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 1p5e_1_A 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 0.000 174.648 174.600 0.081 0.000 1.055 0 S CA 0.000 58.220 58.200 0.033 0.000 1.107 0 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 1 M N 1.773 121.413 119.600 0.067 0.000 2.213 1 M HA -0.009 4.471 4.480 0.000 0.000 0.263 1 M C 1.969 178.287 176.300 0.031 0.000 1.062 1 M CA 1.402 56.737 55.300 0.059 0.000 1.105 1 M CB -1.032 31.529 32.600 -0.064 0.000 1.385 1 M HN 0.887 nan 8.290 nan 0.000 0.417 2 E N 0.266 120.449 120.200 -0.027 0.000 2.130 2 E HA -0.189 4.161 4.350 0.000 0.000 0.196 2 E C 1.276 177.809 176.600 -0.112 0.000 0.998 2 E CA 1.807 58.170 56.400 -0.060 0.000 0.806 2 E CB -0.491 29.172 29.700 -0.062 0.000 0.738 2 E HN 0.703 nan 8.360 nan 0.000 0.459 3 N N -1.383 117.187 118.700 -0.217 0.000 2.521 3 N HA 0.011 4.751 4.740 0.000 0.000 0.188 3 N C -0.685 174.523 175.510 -0.503 0.000 1.146 3 N CA -0.249 52.567 53.050 -0.389 0.000 0.893 3 N CB 0.092 38.260 38.487 -0.533 0.000 0.975 3 N HN 0.027 nan 8.380 nan 0.000 0.451 4 F N 0.628 120.522 119.950 -0.094 0.000 2.469 4 F HA 0.324 4.851 4.527 0.000 0.000 0.332 4 F C 0.202 175.936 175.800 -0.110 0.000 1.103 4 F CA -0.997 56.941 58.000 -0.103 0.000 0.979 4 F CB 1.631 40.551 39.000 -0.132 0.000 1.137 4 F HN -0.203 nan 8.300 nan 0.000 0.463 5 Q N 3.919 123.782 119.800 0.105 0.000 2.368 5 Q HA 0.311 4.651 4.340 0.000 0.000 0.263 5 Q C -0.966 175.032 176.000 -0.003 0.000 1.009 5 Q CA -0.555 55.257 55.803 0.015 0.000 0.818 5 Q CB 0.977 29.709 28.738 -0.009 0.000 1.239 5 Q HN 0.476 nan 8.270 nan 0.000 0.464 6 K N 2.593 122.955 120.400 -0.063 0.000 2.382 6 K HA 0.124 4.444 4.320 0.000 0.000 0.275 6 K C -0.009 176.552 176.600 -0.066 0.000 1.009 6 K CA -0.084 56.138 56.287 -0.108 0.000 0.970 6 K CB 1.123 33.455 32.500 -0.280 0.000 0.934 6 K HN 0.519 nan 8.250 nan 0.000 0.479 7 V N 1.437 121.337 119.914 -0.023 0.000 2.721 7 V HA -0.001 4.119 4.120 0.000 0.000 0.236 7 V C 0.293 176.411 176.094 0.040 0.000 1.116 7 V CA 0.797 63.093 62.300 -0.008 0.000 1.148 7 V CB 0.039 31.840 31.823 -0.038 0.000 0.886 7 V HN 0.995 nan 8.190 nan 0.000 0.490 8 E N -0.320 119.952 120.200 0.120 0.000 2.422 8 E HA 0.276 4.626 4.350 0.000 0.000 0.280 8 E C -1.229 175.567 176.600 0.327 0.000 1.091 8 E CA -0.857 55.656 56.400 0.188 0.000 0.849 8 E CB 1.602 31.367 29.700 0.109 0.000 1.353 8 E HN 0.042 nan 8.360 nan 0.000 0.449 9 K N 1.593 122.145 120.400 0.255 0.000 2.249 9 K HA 0.299 4.619 4.320 0.000 0.000 0.280 9 K C 0.586 177.204 176.600 0.030 0.000 1.033 9 K CA -0.092 56.218 56.287 0.038 0.000 0.946 9 K CB 0.522 32.984 32.500 -0.063 0.000 1.005 9 K HN 0.632 nan 8.250 nan 0.000 0.469 10 I N -0.352 120.214 120.570 -0.007 0.000 4.526 10 I HA 0.410 4.580 4.170 0.000 0.000 0.330 10 I C 0.481 176.593 176.117 -0.008 0.000 1.323 10 I CA -0.543 60.781 61.300 0.039 0.000 1.218 10 I CB 1.144 39.222 38.000 0.130 0.000 1.233 10 I HN 0.636 nan 8.210 nan 0.000 0.430 11 G N 1.616 110.380 108.800 -0.060 0.000 2.428 11 G HA2 0.583 4.543 3.960 0.000 0.000 0.304 11 G HA3 0.583 4.543 3.960 0.000 0.000 0.304 11 G C -2.068 172.774 174.900 -0.096 0.000 1.303 11 G CA -0.272 44.789 45.100 -0.065 0.000 0.825 11 G HN 0.420 nan 8.290 nan 0.000 0.484 12 E N -1.392 118.763 120.200 -0.076 0.000 2.388 12 E HA 0.638 4.988 4.350 0.000 0.000 0.280 12 E C -0.221 176.346 176.600 -0.054 0.000 1.019 12 E CA -0.740 55.614 56.400 -0.075 0.000 0.806 12 E CB 1.425 31.078 29.700 -0.080 0.000 1.246 12 E HN 1.172 nan 8.360 nan 0.000 0.443 13 G N 0.088 108.863 108.800 -0.041 0.000 3.262 13 G HA2 0.378 4.338 3.960 0.000 0.000 0.229 13 G HA3 0.378 4.338 3.960 0.000 0.000 0.229 13 G C 0.285 175.143 174.900 -0.070 0.000 1.280 13 G CA 0.020 45.100 45.100 -0.032 0.000 0.951 13 G HN 0.417 nan 8.290 nan 0.000 0.589 14 T N -0.398 114.094 114.554 -0.102 0.000 2.857 14 T HA -0.033 4.317 4.350 0.000 0.000 0.266 14 T C 1.192 175.639 174.700 -0.421 0.000 1.048 14 T CA 1.454 63.371 62.100 -0.305 0.000 1.139 14 T CB -0.250 68.351 68.868 -0.445 0.000 0.874 14 T HN 0.343 nan 8.240 nan 0.000 0.455 15 Y N 0.854 121.142 120.300 -0.020 0.000 2.636 15 Y HA 0.539 5.089 4.550 0.000 0.000 0.260 15 Y C 1.144 177.023 175.900 -0.035 0.000 1.177 15 Y CA -0.467 57.619 58.100 -0.024 0.000 1.209 15 Y CB 0.714 39.161 38.460 -0.022 0.000 1.166 15 Y HN 0.300 nan 8.280 nan 0.000 0.531 16 G N -0.536 108.294 108.800 0.050 0.000 2.352 16 G HA2 0.322 4.282 3.960 0.000 0.000 0.302 16 G HA3 0.322 4.282 3.960 0.000 0.000 0.302 16 G C -1.311 173.571 174.900 -0.029 0.000 1.370 16 G CA -0.549 44.558 45.100 0.011 0.000 0.918 16 G HN 0.232 nan 8.290 nan 0.000 0.610 17 V N -2.034 117.835 119.914 -0.075 0.000 3.262 17 V HA 0.895 5.015 4.120 0.000 0.000 0.313 17 V C 0.253 176.234 176.094 -0.188 0.000 1.070 17 V CA -0.893 61.300 62.300 -0.178 0.000 1.049 17 V CB 1.546 33.175 31.823 -0.322 0.000 1.157 17 V HN 1.082 nan 8.190 nan 0.000 0.454 18 V N 1.894 121.670 119.914 -0.230 0.000 2.495 18 V HA 0.493 4.613 4.120 0.000 0.000 0.298 18 V C -1.024 174.936 176.094 -0.223 0.000 1.031 18 V CA -0.351 61.884 62.300 -0.110 0.000 0.871 18 V CB 1.219 33.033 31.823 -0.015 0.000 0.988 18 V HN 0.825 nan 8.190 nan 0.000 0.432 19 Y N 2.593 122.961 120.300 0.113 0.000 2.360 19 Y HA 0.441 4.991 4.550 0.000 0.000 0.337 19 Y C 0.452 176.403 175.900 0.084 0.000 1.039 19 Y CA -0.841 57.312 58.100 0.089 0.000 1.109 19 Y CB 1.448 39.954 38.460 0.076 0.000 1.201 19 Y HN 0.503 nan 8.280 nan 0.000 0.458 20 K N 2.321 122.864 120.400 0.239 0.000 2.368 20 K HA 0.623 4.943 4.320 0.000 0.000 0.282 20 K C -0.822 175.805 176.600 0.044 0.000 1.035 20 K CA 0.040 56.383 56.287 0.094 0.000 0.973 20 K CB 0.207 32.683 32.500 -0.040 0.000 0.957 20 K HN 0.834 nan 8.250 nan 0.000 0.474 21 A N 4.057 126.869 122.820 -0.013 0.000 2.569 21 A HA 0.680 5.000 4.320 0.000 0.000 0.290 21 A C -1.487 176.103 177.584 0.010 0.000 1.136 21 A CA -1.108 50.926 52.037 -0.006 0.000 0.710 21 A CB 1.280 20.271 19.000 -0.015 0.000 1.303 21 A HN 0.910 nan 8.150 nan 0.000 0.413 22 R N 0.918 121.465 120.500 0.078 0.000 2.628 22 R HA 0.520 4.860 4.340 0.000 0.000 0.288 22 R C -0.991 175.410 176.300 0.168 0.000 0.980 22 R CA -0.786 55.370 56.100 0.093 0.000 0.891 22 R CB 1.280 31.579 30.300 -0.000 0.000 1.188 22 R HN 0.552 nan 8.270 nan 0.000 0.450 23 N N 2.607 121.397 118.700 0.149 0.000 2.438 23 N HA -0.002 4.739 4.740 0.000 0.000 0.267 23 N C -0.018 175.428 175.510 -0.105 0.000 1.222 23 N CA 0.157 53.157 53.050 -0.085 0.000 0.930 23 N CB 1.021 39.465 38.487 -0.071 0.000 1.083 23 N HN 0.696 nan 8.380 nan 0.000 0.476 24 K N 2.849 123.153 120.400 -0.160 0.000 2.283 24 K HA -0.074 4.247 4.320 0.000 0.000 0.202 24 K C 0.904 177.444 176.600 -0.100 0.000 1.048 24 K CA 0.713 56.936 56.287 -0.107 0.000 0.948 24 K CB 0.320 32.755 32.500 -0.109 0.000 0.742 24 K HN 0.387 nan 8.250 nan 0.000 0.458 25 L N 0.006 121.152 121.223 -0.128 0.000 2.286 25 L HA -0.027 4.313 4.340 0.000 0.000 0.203 25 L C 2.399 179.226 176.870 -0.072 0.000 1.068 25 L CA 1.678 56.458 54.840 -0.100 0.000 0.811 25 L CB -0.760 41.227 42.059 -0.119 0.000 0.989 25 L HN 0.200 nan 8.230 nan 0.000 0.467 26 T N -4.722 109.789 114.554 -0.072 0.000 3.037 26 T HA 0.299 4.649 4.350 0.000 0.000 0.251 26 T C 1.549 176.236 174.700 -0.021 0.000 1.079 26 T CA 0.623 62.700 62.100 -0.040 0.000 1.067 26 T CB 0.354 69.204 68.868 -0.030 0.000 0.948 26 T HN 0.356 nan 8.240 nan 0.000 0.496 27 G N 1.492 110.278 108.800 -0.025 0.000 2.205 27 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 27 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 27 G C -0.087 174.819 174.900 0.011 0.000 0.980 27 G CA 0.262 45.356 45.100 -0.009 0.000 0.632 27 G HN 0.871 nan 8.290 nan 0.000 0.533 28 E N 0.830 121.047 120.200 0.027 0.000 2.417 28 E HA 0.348 4.698 4.350 0.000 0.000 0.261 28 E C 0.491 177.135 176.600 0.073 0.000 1.000 28 E CA -0.314 56.121 56.400 0.059 0.000 0.919 28 E CB 0.525 30.274 29.700 0.081 0.000 0.955 28 E HN 0.196 nan 8.360 nan 0.000 0.455 29 V N 5.908 125.849 119.914 0.045 0.000 2.530 29 V HA 0.230 4.350 4.120 0.000 0.000 0.282 29 V C 0.361 176.501 176.094 0.078 0.000 1.048 29 V CA -0.226 62.063 62.300 -0.018 0.000 0.997 29 V CB 0.789 32.511 31.823 -0.170 0.000 0.987 29 V HN 0.561 nan 8.190 nan 0.000 0.477 30 V N 1.985 121.942 119.914 0.071 0.000 3.102 30 V HA 1.031 5.151 4.120 0.000 0.000 0.312 30 V C -0.203 175.996 176.094 0.175 0.000 1.135 30 V CA -1.006 61.380 62.300 0.142 0.000 1.022 30 V CB 2.003 33.865 31.823 0.065 0.000 1.056 30 V HN 1.033 nan 8.190 nan 0.000 0.436 31 A N 2.766 125.734 122.820 0.245 0.000 2.304 31 A HA 0.874 5.194 4.320 0.000 0.000 0.323 31 A C -0.661 177.051 177.584 0.214 0.000 1.195 31 A CA -0.688 51.508 52.037 0.264 0.000 0.826 31 A CB 0.693 19.861 19.000 0.280 0.000 1.184 31 A HN 0.993 nan 8.150 nan 0.000 0.496 32 L N 2.457 123.796 121.223 0.192 0.000 2.294 32 L HA 0.441 4.781 4.340 0.000 0.000 0.283 32 L C 0.210 177.260 176.870 0.300 0.000 1.015 32 L CA -0.405 54.557 54.840 0.202 0.000 0.831 32 L CB 1.473 43.620 42.059 0.146 0.000 1.217 32 L HN 0.746 nan 8.230 nan 0.000 0.420 33 K N 4.231 124.812 120.400 0.300 0.000 2.268 33 K HA 0.239 4.560 4.320 0.000 0.000 0.276 33 K C -0.365 176.307 176.600 0.121 0.000 1.080 33 K CA -0.578 55.855 56.287 0.244 0.000 0.910 33 K CB 0.817 33.555 32.500 0.397 0.000 1.163 33 K HN 0.373 nan 8.250 nan 0.000 0.465 34 K N 5.410 125.829 120.400 0.031 0.000 2.276 34 K HA 0.200 4.520 4.320 0.000 0.000 0.283 34 K C -0.585 175.953 176.600 -0.104 0.000 1.044 34 K CA -0.434 55.726 56.287 -0.213 0.000 0.944 34 K CB 0.577 32.969 32.500 -0.179 0.000 1.012 34 K HN 0.519 nan 8.250 nan 0.000 0.472 35 I N 5.593 126.073 120.570 -0.151 0.000 2.420 35 I HA 0.265 4.435 4.170 0.000 0.000 0.282 35 I C 0.095 176.170 176.117 -0.071 0.000 1.019 35 I CA -0.632 60.636 61.300 -0.054 0.000 1.130 35 I CB 1.272 39.227 38.000 -0.076 0.000 1.262 35 I HN 0.604 nan 8.210 nan 0.000 0.454 36 R N 5.287 125.795 120.500 0.012 0.000 2.442 36 R HA 0.298 4.638 4.340 0.000 0.000 0.291 36 R C 0.664 176.968 176.300 0.007 0.000 1.069 36 R CA -0.149 55.965 56.100 0.022 0.000 1.022 36 R CB 1.673 32.017 30.300 0.074 0.000 0.976 36 R HN 0.622 nan 8.270 nan 0.000 0.443 37 L N 1.214 122.436 121.223 -0.003 0.000 2.362 37 L HA 0.024 4.364 4.340 0.000 0.000 0.204 37 L C -0.387 176.480 176.870 -0.005 0.000 1.060 37 L CA 0.114 54.937 54.840 -0.029 0.000 0.827 37 L CB -0.199 41.844 42.059 -0.026 0.000 1.027 37 L HN 0.779 nan 8.230 nan 0.000 0.474 38 D N -1.461 118.952 120.400 0.022 0.000 7.113 38 D HA -0.211 4.430 4.640 0.000 0.000 0.262 38 D C 0.511 176.822 176.300 0.018 0.000 1.896 38 D CA 0.696 54.711 54.000 0.026 0.000 1.782 38 D CB -0.761 40.059 40.800 0.033 0.000 0.821 38 D HN -0.035 nan 8.370 nan 0.000 0.507 39 T N 0.390 114.958 114.554 0.024 0.000 2.833 39 T HA -0.131 4.219 4.350 0.000 0.000 0.269 39 T C 1.019 175.728 174.700 0.014 0.000 1.054 39 T CA 1.752 63.865 62.100 0.021 0.000 1.135 39 T CB 0.001 68.885 68.868 0.027 0.000 0.869 39 T HN 0.458 nan 8.240 nan 0.000 0.466 40 E N -0.309 119.900 120.200 0.015 0.000 4.138 40 E HA 0.388 4.738 4.350 0.000 0.000 0.369 40 E C 1.544 178.151 176.600 0.012 0.000 0.995 40 E CA 0.713 57.121 56.400 0.013 0.000 2.264 40 E CB 0.092 29.801 29.700 0.015 0.000 1.876 40 E HN 0.345 nan 8.360 nan 0.000 0.697 41 T N -1.321 113.242 114.554 0.015 0.000 13.809 41 T HA -0.328 4.022 4.350 0.000 0.000 0.419 41 T C 0.920 175.628 174.700 0.013 0.000 1.441 41 T CA 1.400 63.511 62.100 0.019 0.000 2.343 41 T CB -1.062 67.824 68.868 0.029 0.000 2.778 41 T HN 0.465 nan 8.240 nan 0.000 0.436 42 E N 2.910 123.116 120.200 0.010 0.000 2.676 42 E HA 0.418 4.768 4.350 0.000 0.000 0.225 42 E C 1.231 177.818 176.600 -0.021 0.000 0.944 42 E CA 0.879 57.279 56.400 0.000 0.000 1.156 42 E CB 0.937 30.644 29.700 0.012 0.000 1.117 42 E HN 1.240 nan 8.360 nan 0.000 0.523 43 G N 1.222 110.005 108.800 -0.028 0.000 2.553 43 G HA2 -0.317 3.643 3.960 0.000 0.000 0.242 43 G HA3 -0.317 3.643 3.960 0.000 0.000 0.242 43 G C 0.023 174.869 174.900 -0.088 0.000 1.277 43 G CA -0.204 44.866 45.100 -0.051 0.000 0.910 43 G HN 0.059 nan 8.290 nan 0.000 0.576 44 V N 3.929 123.778 119.914 -0.108 0.000 2.485 44 V HA 0.326 4.446 4.120 0.000 0.000 0.287 44 V C -1.035 174.956 176.094 -0.170 0.000 1.022 44 V CA -0.067 62.143 62.300 -0.150 0.000 1.067 44 V CB 0.607 32.347 31.823 -0.138 0.000 0.967 44 V HN 0.690 nan 8.190 nan 0.000 0.479 45 P HA 0.068 nan 4.420 nan 0.000 0.265 45 P C 0.987 178.175 177.300 -0.186 0.000 1.193 45 P CA 0.069 62.978 63.100 -0.319 0.000 0.765 45 P CB 0.806 31.993 31.700 -0.855 0.000 0.823 46 S N 1.809 117.456 115.700 -0.088 0.000 2.400 46 S HA -0.198 4.272 4.470 0.000 0.000 0.232 46 S C 1.695 176.280 174.600 -0.024 0.000 1.025 46 S CA 1.888 60.064 58.200 -0.040 0.000 0.993 46 S CB -1.813 61.384 63.200 -0.005 0.000 0.808 46 S HN 0.629 nan 8.310 nan 0.000 0.478 47 T N 0.589 115.136 114.554 -0.012 0.000 2.788 47 T HA 0.113 4.463 4.350 0.000 0.000 0.268 47 T C 2.006 176.710 174.700 0.008 0.000 1.044 47 T CA 1.115 63.233 62.100 0.031 0.000 1.139 47 T CB -0.874 68.063 68.868 0.115 0.000 0.867 47 T HN 0.582 nan 8.240 nan 0.000 0.454 48 A N 1.181 123.961 122.820 -0.066 0.000 1.929 48 A HA 0.216 4.536 4.320 0.000 0.000 0.216 48 A C 2.365 179.926 177.584 -0.040 0.000 1.176 48 A CA 0.917 52.919 52.037 -0.058 0.000 0.628 48 A CB -0.788 18.129 19.000 -0.139 0.000 0.816 48 A HN 0.532 nan 8.150 nan 0.000 0.444 49 I N -0.803 119.734 120.570 -0.055 0.000 2.179 49 I HA -0.279 3.891 4.170 0.000 0.000 0.242 49 I C 2.821 178.930 176.117 -0.012 0.000 1.088 49 I CA 1.417 62.694 61.300 -0.039 0.000 1.357 49 I CB -0.205 37.768 38.000 -0.045 0.000 1.051 49 I HN 0.280 nan 8.210 nan 0.000 0.409 50 R N 0.179 120.681 120.500 0.004 0.000 2.066 50 R HA -0.211 4.129 4.340 0.000 0.000 0.232 50 R C 2.251 178.585 176.300 0.056 0.000 1.131 50 R CA 1.699 57.816 56.100 0.028 0.000 0.955 50 R CB -0.321 30.000 30.300 0.035 0.000 0.851 50 R HN 0.384 nan 8.270 nan 0.000 0.432 51 E N 0.986 121.231 120.200 0.076 0.000 2.058 51 E HA -0.211 4.139 4.350 0.000 0.000 0.194 51 E C 1.818 178.465 176.600 0.079 0.000 0.997 51 E CA 1.439 57.917 56.400 0.131 0.000 0.801 51 E CB -0.074 29.726 29.700 0.167 0.000 0.746 51 E HN 0.283 nan 8.360 nan 0.000 0.450 52 I N 0.994 121.585 120.570 0.035 0.000 2.163 52 I HA -0.255 3.915 4.170 0.000 0.000 0.240 52 I C 2.737 178.842 176.117 -0.020 0.000 1.081 52 I CA 1.351 62.647 61.300 -0.007 0.000 1.353 52 I CB -0.431 37.550 38.000 -0.031 0.000 1.054 52 I HN 0.230 nan 8.210 nan 0.000 0.407 53 S N 1.266 116.957 115.700 -0.014 0.000 2.399 53 S HA -0.101 4.369 4.470 0.000 0.000 0.231 53 S C 1.963 176.551 174.600 -0.019 0.000 1.022 53 S CA 0.957 59.147 58.200 -0.017 0.000 0.983 53 S CB -0.822 62.370 63.200 -0.013 0.000 0.803 53 S HN 0.394 nan 8.310 nan 0.000 0.480 54 L N -0.138 121.078 121.223 -0.011 0.000 2.131 54 L HA 0.103 4.443 4.340 0.000 0.000 0.206 54 L C 2.417 179.224 176.870 -0.106 0.000 1.087 54 L CA 0.409 55.235 54.840 -0.023 0.000 0.767 54 L CB -0.477 41.606 42.059 0.040 0.000 0.917 54 L HN 0.274 nan 8.230 nan 0.000 0.441 55 L N 0.129 121.270 121.223 -0.137 0.000 2.201 55 L HA -0.124 4.216 4.340 0.000 0.000 0.212 55 L C 2.359 179.163 176.870 -0.110 0.000 1.105 55 L CA 1.574 56.294 54.840 -0.200 0.000 0.775 55 L CB -0.736 41.254 42.059 -0.115 0.000 0.913 55 L HN 0.156 nan 8.230 nan 0.000 0.440 56 K N -0.639 119.719 120.400 -0.069 0.000 2.283 56 K HA -0.139 4.181 4.320 0.000 0.000 0.202 56 K C 1.620 178.202 176.600 -0.030 0.000 1.048 56 K CA 1.012 57.272 56.287 -0.046 0.000 0.948 56 K CB 0.109 32.588 32.500 -0.035 0.000 0.742 56 K HN 0.454 nan 8.250 nan 0.000 0.458 57 E N 0.133 120.314 120.200 -0.031 0.000 2.340 57 E HA 0.045 4.395 4.350 0.000 0.000 0.194 57 E C 0.060 176.661 176.600 0.003 0.000 0.996 57 E CA 0.123 56.520 56.400 -0.005 0.000 0.869 57 E CB 0.381 30.084 29.700 0.005 0.000 0.835 57 E HN 0.141 nan 8.360 nan 0.000 0.493 58 L N 2.412 123.619 121.223 -0.027 0.000 2.449 58 L HA 0.244 4.584 4.340 0.000 0.000 0.255 58 L C -0.347 176.503 176.870 -0.033 0.000 1.167 58 L CA -0.494 54.364 54.840 0.030 0.000 1.090 58 L CB -0.052 41.951 42.059 -0.093 0.000 1.385 58 L HN -0.062 nan 8.230 nan 0.000 0.411 59 N N 1.771 120.458 118.700 -0.021 0.000 2.439 59 N HA 0.301 5.042 4.740 0.000 0.000 0.249 59 N C -0.941 174.353 175.510 -0.359 0.000 1.003 59 N CA -0.201 52.773 53.050 -0.127 0.000 0.942 59 N CB 0.409 38.860 38.487 -0.060 0.000 1.115 59 N HN 0.410 nan 8.380 nan 0.000 0.505 60 H N 2.371 121.152 119.070 -0.481 0.000 3.086 60 H HA 0.277 4.833 4.556 0.000 0.000 0.353 60 H C -2.125 173.006 175.328 -0.328 0.000 1.134 60 H CA -1.379 54.289 56.048 -0.633 0.000 1.248 60 H CB 1.836 30.948 29.762 -1.082 0.000 1.878 60 H HN 0.334 nan 8.280 nan 0.000 0.527 61 P HA -0.102 nan 4.420 nan 0.000 0.223 61 P C -0.260 176.978 177.300 -0.104 0.000 1.144 61 P CA 1.198 64.122 63.100 -0.292 0.000 0.783 61 P CB 0.256 31.756 31.700 -0.333 0.000 0.771 62 N N -0.825 117.939 118.700 0.106 0.000 2.275 62 N HA 0.255 4.995 4.740 0.000 0.000 0.236 62 N C -0.074 175.482 175.510 0.077 0.000 1.154 62 N CA -0.125 52.992 53.050 0.111 0.000 0.866 62 N CB 0.310 38.867 38.487 0.117 0.000 1.093 62 N HN 0.147 nan 8.380 nan 0.000 0.515 63 I N 0.511 121.118 120.570 0.062 0.000 2.466 63 I HA 0.198 4.368 4.170 0.000 0.000 0.289 63 I C -0.130 176.001 176.117 0.023 0.000 1.026 63 I CA -1.182 60.152 61.300 0.057 0.000 1.078 63 I CB 2.274 40.279 38.000 0.008 0.000 1.249 63 I HN -0.188 nan 8.210 nan 0.000 0.429 64 V N 6.977 126.921 119.914 0.049 0.000 2.584 64 V HA -0.088 4.032 4.120 0.000 0.000 0.303 64 V C 0.492 176.642 176.094 0.092 0.000 1.035 64 V CA 0.576 62.896 62.300 0.034 0.000 1.172 64 V CB 0.517 32.313 31.823 -0.044 0.000 0.896 64 V HN 0.704 nan 8.190 nan 0.000 0.486 65 K N 5.975 126.441 120.400 0.111 0.000 2.285 65 K HA 0.300 4.621 4.320 0.000 0.000 0.286 65 K C -0.543 176.181 176.600 0.206 0.000 1.072 65 K CA -0.766 55.585 56.287 0.106 0.000 0.913 65 K CB 0.829 33.357 32.500 0.046 0.000 1.067 65 K HN 0.657 nan 8.250 nan 0.000 0.479 66 L N 6.553 127.849 121.223 0.122 0.000 2.369 66 L HA 0.096 4.436 4.340 0.000 0.000 0.279 66 L C 0.368 177.178 176.870 -0.100 0.000 1.108 66 L CA 0.487 55.263 54.840 -0.106 0.000 0.852 66 L CB 0.454 42.413 42.059 -0.167 0.000 1.169 66 L HN 0.821 nan 8.230 nan 0.000 0.452 67 L N 3.027 124.179 121.223 -0.118 0.000 2.249 67 L HA 0.291 4.631 4.340 0.000 0.000 0.207 67 L C 0.168 177.008 176.870 -0.051 0.000 1.090 67 L CA 0.370 55.183 54.840 -0.045 0.000 0.802 67 L CB -0.063 42.001 42.059 0.009 0.000 0.947 67 L HN 0.665 nan 8.230 nan 0.000 0.453 68 D N -2.133 118.204 120.400 -0.104 0.000 2.728 68 D HA 0.287 4.927 4.640 0.000 0.000 0.249 68 D C -1.574 174.664 176.300 -0.103 0.000 1.225 68 D CA -0.214 53.750 54.000 -0.061 0.000 0.748 68 D CB 2.464 43.275 40.800 0.018 0.000 1.326 68 D HN -0.364 nan 8.370 nan 0.000 0.426 69 V N 2.579 122.463 119.914 -0.049 0.000 2.444 69 V HA 0.486 4.606 4.120 0.000 0.000 0.294 69 V C -0.328 175.790 176.094 0.039 0.000 1.022 69 V CA -0.718 61.563 62.300 -0.032 0.000 0.850 69 V CB 1.540 33.338 31.823 -0.043 0.000 0.992 69 V HN 0.392 nan 8.190 nan 0.000 0.426 70 I N 4.141 124.765 120.570 0.089 0.000 2.339 70 I HA 0.354 4.524 4.170 0.000 0.000 0.290 70 I C 0.090 176.340 176.117 0.222 0.000 0.994 70 I CA -0.269 61.119 61.300 0.146 0.000 1.191 70 I CB 1.271 39.359 38.000 0.148 0.000 1.343 70 I HN 0.699 nan 8.210 nan 0.000 0.458 71 H N 5.132 124.247 119.070 0.076 0.000 2.690 71 H HA 0.235 4.791 4.556 0.000 0.000 0.289 71 H C -0.667 174.713 175.328 0.088 0.000 1.089 71 H CA -0.059 56.031 56.048 0.070 0.000 1.299 71 H CB 0.910 30.691 29.762 0.032 0.000 1.405 71 H HN 0.584 nan 8.280 nan 0.000 0.463 72 T N 5.746 120.305 114.554 0.009 0.000 2.874 72 T HA 0.035 4.385 4.350 0.000 0.000 0.321 72 T C -0.640 173.974 174.700 -0.143 0.000 1.075 72 T CA -0.623 61.436 62.100 -0.070 0.000 0.966 72 T CB -0.056 68.865 68.868 0.088 0.000 1.001 72 T HN 0.758 nan 8.240 nan 0.000 0.476 73 E N 4.251 124.252 120.200 -0.332 0.000 2.216 73 E HA -0.232 4.118 4.350 0.000 0.000 0.162 73 E C 0.255 176.827 176.600 -0.046 0.000 1.642 73 E CA 0.804 57.087 56.400 -0.195 0.000 0.599 73 E CB -1.512 28.140 29.700 -0.079 0.000 1.045 73 E HN 0.913 nan 8.360 nan 0.000 0.308 74 N N -0.635 118.107 118.700 0.069 0.000 2.783 74 N HA -0.225 4.515 4.740 0.000 0.000 0.247 74 N C -0.341 175.257 175.510 0.147 0.000 1.089 74 N CA 1.743 54.924 53.050 0.218 0.000 0.690 74 N CB -0.907 37.650 38.487 0.116 0.000 0.991 74 N HN 0.705 nan 8.380 nan 0.000 0.552 75 K N -1.564 118.950 120.400 0.190 0.000 2.575 75 K HA 0.616 4.936 4.320 0.000 0.000 0.279 75 K C -1.274 175.395 176.600 0.115 0.000 0.969 75 K CA -1.049 55.279 56.287 0.068 0.000 0.868 75 K CB 1.391 33.850 32.500 -0.070 0.000 1.457 75 K HN -0.099 nan 8.250 nan 0.000 0.426 76 L N 2.081 123.281 121.223 -0.038 0.000 2.307 76 L HA 0.420 4.760 4.340 0.000 0.000 0.284 76 L C -1.457 175.331 176.870 -0.137 0.000 1.023 76 L CA -0.362 54.466 54.840 -0.020 0.000 0.810 76 L CB 0.623 42.648 42.059 -0.057 0.000 1.231 76 L HN 0.554 nan 8.230 nan 0.000 0.423 77 Y N 4.531 124.847 120.300 0.027 0.000 2.334 77 Y HA 0.444 4.994 4.550 0.000 0.000 0.336 77 Y C -0.219 175.634 175.900 -0.077 0.000 0.960 77 Y CA -0.534 57.560 58.100 -0.009 0.000 1.164 77 Y CB 1.251 39.697 38.460 -0.024 0.000 1.155 77 Y HN 0.293 nan 8.280 nan 0.000 0.478 78 L N 5.385 126.627 121.223 0.032 0.000 2.260 78 L HA 0.356 4.696 4.340 0.000 0.000 0.289 78 L C -0.549 176.142 176.870 -0.298 0.000 1.057 78 L CA -0.870 53.843 54.840 -0.212 0.000 0.811 78 L CB 0.658 42.548 42.059 -0.282 0.000 1.184 78 L HN 0.316 nan 8.230 nan 0.000 0.429 79 V N 4.634 124.337 119.914 -0.352 0.000 2.368 79 V HA 0.277 4.397 4.120 0.000 0.000 0.266 79 V C -0.041 175.860 176.094 -0.320 0.000 1.045 79 V CA -0.106 62.025 62.300 -0.282 0.000 0.899 79 V CB 0.389 32.075 31.823 -0.229 0.000 1.006 79 V HN 0.358 nan 8.190 nan 0.000 0.470 80 F N 2.519 122.467 119.950 -0.004 0.000 2.507 80 F HA 0.444 4.971 4.527 0.000 0.000 0.327 80 F C 0.802 176.623 175.800 0.036 0.000 1.068 80 F CA -1.264 56.745 58.000 0.016 0.000 0.965 80 F CB 1.293 40.305 39.000 0.021 0.000 1.192 80 F HN 0.626 nan 8.300 nan 0.000 0.476 81 E N 1.500 121.851 120.200 0.252 0.000 2.452 81 E HA -0.006 4.344 4.350 0.000 0.000 0.261 81 E C -0.975 175.725 176.600 0.166 0.000 0.987 81 E CA -0.262 56.241 56.400 0.171 0.000 0.926 81 E CB 0.434 30.199 29.700 0.108 0.000 0.934 81 E HN 0.463 nan 8.360 nan 0.000 0.452 82 F N 4.301 124.259 119.950 0.012 0.000 2.467 82 F HA 0.335 4.862 4.527 0.000 0.000 0.362 82 F C -1.023 174.701 175.800 -0.128 0.000 1.090 82 F CA -0.408 57.556 58.000 -0.060 0.000 1.202 82 F CB 0.418 39.361 39.000 -0.096 0.000 1.113 82 F HN 0.419 nan 8.300 nan 0.000 0.541 83 L N 6.529 127.154 121.223 -0.997 0.000 2.341 83 L HA 0.341 4.681 4.340 0.000 0.000 0.267 83 L C 0.953 177.070 176.870 -1.255 0.000 1.009 83 L CA -0.850 53.497 54.840 -0.823 0.000 0.819 83 L CB 1.950 43.775 42.059 -0.390 0.000 1.323 83 L HN 0.649 nan 8.230 nan 0.000 0.425 84 H N 0.622 119.328 119.070 -0.607 0.000 2.431 84 H HA 0.058 4.615 4.556 0.000 0.000 0.295 84 H C -0.093 175.122 175.328 -0.188 0.000 1.038 84 H CA 0.706 56.537 56.048 -0.361 0.000 1.360 84 H CB 0.852 30.569 29.762 -0.074 0.000 1.433 84 H HN 0.625 nan 8.280 nan 0.000 0.536 85 Q N 1.187 120.953 119.800 -0.058 0.000 2.685 85 Q HA 0.257 4.597 4.340 0.000 0.000 0.301 85 Q C -1.853 174.104 176.000 -0.071 0.000 0.924 85 Q CA -1.023 54.761 55.803 -0.032 0.000 0.755 85 Q CB 1.828 30.603 28.738 0.061 0.000 1.470 85 Q HN 0.099 nan 8.270 nan 0.000 0.434 86 D N 0.003 120.381 120.400 -0.036 0.000 2.332 86 D HA 0.237 4.877 4.640 0.000 0.000 0.252 86 D C 0.510 176.814 176.300 0.008 0.000 1.050 86 D CA -0.853 53.115 54.000 -0.052 0.000 0.970 86 D CB 1.101 41.869 40.800 -0.053 0.000 1.141 86 D HN 0.499 nan 8.370 nan 0.000 0.485 87 L N 0.709 121.922 121.223 -0.017 0.000 2.141 87 L HA -0.038 4.302 4.340 0.000 0.000 0.209 87 L C 2.020 178.983 176.870 0.154 0.000 1.094 87 L CA 1.767 56.648 54.840 0.069 0.000 0.763 87 L CB -0.788 41.271 42.059 0.001 0.000 0.908 87 L HN 0.674 nan 8.230 nan 0.000 0.437 88 K N -0.408 120.046 120.400 0.090 0.000 2.026 88 K HA -0.241 4.080 4.320 0.000 0.000 0.208 88 K C 2.179 178.846 176.600 0.111 0.000 1.048 88 K CA 1.750 58.098 56.287 0.101 0.000 0.929 88 K CB -0.047 32.494 32.500 0.069 0.000 0.713 88 K HN 0.233 nan 8.250 nan 0.000 0.439 89 K N -0.308 120.156 120.400 0.106 0.000 2.057 89 K HA -0.152 4.168 4.320 0.000 0.000 0.207 89 K C 1.891 178.582 176.600 0.150 0.000 1.049 89 K CA 1.607 57.957 56.287 0.106 0.000 0.931 89 K CB -0.254 32.303 32.500 0.094 0.000 0.714 89 K HN 0.130 nan 8.250 nan 0.000 0.440 90 F N 1.094 121.074 119.950 0.049 0.000 2.186 90 F HA -0.114 4.413 4.527 0.000 0.000 0.299 90 F C 1.880 177.737 175.800 0.095 0.000 1.090 90 F CA 1.388 59.433 58.000 0.075 0.000 1.307 90 F CB -0.033 39.036 39.000 0.115 0.000 1.019 90 F HN -0.052 nan 8.300 nan 0.000 0.489 91 M N -0.194 119.474 119.600 0.113 0.000 2.132 91 M HA -0.202 4.278 4.480 0.000 0.000 0.263 91 M C 1.769 178.046 176.300 -0.038 0.000 1.065 91 M CA 1.639 56.950 55.300 0.019 0.000 1.122 91 M CB -0.562 32.102 32.600 0.107 0.000 1.365 91 M HN 0.007 nan 8.290 nan 0.000 0.411 92 D N 0.863 121.264 120.400 0.001 0.000 2.104 92 D HA -0.139 4.501 4.640 0.000 0.000 0.194 92 D C 1.978 178.247 176.300 -0.053 0.000 0.994 92 D CA 1.814 55.809 54.000 -0.009 0.000 0.830 92 D CB -0.345 40.467 40.800 0.020 0.000 0.959 92 D HN 0.353 nan 8.370 nan 0.000 0.452 93 A N 0.216 122.985 122.820 -0.085 0.000 2.070 93 A HA -0.097 4.223 4.320 0.000 0.000 0.220 93 A C 2.134 179.599 177.584 -0.199 0.000 1.159 93 A CA 1.291 53.252 52.037 -0.127 0.000 0.656 93 A CB -0.197 18.731 19.000 -0.121 0.000 0.800 93 A HN 0.122 nan 8.150 nan 0.000 0.453 94 S N -0.664 114.881 115.700 -0.259 0.000 2.614 94 S HA 0.392 4.863 4.470 0.000 0.000 0.230 94 S C 1.684 176.230 174.600 -0.091 0.000 0.952 94 S CA 0.311 58.392 58.200 -0.198 0.000 0.949 94 S CB 0.057 63.093 63.200 -0.273 0.000 0.786 94 S HN 0.721 nan 8.310 nan 0.000 0.478 95 A N 1.246 124.022 122.820 -0.072 0.000 2.076 95 A HA -0.040 4.280 4.320 0.000 0.000 0.220 95 A C 1.804 179.368 177.584 -0.034 0.000 1.160 95 A CA 0.931 52.943 52.037 -0.042 0.000 0.653 95 A CB -0.418 18.564 19.000 -0.031 0.000 0.801 95 A HN 0.530 nan 8.150 nan 0.000 0.455 96 L N -0.791 120.412 121.223 -0.034 0.000 1.886 96 L HA -0.058 4.282 4.340 0.000 0.000 0.226 96 L C 1.797 178.657 176.870 -0.017 0.000 1.091 96 L CA 1.900 56.726 54.840 -0.022 0.000 0.799 96 L CB -0.394 41.654 42.059 -0.019 0.000 0.889 96 L HN 0.446 nan 8.230 nan 0.000 0.429 97 T N -1.167 113.383 114.554 -0.006 0.000 2.881 97 T HA 0.438 4.788 4.350 0.000 0.000 0.278 97 T C 0.422 175.115 174.700 -0.011 0.000 0.982 97 T CA -0.333 61.763 62.100 -0.006 0.000 0.989 97 T CB 1.183 70.054 68.868 0.006 0.000 1.058 97 T HN 0.472 nan 8.240 nan 0.000 0.529 98 G N 1.074 109.859 108.800 -0.026 0.000 2.529 98 G HA2 0.428 4.388 3.960 0.000 0.000 0.277 98 G HA3 0.428 4.388 3.960 0.000 0.000 0.277 98 G C -0.140 174.726 174.900 -0.057 0.000 1.383 98 G CA -0.785 44.295 45.100 -0.033 0.000 1.050 98 G HN 0.872 nan 8.290 nan 0.000 0.526 99 I N 1.503 122.044 120.570 -0.049 0.000 2.371 99 I HA 0.198 4.368 4.170 0.000 0.000 0.290 99 I C -1.938 174.091 176.117 -0.147 0.000 1.028 99 I CA -1.668 59.574 61.300 -0.096 0.000 1.345 99 I CB 1.578 39.637 38.000 0.097 0.000 1.407 99 I HN 0.159 nan 8.210 nan 0.000 0.501 100 P HA -0.083 nan 4.420 nan 0.000 0.261 100 P C 0.807 178.048 177.300 -0.098 0.000 1.173 100 P CA -0.136 62.848 63.100 -0.192 0.000 0.760 100 P CB 0.568 32.119 31.700 -0.249 0.000 0.783 101 L N 6.233 127.430 121.223 -0.043 0.000 2.043 101 L HA -0.119 4.221 4.340 0.000 0.000 0.212 101 L C -0.731 176.127 176.870 -0.020 0.000 1.075 101 L CA 2.702 57.551 54.840 0.015 0.000 0.752 101 L CB -2.374 39.707 42.059 0.036 0.000 0.891 101 L HN 0.361 nan 8.230 nan 0.000 0.432 102 P HA -0.186 nan 4.420 nan 0.000 0.217 102 P C 1.900 179.132 177.300 -0.114 0.000 1.148 102 P CA 1.101 64.144 63.100 -0.094 0.000 0.828 102 P CB 0.056 31.701 31.700 -0.091 0.000 0.783 103 L N -1.224 119.906 121.223 -0.154 0.000 2.095 103 L HA -0.018 4.322 4.340 0.000 0.000 0.204 103 L C 2.196 178.878 176.870 -0.314 0.000 1.080 103 L CA 1.417 56.070 54.840 -0.312 0.000 0.759 103 L CB -0.946 40.913 42.059 -0.333 0.000 0.914 103 L HN -0.149 nan 8.230 nan 0.000 0.439 104 I N -0.465 120.065 120.570 -0.066 0.000 2.208 104 I HA -0.355 3.816 4.170 0.000 0.000 0.245 104 I C 2.533 178.779 176.117 0.216 0.000 1.097 104 I CA 1.570 62.952 61.300 0.137 0.000 1.363 104 I CB -0.359 37.787 38.000 0.243 0.000 1.051 104 I HN 0.279 nan 8.210 nan 0.000 0.413 105 K N 0.376 120.876 120.400 0.167 0.000 2.057 105 K HA -0.204 4.116 4.320 0.000 0.000 0.206 105 K C 2.383 179.127 176.600 0.241 0.000 1.050 105 K CA 1.718 58.123 56.287 0.196 0.000 0.935 105 K CB -0.104 32.311 32.500 -0.142 0.000 0.715 105 K HN 0.145 nan 8.250 nan 0.000 0.439 106 S N -0.480 115.270 115.700 0.084 0.000 2.368 106 S HA -0.155 4.315 4.470 0.000 0.000 0.225 106 S C 1.915 176.676 174.600 0.268 0.000 1.030 106 S CA 0.999 59.260 58.200 0.102 0.000 0.999 106 S CB -0.323 62.867 63.200 -0.017 0.000 0.844 106 S HN 0.364 nan 8.310 nan 0.000 0.459 107 Y N 0.996 121.355 120.300 0.097 0.000 2.163 107 Y HA 0.069 4.619 4.550 0.000 0.000 0.288 107 Y C 2.315 178.256 175.900 0.068 0.000 1.136 107 Y CA 0.420 58.559 58.100 0.064 0.000 1.147 107 Y CB -1.318 37.180 38.460 0.063 0.000 0.987 107 Y HN 0.293 nan 8.280 nan 0.000 0.509 108 L N -0.655 120.745 121.223 0.296 0.000 2.012 108 L HA -0.230 4.110 4.340 0.000 0.000 0.210 108 L C 2.259 179.193 176.870 0.106 0.000 1.073 108 L CA 1.582 56.539 54.840 0.195 0.000 0.748 108 L CB -1.310 40.847 42.059 0.163 0.000 0.891 108 L HN 0.131 nan 8.230 nan 0.000 0.431 109 F N 0.157 120.017 119.950 -0.150 0.000 2.095 109 F HA -0.265 4.262 4.527 0.000 0.000 0.298 109 F C 2.540 178.180 175.800 -0.266 0.000 1.104 109 F CA 2.039 59.682 58.000 -0.593 0.000 1.232 109 F CB -0.316 38.277 39.000 -0.678 0.000 0.987 109 F HN 0.234 nan 8.300 nan 0.000 0.475 110 Q N 0.014 119.797 119.800 -0.028 0.000 2.084 110 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 110 Q C 2.359 178.294 176.000 -0.110 0.000 0.978 110 Q CA 1.865 57.631 55.803 -0.061 0.000 0.844 110 Q CB -0.351 28.418 28.738 0.052 0.000 0.898 110 Q HN 0.462 nan 8.270 nan 0.000 0.426 111 L N 0.312 121.485 121.223 -0.083 0.000 2.012 111 L HA -0.239 4.101 4.340 0.000 0.000 0.210 111 L C 2.314 179.097 176.870 -0.144 0.000 1.073 111 L CA 1.073 55.849 54.840 -0.106 0.000 0.748 111 L CB -0.448 41.568 42.059 -0.073 0.000 0.891 111 L HN 0.254 nan 8.230 nan 0.000 0.431 112 L N -0.953 120.165 121.223 -0.175 0.000 2.083 112 L HA -0.234 4.107 4.340 0.000 0.000 0.209 112 L C 2.717 179.440 176.870 -0.244 0.000 1.083 112 L CA 1.182 55.905 54.840 -0.195 0.000 0.752 112 L CB -0.404 41.529 42.059 -0.210 0.000 0.899 112 L HN 0.339 nan 8.230 nan 0.000 0.433 113 Q N -0.535 119.074 119.800 -0.319 0.000 2.046 113 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 113 Q C 2.298 178.145 176.000 -0.256 0.000 0.975 113 Q CA 1.482 57.136 55.803 -0.248 0.000 0.836 113 Q CB -0.350 28.277 28.738 -0.186 0.000 0.896 113 Q HN 0.608 nan 8.270 nan 0.000 0.428 114 G N 0.835 109.488 108.800 -0.245 0.000 2.418 114 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 114 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 114 G C 1.338 176.114 174.900 -0.206 0.000 1.158 114 G CA 0.563 45.473 45.100 -0.316 0.000 0.771 114 G HN 0.229 nan 8.290 nan 0.000 0.545 115 L N 1.324 122.430 121.223 -0.194 0.000 2.056 115 L HA 0.236 4.576 4.340 0.000 0.000 0.207 115 L C 3.087 179.755 176.870 -0.337 0.000 1.078 115 L CA 1.982 56.656 54.840 -0.278 0.000 0.749 115 L CB -0.800 41.086 42.059 -0.288 0.000 0.901 115 L HN 0.234 nan 8.230 nan 0.000 0.433 116 A N -1.120 121.595 122.820 -0.176 0.000 1.940 116 A HA -0.283 4.037 4.320 0.000 0.000 0.219 116 A C 2.288 179.897 177.584 0.040 0.000 1.176 116 A CA 1.941 53.953 52.037 -0.041 0.000 0.631 116 A CB -1.158 17.832 19.000 -0.017 0.000 0.814 116 A HN 0.513 nan 8.150 nan 0.000 0.446 117 F N 0.288 120.142 119.950 -0.160 0.000 2.102 117 F HA -0.235 4.292 4.527 0.000 0.000 0.298 117 F C 2.573 178.421 175.800 0.079 0.000 1.105 117 F CA 1.699 59.649 58.000 -0.084 0.000 1.239 117 F CB -0.557 38.167 39.000 -0.461 0.000 0.991 117 F HN 0.319 nan 8.300 nan 0.000 0.474 118 C N -0.018 119.386 119.300 0.173 0.000 2.393 118 C HA -0.266 4.195 4.460 0.000 0.000 0.276 118 C C 2.691 177.865 174.990 0.307 0.000 1.215 118 C CA 1.804 60.958 59.018 0.226 0.000 1.743 118 C CB -1.787 26.102 27.740 0.248 0.000 2.044 118 C HN 0.545 nan 8.230 nan 0.000 0.464 119 H N -0.378 118.821 119.070 0.215 0.000 2.389 119 H HA -0.106 4.450 4.556 0.000 0.000 0.299 119 H C 2.409 177.832 175.328 0.159 0.000 1.081 119 H CA 1.224 57.436 56.048 0.272 0.000 1.345 119 H CB -0.067 29.822 29.762 0.211 0.000 1.393 119 H HN 0.396 nan 8.280 nan 0.000 0.520 120 S N -0.055 115.737 115.700 0.154 0.000 2.474 120 S HA -0.110 4.361 4.470 0.000 0.000 0.235 120 S C 0.580 174.968 174.600 -0.354 0.000 0.997 120 S CA 0.897 59.041 58.200 -0.092 0.000 0.949 120 S CB -0.080 63.019 63.200 -0.168 0.000 0.766 120 S HN 0.510 nan 8.310 nan 0.000 0.517 121 H N 0.558 119.516 119.070 -0.186 0.000 2.472 121 H HA 0.294 4.851 4.556 0.000 0.000 0.287 121 H C 0.354 175.568 175.328 -0.191 0.000 1.112 121 H CA -0.388 55.530 56.048 -0.217 0.000 1.021 121 H CB -0.050 29.543 29.762 -0.281 0.000 1.635 121 H HN 0.231 nan 8.280 nan 0.000 0.559 122 R N -1.542 118.815 120.500 -0.239 0.000 3.405 122 R HA -0.156 4.184 4.340 0.000 0.000 0.258 122 R C -1.537 174.531 176.300 -0.386 0.000 1.030 122 R CA 0.534 56.157 56.100 -0.796 0.000 0.691 122 R CB -3.197 26.580 30.300 -0.872 0.000 1.093 122 R HN 0.134 nan 8.270 nan 0.000 0.448 123 V N 1.287 121.334 119.914 0.222 0.000 2.448 123 V HA 0.466 4.586 4.120 0.000 0.000 0.295 123 V C 0.493 176.968 176.094 0.635 0.000 1.025 123 V CA -0.875 61.663 62.300 0.398 0.000 0.859 123 V CB 1.790 33.806 31.823 0.322 0.000 0.988 123 V HN 0.310 nan 8.190 nan 0.000 0.431 124 L N 4.156 125.698 121.223 0.531 0.000 2.289 124 L HA 0.465 4.806 4.340 0.000 0.000 0.285 124 L C 1.395 178.440 176.870 0.291 0.000 1.049 124 L CA -0.570 54.500 54.840 0.383 0.000 0.804 124 L CB 1.045 43.237 42.059 0.222 0.000 1.195 124 L HN 0.745 nan 8.230 nan 0.000 0.428 125 H N 4.512 123.676 119.070 0.158 0.000 2.294 125 H HA 0.022 4.578 4.556 0.000 0.000 0.306 125 H C 0.667 175.962 175.328 -0.055 0.000 1.065 125 H CA 1.472 57.481 56.048 -0.065 0.000 1.343 125 H CB 0.536 30.168 29.762 -0.216 0.000 1.396 125 H HN 0.621 nan 8.280 nan 0.000 0.506 126 R N -0.281 120.328 120.500 0.181 0.000 3.919 126 R HA -0.167 4.173 4.340 0.000 0.000 0.412 126 R C -0.712 175.649 176.300 0.103 0.000 1.102 126 R CA 0.996 57.161 56.100 0.109 0.000 1.082 126 R CB -1.759 28.584 30.300 0.071 0.000 1.671 126 R HN 0.347 nan 8.270 nan 0.000 0.540 127 D N 0.185 120.737 120.400 0.253 0.000 3.404 127 D HA 0.198 4.838 4.640 0.000 0.000 0.329 127 D C -0.720 175.659 176.300 0.133 0.000 1.421 127 D CA -0.209 53.885 54.000 0.156 0.000 0.742 127 D CB 0.356 41.180 40.800 0.041 0.000 1.290 127 D HN 0.111 nan 8.370 nan 0.000 0.600 128 L N 2.220 123.444 121.223 0.002 0.000 2.485 128 L HA 0.275 4.616 4.340 0.000 0.000 0.279 128 L C 0.475 177.131 176.870 -0.357 0.000 1.124 128 L CA 0.406 55.085 54.840 -0.268 0.000 0.888 128 L CB 0.016 41.921 42.059 -0.258 0.000 1.217 128 L HN 0.087 nan 8.230 nan 0.000 0.464 129 K N 2.508 122.638 120.400 -0.450 0.000 2.536 129 K HA 0.515 4.835 4.320 0.000 0.000 0.269 129 K C -2.696 173.655 176.600 -0.415 0.000 0.965 129 K CA -1.808 54.009 56.287 -0.783 0.000 0.860 129 K CB 1.665 33.773 32.500 -0.653 0.000 1.423 129 K HN -0.162 nan 8.250 nan 0.000 0.438 130 P HA -0.196 nan 4.420 nan 0.000 0.217 130 P C 0.665 177.905 177.300 -0.099 0.000 1.148 130 P CA 1.385 64.410 63.100 -0.125 0.000 0.828 130 P CB 0.155 31.857 31.700 0.002 0.000 0.783 131 Q N -1.217 118.525 119.800 -0.097 0.000 2.291 131 Q HA -0.070 4.271 4.340 0.000 0.000 0.205 131 Q C 1.086 177.025 176.000 -0.100 0.000 0.970 131 Q CA 0.982 56.739 55.803 -0.076 0.000 0.876 131 Q CB -0.599 28.100 28.738 -0.064 0.000 0.935 131 Q HN 0.278 nan 8.270 nan 0.000 0.455 132 N N -0.391 118.230 118.700 -0.131 0.000 2.235 132 N HA 0.149 4.889 4.740 0.000 0.000 0.209 132 N C -0.855 174.558 175.510 -0.162 0.000 1.122 132 N CA 0.214 53.187 53.050 -0.129 0.000 0.845 132 N CB 0.668 39.097 38.487 -0.097 0.000 1.004 132 N HN 0.186 nan 8.380 nan 0.000 0.499 133 L N 1.316 122.438 121.223 -0.169 0.000 2.319 133 L HA 0.486 4.826 4.340 0.000 0.000 0.281 133 L C -0.508 176.247 176.870 -0.191 0.000 1.005 133 L CA -0.474 54.252 54.840 -0.190 0.000 0.828 133 L CB 1.677 43.614 42.059 -0.202 0.000 1.227 133 L HN -0.233 nan 8.230 nan 0.000 0.415 134 L N 5.144 126.248 121.223 -0.198 0.000 2.317 134 L HA 0.635 4.976 4.340 0.000 0.000 0.281 134 L C -0.148 176.577 176.870 -0.241 0.000 1.024 134 L CA -0.717 54.000 54.840 -0.204 0.000 0.810 134 L CB 1.988 43.928 42.059 -0.199 0.000 1.240 134 L HN 0.556 nan 8.230 nan 0.000 0.427 135 I N -0.062 120.366 120.570 -0.238 0.000 2.693 135 I HA 0.640 4.810 4.170 0.000 0.000 0.303 135 I C -0.676 175.371 176.117 -0.116 0.000 1.025 135 I CA -0.641 60.510 61.300 -0.248 0.000 1.086 135 I CB 1.983 39.760 38.000 -0.371 0.000 1.268 135 I HN 0.615 nan 8.210 nan 0.000 0.440 136 N N 1.202 119.867 118.700 -0.059 0.000 2.815 136 N HA 0.351 5.091 4.740 0.000 0.000 0.315 136 N C 0.532 175.996 175.510 -0.078 0.000 1.320 136 N CA -0.156 52.933 53.050 0.065 0.000 0.846 136 N CB 0.641 39.215 38.487 0.144 0.000 1.344 136 N HN 0.743 nan 8.380 nan 0.000 0.593 137 T N -3.793 110.636 114.554 -0.209 0.000 3.085 137 T HA 0.088 4.438 4.350 0.000 0.000 0.263 137 T C 0.549 175.203 174.700 -0.075 0.000 1.127 137 T CA 0.675 62.651 62.100 -0.207 0.000 1.103 137 T CB -0.194 68.481 68.868 -0.321 0.000 0.921 137 T HN 0.457 nan 8.240 nan 0.000 0.510 138 E N 0.873 121.056 120.200 -0.029 0.000 2.479 138 E HA 0.250 4.600 4.350 0.000 0.000 0.193 138 E C 1.618 178.228 176.600 0.017 0.000 1.049 138 E CA 0.548 56.948 56.400 -0.000 0.000 0.870 138 E CB 0.227 29.934 29.700 0.013 0.000 0.944 138 E HN 0.735 nan 8.360 nan 0.000 0.492 139 G N 0.879 109.699 108.800 0.032 0.000 2.179 139 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 139 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 139 G C 0.535 175.524 174.900 0.149 0.000 0.990 139 G CA 0.062 45.217 45.100 0.092 0.000 0.646 139 G HN 0.477 nan 8.290 nan 0.000 0.517 140 A N -0.123 122.733 122.820 0.060 0.000 2.407 140 A HA 0.757 5.077 4.320 0.000 0.000 0.248 140 A C 0.139 177.673 177.584 -0.082 0.000 1.082 140 A CA 0.499 52.545 52.037 0.016 0.000 0.785 140 A CB 0.683 19.675 19.000 -0.014 0.000 1.020 140 A HN 1.370 nan 8.150 nan 0.000 0.489 141 I N 0.634 121.115 120.570 -0.147 0.000 2.647 141 I HA 0.530 4.700 4.170 0.000 0.000 0.295 141 I C -0.953 175.058 176.117 -0.177 0.000 1.078 141 I CA -0.659 60.454 61.300 -0.312 0.000 1.048 141 I CB 1.785 39.397 38.000 -0.646 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.421 142 K N 7.703 128.001 120.400 -0.170 0.000 2.468 142 K HA 0.497 4.817 4.320 0.000 0.000 0.252 142 K C -1.397 175.148 176.600 -0.092 0.000 0.932 142 K CA -0.859 55.371 56.287 -0.095 0.000 0.794 142 K CB 2.474 34.934 32.500 -0.066 0.000 1.241 142 K HN 0.510 nan 8.250 nan 0.000 0.428 143 L N 2.205 123.407 121.223 -0.035 0.000 2.455 143 L HA 0.353 4.693 4.340 0.000 0.000 0.272 143 L C 0.316 177.271 176.870 0.141 0.000 1.174 143 L CA -0.035 54.791 54.840 -0.024 0.000 0.869 143 L CB 0.392 42.455 42.059 0.006 0.000 1.130 143 L HN 0.784 nan 8.230 nan 0.000 0.474 144 A N 2.256 125.104 122.820 0.048 0.000 2.486 144 A HA 0.585 4.905 4.320 0.000 0.000 0.289 144 A C -0.586 177.061 177.584 0.106 0.000 1.176 144 A CA -0.426 51.672 52.037 0.102 0.000 0.757 144 A CB 1.320 20.262 19.000 -0.097 0.000 1.337 144 A HN 0.735 nan 8.150 nan 0.000 0.423 145 D N -1.527 118.917 120.400 0.073 0.000 4.044 145 D HA -0.144 4.496 4.640 0.000 0.000 0.242 145 D C -0.825 175.425 176.300 -0.083 0.000 1.076 145 D CA 0.680 54.692 54.000 0.021 0.000 1.171 145 D CB -1.058 39.720 40.800 -0.036 0.000 0.866 145 D HN 0.429 nan 8.370 nan 0.000 0.413 146 F N 0.494 120.405 119.950 -0.065 0.000 2.639 146 F HA 0.342 4.869 4.527 0.000 0.000 0.300 146 F C 2.225 177.970 175.800 -0.092 0.000 1.109 146 F CA 0.254 58.173 58.000 -0.135 0.000 1.335 146 F CB 0.594 39.584 39.000 -0.018 0.000 1.014 146 F HN 0.376 nan 8.300 nan 0.000 0.537 147 G N -0.028 108.801 108.800 0.048 0.000 2.450 147 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 147 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 147 G C 1.406 176.311 174.900 0.008 0.000 1.130 147 G CA 0.797 45.927 45.100 0.050 0.000 0.760 147 G HN 0.246 nan 8.290 nan 0.000 0.557 148 L N 0.785 121.963 121.223 -0.075 0.000 2.607 148 L HA 0.488 4.829 4.340 0.000 0.000 0.228 148 L C 1.714 178.538 176.870 -0.078 0.000 1.123 148 L CA -0.344 54.456 54.840 -0.066 0.000 0.890 148 L CB -0.154 41.860 42.059 -0.075 0.000 1.103 148 L HN 0.229 nan 8.230 nan 0.000 0.468 149 A N 0.798 123.555 122.820 -0.105 0.000 2.327 149 A HA 0.646 4.967 4.320 0.000 0.000 0.255 149 A C 0.402 178.014 177.584 0.047 0.000 1.099 149 A CA -0.174 51.847 52.037 -0.027 0.000 0.801 149 A CB 0.307 19.356 19.000 0.082 0.000 1.062 149 A HN 0.418 nan 8.150 nan 0.000 0.496 150 R N -0.995 119.550 120.500 0.075 0.000 2.663 150 R HA 0.646 4.987 4.340 0.000 0.000 0.267 150 R C -0.885 175.450 176.300 0.059 0.000 1.038 150 R CA -0.081 56.032 56.100 0.023 0.000 0.886 150 R CB 1.192 31.439 30.300 -0.087 0.000 1.249 150 R HN 1.110 nan 8.270 nan 0.000 0.463 151 A N 2.965 125.787 122.820 0.003 0.000 2.404 151 A HA 0.503 4.824 4.320 0.000 0.000 0.273 151 A C -0.389 177.163 177.584 -0.053 0.000 1.144 151 A CA -0.580 51.443 52.037 -0.024 0.000 0.806 151 A CB -0.408 18.559 19.000 -0.054 0.000 1.080 151 A HN 0.569 nan 8.150 nan 0.000 0.509 152 F N 1.757 121.656 119.950 -0.085 0.000 2.450 152 F HA 0.833 5.360 4.527 0.000 0.000 0.328 152 F C 0.558 176.384 175.800 0.043 0.000 1.068 152 F CA -0.846 57.116 58.000 -0.062 0.000 1.007 152 F CB 0.733 39.741 39.000 0.012 0.000 1.251 152 F HN 0.597 nan 8.300 nan 0.000 0.492 153 G N 0.023 109.006 108.800 0.306 0.000 2.509 153 G HA2 0.587 4.547 3.960 0.000 0.000 0.328 153 G HA3 0.587 4.547 3.960 0.000 0.000 0.328 153 G C -1.850 173.184 174.900 0.224 0.000 1.194 153 G CA -1.036 44.152 45.100 0.147 0.000 0.967 153 G HN 0.682 nan 8.290 nan 0.000 0.488 154 V N 2.547 122.519 119.914 0.096 0.000 2.407 154 V HA 0.401 4.521 4.120 0.000 0.000 0.291 154 V C -1.406 174.704 176.094 0.026 0.000 1.018 154 V CA -1.003 61.351 62.300 0.090 0.000 0.842 154 V CB 1.188 33.047 31.823 0.061 0.000 0.996 154 V HN 0.826 nan 8.190 nan 0.000 0.426 155 P HA 0.395 nan 4.420 nan 0.000 0.274 155 P C -0.255 177.031 177.300 -0.023 0.000 1.256 155 P CA -0.253 62.830 63.100 -0.029 0.000 0.795 155 P CB 1.075 32.699 31.700 -0.126 0.000 1.038 156 V N -0.707 119.184 119.914 -0.039 0.000 3.051 156 V HA 0.346 4.466 4.120 0.000 0.000 0.306 156 V C 0.676 176.619 176.094 -0.252 0.000 1.083 156 V CA -0.475 61.813 62.300 -0.020 0.000 1.104 156 V CB 0.066 31.887 31.823 -0.004 0.000 1.027 156 V HN 0.847 nan 8.190 nan 0.000 0.483 157 R N 1.601 121.889 120.500 -0.353 0.000 2.944 157 R HA 0.595 4.935 4.340 0.000 0.000 0.233 157 R C -0.239 175.677 176.300 -0.639 0.000 1.346 157 R CA -0.698 55.244 56.100 -0.262 0.000 1.082 157 R CB 0.293 30.531 30.300 -0.103 0.000 1.434 157 R HN 0.604 nan 8.270 nan 0.000 0.510 158 T N 1.406 115.773 114.554 -0.312 0.000 2.853 158 T HA 0.183 4.533 4.350 0.000 0.000 0.298 158 T C -0.917 173.531 174.700 -0.420 0.000 0.978 158 T CA 0.439 62.305 62.100 -0.389 0.000 1.152 158 T CB -0.132 68.595 68.868 -0.235 0.000 0.914 158 T HN 0.249 nan 8.240 nan 0.000 0.539 162 E N -0.331 119.966 120.200 0.163 0.000 2.722 162 E HA -0.201 4.149 4.350 0.000 0.000 0.265 162 E C 0.438 177.059 176.600 0.035 0.000 1.081 162 E CA 0.784 57.199 56.400 0.024 0.000 0.781 162 E CB -1.457 28.212 29.700 -0.052 0.000 1.372 162 E HN 0.520 nan 8.360 nan 0.000 0.423 163 V N -2.926 116.997 119.914 0.015 0.000 3.133 163 V HA 0.501 4.621 4.120 0.000 0.000 0.305 163 V C 0.988 177.064 176.094 -0.029 0.000 1.084 163 V CA -0.375 61.924 62.300 -0.001 0.000 1.089 163 V CB 1.576 33.392 31.823 -0.011 0.000 1.073 163 V HN 0.209 nan 8.190 nan 0.000 0.477 164 V N 0.314 120.236 119.914 0.013 0.000 3.345 164 V HA -0.161 3.959 4.120 0.000 0.000 0.481 164 V C 0.344 176.486 176.094 0.080 0.000 0.682 164 V CA 0.422 62.757 62.300 0.059 0.000 2.024 164 V CB -1.844 30.024 31.823 0.075 0.000 2.475 164 V HN 1.396 nan 8.190 nan 0.000 0.501 165 T N 6.214 120.833 114.554 0.108 0.000 2.849 165 T HA 0.100 4.450 4.350 0.000 0.000 0.289 165 T C 1.139 175.930 174.700 0.151 0.000 1.010 165 T CA 0.665 62.827 62.100 0.102 0.000 1.161 165 T CB 0.529 69.478 68.868 0.134 0.000 0.989 165 T HN 0.943 nan 8.240 nan 0.000 0.523 166 L N 4.130 125.384 121.223 0.052 0.000 2.034 166 L HA -0.135 4.205 4.340 0.000 0.000 0.217 166 L C 1.834 178.827 176.870 0.205 0.000 1.077 166 L CA 2.004 56.899 54.840 0.091 0.000 0.769 166 L CB -0.710 41.386 42.059 0.062 0.000 0.890 166 L HN 0.767 nan 8.230 nan 0.000 0.435 167 W N -1.123 120.122 121.300 -0.092 0.000 2.421 167 W HA -0.160 4.500 4.660 0.000 0.000 0.270 167 W C 1.926 178.219 176.519 -0.377 0.000 1.233 167 W CA 0.839 57.997 57.345 -0.312 0.000 1.226 167 W CB -1.050 28.041 29.460 -0.614 0.000 1.121 167 W HN 0.302 nan 8.180 nan 0.000 0.579 168 Y N -1.031 119.507 120.300 0.397 0.000 2.531 168 Y HA 0.261 4.811 4.550 0.000 0.000 0.249 168 Y C 1.244 177.380 175.900 0.393 0.000 1.168 168 Y CA -0.713 57.612 58.100 0.374 0.000 1.226 168 Y CB -0.410 38.197 38.460 0.244 0.000 1.177 168 Y HN -0.327 nan 8.280 nan 0.000 0.527 169 R N 1.777 122.480 120.500 0.337 0.000 2.438 169 R HA 0.572 4.912 4.340 0.000 0.000 0.287 169 R C 0.032 176.267 176.300 -0.108 0.000 1.077 169 R CA -0.198 55.978 56.100 0.127 0.000 1.034 169 R CB 0.504 30.826 30.300 0.036 0.000 0.993 169 R HN 0.201 nan 8.270 nan 0.000 0.459 170 A N 6.069 128.685 122.820 -0.339 0.000 2.371 170 A HA 0.288 4.608 4.320 0.000 0.000 0.257 170 A C -1.640 175.550 177.584 -0.657 0.000 1.089 170 A CA -1.502 49.974 52.037 -0.935 0.000 0.794 170 A CB 0.315 19.022 19.000 -0.489 0.000 1.029 170 A HN 0.735 nan 8.150 nan 0.000 0.488 171 P HA -0.229 nan 4.420 nan 0.000 0.216 171 P C 1.092 178.472 177.300 0.133 0.000 1.150 171 P CA 1.695 64.673 63.100 -0.203 0.000 0.837 171 P CB 0.035 31.753 31.700 0.030 0.000 0.786 172 E N 0.106 120.410 120.200 0.173 0.000 2.153 172 E HA -0.138 4.212 4.350 0.000 0.000 0.194 172 E C 1.894 178.587 176.600 0.156 0.000 0.988 172 E CA 1.079 57.682 56.400 0.338 0.000 0.811 172 E CB -0.903 29.014 29.700 0.361 0.000 0.746 172 E HN 0.185 nan 8.360 nan 0.000 0.466 173 I N 1.558 122.134 120.570 0.010 0.000 2.202 173 I HA -0.176 3.994 4.170 0.000 0.000 0.242 173 I C 2.809 178.920 176.117 -0.009 0.000 1.091 173 I CA 0.735 62.014 61.300 -0.035 0.000 1.368 173 I CB -1.231 36.671 38.000 -0.163 0.000 1.058 173 I HN 0.088 nan 8.210 nan 0.000 0.410 174 L N 0.169 121.368 121.223 -0.039 0.000 2.127 174 L HA -0.174 4.167 4.340 0.000 0.000 0.211 174 L C 2.175 179.057 176.870 0.020 0.000 1.089 174 L CA 1.204 56.018 54.840 -0.043 0.000 0.757 174 L CB -0.395 41.604 42.059 -0.100 0.000 0.899 174 L HN 0.208 nan 8.230 nan 0.000 0.434 175 L N -0.560 120.717 121.223 0.090 0.000 2.611 175 L HA 0.206 4.546 4.340 0.000 0.000 0.229 175 L C 1.283 178.205 176.870 0.087 0.000 1.137 175 L CA 0.245 55.162 54.840 0.130 0.000 0.901 175 L CB -0.225 41.939 42.059 0.174 0.000 1.098 175 L HN 0.400 nan 8.230 nan 0.000 0.456 176 G N 0.046 108.890 108.800 0.072 0.000 2.198 176 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 176 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 176 G C 0.424 175.363 174.900 0.066 0.000 1.025 176 G CA 0.233 45.371 45.100 0.064 0.000 0.769 176 G HN 0.412 nan 8.290 nan 0.000 0.507 177 C N -0.120 119.237 119.300 0.096 0.000 2.634 177 C HA 0.307 4.767 4.460 0.000 0.000 0.417 177 C C 2.378 177.380 174.990 0.020 0.000 1.334 177 C CA 0.900 59.964 59.018 0.076 0.000 1.829 177 C CB 0.350 28.191 27.740 0.167 0.000 2.665 177 C HN 0.661 nan 8.230 nan 0.000 0.614 178 K N 2.279 122.592 120.400 -0.144 0.000 2.063 178 K HA -0.103 4.217 4.320 0.000 0.000 0.208 178 K C -0.416 175.889 176.600 -0.492 0.000 1.048 178 K CA 1.650 57.686 56.287 -0.419 0.000 0.928 178 K CB -0.028 32.020 32.500 -0.753 0.000 0.713 178 K HN 0.768 nan 8.250 nan 0.000 0.442 179 Y N -0.282 120.011 120.300 -0.011 0.000 2.376 179 Y HA 0.281 4.831 4.550 0.000 0.000 0.340 179 Y C -0.618 175.312 175.900 0.050 0.000 0.965 179 Y CA -1.470 56.575 58.100 -0.091 0.000 1.078 179 Y CB 1.365 39.775 38.460 -0.083 0.000 1.193 179 Y HN -0.000 nan 8.280 nan 0.000 0.452 180 Y N -0.807 119.588 120.300 0.157 0.000 2.553 180 Y HA 0.879 5.429 4.550 0.000 0.000 0.347 180 Y C -0.543 175.395 175.900 0.062 0.000 1.019 180 Y CA -1.217 56.950 58.100 0.112 0.000 1.032 180 Y CB 1.849 40.373 38.460 0.108 0.000 1.284 180 Y HN 0.534 nan 8.280 nan 0.000 0.466 181 S N -0.460 115.363 115.700 0.206 0.000 3.642 181 S HA 0.288 4.759 4.470 0.000 0.000 0.312 181 S C 1.044 175.558 174.600 -0.144 0.000 1.117 181 S CA 0.006 58.160 58.200 -0.076 0.000 1.104 181 S CB 0.451 63.546 63.200 -0.175 0.000 1.397 181 S HN 1.033 nan 8.310 nan 0.000 0.756 182 T N 0.762 115.073 114.554 -0.405 0.000 2.803 182 T HA -0.015 4.336 4.350 0.000 0.000 0.269 182 T C 1.744 176.352 174.700 -0.153 0.000 1.052 182 T CA 1.569 63.328 62.100 -0.569 0.000 1.136 182 T CB -0.910 67.446 68.868 -0.854 0.000 0.864 182 T HN 0.670 nan 8.240 nan 0.000 0.467 183 A N 1.800 124.599 122.820 -0.036 0.000 2.070 183 A HA 0.074 4.394 4.320 0.000 0.000 0.220 183 A C 2.686 180.359 177.584 0.148 0.000 1.159 183 A CA 1.602 53.687 52.037 0.079 0.000 0.656 183 A CB -1.103 17.936 19.000 0.065 0.000 0.800 183 A HN 0.851 nan 8.150 nan 0.000 0.453 184 V N -2.032 117.956 119.914 0.123 0.000 2.490 184 V HA -0.199 3.921 4.120 0.000 0.000 0.250 184 V C 1.655 177.879 176.094 0.216 0.000 1.061 184 V CA 2.476 64.857 62.300 0.136 0.000 1.064 184 V CB -0.704 31.131 31.823 0.020 0.000 0.670 184 V HN 0.403 nan 8.190 nan 0.000 0.461 185 D N 0.462 120.998 120.400 0.226 0.000 2.149 185 D HA -0.006 4.634 4.640 0.000 0.000 0.201 185 D C 2.229 178.662 176.300 0.222 0.000 0.972 185 D CA 1.275 55.420 54.000 0.241 0.000 0.835 185 D CB -0.060 40.940 40.800 0.334 0.000 0.966 185 D HN 0.416 nan 8.370 nan 0.000 0.476 186 I N 0.583 121.302 120.570 0.249 0.000 2.226 186 I HA -0.225 3.945 4.170 0.000 0.000 0.245 186 I C 2.361 178.610 176.117 0.220 0.000 1.100 186 I CA 0.763 62.186 61.300 0.205 0.000 1.374 186 I CB -0.968 37.148 38.000 0.194 0.000 1.057 186 I HN 0.282 nan 8.210 nan 0.000 0.413 187 W N 2.132 123.495 121.300 0.105 0.000 2.335 187 W HA -0.235 4.426 4.660 0.000 0.000 0.311 187 W C 2.582 179.200 176.519 0.165 0.000 1.213 187 W CA 1.921 59.337 57.345 0.117 0.000 1.274 187 W CB -0.356 29.159 29.460 0.091 0.000 1.148 187 W HN 0.104 nan 8.180 nan 0.000 0.498 188 S N 1.461 117.396 115.700 0.392 0.000 2.365 188 S HA -0.227 4.243 4.470 0.000 0.000 0.225 188 S C 1.974 176.673 174.600 0.164 0.000 1.039 188 S CA 1.755 60.144 58.200 0.315 0.000 1.033 188 S CB -0.916 62.426 63.200 0.237 0.000 0.887 188 S HN 0.268 nan 8.310 nan 0.000 0.447 189 L N 0.944 122.229 121.223 0.102 0.000 2.131 189 L HA -0.087 4.253 4.340 0.000 0.000 0.210 189 L C 2.720 179.648 176.870 0.096 0.000 1.092 189 L CA 1.164 56.044 54.840 0.068 0.000 0.759 189 L CB -1.252 40.834 42.059 0.045 0.000 0.903 189 L HN 0.450 nan 8.230 nan 0.000 0.435 190 G N -0.621 108.206 108.800 0.046 0.000 2.421 190 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 190 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 190 G C 1.622 176.488 174.900 -0.057 0.000 1.171 190 G CA 0.933 46.029 45.100 -0.007 0.000 0.775 190 G HN 0.406 nan 8.290 nan 0.000 0.543 191 C N 0.359 119.608 119.300 -0.085 0.000 2.425 191 C HA 0.059 4.519 4.460 0.000 0.000 0.277 191 C C 2.832 177.890 174.990 0.113 0.000 1.280 191 C CA 0.405 59.407 59.018 -0.027 0.000 1.744 191 C CB -0.986 26.852 27.740 0.163 0.000 1.989 191 C HN 0.468 nan 8.230 nan 0.000 0.491 192 I N 0.054 120.733 120.570 0.183 0.000 2.315 192 I HA -0.167 4.003 4.170 0.000 0.000 0.248 192 I C 2.446 178.685 176.117 0.203 0.000 1.117 192 I CA 1.260 62.663 61.300 0.172 0.000 1.404 192 I CB -0.530 37.521 38.000 0.084 0.000 1.071 192 I HN 0.237 nan 8.210 nan 0.000 0.419 193 F N 2.348 122.301 119.950 0.005 0.000 2.046 193 F HA -0.243 4.284 4.527 0.000 0.000 0.297 193 F C 2.515 178.287 175.800 -0.046 0.000 1.123 193 F CA 1.364 59.361 58.000 -0.005 0.000 1.199 193 F CB -1.031 37.939 39.000 -0.049 0.000 0.972 193 F HN 0.044 nan 8.300 nan 0.000 0.474 194 A N 0.062 122.768 122.820 -0.189 0.000 1.903 194 A HA -0.309 4.012 4.320 0.000 0.000 0.219 194 A C 2.302 179.776 177.584 -0.184 0.000 1.191 194 A CA 2.106 53.938 52.037 -0.343 0.000 0.638 194 A CB -1.266 17.497 19.000 -0.394 0.000 0.823 194 A HN 0.591 nan 8.150 nan 0.000 0.451 195 E N -0.909 119.250 120.200 -0.067 0.000 2.110 195 E HA -0.178 4.172 4.350 0.000 0.000 0.193 195 E C 2.087 178.714 176.600 0.045 0.000 0.988 195 E CA 1.293 57.690 56.400 -0.004 0.000 0.804 195 E CB -0.184 29.574 29.700 0.097 0.000 0.745 195 E HN 0.677 nan 8.360 nan 0.000 0.458 196 M N -0.129 119.539 119.600 0.113 0.000 2.213 196 M HA -0.164 4.316 4.480 0.000 0.000 0.263 196 M C 2.172 178.533 176.300 0.101 0.000 1.062 196 M CA 0.959 56.358 55.300 0.164 0.000 1.105 196 M CB 0.062 32.826 32.600 0.273 0.000 1.385 196 M HN 0.101 nan 8.290 nan 0.000 0.417 197 V N -0.303 119.631 119.914 0.032 0.000 2.302 197 V HA -0.180 3.940 4.120 0.000 0.000 0.243 197 V C 2.496 178.556 176.094 -0.056 0.000 1.036 197 V CA 2.248 64.532 62.300 -0.026 0.000 1.020 197 V CB -1.199 30.548 31.823 -0.128 0.000 0.657 197 V HN 0.588 nan 8.190 nan 0.000 0.453 198 T N -3.198 111.301 114.554 -0.091 0.000 3.067 198 T HA 0.043 4.393 4.350 0.000 0.000 0.257 198 T C 1.242 175.902 174.700 -0.067 0.000 1.105 198 T CA 0.430 62.470 62.100 -0.100 0.000 1.104 198 T CB -0.102 68.675 68.868 -0.151 0.000 0.925 198 T HN 0.406 nan 8.240 nan 0.000 0.498 199 R N 0.576 121.055 120.500 -0.035 0.000 3.989 199 R HA -0.147 4.193 4.340 0.000 0.000 0.377 199 R C 0.027 176.317 176.300 -0.016 0.000 1.158 199 R CA 1.234 57.330 56.100 -0.007 0.000 1.035 199 R CB -1.513 28.781 30.300 -0.011 0.000 1.557 199 R HN 0.800 nan 8.270 nan 0.000 0.551 200 R N -0.612 119.854 120.500 -0.056 0.000 2.795 200 R HA 0.754 5.094 4.340 0.000 0.000 0.275 200 R C -0.735 175.480 176.300 -0.141 0.000 0.981 200 R CA -0.269 55.780 56.100 -0.085 0.000 0.917 200 R CB 1.590 31.818 30.300 -0.121 0.000 1.202 200 R HN 0.036 nan 8.270 nan 0.000 0.469 201 A N 2.310 125.011 122.820 -0.198 0.000 2.511 201 A HA 0.118 4.438 4.320 0.000 0.000 0.242 201 A C 0.858 178.184 177.584 -0.431 0.000 1.069 201 A CA -0.579 51.279 52.037 -0.299 0.000 0.763 201 A CB 0.343 19.011 19.000 -0.553 0.000 1.001 201 A HN 0.778 nan 8.150 nan 0.000 0.498 202 L N 1.918 122.853 121.223 -0.480 0.000 2.027 202 L HA 0.145 4.485 4.340 0.000 0.000 0.206 202 L C 0.077 176.451 176.870 -0.826 0.000 1.074 202 L CA 1.871 56.264 54.840 -0.744 0.000 0.745 202 L CB -0.311 41.145 42.059 -1.004 0.000 0.898 202 L HN 0.588 nan 8.230 nan 0.000 0.433 203 F N 1.010 120.755 119.950 -0.342 0.000 2.660 203 F HA 0.412 4.939 4.527 0.000 0.000 0.352 203 F C -2.145 173.322 175.800 -0.554 0.000 1.257 203 F CA -2.722 55.087 58.000 -0.319 0.000 1.200 203 F CB 0.319 39.239 39.000 -0.133 0.000 1.473 203 F HN 0.006 nan 8.300 nan 0.000 0.561 204 P HA 0.186 nan 4.420 nan 0.000 0.214 204 P C 0.616 177.591 177.300 -0.542 0.000 1.826 204 P CA 0.197 62.477 63.100 -1.366 0.000 0.977 204 P CB 0.440 31.346 31.700 -1.322 0.000 1.930 205 G N 1.517 110.213 108.800 -0.173 0.000 2.572 205 G HA2 0.206 4.166 3.960 0.000 0.000 0.261 205 G HA3 0.206 4.166 3.960 0.000 0.000 0.261 205 G C 0.210 175.233 174.900 0.204 0.000 1.197 205 G CA -0.477 44.640 45.100 0.028 0.000 0.870 205 G HN 0.234 nan 8.290 nan 0.000 0.548 206 D N -2.101 118.362 120.400 0.105 0.000 2.441 206 D HA 0.191 4.832 4.640 0.000 0.000 0.210 206 D C 0.919 177.242 176.300 0.037 0.000 1.102 206 D CA 0.369 54.433 54.000 0.106 0.000 0.840 206 D CB 0.624 41.470 40.800 0.076 0.000 0.990 206 D HN 0.489 nan 8.370 nan 0.000 0.505 207 S N -1.233 114.465 115.700 -0.003 0.000 2.638 207 S HA 0.329 4.799 4.470 0.000 0.000 0.274 207 S C 0.423 174.969 174.600 -0.090 0.000 1.157 207 S CA -0.892 57.279 58.200 -0.048 0.000 0.826 207 S CB 1.879 65.038 63.200 -0.068 0.000 1.139 207 S HN -0.117 nan 8.310 nan 0.000 0.474 208 E N -0.088 120.045 120.200 -0.112 0.000 2.051 208 E HA -0.121 4.229 4.350 0.000 0.000 0.192 208 E C 1.610 178.053 176.600 -0.261 0.000 0.991 208 E CA 1.410 57.719 56.400 -0.150 0.000 0.799 208 E CB -0.269 29.354 29.700 -0.128 0.000 0.748 208 E HN 0.583 nan 8.360 nan 0.000 0.449 209 I N 1.551 121.929 120.570 -0.319 0.000 2.315 209 I HA -0.227 3.943 4.170 0.000 0.000 0.248 209 I C 1.924 177.603 176.117 -0.730 0.000 1.117 209 I CA 1.410 62.353 61.300 -0.595 0.000 1.404 209 I CB -0.066 37.602 38.000 -0.553 0.000 1.071 209 I HN -0.006 nan 8.210 nan 0.000 0.419 210 D N -0.400 119.766 120.400 -0.391 0.000 2.097 210 D HA -0.273 4.367 4.640 0.000 0.000 0.195 210 D C 2.140 178.313 176.300 -0.211 0.000 0.989 210 D CA 1.363 55.224 54.000 -0.231 0.000 0.827 210 D CB -0.122 40.614 40.800 -0.107 0.000 0.966 210 D HN 0.330 nan 8.370 nan 0.000 0.456 211 Q N 0.056 119.734 119.800 -0.202 0.000 2.030 211 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 211 Q C 2.355 178.166 176.000 -0.315 0.000 0.986 211 Q CA 1.427 57.123 55.803 -0.178 0.000 0.843 211 Q CB -0.604 28.066 28.738 -0.112 0.000 0.904 211 Q HN 0.415 nan 8.270 nan 0.000 0.420 212 L N -0.692 120.259 121.223 -0.453 0.000 2.012 212 L HA -0.198 4.142 4.340 0.000 0.000 0.210 212 L C 2.194 178.573 176.870 -0.819 0.000 1.073 212 L CA 1.115 55.517 54.840 -0.729 0.000 0.748 212 L CB -0.481 41.049 42.059 -0.882 0.000 0.891 212 L HN 0.283 nan 8.230 nan 0.000 0.431 213 F N 0.253 119.800 119.950 -0.671 0.000 2.134 213 F HA -0.164 4.363 4.527 0.000 0.000 0.299 213 F C 2.711 178.232 175.800 -0.465 0.000 1.097 213 F CA 1.131 58.857 58.000 -0.457 0.000 1.264 213 F CB -0.983 37.899 39.000 -0.196 0.000 1.001 213 F HN 0.024 nan 8.300 nan 0.000 0.479 214 R N 0.066 120.466 120.500 -0.166 0.000 2.096 214 R HA -0.144 4.197 4.340 0.000 0.000 0.235 214 R C 2.269 178.496 176.300 -0.122 0.000 1.127 214 R CA 1.445 57.462 56.100 -0.139 0.000 0.968 214 R CB -0.495 29.783 30.300 -0.037 0.000 0.861 214 R HN 0.270 nan 8.270 nan 0.000 0.440 215 I N -0.071 120.292 120.570 -0.344 0.000 2.202 215 I HA -0.262 3.908 4.170 0.000 0.000 0.242 215 I C 1.806 178.025 176.117 0.170 0.000 1.091 215 I CA 1.062 62.094 61.300 -0.446 0.000 1.368 215 I CB -0.292 37.410 38.000 -0.498 0.000 1.058 215 I HN 0.037 nan 8.210 nan 0.000 0.410 216 F N 1.418 121.409 119.950 0.069 0.000 2.154 216 F HA -0.186 4.341 4.527 0.000 0.000 0.301 216 F C 2.631 178.470 175.800 0.066 0.000 1.087 216 F CA 1.342 59.468 58.000 0.210 0.000 1.274 216 F CB -1.142 38.066 39.000 0.346 0.000 1.009 216 F HN 0.060 nan 8.300 nan 0.000 0.485 217 R N -1.010 119.413 120.500 -0.129 0.000 2.235 217 R HA -0.040 4.300 4.340 0.000 0.000 0.213 217 R C 1.866 178.112 176.300 -0.091 0.000 1.059 217 R CA 1.336 57.183 56.100 -0.422 0.000 0.997 217 R CB -0.421 29.383 30.300 -0.827 0.000 0.884 217 R HN 0.218 nan 8.270 nan 0.000 0.462 218 T N 0.398 114.993 114.554 0.068 0.000 3.010 218 T HA 0.149 4.500 4.350 0.000 0.000 0.252 218 T C 1.544 176.348 174.700 0.172 0.000 1.047 218 T CA 0.578 62.750 62.100 0.120 0.000 1.140 218 T CB 0.304 69.353 68.868 0.303 0.000 0.885 218 T HN 0.092 nan 8.240 nan 0.000 0.464 219 L N 0.221 121.612 121.223 0.279 0.000 2.766 219 L HA 0.434 4.774 4.340 0.000 0.000 0.242 219 L C 0.992 178.106 176.870 0.407 0.000 1.136 219 L CA -0.330 54.709 54.840 0.332 0.000 0.933 219 L CB 0.181 42.395 42.059 0.259 0.000 1.241 219 L HN 0.395 nan 8.230 nan 0.000 0.522 220 G N 0.464 109.483 108.800 0.365 0.000 2.692 220 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 220 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 220 G C -0.336 174.707 174.900 0.239 0.000 1.243 220 G CA -0.849 44.432 45.100 0.301 0.000 0.782 220 G HN -0.085 nan 8.290 nan 0.000 0.625 221 T N 4.366 118.953 114.554 0.054 0.000 2.851 221 T HA 0.524 4.874 4.350 0.000 0.000 0.298 221 T C -1.602 172.863 174.700 -0.392 0.000 0.977 221 T CA -0.033 61.816 62.100 -0.418 0.000 1.126 221 T CB 1.265 69.957 68.868 -0.293 0.000 0.916 221 T HN 0.617 nan 8.240 nan 0.000 0.529 222 P HA 0.300 nan 4.420 nan 0.000 0.280 222 P C -0.815 176.353 177.300 -0.220 0.000 1.244 222 P CA -0.521 62.312 63.100 -0.444 0.000 0.784 222 P CB 0.840 32.150 31.700 -0.650 0.000 0.913 223 D N 1.062 121.390 120.400 -0.119 0.000 2.616 223 D HA 0.157 4.797 4.640 0.000 0.000 0.260 223 D C 0.865 177.116 176.300 -0.082 0.000 1.158 223 D CA -0.530 53.405 54.000 -0.107 0.000 1.085 223 D CB 0.320 41.082 40.800 -0.063 0.000 1.222 223 D HN 0.132 nan 8.370 nan 0.000 0.626 224 E N -0.637 119.506 120.200 -0.094 0.000 2.268 224 E HA -0.032 4.318 4.350 0.000 0.000 0.195 224 E C 2.009 178.615 176.600 0.011 0.000 0.995 224 E CA 0.400 56.759 56.400 -0.067 0.000 0.836 224 E CB -0.097 29.550 29.700 -0.088 0.000 0.763 224 E HN 0.323 nan 8.360 nan 0.000 0.491 225 V N 0.830 120.756 119.914 0.019 0.000 2.244 225 V HA -0.181 3.939 4.120 0.000 0.000 0.244 225 V C 2.448 178.601 176.094 0.099 0.000 1.042 225 V CA 1.621 63.951 62.300 0.050 0.000 1.006 225 V CB -0.660 31.186 31.823 0.038 0.000 0.641 225 V HN 0.138 nan 8.190 nan 0.000 0.446 226 V N -1.508 118.471 119.914 0.108 0.000 2.515 226 V HA -0.111 4.009 4.120 0.000 0.000 0.250 226 V C 0.561 176.828 176.094 0.288 0.000 1.058 226 V CA 1.410 63.809 62.300 0.166 0.000 1.064 226 V CB 0.180 32.083 31.823 0.134 0.000 0.675 226 V HN 0.744 nan 8.190 nan 0.000 0.461 227 W N 2.047 123.360 121.300 0.021 0.000 2.258 227 W HA 0.495 5.155 4.660 0.000 0.000 0.287 227 W C -3.175 173.341 176.519 -0.005 0.000 1.024 227 W CA -3.299 54.070 57.345 0.041 0.000 1.377 227 W CB 0.454 29.932 29.460 0.031 0.000 1.351 227 W HN 0.106 nan 8.180 nan 0.000 0.334 228 P HA 0.252 nan 4.420 nan 0.000 0.263 228 P C 0.893 178.184 177.300 -0.015 0.000 1.195 228 P CA 2.508 65.656 63.100 0.081 0.000 0.762 228 P CB 0.840 32.604 31.700 0.107 0.000 0.799 229 G N 1.669 110.379 108.800 -0.151 0.000 2.234 229 G HA2 -0.328 3.632 3.960 0.000 0.000 0.235 229 G HA3 -0.328 3.632 3.960 0.000 0.000 0.235 229 G C 0.985 175.606 174.900 -0.465 0.000 0.997 229 G CA 0.238 45.195 45.100 -0.238 0.000 0.623 229 G HN 0.391 nan 8.290 nan 0.000 0.514 230 V N 0.340 119.825 119.914 -0.716 0.000 2.278 230 V HA -0.202 3.918 4.120 0.000 0.000 0.251 230 V C 3.048 178.642 176.094 -0.833 0.000 1.062 230 V CA 3.452 65.186 62.300 -0.943 0.000 1.038 230 V CB -2.063 29.247 31.823 -0.855 0.000 0.646 230 V HN 1.190 nan 8.190 nan 0.000 0.447 231 T N -2.152 111.862 114.554 -0.900 0.000 3.051 231 T HA -0.051 4.299 4.350 0.000 0.000 0.269 231 T C 1.570 175.977 174.700 -0.489 0.000 1.127 231 T CA 1.406 62.834 62.100 -1.120 0.000 1.107 231 T CB -0.374 68.058 68.868 -0.726 0.000 0.898 231 T HN 0.545 nan 8.240 nan 0.000 0.517 232 S N 0.471 115.961 115.700 -0.349 0.000 2.524 232 S HA 0.400 4.870 4.470 0.000 0.000 0.215 232 S C 0.664 175.181 174.600 -0.138 0.000 0.986 232 S CA -0.368 57.719 58.200 -0.187 0.000 0.911 232 S CB -0.204 62.904 63.200 -0.154 0.000 0.805 232 S HN 0.490 nan 8.310 nan 0.000 0.501 233 M N 2.128 121.624 119.600 -0.173 0.000 2.245 233 M HA 0.132 4.612 4.480 0.000 0.000 0.344 233 M C -1.709 174.580 176.300 -0.019 0.000 1.170 233 M CA -1.601 53.639 55.300 -0.100 0.000 1.135 233 M CB -0.017 32.497 32.600 -0.144 0.000 1.574 233 M HN -0.128 nan 8.290 nan 0.000 0.452 234 P HA -0.170 nan 4.420 nan 0.000 0.217 234 P C 0.017 177.324 177.300 0.011 0.000 1.148 234 P CA 1.402 64.499 63.100 -0.005 0.000 0.828 234 P CB 0.185 31.881 31.700 -0.006 0.000 0.783 235 D N -3.626 116.801 120.400 0.043 0.000 2.501 235 D HA 0.064 4.704 4.640 0.000 0.000 0.224 235 D C -0.024 176.331 176.300 0.091 0.000 1.202 235 D CA -0.390 53.643 54.000 0.054 0.000 0.829 235 D CB -0.400 40.439 40.800 0.065 0.000 1.023 235 D HN 0.196 nan 8.370 nan 0.000 0.499 236 Y N 2.033 122.295 120.300 -0.063 0.000 2.346 236 Y HA 0.223 4.773 4.550 0.000 0.000 0.330 236 Y C -0.127 175.479 175.900 -0.491 0.000 1.178 236 Y CA 0.079 58.061 58.100 -0.196 0.000 1.331 236 Y CB 0.531 38.896 38.460 -0.159 0.000 1.253 236 Y HN -0.356 nan 8.280 nan 0.000 0.529 237 K N 7.754 127.043 120.400 -1.852 0.000 2.443 237 K HA 0.263 4.583 4.320 0.000 0.000 0.252 237 K C -2.146 173.642 176.600 -1.353 0.000 0.933 237 K CA -1.895 53.628 56.287 -1.273 0.000 0.792 237 K CB 2.067 33.997 32.500 -0.950 0.000 1.185 237 K HN 0.362 nan 8.250 nan 0.000 0.425 238 P HA -0.188 nan 4.420 nan 0.000 0.222 238 P C 0.820 177.991 177.300 -0.214 0.000 1.147 238 P CA 1.172 64.132 63.100 -0.233 0.000 0.790 238 P CB 0.215 31.882 31.700 -0.054 0.000 0.780 239 S N -1.871 113.693 115.700 -0.227 0.000 2.515 239 S HA -0.051 4.419 4.470 0.000 0.000 0.231 239 S C 0.808 175.420 174.600 0.021 0.000 0.987 239 S CA -0.268 57.878 58.200 -0.091 0.000 0.936 239 S CB -1.207 61.965 63.200 -0.046 0.000 0.766 239 S HN -0.166 nan 8.310 nan 0.000 0.528 240 F N 3.831 123.703 119.950 -0.131 0.000 2.604 240 F HA 0.230 4.758 4.527 0.000 0.000 0.390 240 F C -1.993 173.652 175.800 -0.258 0.000 1.053 240 F CA -2.442 55.521 58.000 -0.062 0.000 1.256 240 F CB -0.951 38.053 39.000 0.007 0.000 0.996 240 F HN 0.096 nan 8.300 nan 0.000 0.564 241 P HA 0.017 nan 4.420 nan 0.000 0.267 241 P C -0.652 176.235 177.300 -0.688 0.000 1.200 241 P CA 0.041 62.663 63.100 -0.796 0.000 0.772 241 P CB 0.406 31.107 31.700 -1.665 0.000 0.855 242 K N 2.635 122.703 120.400 -0.554 0.000 2.291 242 K HA 0.177 4.497 4.320 0.000 0.000 0.242 242 K C -0.468 175.983 176.600 -0.248 0.000 1.098 242 K CA -0.308 55.802 56.287 -0.295 0.000 1.036 242 K CB 0.347 32.746 32.500 -0.168 0.000 1.655 242 K HN 0.489 nan 8.250 nan 0.000 0.432 243 W N 1.401 122.677 121.300 -0.040 0.000 2.218 243 W HA 0.247 4.907 4.660 0.000 0.000 0.326 243 W C 0.671 177.196 176.519 0.010 0.000 1.276 243 W CA -1.029 56.312 57.345 -0.006 0.000 1.210 243 W CB 0.639 30.116 29.460 0.030 0.000 1.143 243 W HN 0.428 nan 8.180 nan 0.000 0.563 244 A N 3.799 126.766 122.820 0.245 0.000 2.445 244 A HA 0.216 4.536 4.320 0.000 0.000 0.242 244 A C 0.419 178.113 177.584 0.184 0.000 1.075 244 A CA -0.338 51.797 52.037 0.163 0.000 0.777 244 A CB 0.161 19.233 19.000 0.119 0.000 1.013 244 A HN 0.687 nan 8.150 nan 0.000 0.493 245 R N 1.552 122.145 120.500 0.155 0.000 2.442 245 R HA 0.122 4.462 4.340 0.000 0.000 0.291 245 R C 0.126 176.505 176.300 0.132 0.000 1.069 245 R CA 0.014 56.213 56.100 0.166 0.000 1.022 245 R CB 0.253 30.652 30.300 0.165 0.000 0.976 245 R HN 0.873 nan 8.270 nan 0.000 0.443 246 Q N 2.012 121.885 119.800 0.122 0.000 2.373 246 Q HA -0.052 4.288 4.340 0.000 0.000 0.255 246 Q C -0.598 175.458 176.000 0.093 0.000 0.980 246 Q CA -0.147 55.701 55.803 0.075 0.000 0.882 246 Q CB 0.816 29.565 28.738 0.019 0.000 1.249 246 Q HN 0.555 nan 8.270 nan 0.000 0.438 247 D N 1.898 122.335 120.400 0.061 0.000 2.502 247 D HA -0.153 4.487 4.640 0.000 0.000 0.249 247 D C 0.203 176.543 176.300 0.066 0.000 1.188 247 D CA 0.512 54.554 54.000 0.070 0.000 0.890 247 D CB 0.231 41.051 40.800 0.033 0.000 1.140 247 D HN 0.488 nan 8.370 nan 0.000 0.505 248 F N 2.855 122.793 119.950 -0.021 0.000 2.333 248 F HA -0.192 4.335 4.527 0.000 0.000 0.300 248 F C 2.517 178.275 175.800 -0.070 0.000 1.083 248 F CA 1.520 59.492 58.000 -0.045 0.000 1.395 248 F CB -0.045 38.930 39.000 -0.042 0.000 1.056 248 F HN 0.487 nan 8.300 nan 0.000 0.529 249 S N -0.881 114.844 115.700 0.043 0.000 2.469 249 S HA -0.136 4.334 4.470 0.000 0.000 0.238 249 S C 1.753 176.282 174.600 -0.119 0.000 0.998 249 S CA 0.663 58.844 58.200 -0.032 0.000 0.957 249 S CB -0.373 62.829 63.200 0.004 0.000 0.764 249 S HN 0.302 nan 8.310 nan 0.000 0.514 250 K N 0.884 121.196 120.400 -0.147 0.000 2.379 250 K HA 0.267 4.587 4.320 0.000 0.000 0.194 250 K C 1.871 178.321 176.600 -0.250 0.000 1.031 250 K CA 0.446 56.636 56.287 -0.162 0.000 1.037 250 K CB -0.245 32.189 32.500 -0.110 0.000 0.824 250 K HN 0.376 nan 8.250 nan 0.000 0.516 251 V N 0.955 120.628 119.914 -0.402 0.000 2.358 251 V HA -0.093 4.027 4.120 0.000 0.000 0.246 251 V C 1.231 177.056 176.094 -0.449 0.000 1.047 251 V CA 1.124 63.118 62.300 -0.510 0.000 1.035 251 V CB -0.041 31.248 31.823 -0.890 0.000 0.658 251 V HN -0.100 nan 8.190 nan 0.000 0.452 252 V N 0.828 120.485 119.914 -0.428 0.000 2.467 252 V HA 0.258 4.378 4.120 0.000 0.000 0.260 252 V C -1.867 174.080 176.094 -0.245 0.000 0.963 252 V CA -0.797 61.297 62.300 -0.344 0.000 0.856 252 V CB 1.043 32.614 31.823 -0.420 0.000 1.087 252 V HN 0.308 nan 8.190 nan 0.000 0.467 253 P HA -0.078 nan 4.420 nan 0.000 0.216 253 P C -1.276 175.964 177.300 -0.100 0.000 1.150 253 P CA 1.432 64.453 63.100 -0.131 0.000 0.843 253 P CB -0.630 31.004 31.700 -0.111 0.000 0.787 254 P HA -0.033 nan 4.420 nan 0.000 0.230 254 P C 0.140 177.408 177.300 -0.053 0.000 1.158 254 P CA 0.476 63.536 63.100 -0.067 0.000 0.769 254 P CB -0.168 31.493 31.700 -0.065 0.000 0.807 255 L N 2.092 123.260 121.223 -0.091 0.000 2.410 255 L HA 0.071 4.411 4.340 0.000 0.000 0.273 255 L C 0.917 177.780 176.870 -0.011 0.000 1.152 255 L CA -0.154 54.644 54.840 -0.070 0.000 0.855 255 L CB -0.321 41.635 42.059 -0.172 0.000 1.129 255 L HN 0.086 nan 8.230 nan 0.000 0.463 256 D N 2.840 123.267 120.400 0.046 0.000 2.384 256 D HA -0.048 4.592 4.640 0.000 0.000 0.244 256 D C 0.620 176.962 176.300 0.069 0.000 1.251 256 D CA -0.444 53.597 54.000 0.068 0.000 0.961 256 D CB 0.698 41.566 40.800 0.114 0.000 1.116 256 D HN 0.643 nan 8.370 nan 0.000 0.484 257 E N -0.223 120.021 120.200 0.072 0.000 2.086 257 E HA -0.251 4.099 4.350 0.000 0.000 0.200 257 E C 1.157 177.818 176.600 0.103 0.000 1.012 257 E CA 1.672 58.117 56.400 0.074 0.000 0.812 257 E CB 0.124 29.863 29.700 0.064 0.000 0.743 257 E HN 0.389 nan 8.360 nan 0.000 0.453 258 D N -0.862 119.632 120.400 0.158 0.000 2.097 258 D HA -0.100 4.540 4.640 0.000 0.000 0.197 258 D C 1.852 178.230 176.300 0.131 0.000 0.984 258 D CA 1.275 55.431 54.000 0.259 0.000 0.826 258 D CB -0.734 40.268 40.800 0.337 0.000 0.973 258 D HN 0.344 nan 8.370 nan 0.000 0.460 259 G N 0.880 109.683 108.800 0.005 0.000 2.446 259 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 259 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 259 G C 1.742 176.513 174.900 -0.215 0.000 1.168 259 G CA 0.499 45.334 45.100 -0.440 0.000 0.771 259 G HN 0.204 nan 8.290 nan 0.000 0.551 260 R N 0.101 120.558 120.500 -0.071 0.000 2.073 260 R HA -0.076 4.264 4.340 0.000 0.000 0.234 260 R C 2.976 179.264 176.300 -0.021 0.000 1.134 260 R CA 1.453 57.578 56.100 0.041 0.000 0.952 260 R CB -0.544 29.824 30.300 0.114 0.000 0.850 260 R HN 0.440 nan 8.270 nan 0.000 0.433 261 S N 0.990 116.682 115.700 -0.013 0.000 2.353 261 S HA -0.170 4.300 4.470 0.000 0.000 0.222 261 S C 1.942 176.495 174.600 -0.079 0.000 1.035 261 S CA 1.395 59.600 58.200 0.008 0.000 1.025 261 S CB -0.247 63.070 63.200 0.196 0.000 0.902 261 S HN 0.252 nan 8.310 nan 0.000 0.440 262 L N 1.305 122.342 121.223 -0.310 0.000 2.017 262 L HA 0.068 4.408 4.340 0.000 0.000 0.208 262 L C 2.237 179.014 176.870 -0.154 0.000 1.073 262 L CA 1.879 56.402 54.840 -0.528 0.000 0.745 262 L CB -1.091 40.415 42.059 -0.921 0.000 0.894 262 L HN 0.466 nan 8.230 nan 0.000 0.432 263 L N -0.289 120.921 121.223 -0.021 0.000 2.013 263 L HA -0.232 4.108 4.340 0.000 0.000 0.212 263 L C 2.815 179.676 176.870 -0.015 0.000 1.073 263 L CA 2.335 57.210 54.840 0.059 0.000 0.753 263 L CB -1.061 40.987 42.059 -0.018 0.000 0.890 263 L HN 0.642 nan 8.230 nan 0.000 0.432 264 S N -1.538 114.011 115.700 -0.251 0.000 2.400 264 S HA -0.273 4.197 4.470 0.000 0.000 0.232 264 S C 1.861 176.361 174.600 -0.166 0.000 1.025 264 S CA 1.411 59.282 58.200 -0.548 0.000 0.993 264 S CB -0.697 61.897 63.200 -1.010 0.000 0.808 264 S HN 0.707 nan 8.310 nan 0.000 0.478 265 Q N 0.183 119.940 119.800 -0.072 0.000 2.245 265 Q HA 0.199 4.539 4.340 0.000 0.000 0.201 265 Q C 2.159 178.189 176.000 0.050 0.000 0.955 265 Q CA 1.107 56.927 55.803 0.028 0.000 0.870 265 Q CB -0.288 28.469 28.738 0.032 0.000 0.945 265 Q HN 0.643 nan 8.270 nan 0.000 0.461 266 M N -0.223 119.391 119.600 0.023 0.000 2.419 266 M HA -0.031 4.449 4.480 0.000 0.000 0.264 266 M C 1.145 177.450 176.300 0.008 0.000 1.082 266 M CA 1.013 56.337 55.300 0.040 0.000 1.119 266 M CB 0.345 32.968 32.600 0.039 0.000 1.398 266 M HN 0.134 nan 8.290 nan 0.000 0.453 267 L N -1.209 119.981 121.223 -0.055 0.000 2.818 267 L HA 0.183 4.523 4.340 0.000 0.000 0.243 267 L C 0.135 177.017 176.870 0.019 0.000 1.185 267 L CA -0.409 54.312 54.840 -0.198 0.000 0.988 267 L CB -0.566 41.327 42.059 -0.278 0.000 1.292 267 L HN 0.160 nan 8.230 nan 0.000 0.519 268 H N -1.194 117.880 119.070 0.007 0.000 2.964 268 H HA -0.047 4.509 4.556 0.000 0.000 0.328 268 H C 0.706 176.033 175.328 -0.002 0.000 1.030 268 H CA 0.621 56.668 56.048 -0.003 0.000 1.445 268 H CB 0.671 30.429 29.762 -0.007 0.000 1.449 268 H HN 0.015 nan 8.280 nan 0.000 0.581 269 Y N 1.221 121.475 120.300 -0.077 0.000 2.114 269 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 269 Y C 1.357 176.689 175.900 -0.947 0.000 1.143 269 Y CA 1.744 59.644 58.100 -0.335 0.000 1.135 269 Y CB -0.117 38.258 38.460 -0.141 0.000 0.980 269 Y HN 0.658 nan 8.280 nan 0.000 0.499 270 D N 0.410 120.552 120.400 -0.431 0.000 2.358 270 D HA 0.026 4.666 4.640 0.000 0.000 0.258 270 D C -1.951 174.195 176.300 -0.257 0.000 1.223 270 D CA -1.820 51.811 54.000 -0.615 0.000 0.886 270 D CB 1.266 42.043 40.800 -0.037 0.000 1.120 270 D HN 0.038 nan 8.370 nan 0.000 0.482 271 P HA -0.130 nan 4.420 nan 0.000 0.216 271 P C 0.838 178.135 177.300 -0.006 0.000 1.150 271 P CA 0.889 63.956 63.100 -0.054 0.000 0.843 271 P CB 0.316 32.037 31.700 0.034 0.000 0.787 272 N N -0.560 118.147 118.700 0.013 0.000 2.149 272 N HA -0.137 4.603 4.740 0.000 0.000 0.188 272 N C 1.390 176.882 175.510 -0.030 0.000 1.019 272 N CA 1.208 54.267 53.050 0.014 0.000 0.857 272 N CB -0.437 38.079 38.487 0.048 0.000 0.997 272 N HN 0.287 nan 8.380 nan 0.000 0.426 273 K N 0.172 120.524 120.400 -0.081 0.000 2.262 273 K HA 0.070 4.390 4.320 0.000 0.000 0.200 273 K C 0.695 177.134 176.600 -0.268 0.000 1.049 273 K CA -0.203 55.941 56.287 -0.239 0.000 0.979 273 K CB 0.369 32.591 32.500 -0.464 0.000 0.773 273 K HN 0.091 nan 8.250 nan 0.000 0.474 274 R N 2.218 122.655 120.500 -0.106 0.000 2.583 274 R HA 0.020 4.360 4.340 0.000 0.000 0.274 274 R C 0.006 176.313 176.300 0.011 0.000 0.998 274 R CA -0.003 56.102 56.100 0.009 0.000 1.081 274 R CB 0.148 30.505 30.300 0.097 0.000 0.940 274 R HN 0.097 nan 8.270 nan 0.000 0.413 275 I N 3.527 124.117 120.570 0.034 0.000 2.752 275 I HA -0.066 4.104 4.170 0.000 0.000 0.287 275 I C 0.308 176.476 176.117 0.085 0.000 1.188 275 I CA 0.453 61.786 61.300 0.055 0.000 1.427 275 I CB 0.769 38.814 38.000 0.075 0.000 1.365 275 I HN 0.810 nan 8.210 nan 0.000 0.585 276 S N 5.866 121.619 115.700 0.087 0.000 2.585 276 S HA 0.319 4.789 4.470 0.000 0.000 0.273 276 S C 1.139 175.815 174.600 0.126 0.000 1.339 276 S CA -0.168 58.102 58.200 0.117 0.000 1.028 276 S CB 1.649 64.911 63.200 0.104 0.000 0.906 276 S HN 0.827 nan 8.310 nan 0.000 0.528 277 A N 2.181 125.090 122.820 0.148 0.000 1.940 277 A HA -0.115 4.205 4.320 0.000 0.000 0.219 277 A C 2.161 179.779 177.584 0.056 0.000 1.176 277 A CA 1.906 53.991 52.037 0.081 0.000 0.631 277 A CB -0.928 18.085 19.000 0.021 0.000 0.814 277 A HN 0.988 nan 8.150 nan 0.000 0.446 278 K N -0.236 120.211 120.400 0.078 0.000 2.002 278 K HA -0.080 4.240 4.320 0.000 0.000 0.209 278 K C 2.117 178.765 176.600 0.080 0.000 1.048 278 K CA 1.462 57.788 56.287 0.064 0.000 0.930 278 K CB -0.397 32.147 32.500 0.074 0.000 0.714 278 K HN 0.331 nan 8.250 nan 0.000 0.438 279 A N 0.711 123.589 122.820 0.097 0.000 1.972 279 A HA -0.061 4.259 4.320 0.000 0.000 0.219 279 A C 2.292 179.977 177.584 0.169 0.000 1.169 279 A CA 1.771 53.877 52.037 0.115 0.000 0.635 279 A CB -0.817 18.243 19.000 0.099 0.000 0.810 279 A HN 0.501 nan 8.150 nan 0.000 0.446 280 A N -0.210 122.717 122.820 0.178 0.000 2.019 280 A HA 0.002 4.323 4.320 0.000 0.000 0.219 280 A C 2.035 179.859 177.584 0.399 0.000 1.164 280 A CA 1.293 53.495 52.037 0.275 0.000 0.644 280 A CB -0.570 18.562 19.000 0.219 0.000 0.805 280 A HN 0.484 nan 8.150 nan 0.000 0.449 281 L N -1.114 120.234 121.223 0.208 0.000 2.187 281 L HA -0.167 4.173 4.340 0.000 0.000 0.213 281 L C 2.483 179.598 176.870 0.408 0.000 1.100 281 L CA 0.962 55.897 54.840 0.158 0.000 0.765 281 L CB -0.280 41.730 42.059 -0.080 0.000 0.904 281 L HN 0.428 nan 8.230 nan 0.000 0.437 282 A N -2.461 120.557 122.820 0.331 0.000 2.379 282 A HA 0.017 4.337 4.320 0.000 0.000 0.236 282 A C 0.677 178.438 177.584 0.295 0.000 1.272 282 A CA -0.284 51.923 52.037 0.283 0.000 0.886 282 A CB -0.562 18.541 19.000 0.171 0.000 0.962 282 A HN 0.267 nan 8.150 nan 0.000 0.504 283 H N 0.886 120.155 119.070 0.333 0.000 2.732 283 H HA 0.115 4.671 4.556 0.000 0.000 0.351 283 H C -1.730 173.709 175.328 0.185 0.000 1.090 283 H CA -1.189 54.996 56.048 0.228 0.000 1.431 283 H CB 1.266 31.146 29.762 0.197 0.000 1.447 283 H HN 0.022 nan 8.280 nan 0.000 0.582 284 P HA -0.200 nan 4.420 nan 0.000 0.218 284 P C 1.430 178.820 177.300 0.150 0.000 1.146 284 P CA 0.938 64.044 63.100 0.010 0.000 0.813 284 P CB -0.219 31.417 31.700 -0.107 0.000 0.778 285 F N -0.344 119.709 119.950 0.172 0.000 2.192 285 F HA -0.184 4.344 4.527 0.000 0.000 0.301 285 F C 1.431 177.075 175.800 -0.260 0.000 1.079 285 F CA 1.446 59.366 58.000 -0.132 0.000 1.303 285 F CB -0.702 38.042 39.000 -0.427 0.000 1.024 285 F HN -0.180 nan 8.300 nan 0.000 0.494 286 F N 1.076 121.043 119.950 0.029 0.000 2.732 286 F HA 0.061 4.588 4.527 0.000 0.000 0.303 286 F C 2.330 177.991 175.800 -0.233 0.000 1.110 286 F CA 0.309 58.185 58.000 -0.206 0.000 1.355 286 F CB -1.270 37.687 39.000 -0.071 0.000 1.081 286 F HN 0.180 nan 8.300 nan 0.000 0.565 287 Q N 0.955 120.745 119.800 -0.015 0.000 2.152 287 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 287 Q C 0.267 176.217 176.000 -0.084 0.000 0.985 287 Q CA 2.132 57.915 55.803 -0.033 0.000 0.863 287 Q CB -0.695 28.031 28.738 -0.021 0.000 0.904 287 Q HN 0.445 nan 8.270 nan 0.000 0.422 288 D N 0.508 120.832 120.400 -0.126 0.000 2.559 288 D HA 0.145 4.785 4.640 0.000 0.000 0.234 288 D C 0.023 176.223 176.300 -0.166 0.000 1.226 288 D CA -0.536 53.386 54.000 -0.129 0.000 0.830 288 D CB 0.206 40.940 40.800 -0.110 0.000 1.028 288 D HN 0.086 nan 8.370 nan 0.000 0.492 289 V N 1.385 121.167 119.914 -0.220 0.000 2.655 289 V HA 0.351 4.472 4.120 0.000 0.000 0.300 289 V C 0.239 176.203 176.094 -0.216 0.000 1.044 289 V CA 0.646 62.787 62.300 -0.264 0.000 1.095 289 V CB 0.774 32.314 31.823 -0.472 0.000 0.952 289 V HN 0.587 nan 8.190 nan 0.000 0.485 290 T N 3.696 118.157 114.554 -0.156 0.000 2.864 290 T HA 0.470 4.820 4.350 0.000 0.000 0.289 290 T C -0.512 174.143 174.700 -0.075 0.000 1.082 290 T CA -0.891 61.145 62.100 -0.106 0.000 1.009 290 T CB 1.707 70.527 68.868 -0.080 0.000 1.234 290 T HN 0.581 nan 8.240 nan 0.000 0.526 291 K N 2.446 122.822 120.400 -0.040 0.000 2.602 291 K HA 0.307 4.627 4.320 0.000 0.000 0.201 291 K C -2.460 174.131 176.600 -0.015 0.000 1.070 291 K CA -1.805 54.476 56.287 -0.009 0.000 1.026 291 K CB 0.328 32.841 32.500 0.022 0.000 1.534 291 K HN 0.473 nan 8.250 nan 0.000 0.560 292 P HA 0.069 nan 4.420 nan 0.000 0.277 292 P C 0.186 177.475 177.300 -0.018 0.000 1.240 292 P CA -0.535 62.547 63.100 -0.031 0.000 0.798 292 P CB 1.157 32.828 31.700 -0.048 0.000 0.979 293 V N 4.063 123.977 119.914 0.001 0.000 2.872 293 V HA 0.047 4.168 4.120 0.000 0.000 0.307 293 V C -1.643 174.472 176.094 0.034 0.000 1.072 293 V CA -0.945 61.364 62.300 0.014 0.000 1.148 293 V CB -0.050 31.781 31.823 0.014 0.000 0.954 293 V HN 0.670 nan 8.190 nan 0.000 0.490 294 P HA 0.063 nan 4.420 nan 0.000 0.268 294 P C 0.033 177.466 177.300 0.222 0.000 1.205 294 P CA 0.159 63.331 63.100 0.119 0.000 0.771 294 P CB 0.174 31.863 31.700 -0.018 0.000 0.858 295 H N 0.894 120.072 119.070 0.180 0.000 2.555 295 H HA 0.219 4.775 4.556 0.000 0.000 0.269 295 H C 0.449 175.855 175.328 0.129 0.000 0.988 295 H CA -0.092 56.031 56.048 0.124 0.000 1.178 295 H CB -0.215 29.607 29.762 0.100 0.000 1.373 295 H HN 0.191 nan 8.280 nan 0.000 0.588 296 L N 0.000 121.159 121.223 -0.107 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.774 54.840 -0.111 0.000 0.813 296 L CB 0.000 41.946 42.059 -0.189 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502