HN 0.298 nan 8.290 nan 0.000 0.487 230 V N 1.776 121.144 119.914 -0.910 0.000 2.252 230 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 230 V C 3.217 178.677 176.094 -1.057 0.000 1.056 230 V CA 3.401 65.025 62.300 -1.127 0.000 1.022 230 V CB -1.839 29.407 31.823 -0.961 0.000 0.641 230 V HN 0.798 nan 8.190 nan 0.000 0.445 231 T N -1.535 112.349 114.554 -1.116 0.000 2.759 231 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 231 T C 1.565 175.921 174.700 -0.572 0.000 1.042 231 T CA 1.751 63.110 62.100 -1.235 0.000 1.140 231 T CB -0.591 67.883 68.868 -0.656 0.000 0.864 231 T HN 0.434 nan 8.240 nan 0.000 0.455 232 S N 1.194 116.657 115.700 -0.394 0.000 2.763 232 S HA 0.438 4.908 4.470 -0.000 0.000 0.237 232 S C 0.083 174.584 174.600 -0.165 0.000 0.966 232 S CA -0.330 57.741 58.200 -0.214 0.000 1.017 232 S CB -0.596 62.505 63.200 -0.166 0.000 0.780 232 S HN 0.415 nan 8.310 nan 0.000 0.476 233 M N 1.870 121.367 119.600 -0.173 0.000 2.318 233 M HA 0.331 4.811 4.480 -0.000 0.000 0.347 233 M C -1.946 174.361 176.300 0.012 0.000 1.175 233 M CA -2.278 52.978 55.300 -0.073 0.000 1.075 233 M CB 1.341 33.894 32.600 -0.077 0.000 1.614 233 M HN -0.153 nan 8.290 nan 0.000 0.456 234 P HA -0.065 nan 4.420 nan 0.000 0.230 234 P C -0.214 177.109 177.300 0.039 0.000 1.158 234 P CA 1.154 64.260 63.100 0.009 0.000 0.769 234 P CB 0.257 31.948 31.700 -0.016 0.000 0.807 235 D N -3.245 117.207 120.400 0.087 0.000 2.469 235 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 235 D C -0.082 176.332 176.300 0.190 0.000 1.135 235 D CA -0.317 53.752 54.000 0.115 0.000 0.834 235 D CB 0.168 41.041 40.800 0.122 0.000 1.009 235 D HN 0.174 nan 8.370 nan 0.000 0.507 236 Y N 2.452 122.785 120.300 0.056 0.000 2.442 236 Y HA 0.117 4.667 4.550 -0.000 0.000 0.330 236 Y C -0.149 175.659 175.900 -0.153 0.000 1.129 236 Y CA 0.136 58.266 58.100 0.050 0.000 1.365 236 Y CB 0.391 38.827 38.460 -0.039 0.000 1.233 236 Y HN -0.372 nan 8.280 nan 0.000 0.529 237 K N 7.997 127.815 120.400 -0.970 0.000 2.292 237 K HA 0.302 4.622 4.320 -0.000 0.000 0.257 237 K C -2.171 173.691 176.600 -1.229 0.000 0.940 237 K CA -1.831 53.860 56.287 -0.993 0.000 0.811 237 K CB 1.773 33.668 32.500 -1.008 0.000 1.120 237 K HN 0.357 nan 8.250 nan 0.000 0.428 238 P HA -0.180 nan 4.420 nan 0.000 0.222 238 P C 0.759 177.844 177.300 -0.359 0.000 1.147 238 P CA 0.980 63.880 63.100 -0.333 0.000 0.790 238 P CB 0.213 31.835 31.700 -0.130 0.000 0.780 239 S N -1.716 113.732 115.700 -0.421 0.000 2.603 239 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 239 S C 0.564 175.071 174.600 -0.155 0.000 0.972 239 S CA -0.162 57.885 58.200 -0.255 0.000 0.935 239 S CB -1.527 61.562 63.200 -0.185 0.000 0.769 239 S HN 0.041 nan 8.310 nan 0.000 0.536 240 F N 3.223 123.061 119.950 -0.186 0.000 2.578 240 F HA 0.270 4.797 4.527 0.000 0.000 0.381 240 F C -1.907 173.759 175.800 -0.223 0.000 1.069 240 F CA -2.278 55.613 58.000 -0.181 0.000 1.231 240 F CB -0.104 38.730 39.000 -0.277 0.000 1.086 240 F HN 0.097 nan 8.300 nan 0.000 0.564 241 P HA 0.081 nan 4.420 nan 0.000 0.274 241 P C -1.067 176.022 177.300 -0.351 0.000 1.231 241 P CA -0.570 62.276 63.100 -0.424 0.000 0.790 241 P CB 0.610 31.669 31.700 -1.067 0.000 0.951 242 K N 1.943 122.120 120.400 -0.371 0.000 2.127 242 K HA 0.127 4.447 4.320 -0.000 0.000 0.261 242 K C -0.644 175.834 176.600 -0.203 0.000 1.129 242 K CA -0.054 56.114 56.287 -0.198 0.000 0.993 242 K CB 0.118 32.526 32.500 -0.153 0.000 1.410 242 K HN 0.471 nan 8.250 nan 0.000 0.380 243 W N 1.561 122.835 121.300 -0.043 0.000 2.433 243 W HA 0.344 5.004 4.660 0.000 0.000 0.315 243 W C 0.283 176.807 176.519 0.008 0.000 1.087 243 W CA -1.239 56.094 57.345 -0.019 0.000 1.205 243 W CB 1.247 30.698 29.460 -0.016 0.000 1.288 243 W HN 0.436 nan 8.180 nan 0.000 0.504 244 A N 4.265 127.232 122.820 0.245 0.000 2.407 244 A HA 0.291 4.611 4.320 -0.000 0.000 0.248 244 A C 0.400 178.072 177.584 0.147 0.000 1.082 244 A CA -0.416 51.714 52.037 0.155 0.000 0.785 244 A CB 0.304 19.366 19.000 0.104 0.000 1.020 244 A HN 0.666 nan 8.150 nan 0.000 0.489 245 R N 1.987 122.558 120.500 0.119 0.000 2.401 245 R HA 0.104 4.444 4.340 -0.000 0.000 0.299 245 R C -0.167 176.148 176.300 0.025 0.000 1.064 245 R CA -0.124 56.027 56.100 0.084 0.000 1.000 245 R CB 0.337 30.706 30.300 0.115 0.000 0.973 245 R HN 0.857 nan 8.270 nan 0.000 0.438 246 Q N 2.988 122.761 119.800 -0.046 0.000 2.394 246 Q HA 0.024 4.364 4.340 -0.000 0.000 0.248 246 Q C -0.166 175.758 176.000 -0.127 0.000 0.992 246 Q CA -0.189 55.561 55.803 -0.088 0.000 0.888 246 Q CB 0.878 29.532 28.738 -0.139 0.000 1.257 246 Q HN 0.661 nan 8.270 nan 0.000 0.462 247 D N 0.605 120.967 120.400 -0.063 0.000 2.304 247 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 247 D C -0.167 176.101 176.300 -0.054 0.000 1.089 247 D CA -0.396 53.607 54.000 0.006 0.000 0.910 247 D CB 0.647 41.478 40.800 0.051 0.000 1.199 247 D HN 0.441 nan 8.370 nan 0.000 0.426 248 F N 0.704 120.623 119.950 -0.051 0.000 2.546 248 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 248 F C 2.788 178.531 175.800 -0.095 0.000 1.120 248 F CA 0.928 58.876 58.000 -0.087 0.000 1.456 248 F CB -0.163 38.773 39.000 -0.107 0.000 1.088 248 F HN 0.455 nan 8.300 nan 0.000 0.572 249 S N -1.297 114.445 115.700 0.070 0.000 2.555 249 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 249 S C 1.861 176.442 174.600 -0.032 0.000 0.978 249 S CA 0.626 58.833 58.200 0.011 0.000 0.934 249 S CB -0.051 63.158 63.200 0.015 0.000 0.766 249 S HN 0.126 nan 8.310 nan 0.000 0.533 250 K N 0.944 121.307 120.400 -0.062 0.000 2.287 250 K HA 0.422 4.742 4.320 -0.000 0.000 0.199 250 K C 1.902 178.416 176.600 -0.143 0.000 1.061 250 K CA 0.554 56.786 56.287 -0.092 0.000 0.976 250 K CB -0.899 31.549 32.500 -0.086 0.000 0.898 250 K HN 0.191 nan 8.250 nan 0.000 0.492 251 V N 0.187 119.971 119.914 -0.216 0.000 2.250 251 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 251 V C 0.689 176.655 176.094 -0.213 0.000 1.060 251 V CA 1.362 63.486 62.300 -0.293 0.000 1.030 251 V CB -0.169 31.330 31.823 -0.541 0.000 0.643 251 V HN -0.013 nan 8.190 nan 0.000 0.445 252 V N 1.252 121.074 119.914 -0.153 0.000 2.516 252 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 252 V C -1.542 174.490 176.094 -0.104 0.000 0.992 252 V CA -0.842 61.368 62.300 -0.150 0.000 0.857 252 V CB 1.786 33.486 31.823 -0.206 0.000 1.047 252 V HN 0.251 nan 8.190 nan 0.000 0.455 253 P HA -0.090 nan 4.420 nan 0.000 0.215 253 P C -1.373 175.899 177.300 -0.048 0.000 1.163 253 P CA 1.756 64.819 63.100 -0.061 0.000 0.894 253 P CB -0.838 30.827 31.700 -0.059 0.000 0.791 254 P HA 0.097 nan 4.420 nan 0.000 0.249 254 P C 0.164 177.455 177.300 -0.015 0.000 1.241 254 P CA 0.105 63.188 63.100 -0.028 0.000 0.781 254 P CB -0.178 31.507 31.700 -0.025 0.000 1.088 255 L N 1.524 122.724 121.223 -0.038 0.000 2.350 255 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 255 L C 0.599 177.467 176.870 -0.003 0.000 1.099 255 L CA -0.566 54.254 54.840 -0.033 0.000 0.808 255 L CB 0.371 42.352 42.059 -0.131 0.000 1.149 255 L HN -0.070 nan 8.230 nan 0.000 0.442 256 D N 1.449 121.874 120.400 0.040 0.000 2.398 256 D HA 0.006 4.646 4.640 -0.000 0.000 0.264 256 D C 0.724 177.041 176.300 0.027 0.000 1.263 256 D CA -0.126 53.904 54.000 0.050 0.000 1.037 256 D CB 0.218 41.074 40.800 0.092 0.000 1.101 256 D HN 0.622 nan 8.370 nan 0.000 0.551 257 E N -0.930 119.293 120.200 0.037 0.000 2.110 257 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 257 E C 0.990 177.608 176.600 0.030 0.000 0.988 257 E CA 1.087 57.501 56.400 0.024 0.000 0.804 257 E CB 0.084 29.801 29.700 0.029 0.000 0.745 257 E HN 0.381 nan 8.360 nan 0.000 0.458 258 D N -0.502 119.953 120.400 0.091 0.000 2.091 258 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 258 D C 1.849 178.151 176.300 0.003 0.000 0.980 258 D CA 1.210 55.312 54.000 0.170 0.000 0.831 258 D CB -0.727 40.250 40.800 0.294 0.000 0.987 258 D HN 0.300 nan 8.370 nan 0.000 0.460 259 G N 1.326 110.053 108.800 -0.121 0.000 2.491 259 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 259 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 259 G C 1.672 176.349 174.900 -0.373 0.000 1.180 259 G CA 0.751 45.514 45.100 -0.561 0.000 0.774 259 G HN 0.229 nan 8.290 nan 0.000 0.562 260 R N 0.238 120.582 120.500 -0.260 0.000 2.105 260 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 260 R C 2.951 179.001 176.300 -0.417 0.000 1.135 260 R CA 1.456 57.374 56.100 -0.303 0.000 0.967 260 R CB -0.469 29.742 30.300 -0.148 0.000 0.861 260 R HN 0.473 nan 8.270 nan 0.000 0.442 261 S N 1.197 116.749 115.700 -0.247 0.000 2.345 261 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 261 S C 1.984 176.453 174.600 -0.218 0.000 1.031 261 S CA 1.167 59.264 58.200 -0.173 0.000 0.996 261 S CB -0.181 63.043 63.200 0.040 0.000 0.882 261 S HN 0.289 nan 8.310 nan 0.000 0.445 262 L N 1.456 122.464 121.223 -0.359 0.000 2.046 262 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 262 L C 2.251 178.970 176.870 -0.253 0.000 1.077 262 L CA 1.964 56.502 54.840 -0.502 0.000 0.747 262 L CB -0.968 40.505 42.059 -0.976 0.000 0.896 262 L HN 0.484 nan 8.230 nan 0.000 0.432 263 L N -0.157 120.933 121.223 -0.220 0.000 2.043 263 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 263 L C 2.732 179.444 176.870 -0.263 0.000 1.075 263 L CA 2.347 57.081 54.840 -0.177 0.000 0.752 263 L CB -1.086 40.754 42.059 -0.365 0.000 0.891 263 L HN 0.640 nan 8.230 nan 0.000 0.432 264 S N -1.468 113.927 115.700 -0.508 0.000 2.402 264 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 264 S C 1.900 176.414 174.600 -0.144 0.000 1.021 264 S CA 1.227 59.125 58.200 -0.503 0.000 0.974 264 S CB -0.610 62.075 63.200 -0.859 0.000 0.800 264 S HN 0.721 nan 8.310 nan 0.000 0.484 265 Q N 0.073 119.820 119.800 -0.089 0.000 2.167 265 Q HA 0.137 4.477 4.340 -0.000 0.000 0.202 265 Q C 2.233 178.272 176.000 0.066 0.000 0.970 265 Q CA 1.432 57.267 55.803 0.054 0.000 0.855 265 Q CB -0.262 28.500 28.738 0.040 0.000 0.911 265 Q HN 0.597 nan 8.270 nan 0.000 0.438 266 M N -0.216 119.385 119.600 0.002 0.000 2.319 266 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 266 M C 0.902 177.200 176.300 -0.003 0.000 1.068 266 M CA 1.009 56.321 55.300 0.020 0.000 1.118 266 M CB 0.455 33.060 32.600 0.008 0.000 1.395 266 M HN 0.130 nan 8.290 nan 0.000 0.435 267 L N -1.215 119.965 121.223 -0.073 0.000 2.928 267 L HA 0.171 4.511 4.340 -0.000 0.000 0.246 267 L C -0.024 176.872 176.870 0.042 0.000 1.239 267 L CA -0.432 54.277 54.840 -0.218 0.000 1.035 267 L CB -0.579 41.258 42.059 -0.371 0.000 1.360 267 L HN 0.141 nan 8.230 nan 0.000 0.529 268 H N -1.259 117.845 119.070 0.056 0.000 2.886 268 H HA -0.030 4.526 4.556 -0.000 0.000 0.329 268 H C 0.715 176.085 175.328 0.069 0.000 1.044 268 H CA 0.397 56.481 56.048 0.060 0.000 1.456 268 H CB 0.755 30.539 29.762 0.037 0.000 1.464 268 H HN 0.047 nan 8.280 nan 0.000 0.573 269 Y N 1.483 121.838 120.300 0.091 0.000 2.097 269 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 269 Y C 1.331 176.693 175.900 -0.896 0.000 1.152 269 Y CA 1.809 59.810 58.100 -0.165 0.000 1.136 269 Y CB -0.254 38.268 38.460 0.104 0.000 0.975 269 Y HN 0.678 nan 8.280 nan 0.000 0.498 270 D N 0.477 120.588 120.400 -0.482 0.000 2.382 270 D HA 0.008 4.648 4.640 -0.000 0.000 0.259 270 D C -1.972 174.095 176.300 -0.389 0.000 1.224 270 D CA -1.809 51.681 54.000 -0.851 0.000 0.894 270 D CB 1.194 41.890 40.800 -0.173 0.000 1.127 270 D HN 0.034 nan 8.370 nan 0.000 0.487 271 P HA -0.102 nan 4.420 nan 0.000 0.218 271 P C 0.761 178.024 177.300 -0.062 0.000 1.148 271 P CA 0.812 63.837 63.100 -0.124 0.000 0.822 271 P CB 0.299 31.982 31.700 -0.028 0.000 0.784 272 N N -0.577 118.097 118.700 -0.043 0.000 2.244 272 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 272 N C 1.425 176.888 175.510 -0.078 0.000 1.016 272 N CA 1.037 54.072 53.050 -0.026 0.000 0.866 272 N CB -0.454 38.045 38.487 0.020 0.000 0.980 272 N HN 0.185 nan 8.380 nan 0.000 0.430 273 K N 0.592 120.895 120.400 -0.161 0.000 2.361 273 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 273 K C 0.622 176.989 176.600 -0.387 0.000 1.039 273 K CA -0.119 55.963 56.287 -0.341 0.000 1.001 273 K CB 0.345 32.479 32.500 -0.610 0.000 0.795 273 K HN 0.152 nan 8.250 nan 0.000 0.495 274 R N 1.804 122.190 120.500 -0.190 0.000 2.489 274 R HA 0.088 4.428 4.340 -0.000 0.000 0.287 274 R C 0.127 176.420 176.300 -0.012 0.000 1.053 274 R CA -0.085 55.995 56.100 -0.034 0.000 1.036 274 R CB 0.220 30.556 30.300 0.060 0.000 0.966 274 R HN 0.032 nan 8.270 nan 0.000 0.432 275 I N 3.280 123.865 120.570 0.025 0.000 2.815 275 I HA -0.111 4.059 4.170 -0.000 0.000 0.291 275 I C 0.354 176.511 176.117 0.068 0.000 1.209 275 I CA 0.668 61.997 61.300 0.049 0.000 1.431 275 I CB 0.717 38.763 38.000 0.076 0.000 1.351 275 I HN 0.803 nan 8.210 nan 0.000 0.585 276 S N 5.810 121.553 115.700 0.072 0.000 2.603 276 S HA 0.385 4.855 4.470 -0.000 0.000 0.268 276 S C 1.096 175.768 174.600 0.120 0.000 1.317 276 S CA -0.180 58.076 58.200 0.094 0.000 1.012 276 S CB 1.679 64.929 63.200 0.083 0.000 0.926 276 S HN 0.821 nan 8.310 nan 0.000 0.539 277 A N 2.297 125.207 122.820 0.150 0.000 1.940 277 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 277 A C 2.179 179.816 177.584 0.088 0.000 1.176 277 A CA 1.797 53.903 52.037 0.115 0.000 0.631 277 A CB -0.897 18.163 19.000 0.101 0.000 0.814 277 A HN 0.952 nan 8.150 nan 0.000 0.446 278 K N -0.190 120.266 120.400 0.093 0.000 2.002 278 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 278 K C 2.202 178.862 176.600 0.099 0.000 1.048 278 K CA 1.387 57.720 56.287 0.078 0.000 0.930 278 K CB -0.420 32.123 32.500 0.072 0.000 0.714 278 K HN 0.329 nan 8.250 nan 0.000 0.438 279 A N 1.159 124.043 122.820 0.107 0.000 1.908 279 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 279 A C 2.314 180.007 177.584 0.182 0.000 1.181 279 A CA 2.056 54.167 52.037 0.124 0.000 0.627 279 A CB -0.751 18.311 19.000 0.104 0.000 0.818 279 A HN 0.531 nan 8.150 nan 0.000 0.445 280 A N -0.721 122.217 122.820 0.196 0.000 2.067 280 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 280 A C 2.011 179.843 177.584 0.414 0.000 1.158 280 A CA 1.161 53.370 52.037 0.287 0.000 0.661 280 A CB -0.485 18.650 19.000 0.224 0.000 0.801 280 A HN 0.472 nan 8.150 nan 0.000 0.452 281 L N -1.131 120.249 121.223 0.262 0.000 2.291 281 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 281 L C 2.725 179.813 176.870 0.363 0.000 1.120 281 L CA 0.783 55.769 54.840 0.243 0.000 0.799 281 L CB -0.217 41.882 42.059 0.068 0.000 0.925 281 L HN 0.408 nan 8.230 nan 0.000 0.446 282 A N -2.149 120.850 122.820 0.299 0.000 2.169 282 A HA -0.079 4.241 4.320 -0.000 0.000 0.212 282 A C 1.032 178.778 177.584 0.270 0.000 1.153 282 A CA 0.003 52.185 52.037 0.241 0.000 0.756 282 A CB -0.576 18.517 19.000 0.154 0.000 0.813 282 A HN 0.296 nan 8.150 nan 0.000 0.471 283 H N 1.161 120.411 119.070 0.300 0.000 3.001 283 H HA 0.046 4.602 4.556 -0.000 0.000 0.334 283 H C -1.500 173.927 175.328 0.164 0.000 1.034 283 H CA -0.717 55.462 56.048 0.217 0.000 1.420 283 H CB 1.157 31.042 29.762 0.206 0.000 1.405 283 H HN 0.123 nan 8.280 nan 0.000 0.593 284 P HA -0.167 nan 4.420 nan 0.000 0.228 284 P C 1.457 178.815 177.300 0.096 0.000 1.151 284 P CA 0.616 63.711 63.100 -0.008 0.000 0.770 284 P CB -0.240 31.393 31.700 -0.111 0.000 0.786 285 F N 0.566 120.584 119.950 0.113 0.000 2.216 285 F HA -0.122 4.405 4.527 0.000 0.000 0.300 285 F C 1.431 177.031 175.800 -0.333 0.000 1.085 285 F CA 1.296 59.184 58.000 -0.186 0.000 1.326 285 F CB -0.633 38.094 39.000 -0.455 0.000 1.027 285 F HN -0.256 nan 8.300 nan 0.000 0.497 286 F N 0.952 120.837 119.950 -0.109 0.000 2.765 286 F HA 0.063 4.590 4.527 -0.000 0.000 0.302 286 F C 2.403 177.997 175.800 -0.344 0.000 1.111 286 F CA 0.450 58.233 58.000 -0.361 0.000 1.359 286 F CB -1.217 37.602 39.000 -0.301 0.000 1.097 286 F HN 0.160 nan 8.300 nan 0.000 0.577 287 Q N 1.063 120.822 119.800 -0.070 0.000 2.217 287 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 287 Q C 0.318 176.249 176.000 -0.115 0.000 0.988 287 Q CA 2.209 57.968 55.803 -0.073 0.000 0.878 287 Q CB -0.705 28.004 28.738 -0.048 0.000 0.909 287 Q HN 0.447 nan 8.270 nan 0.000 0.424 288 D N 0.221 120.525 120.400 -0.159 0.000 2.593 288 D HA 0.112 4.752 4.640 -0.000 0.000 0.241 288 D C -0.156 176.038 176.300 -0.177 0.000 1.257 288 D CA -0.554 53.358 54.000 -0.146 0.000 0.828 288 D CB 0.217 40.946 40.800 -0.119 0.000 1.049 288 D HN 0.122 nan 8.370 nan 0.000 0.490 289 V N 1.723 121.494 119.914 -0.238 0.000 2.585 289 V HA 0.323 4.443 4.120 -0.000 0.000 0.296 289 V C 0.498 176.493 176.094 -0.165 0.000 1.035 289 V CA 0.692 62.842 62.300 -0.249 0.000 1.084 289 V CB 0.472 32.029 31.823 -0.443 0.000 0.953 289 V HN 0.559 nan 8.190 nan 0.000 0.483 290 T N 3.563 118.057 114.554 -0.100 0.000 2.819 290 T HA 0.516 4.866 4.350 -0.000 0.000 0.271 290 T C -0.286 174.407 174.700 -0.011 0.000 0.986 290 T CA -0.819 61.251 62.100 -0.050 0.000 0.989 290 T CB 1.333 70.176 68.868 -0.042 0.000 1.396 290 T HN 0.595 nan 8.240 nan 0.000 0.597 291 K N 1.866 122.269 120.400 0.004 0.000 2.679 291 K HA 0.445 4.765 4.320 -0.000 0.000 0.188 291 K C -2.711 173.896 176.600 0.011 0.000 1.055 291 K CA -1.613 54.689 56.287 0.026 0.000 1.006 291 K CB 0.250 32.776 32.500 0.043 0.000 1.317 291 K HN 0.411 nan 8.250 nan 0.000 0.584 292 P HA 0.086 nan 4.420 nan 0.000 0.274 292 P C -0.868 176.431 177.300 -0.001 0.000 1.246 292 P CA -0.678 62.416 63.100 -0.011 0.000 0.795 292 P CB 0.938 32.619 31.700 -0.031 0.000 1.006 293 V N 3.627 123.547 119.914 0.010 0.000 2.439 293 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 293 V C -1.776 174.337 176.094 0.032 0.000 1.039 293 V CA -1.365 60.946 62.300 0.019 0.000 0.913 293 V CB 0.913 32.748 31.823 0.019 0.000 0.983 293 V HN 0.667 nan 8.190 nan 0.000 0.460 294 P HA 0.156 nan 4.420 nan 0.000 0.274 294 P C -0.660 176.740 177.300 0.168 0.000 1.231 294 P CA -0.365 62.788 63.100 0.090 0.000 0.790 294 P CB 0.446 32.073 31.700 -0.121 0.000 0.951 295 H N 1.753 120.944 119.070 0.201 0.000 3.224 295 H HA 0.297 4.853 4.556 -0.000 0.000 0.265 295 H C -0.150 175.311 175.328 0.223 0.000 1.461 295 H CA 0.083 56.232 56.048 0.169 0.000 1.509 295 H CB -0.857 28.987 29.762 0.138 0.000 1.686 295 H HN 0.213 nan 8.280 nan 0.000 0.514 296 L N 0.000 121.280 121.223 0.094 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.908 54.840 0.114 0.000 0.813 296 L CB 0.000 42.095 42.059 0.060 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502