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 1h27_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 TKPVPHLR 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 0.000 174.626 174.600 0.044 0.000 1.055 0 S CA 0.000 58.217 58.200 0.029 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1 M N 1.944 121.595 119.600 0.085 0.000 2.426 1 M HA -0.024 4.456 4.480 -0.000 0.000 0.261 1 M C 1.692 178.005 176.300 0.022 0.000 1.068 1 M CA 1.385 56.736 55.300 0.084 0.000 1.066 1 M CB -1.678 30.893 32.600 -0.048 0.000 1.399 1 M HN 0.688 nan 8.290 nan 0.000 0.449 2 E N 0.361 120.544 120.200 -0.028 0.000 2.265 2 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 2 E C 0.987 177.518 176.600 -0.116 0.000 0.996 2 E CA 0.732 57.098 56.400 -0.056 0.000 0.832 2 E CB 0.120 29.788 29.700 -0.052 0.000 0.756 2 E HN 0.503 nan 8.360 nan 0.000 0.491 3 N N -0.339 118.218 118.700 -0.238 0.000 2.336 3 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 3 N C -0.749 174.482 175.510 -0.465 0.000 1.113 3 N CA 0.306 53.127 53.050 -0.381 0.000 0.858 3 N CB 0.226 38.415 38.487 -0.497 0.000 0.970 3 N HN -0.014 nan 8.380 nan 0.000 0.471 4 F N 0.670 120.571 119.950 -0.082 0.000 2.436 4 F HA 0.350 4.877 4.527 -0.000 0.000 0.340 4 F C 0.550 176.298 175.800 -0.088 0.000 1.113 4 F CA -1.085 56.861 58.000 -0.091 0.000 1.022 4 F CB 1.492 40.414 39.000 -0.128 0.000 1.128 4 F HN -0.247 nan 8.300 nan 0.000 0.466 5 Q N 3.970 123.847 119.800 0.128 0.000 2.381 5 Q HA 0.299 4.639 4.340 -0.000 0.000 0.263 5 Q C -0.926 175.101 176.000 0.044 0.000 1.030 5 Q CA -0.592 55.242 55.803 0.051 0.000 0.772 5 Q CB 0.855 29.607 28.738 0.023 0.000 1.232 5 Q HN 0.488 nan 8.270 nan 0.000 0.476 6 K N 2.332 122.745 120.400 0.022 0.000 2.489 6 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 6 K C 0.088 176.722 176.600 0.056 0.000 1.000 6 K CA 0.071 56.382 56.287 0.041 0.000 1.012 6 K CB 0.908 33.421 32.500 0.021 0.000 0.903 6 K HN 0.495 nan 8.250 nan 0.000 0.485 7 V N 1.592 121.543 119.914 0.062 0.000 3.013 7 V HA -0.007 4.113 4.120 -0.000 0.000 0.238 7 V C 0.129 176.251 176.094 0.047 0.000 1.161 7 V CA 0.795 63.111 62.300 0.026 0.000 1.170 7 V CB -0.042 31.761 31.823 -0.034 0.000 0.917 7 V HN 1.011 nan 8.190 nan 0.000 0.478 8 E N -1.074 119.169 120.200 0.073 0.000 2.403 8 E HA 0.275 4.625 4.350 -0.000 0.000 0.280 8 E C -1.218 175.366 176.600 -0.027 0.000 1.101 8 E CA -0.917 55.511 56.400 0.046 0.000 0.856 8 E CB 1.257 30.963 29.700 0.010 0.000 1.303 8 E HN -0.093 nan 8.360 nan 0.000 0.441 9 K N 1.516 121.813 120.400 -0.172 0.000 2.326 9 K HA 0.236 4.556 4.320 -0.000 0.000 0.275 9 K C 0.134 176.625 176.600 -0.182 0.000 1.018 9 K CA 0.122 56.164 56.287 -0.409 0.000 0.962 9 K CB 0.623 32.895 32.500 -0.380 0.000 0.953 9 K HN 0.618 nan 8.250 nan 0.000 0.475 10 I N 1.177 121.649 120.570 -0.163 0.000 3.132 10 I HA 0.156 4.326 4.170 -0.000 0.000 0.255 10 I C 1.308 177.393 176.117 -0.053 0.000 1.118 10 I CA 0.230 61.510 61.300 -0.033 0.000 1.463 10 I CB 0.314 38.347 38.000 0.055 0.000 1.356 10 I HN 0.717 nan 8.210 nan 0.000 0.463 11 G N 0.022 108.777 108.800 -0.074 0.000 2.947 11 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 11 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 11 G C -1.631 173.235 174.900 -0.057 0.000 1.243 11 G CA -0.134 44.932 45.100 -0.057 0.000 0.802 11 G HN 0.105 nan 8.290 nan 0.000 0.560 12 E N -1.232 118.950 120.200 -0.031 0.000 2.397 12 E HA 0.498 4.848 4.350 -0.000 0.000 0.293 12 E C -0.157 176.445 176.600 0.003 0.000 0.930 12 E CA -0.503 55.892 56.400 -0.008 0.000 0.793 12 E CB 1.359 31.049 29.700 -0.016 0.000 1.259 12 E HN 0.812 nan 8.360 nan 0.000 0.406 13 G N 0.678 109.497 108.800 0.032 0.000 2.702 13 G HA2 0.279 4.239 3.960 -0.000 0.000 0.254 13 G HA3 0.279 4.239 3.960 -0.000 0.000 0.254 13 G C 0.809 175.738 174.900 0.048 0.000 1.380 13 G CA 0.353 45.479 45.100 0.044 0.000 1.042 13 G HN 0.555 nan 8.290 nan 0.000 0.557 14 T N -2.703 111.905 114.554 0.090 0.000 2.978 14 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 14 T C 1.086 175.756 174.700 -0.050 0.000 1.063 14 T CA 1.041 63.165 62.100 0.040 0.000 1.140 14 T CB -0.159 68.785 68.868 0.127 0.000 0.886 14 T HN 0.311 nan 8.240 nan 0.000 0.470 15 Y N 1.597 121.906 120.300 0.015 0.000 2.706 15 Y HA 0.643 5.193 4.550 -0.000 0.000 0.255 15 Y C 1.092 177.005 175.900 0.020 0.000 1.163 15 Y CA -0.859 57.249 58.100 0.013 0.000 1.174 15 Y CB 0.862 39.327 38.460 0.007 0.000 1.200 15 Y HN 0.551 nan 8.280 nan 0.000 0.544 16 G N -1.044 107.843 108.800 0.145 0.000 2.340 16 G HA2 0.466 4.426 3.960 -0.000 0.000 0.299 16 G HA3 0.466 4.426 3.960 -0.000 0.000 0.299 16 G C -2.114 172.855 174.900 0.116 0.000 1.291 16 G CA -0.654 44.521 45.100 0.125 0.000 0.841 16 G HN -0.180 nan 8.290 nan 0.000 0.500 17 V N -0.428 119.583 119.914 0.162 0.000 2.769 17 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 17 V C -0.109 176.118 176.094 0.222 0.000 1.061 17 V CA -0.736 61.655 62.300 0.151 0.000 0.931 17 V CB 1.880 33.820 31.823 0.194 0.000 1.010 17 V HN 0.700 nan 8.190 nan 0.000 0.433 18 V N 3.625 123.597 119.914 0.097 0.000 2.472 18 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 18 V C -1.061 175.048 176.094 0.026 0.000 1.037 18 V CA -0.593 61.793 62.300 0.144 0.000 0.908 18 V CB 1.350 33.212 31.823 0.065 0.000 0.985 18 V HN 0.715 nan 8.190 nan 0.000 0.454 19 Y N 2.229 122.577 120.300 0.080 0.000 2.485 19 Y HA 0.473 5.023 4.550 -0.000 0.000 0.345 19 Y C 0.270 176.205 175.900 0.059 0.000 0.998 19 Y CA -1.126 57.009 58.100 0.058 0.000 1.059 19 Y CB 1.629 40.108 38.460 0.032 0.000 1.234 19 Y HN 0.500 nan 8.280 nan 0.000 0.461 20 K N 2.009 122.505 120.400 0.159 0.000 2.249 20 K HA 0.772 5.092 4.320 -0.000 0.000 0.280 20 K C -1.041 175.567 176.600 0.014 0.000 1.033 20 K CA -0.130 56.183 56.287 0.044 0.000 0.946 20 K CB 0.431 32.872 32.500 -0.098 0.000 1.005 20 K HN 0.842 nan 8.250 nan 0.000 0.469 21 A N 3.726 126.519 122.820 -0.044 0.000 2.606 21 A HA 0.551 4.871 4.320 -0.000 0.000 0.293 21 A C -1.501 176.090 177.584 0.011 0.000 1.082 21 A CA -1.080 50.951 52.037 -0.011 0.000 0.685 21 A CB 1.258 20.238 19.000 -0.033 0.000 1.284 21 A HN 0.937 nan 8.150 nan 0.000 0.408 22 R N 1.091 121.635 120.500 0.073 0.000 2.803 22 R HA 0.581 4.921 4.340 -0.000 0.000 0.276 22 R C -0.978 175.430 176.300 0.180 0.000 0.978 22 R CA -0.754 55.404 56.100 0.096 0.000 0.939 22 R CB 1.346 31.654 30.300 0.012 0.000 1.179 22 R HN 0.560 nan 8.270 nan 0.000 0.472 23 N N 2.237 121.020 118.700 0.137 0.000 2.415 23 N HA 0.047 4.787 4.740 -0.000 0.000 0.246 23 N C -0.153 175.315 175.510 -0.069 0.000 1.078 23 N CA -0.046 52.987 53.050 -0.028 0.000 0.942 23 N CB 1.142 39.609 38.487 -0.034 0.000 1.140 23 N HN 0.689 nan 8.380 nan 0.000 0.501 24 K N 2.776 123.114 120.400 -0.104 0.000 2.211 24 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 24 K C 1.362 177.914 176.600 -0.079 0.000 1.047 24 K CA 1.140 57.381 56.287 -0.077 0.000 0.935 24 K CB 0.319 32.769 32.500 -0.084 0.000 0.728 24 K HN 0.532 nan 8.250 nan 0.000 0.452 25 L N -0.258 120.900 121.223 -0.108 0.000 2.221 25 L HA -0.035 4.305 4.340 -0.000 0.000 0.202 25 L C 2.456 179.288 176.870 -0.063 0.000 1.074 25 L CA 1.123 55.911 54.840 -0.086 0.000 0.795 25 L CB -0.394 41.601 42.059 -0.106 0.000 0.960 25 L HN 0.255 nan 8.230 nan 0.000 0.458 26 T N -4.176 110.341 114.554 -0.061 0.000 3.051 26 T HA 0.230 4.580 4.350 -0.000 0.000 0.255 26 T C 1.540 176.229 174.700 -0.018 0.000 1.085 26 T CA 0.648 62.728 62.100 -0.034 0.000 1.109 26 T CB 0.693 69.546 68.868 -0.024 0.000 0.921 26 T HN 0.416 nan 8.240 nan 0.000 0.488 27 G N 1.372 110.161 108.800 -0.018 0.000 2.195 27 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 27 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 27 G C -0.106 174.802 174.900 0.013 0.000 0.984 27 G CA 0.204 45.300 45.100 -0.006 0.000 0.633 27 G HN 0.850 nan 8.290 nan 0.000 0.525 28 E N 0.593 120.811 120.200 0.030 0.000 2.414 28 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 28 E C 0.472 177.116 176.600 0.073 0.000 1.000 28 E CA -0.182 56.253 56.400 0.059 0.000 0.914 28 E CB 0.586 30.334 29.700 0.079 0.000 0.948 28 E HN 0.205 nan 8.360 nan 0.000 0.444 29 V N 5.271 125.219 119.914 0.057 0.000 2.567 29 V HA 0.390 4.510 4.120 -0.000 0.000 0.289 29 V C 0.303 176.457 176.094 0.100 0.000 1.049 29 V CA -0.296 62.011 62.300 0.012 0.000 0.969 29 V CB 1.056 32.823 31.823 -0.092 0.000 0.995 29 V HN 0.596 nan 8.190 nan 0.000 0.471 30 V N 1.140 121.099 119.914 0.076 0.000 3.202 30 V HA 1.025 5.145 4.120 -0.000 0.000 0.306 30 V C -0.472 175.739 176.094 0.195 0.000 1.283 30 V CA -0.899 61.499 62.300 0.164 0.000 1.065 30 V CB 1.994 33.858 31.823 0.067 0.000 1.079 30 V HN 1.176 nan 8.190 nan 0.000 0.448 31 A N 2.220 125.198 122.820 0.264 0.000 2.287 31 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 31 A C -0.711 177.001 177.584 0.213 0.000 1.220 31 A CA -0.637 51.559 52.037 0.265 0.000 0.835 31 A CB 0.556 19.714 19.000 0.264 0.000 1.180 31 A HN 1.005 nan 8.150 nan 0.000 0.500 32 L N 2.541 123.855 121.223 0.151 0.000 2.272 32 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 32 L C 0.351 177.386 176.870 0.274 0.000 1.032 32 L CA -0.388 54.527 54.840 0.125 0.000 0.810 32 L CB 1.501 43.526 42.059 -0.058 0.000 1.205 32 L HN 0.757 nan 8.230 nan 0.000 0.422 33 K N 5.136 125.730 120.400 0.323 0.000 2.414 33 K HA 0.248 4.568 4.320 -0.000 0.000 0.251 33 K C -0.389 176.366 176.600 0.259 0.000 1.037 33 K CA -0.632 55.840 56.287 0.309 0.000 0.980 33 K CB 0.846 33.579 32.500 0.389 0.000 1.280 33 K HN 0.442 nan 8.250 nan 0.000 0.451 34 K N 5.110 125.657 120.400 0.245 0.000 2.237 34 K HA 0.198 4.518 4.320 -0.000 0.000 0.270 34 K C -0.803 175.806 176.600 0.015 0.000 1.015 34 K CA -0.236 56.090 56.287 0.064 0.000 0.949 34 K CB 0.604 33.142 32.500 0.064 0.000 0.976 34 K HN 0.588 nan 8.250 nan 0.000 0.472 35 I N 4.853 125.364 120.570 -0.097 0.000 2.468 35 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 35 I C -0.201 175.878 176.117 -0.064 0.000 1.039 35 I CA -0.840 60.440 61.300 -0.033 0.000 1.074 35 I CB 1.822 39.794 38.000 -0.047 0.000 1.228 35 I HN 0.551 nan 8.210 nan 0.000 0.436 36 R N 5.771 126.277 120.500 0.010 0.000 2.298 36 R HA 0.381 4.721 4.340 -0.000 0.000 0.310 36 R C 0.398 176.716 176.300 0.030 0.000 1.068 36 R CA -0.154 55.951 56.100 0.008 0.000 0.957 36 R CB 1.439 31.763 30.300 0.041 0.000 1.003 36 R HN 0.672 nan 8.270 nan 0.000 0.454 37 L N 1.354 122.580 121.223 0.004 0.000 2.435 37 L HA 0.066 4.406 4.340 -0.000 0.000 0.195 37 L C 0.313 177.198 176.870 0.025 0.000 1.072 37 L CA 0.146 54.992 54.840 0.010 0.000 0.833 37 L CB -0.057 42.002 42.059 0.001 0.000 1.081 37 L HN 0.734 nan 8.230 nan 0.000 0.485 38 D N -0.057 120.354 120.400 0.018 0.000 3.395 38 D HA -0.178 4.462 4.640 -0.000 0.000 0.238 38 D C -0.155 176.157 176.300 0.020 0.000 1.741 38 D CA 1.341 55.352 54.000 0.019 0.000 1.135 38 D CB -0.608 40.208 40.800 0.025 0.000 0.767 38 D HN 0.241 nan 8.370 nan 0.000 0.934 39 T N -0.713 113.853 114.554 0.020 0.000 2.739 39 T HA 0.384 4.734 4.350 -0.000 0.000 0.303 39 T C 0.215 174.927 174.700 0.019 0.000 1.389 39 T CA -0.031 62.080 62.100 0.019 0.000 1.001 39 T CB 2.644 71.520 68.868 0.015 0.000 1.436 39 T HN 0.622 nan 8.240 nan 0.000 0.500 40 E N -0.532 119.678 120.200 0.018 0.000 3.799 40 E HA -0.223 4.127 4.350 -0.000 0.000 0.320 40 E C 0.616 177.229 176.600 0.021 0.000 0.760 40 E CA 1.755 58.166 56.400 0.017 0.000 1.153 40 E CB -1.462 28.247 29.700 0.016 0.000 1.589 40 E HN 0.813 nan 8.360 nan 0.000 0.448 41 T N -0.337 114.232 114.554 0.025 0.000 4.893 41 T HA 0.174 4.524 4.350 -0.000 0.000 0.358 41 T C 1.076 175.794 174.700 0.030 0.000 1.100 41 T CA 0.030 62.150 62.100 0.033 0.000 0.912 41 T CB 0.078 68.971 68.868 0.042 0.000 1.794 41 T HN -0.043 nan 8.240 nan 0.000 0.457 42 E N 0.426 120.647 120.200 0.035 0.000 2.603 42 E HA 0.345 4.695 4.350 -0.000 0.000 0.211 42 E C 0.920 177.528 176.600 0.013 0.000 0.995 42 E CA 0.247 56.663 56.400 0.027 0.000 0.990 42 E CB 0.403 30.125 29.700 0.036 0.000 1.036 42 E HN 0.836 nan 8.360 nan 0.000 0.475 43 G N 0.829 109.637 108.800 0.012 0.000 2.512 43 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.240 43 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.240 43 G C -0.095 174.790 174.900 -0.026 0.000 1.246 43 G CA -0.289 44.811 45.100 0.000 0.000 0.919 43 G HN 0.067 nan 8.290 nan 0.000 0.577 44 V N 3.612 123.499 119.914 -0.045 0.000 2.446 44 V HA 0.349 4.469 4.120 -0.000 0.000 0.276 44 V C -1.248 174.769 176.094 -0.129 0.000 1.030 44 V CA -0.223 62.020 62.300 -0.095 0.000 1.033 44 V CB 0.695 32.453 31.823 -0.107 0.000 0.993 44 V HN 0.627 nan 8.190 nan 0.000 0.477 45 P HA 0.017 nan 4.420 nan 0.000 0.265 45 P C 0.972 178.146 177.300 -0.210 0.000 1.187 45 P CA 0.228 63.145 63.100 -0.305 0.000 0.766 45 P CB 0.492 31.722 31.700 -0.782 0.000 0.820 46 S N 0.857 116.478 115.700 -0.131 0.000 2.402 46 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 46 S C 1.772 176.328 174.600 -0.074 0.000 1.021 46 S CA 1.594 59.749 58.200 -0.074 0.000 0.974 46 S CB -1.764 61.420 63.200 -0.027 0.000 0.800 46 S HN 0.620 nan 8.310 nan 0.000 0.484 47 T N 0.826 115.323 114.554 -0.095 0.000 2.699 47 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 47 T C 1.960 176.617 174.700 -0.071 0.000 1.036 47 T CA 1.420 63.482 62.100 -0.063 0.000 1.147 47 T CB -0.982 67.857 68.868 -0.047 0.000 0.862 47 T HN 0.595 nan 8.240 nan 0.000 0.446 48 A N 1.468 124.206 122.820 -0.136 0.000 1.970 48 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 48 A C 2.426 179.959 177.584 -0.084 0.000 1.170 48 A CA 0.883 52.856 52.037 -0.105 0.000 0.645 48 A CB -0.569 18.336 19.000 -0.158 0.000 0.816 48 A HN 0.471 nan 8.150 nan 0.000 0.447 49 I N 0.209 120.723 120.570 -0.092 0.000 2.118 49 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 49 I C 2.587 178.677 176.117 -0.044 0.000 1.070 49 I CA 1.781 63.038 61.300 -0.071 0.000 1.327 49 I CB -1.279 36.684 38.000 -0.061 0.000 1.034 49 I HN 0.381 nan 8.210 nan 0.000 0.405 50 R N 0.184 120.668 120.500 -0.027 0.000 2.075 50 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 50 R C 2.232 178.543 176.300 0.018 0.000 1.126 50 R CA 1.250 57.349 56.100 -0.001 0.000 0.963 50 R CB -0.333 29.974 30.300 0.010 0.000 0.858 50 R HN 0.438 nan 8.270 nan 0.000 0.435 51 E N 1.054 121.271 120.200 0.029 0.000 2.058 51 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 51 E C 1.896 178.507 176.600 0.019 0.000 0.997 51 E CA 1.383 57.826 56.400 0.072 0.000 0.801 51 E CB -0.009 29.757 29.700 0.110 0.000 0.746 51 E HN 0.276 nan 8.360 nan 0.000 0.450 52 I N 0.809 121.365 120.570 -0.023 0.000 2.163 52 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 52 I C 2.758 178.836 176.117 -0.064 0.000 1.081 52 I CA 1.232 62.493 61.300 -0.065 0.000 1.353 52 I CB -0.473 37.473 38.000 -0.091 0.000 1.054 52 I HN 0.184 nan 8.210 nan 0.000 0.407 53 S N 1.563 117.233 115.700 -0.049 0.000 2.382 53 S HA -0.120 4.349 4.470 -0.000 0.000 0.228 53 S C 1.982 176.558 174.600 -0.040 0.000 1.027 53 S CA 1.046 59.221 58.200 -0.042 0.000 0.991 53 S CB -0.866 62.315 63.200 -0.032 0.000 0.823 53 S HN 0.404 nan 8.310 nan 0.000 0.469 54 L N -0.228 120.975 121.223 -0.034 0.000 2.131 54 L HA 0.117 4.457 4.340 -0.000 0.000 0.206 54 L C 2.512 179.318 176.870 -0.106 0.000 1.087 54 L CA 0.435 55.254 54.840 -0.035 0.000 0.767 54 L CB -0.495 41.577 42.059 0.022 0.000 0.917 54 L HN 0.273 nan 8.230 nan 0.000 0.441 55 L N 0.265 121.398 121.223 -0.150 0.000 2.141 55 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 55 L C 2.353 179.135 176.870 -0.147 0.000 1.094 55 L CA 1.628 56.329 54.840 -0.231 0.000 0.763 55 L CB -0.624 41.320 42.059 -0.192 0.000 0.908 55 L HN 0.130 nan 8.230 nan 0.000 0.437 56 K N -0.560 119.779 120.400 -0.102 0.000 2.360 56 K HA -0.146 4.174 4.320 -0.000 0.000 0.201 56 K C 1.371 177.942 176.600 -0.048 0.000 1.046 56 K CA 1.068 57.311 56.287 -0.074 0.000 0.945 56 K CB -0.013 32.451 32.500 -0.060 0.000 0.750 56 K HN 0.446 nan 8.250 nan 0.000 0.464 57 E N 0.262 120.436 120.200 -0.044 0.000 2.474 57 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 57 E C -0.318 176.283 176.600 0.002 0.000 1.039 57 E CA 0.003 56.398 56.400 -0.009 0.000 0.881 57 E CB 0.387 30.091 29.700 0.006 0.000 0.970 57 E HN 0.163 nan 8.360 nan 0.000 0.486 58 L N 2.134 123.342 121.223 -0.024 0.000 2.371 58 L HA 0.292 4.632 4.340 -0.000 0.000 0.262 58 L C -0.293 176.548 176.870 -0.048 0.000 1.054 58 L CA -0.343 54.528 54.840 0.052 0.000 0.924 58 L CB 0.436 42.456 42.059 -0.065 0.000 1.295 58 L HN 0.005 nan 8.230 nan 0.000 0.441 59 N N 2.445 121.114 118.700 -0.052 0.000 2.469 59 N HA 0.317 5.057 4.740 -0.000 0.000 0.253 59 N C -1.323 173.944 175.510 -0.406 0.000 0.970 59 N CA -0.428 52.523 53.050 -0.166 0.000 0.940 59 N CB 0.905 39.341 38.487 -0.085 0.000 1.128 59 N HN 0.548 nan 8.380 nan 0.000 0.503 60 H N 3.222 121.990 119.070 -0.504 0.000 3.123 60 H HA 0.251 4.807 4.556 -0.000 0.000 0.346 60 H C -2.199 172.931 175.328 -0.331 0.000 1.138 60 H CA -0.970 54.699 56.048 -0.633 0.000 1.273 60 H CB 1.910 31.008 29.762 -1.107 0.000 1.926 60 H HN 0.334 nan 8.280 nan 0.000 0.524 61 P HA -0.055 nan 4.420 nan 0.000 0.225 61 P C -0.290 176.902 177.300 -0.180 0.000 1.148 61 P CA 1.049 63.911 63.100 -0.398 0.000 0.779 61 P CB 0.310 31.764 31.700 -0.409 0.000 0.780 62 N N -0.690 118.015 118.700 0.007 0.000 2.275 62 N HA 0.234 4.974 4.740 -0.000 0.000 0.236 62 N C -0.000 175.573 175.510 0.106 0.000 1.154 62 N CA -0.142 52.965 53.050 0.094 0.000 0.866 62 N CB 0.356 38.913 38.487 0.116 0.000 1.093 62 N HN 0.143 nan 8.380 nan 0.000 0.515 63 I N 0.846 121.467 120.570 0.084 0.000 2.433 63 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 63 I C -0.030 176.110 176.117 0.039 0.000 1.001 63 I CA -1.206 60.142 61.300 0.080 0.000 1.119 63 I CB 2.146 40.170 38.000 0.040 0.000 1.289 63 I HN -0.234 nan 8.210 nan 0.000 0.438 64 V N 5.828 125.795 119.914 0.089 0.000 2.540 64 V HA -0.062 4.058 4.120 -0.000 0.000 0.297 64 V C 0.580 176.743 176.094 0.114 0.000 1.024 64 V CA 0.149 62.498 62.300 0.081 0.000 1.105 64 V CB 0.394 32.257 31.823 0.066 0.000 0.938 64 V HN 0.641 nan 8.190 nan 0.000 0.482 65 K N 4.431 124.889 120.400 0.096 0.000 2.297 65 K HA 0.302 4.622 4.320 -0.000 0.000 0.286 65 K C -0.515 176.150 176.600 0.108 0.000 1.053 65 K CA -0.686 55.638 56.287 0.061 0.000 0.940 65 K CB 0.675 33.185 32.500 0.015 0.000 1.019 65 K HN 0.515 nan 8.250 nan 0.000 0.475 66 L N 6.829 128.049 121.223 -0.006 0.000 2.325 66 L HA 0.128 4.468 4.340 -0.000 0.000 0.284 66 L C 0.277 177.060 176.870 -0.145 0.000 1.089 66 L CA 0.470 55.182 54.840 -0.214 0.000 0.836 66 L CB 0.391 42.274 42.059 -0.292 0.000 1.184 66 L HN 0.841 nan 8.230 nan 0.000 0.444 67 L N 2.843 123.991 121.223 -0.126 0.000 2.162 67 L HA 0.237 4.577 4.340 -0.000 0.000 0.205 67 L C 0.192 177.034 176.870 -0.048 0.000 1.086 67 L CA 0.510 55.322 54.840 -0.047 0.000 0.778 67 L CB -0.074 41.993 42.059 0.013 0.000 0.928 67 L HN 0.636 nan 8.230 nan 0.000 0.446 68 D N -2.168 118.178 120.400 -0.091 0.000 2.683 68 D HA 0.339 4.979 4.640 -0.000 0.000 0.246 68 D C -1.539 174.712 176.300 -0.082 0.000 1.238 68 D CA -0.205 53.768 54.000 -0.046 0.000 0.759 68 D CB 2.634 43.460 40.800 0.043 0.000 1.349 68 D HN -0.357 nan 8.370 nan 0.000 0.426 69 V N 2.503 122.397 119.914 -0.033 0.000 2.483 69 V HA 0.515 4.635 4.120 -0.000 0.000 0.297 69 V C -0.073 176.063 176.094 0.069 0.000 1.027 69 V CA -0.591 61.699 62.300 -0.017 0.000 0.855 69 V CB 1.485 33.281 31.823 -0.045 0.000 0.995 69 V HN 0.407 nan 8.190 nan 0.000 0.424 70 I N 4.653 125.298 120.570 0.126 0.000 2.328 70 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 70 I C -0.006 176.245 176.117 0.223 0.000 1.012 70 I CA -0.153 61.258 61.300 0.185 0.000 1.195 70 I CB 0.722 38.859 38.000 0.228 0.000 1.350 70 I HN 0.702 nan 8.210 nan 0.000 0.464 71 H N 6.092 125.197 119.070 0.058 0.000 2.675 71 H HA 0.330 4.886 4.556 -0.000 0.000 0.258 71 H C -0.446 174.895 175.328 0.022 0.000 1.271 71 H CA -0.643 55.418 56.048 0.020 0.000 1.462 71 H CB 0.735 30.499 29.762 0.004 0.000 1.467 71 H HN 0.681 nan 8.280 nan 0.000 0.501 72 T N -0.080 114.535 114.554 0.102 0.000 2.881 72 T HA 0.043 4.393 4.350 -0.000 0.000 0.278 72 T C 1.280 175.962 174.700 -0.031 0.000 0.982 72 T CA -0.655 61.447 62.100 0.003 0.000 0.989 72 T CB 1.993 70.893 68.868 0.053 0.000 1.058 72 T HN 0.739 nan 8.240 nan 0.000 0.529 73 E N 1.144 121.314 120.200 -0.052 0.000 2.114 73 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 73 E C 1.553 178.152 176.600 -0.002 0.000 1.008 73 E CA 2.209 58.586 56.400 -0.038 0.000 0.810 73 E CB -0.095 29.588 29.700 -0.028 0.000 0.739 73 E HN 0.765 nan 8.360 nan 0.000 0.456 74 N N -0.316 118.387 118.700 0.004 0.000 2.428 74 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 74 N C 0.359 175.861 175.510 -0.014 0.000 1.028 74 N CA 0.477 53.528 53.050 0.002 0.000 0.877 74 N CB 0.107 38.596 38.487 0.004 0.000 1.064 74 N HN -0.089 nan 8.380 nan 0.000 0.434 75 K N -0.463 119.916 120.400 -0.034 0.000 2.352 75 K HA 0.574 4.894 4.320 -0.000 0.000 0.240 75 K C -1.554 174.982 176.600 -0.106 0.000 1.017 75 K CA -0.687 55.522 56.287 -0.129 0.000 0.851 75 K CB 2.140 34.459 32.500 -0.302 0.000 1.261 75 K HN 0.010 nan 8.250 nan 0.000 0.451 76 L N 1.766 122.862 121.223 -0.212 0.000 2.372 76 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 76 L C -1.879 174.842 176.870 -0.249 0.000 0.988 76 L CA -0.318 54.441 54.840 -0.136 0.000 0.833 76 L CB 0.853 42.846 42.059 -0.110 0.000 1.236 76 L HN 0.488 nan 8.230 nan 0.000 0.410 77 Y N 5.415 125.722 120.300 0.012 0.000 2.335 77 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 77 Y C -0.299 175.570 175.900 -0.052 0.000 0.987 77 Y CA -0.587 57.506 58.100 -0.013 0.000 1.140 77 Y CB 1.331 39.777 38.460 -0.023 0.000 1.173 77 Y HN 0.379 nan 8.280 nan 0.000 0.486 78 L N 4.958 126.244 121.223 0.105 0.000 2.264 78 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 78 L C -0.657 176.148 176.870 -0.108 0.000 1.044 78 L CA -1.020 53.772 54.840 -0.081 0.000 0.807 78 L CB 0.826 42.827 42.059 -0.098 0.000 1.192 78 L HN 0.264 nan 8.230 nan 0.000 0.425 79 V N 3.895 123.666 119.914 -0.238 0.000 2.350 79 V HA 0.414 4.534 4.120 -0.000 0.000 0.276 79 V C -0.221 175.748 176.094 -0.208 0.000 1.028 79 V CA -0.237 61.953 62.300 -0.183 0.000 0.860 79 V CB 0.834 32.558 31.823 -0.165 0.000 0.990 79 V HN 0.404 nan 8.190 nan 0.000 0.453 80 F N 2.051 122.000 119.950 -0.002 0.000 2.556 80 F HA 0.476 5.003 4.527 -0.000 0.000 0.327 80 F C 0.707 176.534 175.800 0.046 0.000 1.059 80 F CA -0.990 57.023 58.000 0.022 0.000 0.953 80 F CB 1.471 40.490 39.000 0.031 0.000 1.227 80 F HN 0.632 nan 8.300 nan 0.000 0.478 81 E N 1.350 121.704 120.200 0.256 0.000 2.415 81 E HA 0.039 4.389 4.350 -0.000 0.000 0.262 81 E C -1.241 175.476 176.600 0.194 0.000 1.038 81 E CA -0.355 56.155 56.400 0.184 0.000 0.921 81 E CB 0.763 30.531 29.700 0.114 0.000 0.950 81 E HN 0.469 nan 8.360 nan 0.000 0.438 82 F N 3.496 123.486 119.950 0.066 0.000 2.410 82 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 82 F C -1.274 174.549 175.800 0.038 0.000 1.106 82 F CA -0.715 57.315 58.000 0.050 0.000 1.163 82 F CB 0.574 39.603 39.000 0.048 0.000 1.129 82 F HN 0.396 nan 8.300 nan 0.000 0.516 83 L N 6.581 127.298 121.223 -0.845 0.000 2.381 83 L HA 0.253 4.593 4.340 -0.000 0.000 0.274 83 L C 1.272 177.595 176.870 -0.911 0.000 0.988 83 L CA -0.473 53.958 54.840 -0.682 0.000 0.824 83 L CB 1.601 43.462 42.059 -0.330 0.000 1.263 83 L HN 0.763 nan 8.230 nan 0.000 0.410 84 H N 2.270 120.944 119.070 -0.659 0.000 2.325 84 H HA -0.170 4.386 4.556 -0.000 0.000 0.293 84 H C 0.400 175.599 175.328 -0.216 0.000 1.106 84 H CA 1.915 57.778 56.048 -0.309 0.000 1.247 84 H CB 0.579 30.289 29.762 -0.087 0.000 1.359 84 H HN 0.662 nan 8.280 nan 0.000 0.488 85 Q N 0.293 119.898 119.800 -0.325 0.000 2.590 85 Q HA 0.176 4.516 4.340 -0.000 0.000 0.295 85 Q C -1.825 174.021 176.000 -0.257 0.000 0.973 85 Q CA -0.636 54.963 55.803 -0.340 0.000 0.768 85 Q CB 2.195 30.586 28.738 -0.579 0.000 1.479 85 Q HN 0.452 nan 8.270 nan 0.000 0.419 86 D N 0.207 120.501 120.400 -0.177 0.000 2.299 86 D HA 0.189 4.829 4.640 -0.000 0.000 0.243 86 D C 0.469 176.720 176.300 -0.081 0.000 0.982 86 D CA -0.710 53.202 54.000 -0.146 0.000 0.924 86 D CB 0.993 41.724 40.800 -0.115 0.000 1.238 86 D HN 0.466 nan 8.370 nan 0.000 0.484 87 L N 0.766 121.935 121.223 -0.089 0.000 2.131 87 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 87 L C 1.975 178.918 176.870 0.123 0.000 1.092 87 L CA 1.825 56.671 54.840 0.010 0.000 0.759 87 L CB -0.792 41.227 42.059 -0.067 0.000 0.903 87 L HN 0.695 nan 8.230 nan 0.000 0.435 88 K N 0.678 121.107 120.400 0.049 0.000 1.967 88 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 88 K C 1.963 178.601 176.600 0.063 0.000 1.044 88 K CA 1.838 58.159 56.287 0.057 0.000 0.942 88 K CB -0.324 32.191 32.500 0.026 0.000 0.726 88 K HN 0.475 nan 8.250 nan 0.000 0.440 89 K N -0.350 120.075 120.400 0.042 0.000 2.520 89 K HA -0.168 4.152 4.320 -0.000 0.000 0.197 89 K C 1.669 178.312 176.600 0.072 0.000 1.044 89 K CA 1.289 57.597 56.287 0.034 0.000 0.938 89 K CB -0.296 32.210 32.500 0.009 0.000 0.767 89 K HN 0.239 nan 8.250 nan 0.000 0.481 90 F N 1.118 121.044 119.950 -0.040 0.000 2.505 90 F HA 0.286 4.813 4.527 -0.000 0.000 0.289 90 F C 1.849 177.663 175.800 0.022 0.000 1.101 90 F CA 0.143 58.128 58.000 -0.025 0.000 1.446 90 F CB 0.172 39.157 39.000 -0.026 0.000 1.123 90 F HN -0.140 nan 8.300 nan 0.000 0.564 91 M N -0.035 119.497 119.600 -0.114 0.000 2.319 91 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 91 M C 1.162 177.381 176.300 -0.134 0.000 1.068 91 M CA 1.041 56.241 55.300 -0.167 0.000 1.118 91 M CB -0.487 32.109 32.600 -0.007 0.000 1.395 91 M HN -0.015 nan 8.290 nan 0.000 0.435 92 D N 1.083 121.438 120.400 -0.074 0.000 2.219 92 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 92 D C 1.712 177.964 176.300 -0.080 0.000 0.970 92 D CA 1.157 55.127 54.000 -0.050 0.000 0.851 92 D CB 0.066 40.857 40.800 -0.015 0.000 0.943 92 D HN 0.354 nan 8.370 nan 0.000 0.488 93 A N -0.263 122.476 122.820 -0.135 0.000 2.308 93 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 93 A C 1.193 178.655 177.584 -0.204 0.000 1.216 93 A CA -0.021 51.935 52.037 -0.136 0.000 0.864 93 A CB 0.440 19.381 19.000 -0.098 0.000 0.902 93 A HN -0.020 nan 8.150 nan 0.000 0.499 94 S N 0.228 115.763 115.700 -0.275 0.000 2.438 94 S HA 0.518 4.988 4.470 -0.000 0.000 0.227 94 S C 1.108 175.644 174.600 -0.106 0.000 1.265 94 S CA 0.153 58.222 58.200 -0.218 0.000 1.265 94 S CB 0.617 63.593 63.200 -0.373 0.000 0.987 94 S HN 0.604 nan 8.310 nan 0.000 0.502 95 A N 1.649 124.427 122.820 -0.071 0.000 1.843 95 A HA 0.152 4.472 4.320 -0.000 0.000 0.213 95 A C 1.885 179.451 177.584 -0.030 0.000 1.239 95 A CA 0.617 52.626 52.037 -0.046 0.000 0.606 95 A CB -0.833 18.145 19.000 -0.037 0.000 0.903 95 A HN 0.513 nan 8.150 nan 0.000 0.455 96 L N 0.367 121.578 121.223 -0.020 0.000 1.941 96 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 96 L C 1.608 178.474 176.870 -0.006 0.000 1.081 96 L CA 2.615 57.449 54.840 -0.010 0.000 0.784 96 L CB -1.053 41.005 42.059 -0.002 0.000 0.894 96 L HN 0.352 nan 8.230 nan 0.000 0.436 97 T N 0.736 115.298 114.554 0.014 0.000 2.775 97 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 97 T C 0.764 175.468 174.700 0.007 0.000 0.909 97 T CA -0.011 62.102 62.100 0.022 0.000 1.081 97 T CB -0.602 68.324 68.868 0.096 0.000 0.891 97 T HN 0.626 nan 8.240 nan 0.000 0.544 98 G N 4.412 113.197 108.800 -0.025 0.000 2.268 98 G HA2 0.230 4.190 3.960 -0.000 0.000 0.330 98 G HA3 0.230 4.190 3.960 -0.000 0.000 0.330 98 G C 0.017 174.897 174.900 -0.033 0.000 1.413 98 G CA -0.445 44.636 45.100 -0.031 0.000 1.094 98 G HN 0.814 nan 8.290 nan 0.000 0.581 99 I N 1.632 122.196 120.570 -0.011 0.000 2.339 99 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 99 I C -2.053 174.043 176.117 -0.035 0.000 0.994 99 I CA -1.710 59.603 61.300 0.021 0.000 1.191 99 I CB 2.001 40.086 38.000 0.142 0.000 1.343 99 I HN 0.163 nan 8.210 nan 0.000 0.458 100 P HA -0.058 nan 4.420 nan 0.000 0.262 100 P C 0.694 177.973 177.300 -0.036 0.000 1.182 100 P CA -0.173 62.860 63.100 -0.112 0.000 0.761 100 P CB 0.654 32.245 31.700 -0.182 0.000 0.795 101 L N 7.576 128.796 121.223 -0.006 0.000 2.021 101 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 101 L C -0.922 175.958 176.870 0.016 0.000 1.074 101 L CA 2.629 57.498 54.840 0.048 0.000 0.760 101 L CB -1.965 40.122 42.059 0.047 0.000 0.889 101 L HN 0.392 nan 8.230 nan 0.000 0.433 102 P HA -0.189 nan 4.420 nan 0.000 0.216 102 P C 1.906 179.155 177.300 -0.085 0.000 1.153 102 P CA 1.248 64.303 63.100 -0.074 0.000 0.858 102 P CB -0.105 31.550 31.700 -0.076 0.000 0.789 103 L N -0.985 120.174 121.223 -0.107 0.000 2.109 103 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 103 L C 2.178 178.907 176.870 -0.236 0.000 1.086 103 L CA 1.535 56.234 54.840 -0.234 0.000 0.760 103 L CB -1.173 40.765 42.059 -0.202 0.000 0.910 103 L HN -0.108 nan 8.230 nan 0.000 0.437 104 I N -0.649 119.919 120.570 -0.002 0.000 2.127 104 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 104 I C 2.532 178.796 176.117 0.245 0.000 1.075 104 I CA 1.522 62.936 61.300 0.189 0.000 1.334 104 I CB -0.408 37.766 38.000 0.289 0.000 1.040 104 I HN 0.264 nan 8.210 nan 0.000 0.405 105 K N 0.571 121.083 120.400 0.186 0.000 2.044 105 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 105 K C 2.376 179.106 176.600 0.217 0.000 1.049 105 K CA 2.021 58.409 56.287 0.168 0.000 0.927 105 K CB -0.192 32.210 32.500 -0.163 0.000 0.713 105 K HN 0.152 nan 8.250 nan 0.000 0.443 106 S N -0.634 115.110 115.700 0.074 0.000 2.383 106 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 106 S C 1.878 176.618 174.600 0.234 0.000 1.030 106 S CA 1.093 59.349 58.200 0.092 0.000 1.002 106 S CB -0.295 62.887 63.200 -0.029 0.000 0.829 106 S HN 0.361 nan 8.310 nan 0.000 0.467 107 Y N 0.772 121.142 120.300 0.116 0.000 2.243 107 Y HA 0.159 4.709 4.550 0.000 0.000 0.293 107 Y C 2.182 178.127 175.900 0.075 0.000 1.124 107 Y CA 0.386 58.532 58.100 0.077 0.000 1.159 107 Y CB -1.101 37.408 38.460 0.083 0.000 1.008 107 Y HN 0.317 nan 8.280 nan 0.000 0.527 108 L N -1.017 120.394 121.223 0.312 0.000 2.093 108 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 108 L C 2.171 179.111 176.870 0.117 0.000 1.085 108 L CA 1.487 56.449 54.840 0.203 0.000 0.755 108 L CB -1.077 41.088 42.059 0.177 0.000 0.904 108 L HN 0.106 nan 8.230 nan 0.000 0.435 109 F N 0.299 120.162 119.950 -0.145 0.000 2.134 109 F HA -0.216 4.311 4.527 0.000 0.000 0.299 109 F C 2.462 178.112 175.800 -0.251 0.000 1.097 109 F CA 1.891 59.553 58.000 -0.564 0.000 1.264 109 F CB -0.353 38.244 39.000 -0.672 0.000 1.001 109 F HN 0.229 nan 8.300 nan 0.000 0.479 110 Q N -0.011 119.754 119.800 -0.057 0.000 2.119 110 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 110 Q C 2.363 178.295 176.000 -0.113 0.000 0.972 110 Q CA 1.721 57.470 55.803 -0.090 0.000 0.847 110 Q CB -0.313 28.445 28.738 0.034 0.000 0.903 110 Q HN 0.457 nan 8.270 nan 0.000 0.433 111 L N 0.237 121.412 121.223 -0.079 0.000 2.017 111 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 111 L C 2.304 179.096 176.870 -0.130 0.000 1.073 111 L CA 0.980 55.763 54.840 -0.096 0.000 0.745 111 L CB -0.384 41.635 42.059 -0.067 0.000 0.894 111 L HN 0.250 nan 8.230 nan 0.000 0.432 112 L N -0.782 120.351 121.223 -0.150 0.000 2.046 112 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 112 L C 2.716 179.458 176.870 -0.213 0.000 1.077 112 L CA 1.309 56.056 54.840 -0.156 0.000 0.747 112 L CB -0.483 41.487 42.059 -0.149 0.000 0.896 112 L HN 0.325 nan 8.230 nan 0.000 0.432 113 Q N -0.435 119.177 119.800 -0.312 0.000 2.096 113 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 113 Q C 2.304 178.123 176.000 -0.302 0.000 0.982 113 Q CA 1.578 57.221 55.803 -0.265 0.000 0.850 113 Q CB -0.449 28.152 28.738 -0.227 0.000 0.901 113 Q HN 0.633 nan 8.270 nan 0.000 0.422 114 G N 0.683 109.333 108.800 -0.251 0.000 2.402 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 114 G C 1.323 176.106 174.900 -0.195 0.000 1.162 114 G CA 0.469 45.398 45.100 -0.286 0.000 0.777 114 G HN 0.217 nan 8.290 nan 0.000 0.539 115 L N 1.200 122.315 121.223 -0.181 0.000 2.109 115 L HA 0.293 4.633 4.340 -0.000 0.000 0.207 115 L C 2.997 179.682 176.870 -0.307 0.000 1.086 115 L CA 1.754 56.441 54.840 -0.256 0.000 0.760 115 L CB -0.609 41.313 42.059 -0.228 0.000 0.910 115 L HN 0.227 nan 8.230 nan 0.000 0.437 116 A N -1.323 121.414 122.820 -0.139 0.000 1.930 116 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 116 A C 2.240 179.852 177.584 0.046 0.000 1.175 116 A CA 1.499 53.527 52.037 -0.015 0.000 0.627 116 A CB -1.014 17.989 19.000 0.006 0.000 0.815 116 A HN 0.470 nan 8.150 nan 0.000 0.443 117 F N 0.413 120.264 119.950 -0.166 0.000 2.102 117 F HA -0.262 4.265 4.527 0.000 0.000 0.298 117 F C 2.536 178.384 175.800 0.080 0.000 1.105 117 F CA 1.866 59.818 58.000 -0.080 0.000 1.239 117 F CB -0.499 38.258 39.000 -0.404 0.000 0.991 117 F HN 0.315 nan 8.300 nan 0.000 0.474 118 C N -0.077 119.328 119.300 0.175 0.000 2.413 118 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 118 C C 2.719 177.866 174.990 0.260 0.000 1.236 118 C CA 1.277 60.419 59.018 0.207 0.000 1.735 118 C CB -1.578 26.287 27.740 0.207 0.000 2.031 118 C HN 0.511 nan 8.230 nan 0.000 0.474 119 H N 0.286 119.493 119.070 0.229 0.000 2.423 119 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 119 H C 2.474 177.900 175.328 0.163 0.000 1.075 119 H CA 1.526 57.749 56.048 0.291 0.000 1.342 119 H CB -0.714 29.186 29.762 0.229 0.000 1.395 119 H HN 0.376 nan 8.280 nan 0.000 0.530 120 S N -0.033 115.760 115.700 0.155 0.000 2.474 120 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 120 S C 0.578 174.965 174.600 -0.355 0.000 0.997 120 S CA 0.708 58.858 58.200 -0.084 0.000 0.949 120 S CB -0.104 63.005 63.200 -0.151 0.000 0.766 120 S HN 0.568 nan 8.310 nan 0.000 0.517 121 H N 0.527 119.470 119.070 -0.212 0.000 2.472 121 H HA 0.298 4.854 4.556 -0.000 0.000 0.287 121 H C 0.293 175.498 175.328 -0.205 0.000 1.112 121 H CA -0.412 55.494 56.048 -0.237 0.000 1.021 121 H CB -0.034 29.545 29.762 -0.306 0.000 1.635 121 H HN 0.202 nan 8.280 nan 0.000 0.559 122 R N -1.378 118.966 120.500 -0.260 0.000 3.387 122 R HA -0.156 4.184 4.340 -0.000 0.000 0.254 122 R C -1.604 174.465 176.300 -0.386 0.000 1.006 122 R CA 0.466 56.087 56.100 -0.798 0.000 0.677 122 R CB -3.219 26.553 30.300 -0.879 0.000 1.063 122 R HN 0.141 nan 8.270 nan 0.000 0.453 123 V N 1.160 121.199 119.914 0.207 0.000 2.540 123 V HA 0.489 4.609 4.120 -0.000 0.000 0.302 123 V C 0.473 176.948 176.094 0.634 0.000 1.035 123 V CA -0.897 61.635 62.300 0.386 0.000 0.873 123 V CB 1.904 33.910 31.823 0.306 0.000 0.992 123 V HN 0.325 nan 8.190 nan 0.000 0.428 124 L N 4.038 125.584 121.223 0.538 0.000 2.295 124 L HA 0.480 4.820 4.340 -0.000 0.000 0.285 124 L C 1.283 178.333 176.870 0.300 0.000 1.035 124 L CA -0.604 54.483 54.840 0.412 0.000 0.806 124 L CB 1.280 43.500 42.059 0.268 0.000 1.214 124 L HN 0.763 nan 8.230 nan 0.000 0.426 125 H N 4.490 123.651 119.070 0.152 0.000 2.294 125 H HA 0.049 4.605 4.556 0.000 0.000 0.306 125 H C 0.660 175.963 175.328 -0.041 0.000 1.065 125 H CA 1.374 57.389 56.048 -0.055 0.000 1.343 125 H CB 0.564 30.204 29.762 -0.204 0.000 1.396 125 H HN 0.604 nan 8.280 nan 0.000 0.506 126 R N -0.187 120.457 120.500 0.240 0.000 3.919 126 R HA -0.170 4.170 4.340 -0.000 0.000 0.412 126 R C -0.728 175.649 176.300 0.129 0.000 1.102 126 R CA 1.014 57.197 56.100 0.138 0.000 1.082 126 R CB -1.721 28.631 30.300 0.087 0.000 1.671 126 R HN 0.360 nan 8.270 nan 0.000 0.540 127 D N 0.275 120.857 120.400 0.303 0.000 3.216 127 D HA 0.221 4.861 4.640 -0.000 0.000 0.348 127 D C -0.616 175.743 176.300 0.098 0.000 1.407 127 D CA -0.199 53.899 54.000 0.163 0.000 0.744 127 D CB 0.371 41.205 40.800 0.057 0.000 1.264 127 D HN 0.104 nan 8.370 nan 0.000 0.543 128 L N 2.003 123.192 121.223 -0.057 0.000 2.360 128 L HA 0.372 4.712 4.340 -0.000 0.000 0.276 128 L C 0.396 177.054 176.870 -0.353 0.000 1.121 128 L CA 0.321 54.985 54.840 -0.293 0.000 0.845 128 L CB 0.405 42.288 42.059 -0.293 0.000 1.143 128 L HN 0.142 nan 8.230 nan 0.000 0.452 129 K N 2.267 122.401 120.400 -0.442 0.000 2.660 129 K HA 0.353 4.673 4.320 -0.000 0.000 0.285 129 K C -2.853 173.506 176.600 -0.401 0.000 0.997 129 K CA -1.417 54.423 56.287 -0.745 0.000 0.861 129 K CB 1.249 33.299 32.500 -0.749 0.000 1.469 129 K HN -0.104 nan 8.250 nan 0.000 0.395 130 P HA -0.209 nan 4.420 nan 0.000 0.220 130 P C 0.657 177.885 177.300 -0.120 0.000 1.148 130 P CA 1.168 64.179 63.100 -0.150 0.000 0.803 130 P CB 0.117 31.793 31.700 -0.039 0.000 0.782 131 Q N -1.438 118.293 119.800 -0.115 0.000 2.436 131 Q HA -0.013 4.327 4.340 -0.000 0.000 0.209 131 Q C 0.574 176.506 176.000 -0.114 0.000 0.965 131 Q CA 0.990 56.737 55.803 -0.095 0.000 0.910 131 Q CB -0.821 27.872 28.738 -0.076 0.000 0.980 131 Q HN 0.306 nan 8.270 nan 0.000 0.491 132 N N 0.478 119.095 118.700 -0.139 0.000 2.214 132 N HA 0.259 4.999 4.740 -0.000 0.000 0.214 132 N C -0.670 174.746 175.510 -0.156 0.000 1.132 132 N CA 0.107 53.080 53.050 -0.128 0.000 0.856 132 N CB 0.727 39.156 38.487 -0.098 0.000 1.020 132 N HN 0.194 nan 8.380 nan 0.000 0.509 133 L N 1.168 122.286 121.223 -0.175 0.000 2.343 133 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 133 L C -0.447 176.296 176.870 -0.211 0.000 0.996 133 L CA -0.475 54.246 54.840 -0.199 0.000 0.831 133 L CB 1.833 43.758 42.059 -0.224 0.000 1.232 133 L HN -0.246 nan 8.230 nan 0.000 0.413 134 L N 4.324 125.424 121.223 -0.205 0.000 2.344 134 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 134 L C -0.347 176.369 176.870 -0.256 0.000 1.035 134 L CA -0.681 54.026 54.840 -0.222 0.000 0.807 134 L CB 2.262 44.199 42.059 -0.203 0.000 1.237 134 L HN 0.499 nan 8.230 nan 0.000 0.442 135 I N 1.450 121.856 120.570 -0.273 0.000 2.608 135 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 135 I C -0.747 175.263 176.117 -0.179 0.000 1.049 135 I CA -0.774 60.370 61.300 -0.260 0.000 1.063 135 I CB 2.202 39.989 38.000 -0.355 0.000 1.248 135 I HN 0.650 nan 8.210 nan 0.000 0.424 136 N N 0.971 119.616 118.700 -0.092 0.000 2.741 136 N HA 0.294 5.034 4.740 -0.000 0.000 0.310 136 N C 0.485 176.032 175.510 0.062 0.000 1.295 136 N CA -0.571 52.476 53.050 -0.005 0.000 0.893 136 N CB 0.318 38.796 38.487 -0.014 0.000 1.247 136 N HN 0.619 nan 8.380 nan 0.000 0.596 137 T N -3.688 110.923 114.554 0.096 0.000 3.085 137 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 137 T C 0.522 175.253 174.700 0.051 0.000 1.127 137 T CA 0.719 62.875 62.100 0.093 0.000 1.103 137 T CB -0.196 68.700 68.868 0.046 0.000 0.921 137 T HN 0.493 nan 8.240 nan 0.000 0.510 138 E N 0.813 121.035 120.200 0.037 0.000 2.463 138 E HA 0.270 4.620 4.350 -0.000 0.000 0.193 138 E C 1.495 178.114 176.600 0.031 0.000 1.041 138 E CA 0.362 56.779 56.400 0.028 0.000 0.879 138 E CB 0.237 29.948 29.700 0.020 0.000 0.997 138 E HN 0.700 nan 8.360 nan 0.000 0.478 139 G N 1.255 110.080 108.800 0.042 0.000 2.176 139 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 139 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 139 G C 0.527 175.502 174.900 0.125 0.000 0.979 139 G CA 0.184 45.326 45.100 0.071 0.000 0.641 139 G HN 0.476 nan 8.290 nan 0.000 0.530 140 A N -0.263 122.596 122.820 0.065 0.000 2.371 140 A HA 0.776 5.096 4.320 -0.000 0.000 0.257 140 A C 0.197 177.779 177.584 -0.004 0.000 1.089 140 A CA 0.345 52.408 52.037 0.042 0.000 0.794 140 A CB 0.748 19.744 19.000 -0.007 0.000 1.029 140 A HN 1.353 nan 8.150 nan 0.000 0.488 141 I N 0.628 121.168 120.570 -0.050 0.000 2.785 141 I HA 0.604 4.774 4.170 -0.000 0.000 0.302 141 I C -0.852 175.180 176.117 -0.142 0.000 1.069 141 I CA -0.731 60.436 61.300 -0.222 0.000 1.045 141 I CB 1.824 39.507 38.000 -0.529 0.000 1.236 141 I HN 0.719 nan 8.210 nan 0.000 0.429 142 K N 7.035 127.343 120.400 -0.152 0.000 2.523 142 K HA 0.486 4.806 4.320 -0.000 0.000 0.257 142 K C -1.581 174.977 176.600 -0.069 0.000 0.932 142 K CA -0.823 55.417 56.287 -0.079 0.000 0.812 142 K CB 2.439 34.908 32.500 -0.052 0.000 1.326 142 K HN 0.481 nan 8.250 nan 0.000 0.433 143 L N 1.889 123.112 121.223 -0.000 0.000 2.380 143 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 143 L C 0.176 177.149 176.870 0.171 0.000 1.138 143 L CA -0.223 54.621 54.840 0.007 0.000 0.832 143 L CB 0.823 42.906 42.059 0.039 0.000 1.124 143 L HN 0.775 nan 8.230 nan 0.000 0.454 144 A N 1.710 124.584 122.820 0.089 0.000 2.569 144 A HA 0.575 4.895 4.320 -0.000 0.000 0.290 144 A C -0.755 176.895 177.584 0.110 0.000 1.136 144 A CA -0.411 51.705 52.037 0.131 0.000 0.710 144 A CB 1.433 20.405 19.000 -0.046 0.000 1.303 144 A HN 0.743 nan 8.150 nan 0.000 0.413 145 D N -1.104 119.352 120.400 0.093 0.000 3.729 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.242 145 D C -0.842 175.418 176.300 -0.067 0.000 1.091 145 D CA 0.663 54.679 54.000 0.027 0.000 1.096 145 D CB -1.123 39.656 40.800 -0.035 0.000 0.901 145 D HN 0.443 nan 8.370 nan 0.000 0.416 146 F N 0.142 120.043 119.950 -0.082 0.000 2.701 146 F HA 0.348 4.875 4.527 -0.000 0.000 0.295 146 F C 2.191 177.918 175.800 -0.122 0.000 1.165 146 F CA 0.325 58.219 58.000 -0.178 0.000 1.399 146 F CB 0.620 39.589 39.000 -0.052 0.000 0.996 146 F HN 0.339 nan 8.300 nan 0.000 0.513 147 G N -0.591 108.220 108.800 0.018 0.000 2.813 147 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.209 147 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.209 147 G C 1.330 176.223 174.900 -0.010 0.000 1.150 147 G CA 0.306 45.421 45.100 0.026 0.000 0.785 147 G HN 0.201 nan 8.290 nan 0.000 0.535 148 L N 0.510 121.686 121.223 -0.078 0.000 2.693 148 L HA 0.450 4.790 4.340 -0.000 0.000 0.235 148 L C 1.578 178.414 176.870 -0.056 0.000 1.127 148 L CA -0.323 54.483 54.840 -0.056 0.000 0.914 148 L CB -0.542 41.479 42.059 -0.062 0.000 1.193 148 L HN 0.193 nan 8.230 nan 0.000 0.502 149 A N 1.313 124.087 122.820 -0.076 0.000 2.327 149 A HA 0.499 4.819 4.320 -0.000 0.000 0.255 149 A C 0.471 178.083 177.584 0.047 0.000 1.099 149 A CA -0.098 51.935 52.037 -0.007 0.000 0.801 149 A CB 0.389 19.442 19.000 0.089 0.000 1.062 149 A HN 0.460 nan 8.150 nan 0.000 0.496 150 R N -0.712 119.833 120.500 0.075 0.000 2.680 150 R HA 0.638 4.978 4.340 -0.000 0.000 0.269 150 R C -0.822 175.510 176.300 0.053 0.000 1.026 150 R CA 0.005 56.116 56.100 0.019 0.000 0.889 150 R CB 1.166 31.414 30.300 -0.086 0.000 1.241 150 R HN 1.130 nan 8.270 nan 0.000 0.463 151 A N 3.384 126.203 122.820 -0.002 0.000 2.451 151 A HA 0.458 4.778 4.320 -0.000 0.000 0.266 151 A C -0.341 177.224 177.584 -0.032 0.000 1.119 151 A CA -0.481 51.545 52.037 -0.018 0.000 0.786 151 A CB -0.537 18.435 19.000 -0.047 0.000 1.061 151 A HN 0.577 nan 8.150 nan 0.000 0.503 152 F N 1.777 121.689 119.950 -0.065 0.000 2.411 152 F HA 0.842 5.369 4.527 -0.000 0.000 0.324 152 F C 0.559 176.394 175.800 0.059 0.000 1.086 152 F CA -0.809 57.167 58.000 -0.040 0.000 1.028 152 F CB 0.783 39.817 39.000 0.056 0.000 1.284 152 F HN 0.596 nan 8.300 nan 0.000 0.501 153 G N -0.194 108.838 108.800 0.386 0.000 2.489 153 G HA2 0.578 4.538 3.960 -0.000 0.000 0.327 153 G HA3 0.578 4.538 3.960 -0.000 0.000 0.327 153 G C -1.909 173.140 174.900 0.249 0.000 1.189 153 G CA -1.049 44.168 45.100 0.195 0.000 0.962 153 G HN 0.680 nan 8.290 nan 0.000 0.486 154 V N 2.965 122.944 119.914 0.109 0.000 2.326 154 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 154 V C -1.342 174.768 176.094 0.025 0.000 1.015 154 V CA -1.023 61.329 62.300 0.087 0.000 0.823 154 V CB 0.675 32.530 31.823 0.055 0.000 1.009 154 V HN 0.799 nan 8.190 nan 0.000 0.436 155 P HA 0.469 nan 4.420 nan 0.000 0.276 155 P C -0.231 177.046 177.300 -0.038 0.000 1.261 155 P CA -0.363 62.716 63.100 -0.036 0.000 0.800 155 P CB 1.152 32.773 31.700 -0.131 0.000 1.066 156 V N -1.161 118.706 119.914 -0.079 0.000 2.963 156 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 156 V C 0.766 176.694 176.094 -0.276 0.000 1.077 156 V CA -0.415 61.839 62.300 -0.076 0.000 1.124 156 V CB -0.231 31.507 31.823 -0.141 0.000 0.987 156 V HN 0.477 nan 8.190 nan 0.000 0.487 157 R N 1.668 121.976 120.500 -0.320 0.000 2.524 157 R HA 0.446 4.786 4.340 -0.000 0.000 0.236 157 R C 0.059 176.028 176.300 -0.552 0.000 1.240 157 R CA -0.617 55.326 56.100 -0.263 0.000 1.111 157 R CB 0.220 30.460 30.300 -0.101 0.000 1.436 157 R HN 0.795 nan 8.270 nan 0.000 0.573 158 T N 1.631 116.031 114.554 -0.256 0.000 2.779 158 T HA 0.225 4.575 4.350 -0.000 0.000 0.296 158 T C -0.793 173.708 174.700 -0.331 0.000 0.938 158 T CA 0.309 62.219 62.100 -0.317 0.000 1.119 158 T CB -0.059 68.705 68.868 -0.173 0.000 0.891 158 T HN 0.175 nan 8.240 nan 0.000 0.526 162 E N 2.470 122.637 120.200 -0.054 0.000 1.852 162 E HA 0.390 4.740 4.350 -0.000 0.000 0.276 162 E C -0.677 175.855 176.600 -0.112 0.000 1.163 162 E CA 0.036 56.367 56.400 -0.116 0.000 1.117 162 E CB 1.352 31.076 29.700 0.040 0.000 1.124 162 E HN 0.175 nan 8.360 nan 0.000 0.458 163 V N 1.851 121.638 119.914 -0.213 0.000 2.888 163 V HA 0.552 4.672 4.120 -0.000 0.000 0.309 163 V C -1.137 174.876 176.094 -0.134 0.000 1.114 163 V CA -0.865 61.353 62.300 -0.135 0.000 0.940 163 V CB 1.865 33.621 31.823 -0.111 0.000 1.021 163 V HN 0.300 nan 8.190 nan 0.000 0.426 164 V N 3.741 123.624 119.914 -0.051 0.000 3.345 164 V HA -0.152 3.968 4.120 -0.000 0.000 0.481 164 V C 0.187 176.302 176.094 0.034 0.000 0.682 164 V CA 0.512 62.819 62.300 0.011 0.000 2.024 164 V CB -1.329 30.505 31.823 0.019 0.000 2.475 164 V HN 1.141 nan 8.190 nan 0.000 0.501 165 T N 6.518 121.119 114.554 0.079 0.000 2.822 165 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 165 T C 1.180 175.946 174.700 0.110 0.000 0.991 165 T CA 0.570 62.712 62.100 0.070 0.000 1.176 165 T CB 0.652 69.588 68.868 0.112 0.000 0.951 165 T HN 0.962 nan 8.240 nan 0.000 0.526 166 L N 4.174 125.408 121.223 0.020 0.000 2.058 166 L HA -0.197 4.143 4.340 -0.000 0.000 0.226 166 L C 1.817 178.801 176.870 0.191 0.000 1.089 166 L CA 2.162 57.044 54.840 0.070 0.000 0.799 166 L CB -0.709 41.383 42.059 0.055 0.000 0.900 166 L HN 0.783 nan 8.230 nan 0.000 0.442 167 W N -1.504 119.735 121.300 -0.102 0.000 2.468 167 W HA -0.132 4.528 4.660 -0.000 0.000 0.262 167 W C 1.708 178.004 176.519 -0.371 0.000 1.241 167 W CA 0.737 57.900 57.345 -0.303 0.000 1.232 167 W CB -0.921 28.175 29.460 -0.607 0.000 1.124 167 W HN 0.340 nan 8.180 nan 0.000 0.597 168 Y N -1.392 119.142 120.300 0.391 0.000 2.527 168 Y HA 0.263 4.813 4.550 -0.000 0.000 0.247 168 Y C 1.220 177.350 175.900 0.384 0.000 1.138 168 Y CA -0.991 57.332 58.100 0.371 0.000 1.228 168 Y CB -0.322 38.276 38.460 0.229 0.000 1.252 168 Y HN -0.342 nan 8.280 nan 0.000 0.531 169 R N 1.798 122.489 120.500 0.318 0.000 2.438 169 R HA 0.581 4.921 4.340 -0.000 0.000 0.287 169 R C 0.053 176.283 176.300 -0.118 0.000 1.077 169 R CA -0.091 56.074 56.100 0.108 0.000 1.034 169 R CB 0.521 30.831 30.300 0.016 0.000 0.993 169 R HN 0.184 nan 8.270 nan 0.000 0.459 170 A N 5.815 128.416 122.820 -0.364 0.000 2.322 170 A HA 0.324 4.644 4.320 -0.000 0.000 0.269 170 A C -1.747 175.474 177.584 -0.606 0.000 1.094 170 A CA -1.587 49.898 52.037 -0.920 0.000 0.807 170 A CB 0.402 19.124 19.000 -0.464 0.000 1.047 170 A HN 0.719 nan 8.150 nan 0.000 0.487 171 P HA -0.189 nan 4.420 nan 0.000 0.218 171 P C 1.110 178.508 177.300 0.163 0.000 1.149 171 P CA 1.547 64.562 63.100 -0.140 0.000 0.817 171 P CB 0.053 31.828 31.700 0.125 0.000 0.785 172 E N 0.199 120.520 120.200 0.202 0.000 2.268 172 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 172 E C 1.917 178.633 176.600 0.193 0.000 0.995 172 E CA 0.957 57.572 56.400 0.358 0.000 0.836 172 E CB -0.965 28.970 29.700 0.391 0.000 0.763 172 E HN 0.312 nan 8.360 nan 0.000 0.491 173 I N 0.744 121.343 120.570 0.048 0.000 2.494 173 I HA -0.138 4.032 4.170 -0.000 0.000 0.250 173 I C 2.567 178.760 176.117 0.127 0.000 1.112 173 I CA 0.343 61.658 61.300 0.025 0.000 1.438 173 I CB -0.172 37.700 38.000 -0.214 0.000 1.111 173 I HN -0.027 nan 8.210 nan 0.000 0.431 174 L N 0.478 121.732 121.223 0.053 0.000 2.081 174 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 174 L C 2.077 179.032 176.870 0.141 0.000 1.080 174 L CA 1.465 56.353 54.840 0.080 0.000 0.754 174 L CB -0.415 41.636 42.059 -0.014 0.000 0.893 174 L HN 0.282 nan 8.230 nan 0.000 0.433 175 L N -0.413 120.905 121.223 0.160 0.000 2.612 175 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 175 L C 1.306 178.242 176.870 0.109 0.000 1.140 175 L CA 0.324 55.258 54.840 0.157 0.000 0.896 175 L CB -0.458 41.696 42.059 0.158 0.000 1.065 175 L HN 0.442 nan 8.230 nan 0.000 0.447 176 G N -0.097 108.785 108.800 0.137 0.000 2.198 176 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 176 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 176 G C 0.416 175.358 174.900 0.071 0.000 1.025 176 G CA 0.173 45.314 45.100 0.069 0.000 0.769 176 G HN 0.401 nan 8.290 nan 0.000 0.507 177 C N -0.124 119.252 119.300 0.127 0.000 2.597 177 C HA 0.303 4.763 4.460 -0.000 0.000 0.412 177 C C 2.422 177.442 174.990 0.050 0.000 1.348 177 C CA 0.998 60.075 59.018 0.098 0.000 1.769 177 C CB 0.452 28.304 27.740 0.188 0.000 2.641 177 C HN 0.689 nan 8.230 nan 0.000 0.612 178 K N 2.223 122.559 120.400 -0.107 0.000 2.097 178 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 178 K C -0.466 175.894 176.600 -0.400 0.000 1.049 178 K CA 1.586 57.653 56.287 -0.365 0.000 0.933 178 K CB -0.007 32.093 32.500 -0.667 0.000 0.717 178 K HN 0.769 nan 8.250 nan 0.000 0.442 179 Y N -0.482 119.815 120.300 -0.005 0.000 2.425 179 Y HA 0.309 4.859 4.550 -0.000 0.000 0.344 179 Y C -0.648 175.277 175.900 0.041 0.000 0.969 179 Y CA -1.430 56.613 58.100 -0.096 0.000 1.052 179 Y CB 1.531 39.934 38.460 -0.095 0.000 1.215 179 Y HN 0.021 nan 8.280 nan 0.000 0.451 180 Y N -1.003 119.394 120.300 0.161 0.000 2.588 180 Y HA 0.883 5.433 4.550 0.000 0.000 0.343 180 Y C -0.570 175.360 175.900 0.050 0.000 1.065 180 Y CA -1.207 56.959 58.100 0.109 0.000 1.038 180 Y CB 1.834 40.358 38.460 0.108 0.000 1.297 180 Y HN 0.570 nan 8.280 nan 0.000 0.467 181 S N -0.672 115.160 115.700 0.219 0.000 3.629 181 S HA 0.264 4.734 4.470 -0.000 0.000 0.319 181 S C 0.978 175.501 174.600 -0.127 0.000 1.149 181 S CA 0.050 58.209 58.200 -0.068 0.000 1.099 181 S CB 0.393 63.467 63.200 -0.210 0.000 1.433 181 S HN 1.106 nan 8.310 nan 0.000 0.736 182 T N 0.946 115.258 114.554 -0.403 0.000 2.803 182 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 182 T C 1.820 176.399 174.700 -0.203 0.000 1.052 182 T CA 1.683 63.443 62.100 -0.567 0.000 1.136 182 T CB -1.028 67.307 68.868 -0.889 0.000 0.864 182 T HN 0.764 nan 8.240 nan 0.000 0.467 183 A N 1.879 124.659 122.820 -0.066 0.000 2.032 183 A HA -0.011 4.309 4.320 -0.000 0.000 0.221 183 A C 2.719 180.386 177.584 0.139 0.000 1.165 183 A CA 1.983 54.056 52.037 0.060 0.000 0.645 183 A CB -1.200 17.838 19.000 0.065 0.000 0.807 183 A HN 0.893 nan 8.150 nan 0.000 0.453 184 V N -2.177 117.805 119.914 0.114 0.000 2.515 184 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 184 V C 1.730 177.941 176.094 0.195 0.000 1.058 184 V CA 2.273 64.647 62.300 0.124 0.000 1.064 184 V CB -0.802 31.018 31.823 -0.004 0.000 0.675 184 V HN 0.392 nan 8.190 nan 0.000 0.461 185 D N 0.800 121.320 120.400 0.199 0.000 2.117 185 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 185 D C 2.273 178.707 176.300 0.223 0.000 0.982 185 D CA 1.518 55.654 54.000 0.228 0.000 0.828 185 D CB -0.164 40.834 40.800 0.329 0.000 0.967 185 D HN 0.399 nan 8.370 nan 0.000 0.464 186 I N 0.685 121.400 120.570 0.241 0.000 2.208 186 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 186 I C 2.399 178.647 176.117 0.219 0.000 1.097 186 I CA 0.829 62.250 61.300 0.201 0.000 1.363 186 I CB -1.102 37.007 38.000 0.182 0.000 1.051 186 I HN 0.297 nan 8.210 nan 0.000 0.413 187 W N 2.123 123.482 121.300 0.098 0.000 2.318 187 W HA -0.271 4.390 4.660 0.000 0.000 0.313 187 W C 2.600 179.212 176.519 0.156 0.000 1.221 187 W CA 2.126 59.540 57.345 0.115 0.000 1.266 187 W CB -0.378 29.142 29.460 0.101 0.000 1.150 187 W HN 0.128 nan 8.180 nan 0.000 0.496 188 S N 1.185 117.113 115.700 0.379 0.000 2.356 188 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 188 S C 1.996 176.687 174.600 0.152 0.000 1.032 188 S CA 1.466 59.850 58.200 0.307 0.000 1.005 188 S CB -0.838 62.499 63.200 0.228 0.000 0.867 188 S HN 0.250 nan 8.310 nan 0.000 0.449 189 L N 0.938 122.216 121.223 0.092 0.000 2.083 189 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 189 L C 2.688 179.608 176.870 0.083 0.000 1.083 189 L CA 1.414 56.287 54.840 0.054 0.000 0.752 189 L CB -1.192 40.891 42.059 0.040 0.000 0.899 189 L HN 0.459 nan 8.230 nan 0.000 0.433 190 G N -0.988 107.837 108.800 0.041 0.000 2.421 190 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 190 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 190 G C 1.657 176.521 174.900 -0.060 0.000 1.171 190 G CA 0.838 45.944 45.100 0.010 0.000 0.775 190 G HN 0.404 nan 8.290 nan 0.000 0.543 191 C N 0.379 119.600 119.300 -0.132 0.000 2.401 191 C HA -0.074 4.386 4.460 -0.000 0.000 0.276 191 C C 2.837 177.879 174.990 0.086 0.000 1.233 191 C CA 0.749 59.727 59.018 -0.067 0.000 1.753 191 C CB -1.003 26.815 27.740 0.130 0.000 2.029 191 C HN 0.479 nan 8.230 nan 0.000 0.478 192 I N -0.310 120.357 120.570 0.162 0.000 2.439 192 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 192 I C 2.343 178.571 176.117 0.185 0.000 1.139 192 I CA 1.069 62.462 61.300 0.154 0.000 1.438 192 I CB -0.496 37.542 38.000 0.063 0.000 1.085 192 I HN 0.243 nan 8.210 nan 0.000 0.427 193 F N 2.208 122.154 119.950 -0.008 0.000 2.095 193 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 193 F C 2.424 178.195 175.800 -0.048 0.000 1.104 193 F CA 1.511 59.504 58.000 -0.012 0.000 1.232 193 F CB -0.863 38.103 39.000 -0.057 0.000 0.987 193 F HN 0.046 nan 8.300 nan 0.000 0.475 194 A N -0.359 122.377 122.820 -0.140 0.000 1.969 194 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 194 A C 2.261 179.728 177.584 -0.196 0.000 1.169 194 A CA 1.495 53.324 52.037 -0.346 0.000 0.635 194 A CB -0.900 17.860 19.000 -0.399 0.000 0.810 194 A HN 0.564 nan 8.150 nan 0.000 0.445 195 E N -0.428 119.729 120.200 -0.071 0.000 2.047 195 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 195 E C 1.986 178.604 176.600 0.030 0.000 0.987 195 E CA 1.216 57.609 56.400 -0.012 0.000 0.799 195 E CB -0.201 29.551 29.700 0.087 0.000 0.752 195 E HN 0.628 nan 8.360 nan 0.000 0.449 196 M N 0.087 119.747 119.600 0.101 0.000 2.346 196 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 196 M C 1.973 178.326 176.300 0.088 0.000 1.064 196 M CA 0.768 56.156 55.300 0.147 0.000 1.083 196 M CB 0.106 32.862 32.600 0.261 0.000 1.399 196 M HN 0.103 nan 8.290 nan 0.000 0.435 197 V N -0.352 119.569 119.914 0.012 0.000 2.326 197 V HA -0.164 3.956 4.120 -0.000 0.000 0.237 197 V C 2.541 178.596 176.094 -0.064 0.000 1.044 197 V CA 2.209 64.486 62.300 -0.039 0.000 1.035 197 V CB -1.054 30.676 31.823 -0.155 0.000 0.675 197 V HN 0.532 nan 8.190 nan 0.000 0.470 198 T N -2.015 112.473 114.554 -0.110 0.000 2.962 198 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 198 T C 1.414 176.066 174.700 -0.078 0.000 1.088 198 T CA 1.176 63.210 62.100 -0.111 0.000 1.127 198 T CB -0.281 68.492 68.868 -0.158 0.000 0.883 198 T HN 0.381 nan 8.240 nan 0.000 0.493 199 R N 0.566 121.034 120.500 -0.053 0.000 3.936 199 R HA -0.166 4.174 4.340 -0.000 0.000 0.366 199 R C -0.522 175.756 176.300 -0.037 0.000 1.158 199 R CA 1.178 57.261 56.100 -0.028 0.000 0.969 199 R CB -1.428 28.852 30.300 -0.033 0.000 1.504 199 R HN 0.838 nan 8.270 nan 0.000 0.538 200 R N -1.231 119.227 120.500 -0.071 0.000 2.740 200 R HA 0.757 5.097 4.340 -0.000 0.000 0.273 200 R C -0.626 175.591 176.300 -0.138 0.000 0.998 200 R CA -0.500 55.547 56.100 -0.089 0.000 0.900 200 R CB 1.243 31.473 30.300 -0.117 0.000 1.223 200 R HN 0.094 nan 8.270 nan 0.000 0.466 201 A N 1.819 124.545 122.820 -0.157 0.000 2.587 201 A HA 0.015 4.335 4.320 -0.000 0.000 0.233 201 A C 0.727 178.077 177.584 -0.389 0.000 1.049 201 A CA -0.229 51.653 52.037 -0.259 0.000 0.754 201 A CB 0.098 18.788 19.000 -0.517 0.000 0.977 201 A HN 0.808 nan 8.150 nan 0.000 0.509 202 L N 1.539 122.482 121.223 -0.466 0.000 2.127 202 L HA 0.268 4.607 4.340 -0.000 0.000 0.203 202 L C 0.072 176.500 176.870 -0.737 0.000 1.080 202 L CA 1.626 56.039 54.840 -0.711 0.000 0.768 202 L CB -0.051 41.414 42.059 -0.990 0.000 0.924 202 L HN 0.592 nan 8.230 nan 0.000 0.444 203 F N 1.274 121.012 119.950 -0.353 0.000 2.550 203 F HA 0.416 4.943 4.527 0.000 0.000 0.348 203 F C -2.181 173.262 175.800 -0.594 0.000 1.219 203 F CA -3.023 54.772 58.000 -0.342 0.000 1.203 203 F CB 0.202 39.109 39.000 -0.155 0.000 1.436 203 F HN -0.010 nan 8.300 nan 0.000 0.541 204 P HA 0.166 nan 4.420 nan 0.000 0.237 204 P C 0.574 177.525 177.300 -0.580 0.000 1.788 204 P CA 0.318 62.570 63.100 -1.414 0.000 1.061 204 P CB 0.424 31.343 31.700 -1.302 0.000 1.967 205 G N 1.149 109.827 108.800 -0.202 0.000 2.476 205 G HA2 0.196 4.156 3.960 -0.000 0.000 0.286 205 G HA3 0.196 4.156 3.960 -0.000 0.000 0.286 205 G C 0.221 175.244 174.900 0.205 0.000 1.177 205 G CA -0.370 44.740 45.100 0.017 0.000 0.870 205 G HN 0.141 nan 8.290 nan 0.000 0.528 206 D N -1.174 119.291 120.400 0.107 0.000 2.449 206 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 206 D C 1.176 177.509 176.300 0.055 0.000 1.094 206 D CA 0.555 54.624 54.000 0.116 0.000 0.846 206 D CB 0.806 41.653 40.800 0.078 0.000 1.003 206 D HN 0.446 nan 8.370 nan 0.000 0.504 207 S N -1.131 114.579 115.700 0.016 0.000 2.720 207 S HA 0.354 4.824 4.470 -0.000 0.000 0.287 207 S C 0.832 175.405 174.600 -0.044 0.000 1.168 207 S CA -0.719 57.471 58.200 -0.015 0.000 0.832 207 S CB 2.346 65.522 63.200 -0.040 0.000 1.166 207 S HN -0.204 nan 8.310 nan 0.000 0.493 208 E N 0.164 120.332 120.200 -0.053 0.000 2.031 208 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 208 E C 1.730 178.225 176.600 -0.176 0.000 0.994 208 E CA 1.380 57.736 56.400 -0.073 0.000 0.800 208 E CB -0.224 29.460 29.700 -0.027 0.000 0.752 208 E HN 0.605 nan 8.360 nan 0.000 0.447 209 I N 1.047 121.473 120.570 -0.239 0.000 2.315 209 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 209 I C 2.008 177.744 176.117 -0.635 0.000 1.117 209 I CA 1.249 62.253 61.300 -0.493 0.000 1.404 209 I CB 0.058 37.757 38.000 -0.501 0.000 1.071 209 I HN 0.043 nan 8.210 nan 0.000 0.419 210 D N 0.308 120.499 120.400 -0.349 0.000 2.097 210 D HA -0.296 4.344 4.640 -0.000 0.000 0.195 210 D C 2.117 178.296 176.300 -0.201 0.000 0.989 210 D CA 1.424 55.291 54.000 -0.221 0.000 0.827 210 D CB -0.013 40.727 40.800 -0.101 0.000 0.966 210 D HN 0.275 nan 8.370 nan 0.000 0.456 211 Q N 0.047 119.739 119.800 -0.180 0.000 2.030 211 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 211 Q C 2.328 178.138 176.000 -0.317 0.000 0.986 211 Q CA 1.387 57.088 55.803 -0.169 0.000 0.843 211 Q CB -0.592 28.098 28.738 -0.080 0.000 0.904 211 Q HN 0.410 nan 8.270 nan 0.000 0.420 212 L N -0.709 120.272 121.223 -0.403 0.000 1.990 212 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 212 L C 2.236 178.600 176.870 -0.845 0.000 1.072 212 L CA 1.348 55.784 54.840 -0.674 0.000 0.755 212 L CB -0.590 41.046 42.059 -0.705 0.000 0.889 212 L HN 0.277 nan 8.230 nan 0.000 0.432 213 F N 0.230 119.756 119.950 -0.706 0.000 2.161 213 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 213 F C 2.717 178.164 175.800 -0.589 0.000 1.089 213 F CA 1.168 58.847 58.000 -0.536 0.000 1.282 213 F CB -0.970 37.917 39.000 -0.189 0.000 1.010 213 F HN 0.050 nan 8.300 nan 0.000 0.485 214 R N -0.033 120.300 120.500 -0.278 0.000 2.092 214 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 214 R C 2.298 178.396 176.300 -0.336 0.000 1.119 214 R CA 1.293 57.231 56.100 -0.269 0.000 0.970 214 R CB -0.451 29.760 30.300 -0.148 0.000 0.864 214 R HN 0.266 nan 8.270 nan 0.000 0.440 215 I N 0.117 120.343 120.570 -0.573 0.000 2.179 215 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 215 I C 1.807 177.921 176.117 -0.004 0.000 1.088 215 I CA 1.159 62.063 61.300 -0.659 0.000 1.357 215 I CB -0.283 37.384 38.000 -0.555 0.000 1.051 215 I HN 0.035 nan 8.210 nan 0.000 0.409 216 F N 1.310 121.227 119.950 -0.055 0.000 2.126 216 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 216 F C 2.618 178.374 175.800 -0.074 0.000 1.096 216 F CA 1.249 59.293 58.000 0.074 0.000 1.255 216 F CB -1.193 37.919 39.000 0.186 0.000 0.997 216 F HN 0.040 nan 8.300 nan 0.000 0.479 217 R N -0.894 119.427 120.500 -0.297 0.000 2.235 217 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 217 R C 1.877 178.086 176.300 -0.152 0.000 1.059 217 R CA 1.376 57.164 56.100 -0.520 0.000 0.997 217 R CB -0.495 29.288 30.300 -0.860 0.000 0.884 217 R HN 0.231 nan 8.270 nan 0.000 0.462 218 T N 0.436 114.981 114.554 -0.015 0.000 2.983 218 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 218 T C 1.591 176.345 174.700 0.092 0.000 1.037 218 T CA 0.573 62.701 62.100 0.046 0.000 1.142 218 T CB 0.288 69.274 68.868 0.198 0.000 0.876 218 T HN 0.093 nan 8.240 nan 0.000 0.455 219 L N 0.144 121.488 121.223 0.202 0.000 2.664 219 L HA 0.422 4.762 4.340 -0.000 0.000 0.233 219 L C 0.973 178.064 176.870 0.367 0.000 1.113 219 L CA -0.256 54.738 54.840 0.257 0.000 0.896 219 L CB 0.218 42.379 42.059 0.169 0.000 1.163 219 L HN 0.410 nan 8.230 nan 0.000 0.497 220 G N 0.358 109.369 108.800 0.351 0.000 2.712 220 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 220 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 220 G C -0.331 174.719 174.900 0.249 0.000 1.181 220 G CA -0.929 44.354 45.100 0.305 0.000 0.762 220 G HN -0.115 nan 8.290 nan 0.000 0.641 221 T N 4.889 119.494 114.554 0.084 0.000 2.817 221 T HA 0.464 4.814 4.350 -0.000 0.000 0.295 221 T C -1.315 173.176 174.700 -0.349 0.000 0.958 221 T CA 0.166 62.043 62.100 -0.373 0.000 1.157 221 T CB 0.970 69.691 68.868 -0.245 0.000 0.898 221 T HN 0.613 nan 8.240 nan 0.000 0.536 222 P HA 0.295 nan 4.420 nan 0.000 0.275 222 P C -0.890 176.285 177.300 -0.209 0.000 1.228 222 P CA -0.429 62.424 63.100 -0.411 0.000 0.786 222 P CB 0.852 32.164 31.700 -0.647 0.000 0.927 223 D N -0.084 120.252 120.400 -0.106 0.000 2.714 223 D HA 0.183 4.823 4.640 -0.000 0.000 0.278 223 D C 0.798 177.050 176.300 -0.079 0.000 1.102 223 D CA -0.629 53.314 54.000 -0.096 0.000 1.108 223 D CB 0.239 41.010 40.800 -0.049 0.000 1.444 223 D HN 0.108 nan 8.370 nan 0.000 0.568 224 E N -0.518 119.627 120.200 -0.092 0.000 2.268 224 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 224 E C 1.936 178.539 176.600 0.006 0.000 0.995 224 E CA 0.487 56.845 56.400 -0.071 0.000 0.836 224 E CB -0.056 29.594 29.700 -0.082 0.000 0.763 224 E HN 0.359 nan 8.360 nan 0.000 0.491 225 V N 0.503 120.427 119.914 0.016 0.000 2.283 225 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 225 V C 2.393 178.539 176.094 0.086 0.000 1.039 225 V CA 1.436 63.763 62.300 0.045 0.000 1.016 225 V CB -0.503 31.341 31.823 0.036 0.000 0.650 225 V HN 0.122 nan 8.190 nan 0.000 0.449 226 V N -1.660 118.313 119.914 0.098 0.000 2.719 226 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 226 V C 0.384 176.615 176.094 0.229 0.000 1.065 226 V CA 0.997 63.378 62.300 0.135 0.000 1.086 226 V CB 0.347 32.250 31.823 0.133 0.000 0.700 226 V HN 0.726 nan 8.190 nan 0.000 0.467 227 W N 2.158 123.449 121.300 -0.015 0.000 2.409 227 W HA 0.480 5.140 4.660 0.000 0.000 0.285 227 W C -3.239 173.262 176.519 -0.029 0.000 1.030 227 W CA -3.160 54.184 57.345 -0.002 0.000 1.330 227 W CB 0.776 30.214 29.460 -0.037 0.000 1.236 227 W HN 0.103 nan 8.180 nan 0.000 0.341 228 P HA 0.323 nan 4.420 nan 0.000 0.271 228 P C 0.845 178.145 177.300 0.000 0.000 1.220 228 P CA 1.983 65.137 63.100 0.090 0.000 0.768 228 P CB 1.118 32.885 31.700 0.111 0.000 0.848 229 G N 1.818 110.536 108.800 -0.137 0.000 2.254 229 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.225 229 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.225 229 G C 1.019 175.652 174.900 -0.446 0.000 1.003 229 G CA 0.274 45.239 45.100 -0.224 0.000 0.622 229 G HN 0.426 nan 8.290 nan 0.000 0.507 230 V N -0.165 119.338 119.914 -0.685 0.000 2.277 230 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 230 V C 2.878 178.461 176.094 -0.853 0.000 1.067 230 V CA 3.496 65.242 62.300 -0.923 0.000 1.047 230 V CB -1.989 29.322 31.823 -0.853 0.000 0.649 230 V HN 1.309 nan 8.190 nan 0.000 0.447 231 T N -3.558 110.475 114.554 -0.869 0.000 3.160 231 T HA 0.066 4.416 4.350 -0.000 0.000 0.257 231 T C 1.580 175.985 174.700 -0.491 0.000 1.147 231 T CA 1.142 62.574 62.100 -1.114 0.000 1.064 231 T CB -0.078 68.381 68.868 -0.683 0.000 0.949 231 T HN 0.470 nan 8.240 nan 0.000 0.526 232 S N 0.427 115.914 115.700 -0.354 0.000 2.539 232 S HA 0.435 4.905 4.470 -0.000 0.000 0.221 232 S C 0.590 175.104 174.600 -0.145 0.000 0.987 232 S CA -0.466 57.622 58.200 -0.188 0.000 0.929 232 S CB -0.210 62.899 63.200 -0.152 0.000 0.832 232 S HN 0.518 nan 8.310 nan 0.000 0.492 233 M N 1.846 121.338 119.600 -0.179 0.000 2.240 233 M HA 0.177 4.657 4.480 -0.000 0.000 0.333 233 M C -1.653 174.632 176.300 -0.025 0.000 1.110 233 M CA -1.748 53.487 55.300 -0.107 0.000 1.173 233 M CB -0.060 32.450 32.600 -0.150 0.000 1.458 233 M HN -0.155 nan 8.290 nan 0.000 0.458 234 P HA -0.176 nan 4.420 nan 0.000 0.216 234 P C 0.123 177.416 177.300 -0.011 0.000 1.153 234 P CA 1.440 64.522 63.100 -0.029 0.000 0.858 234 P CB 0.164 31.835 31.700 -0.048 0.000 0.789 235 D N -3.125 117.290 120.400 0.025 0.000 2.424 235 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 235 D C -0.030 176.324 176.300 0.090 0.000 1.150 235 D CA -0.305 53.719 54.000 0.040 0.000 0.831 235 D CB -0.290 40.541 40.800 0.053 0.000 0.981 235 D HN 0.217 nan 8.370 nan 0.000 0.500 236 Y N 2.068 122.344 120.300 -0.041 0.000 2.359 236 Y HA 0.173 4.723 4.550 -0.000 0.000 0.330 236 Y C -0.102 175.569 175.900 -0.382 0.000 1.143 236 Y CA 0.001 58.039 58.100 -0.103 0.000 1.318 236 Y CB 0.527 38.934 38.460 -0.087 0.000 1.234 236 Y HN -0.353 nan 8.280 nan 0.000 0.522 237 K N 7.832 127.260 120.400 -1.621 0.000 2.376 237 K HA 0.281 4.601 4.320 -0.000 0.000 0.257 237 K C -2.304 173.542 176.600 -1.257 0.000 0.939 237 K CA -1.884 53.688 56.287 -1.192 0.000 0.809 237 K CB 2.000 33.887 32.500 -1.022 0.000 1.121 237 K HN 0.368 nan 8.250 nan 0.000 0.425 238 P HA -0.157 nan 4.420 nan 0.000 0.226 238 P C 0.900 178.063 177.300 -0.229 0.000 1.153 238 P CA 0.927 63.874 63.100 -0.256 0.000 0.777 238 P CB 0.236 31.892 31.700 -0.074 0.000 0.794 239 S N -1.711 113.825 115.700 -0.273 0.000 2.481 239 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 239 S C 0.726 175.296 174.600 -0.050 0.000 0.996 239 S CA -0.149 57.965 58.200 -0.143 0.000 0.942 239 S CB -1.482 61.657 63.200 -0.102 0.000 0.768 239 S HN 0.040 nan 8.310 nan 0.000 0.520 240 F N 3.395 123.256 119.950 -0.148 0.000 2.604 240 F HA 0.119 4.646 4.527 0.000 0.000 0.393 240 F C -1.807 173.821 175.800 -0.286 0.000 1.043 240 F CA -1.972 55.967 58.000 -0.102 0.000 1.227 240 F CB -0.227 38.761 39.000 -0.021 0.000 1.016 240 F HN 0.099 nan 8.300 nan 0.000 0.556 241 P HA -0.056 nan 4.420 nan 0.000 0.264 241 P C -1.184 175.744 177.300 -0.620 0.000 1.179 241 P CA 0.213 62.852 63.100 -0.768 0.000 0.763 241 P CB 0.414 31.110 31.700 -1.674 0.000 0.806 242 K N 2.816 122.917 120.400 -0.498 0.000 2.300 242 K HA 0.220 4.540 4.320 -0.000 0.000 0.264 242 K C -0.478 175.997 176.600 -0.209 0.000 1.083 242 K CA -0.283 55.851 56.287 -0.254 0.000 0.958 242 K CB 0.653 33.066 32.500 -0.144 0.000 1.318 242 K HN 0.480 nan 8.250 nan 0.000 0.448 243 W N 1.422 122.698 121.300 -0.040 0.000 2.376 243 W HA 0.359 5.019 4.660 0.000 0.000 0.322 243 W C 0.439 176.967 176.519 0.015 0.000 1.160 243 W CA -1.031 56.311 57.345 -0.006 0.000 1.218 243 W CB 1.225 30.698 29.460 0.023 0.000 1.205 243 W HN 0.464 nan 8.180 nan 0.000 0.559 244 A N 3.505 126.481 122.820 0.259 0.000 2.388 244 A HA 0.340 4.660 4.320 -0.000 0.000 0.257 244 A C 0.292 177.980 177.584 0.174 0.000 1.095 244 A CA -0.513 51.623 52.037 0.166 0.000 0.791 244 A CB 0.286 19.358 19.000 0.120 0.000 1.029 244 A HN 0.692 nan 8.150 nan 0.000 0.489 245 R N 1.966 122.559 120.500 0.156 0.000 2.489 245 R HA 0.112 4.452 4.340 -0.000 0.000 0.287 245 R C -0.124 176.248 176.300 0.120 0.000 1.053 245 R CA 0.062 56.258 56.100 0.160 0.000 1.036 245 R CB 0.288 30.693 30.300 0.175 0.000 0.966 245 R HN 0.840 nan 8.270 nan 0.000 0.432 246 Q N 2.302 122.158 119.800 0.094 0.000 2.354 246 Q HA 0.037 4.377 4.340 -0.000 0.000 0.244 246 Q C -0.616 175.432 176.000 0.080 0.000 0.969 246 Q CA -0.327 55.506 55.803 0.051 0.000 0.885 246 Q CB 0.862 29.589 28.738 -0.019 0.000 1.241 246 Q HN 0.600 nan 8.270 nan 0.000 0.461 247 D N 1.406 121.843 120.400 0.062 0.000 2.458 247 D HA -0.072 4.568 4.640 -0.000 0.000 0.243 247 D C 0.554 176.894 176.300 0.066 0.000 1.146 247 D CA 0.429 54.483 54.000 0.090 0.000 0.877 247 D CB 0.468 41.299 40.800 0.052 0.000 1.176 247 D HN 0.443 nan 8.370 nan 0.000 0.461 248 F N 1.589 121.519 119.950 -0.033 0.000 2.269 248 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 248 F C 2.684 178.434 175.800 -0.083 0.000 1.082 248 F CA 1.125 59.086 58.000 -0.065 0.000 1.360 248 F CB -0.305 38.654 39.000 -0.069 0.000 1.041 248 F HN 0.337 nan 8.300 nan 0.000 0.512 249 S N -0.783 114.961 115.700 0.074 0.000 2.440 249 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 249 S C 1.880 176.441 174.600 -0.065 0.000 1.010 249 S CA 0.918 59.118 58.200 -0.000 0.000 0.972 249 S CB -0.312 62.895 63.200 0.011 0.000 0.774 249 S HN 0.243 nan 8.310 nan 0.000 0.501 250 K N 0.823 121.170 120.400 -0.089 0.000 2.314 250 K HA 0.293 4.613 4.320 -0.000 0.000 0.198 250 K C 2.032 178.515 176.600 -0.195 0.000 1.045 250 K CA 0.527 56.743 56.287 -0.118 0.000 0.988 250 K CB -0.550 31.898 32.500 -0.086 0.000 0.783 250 K HN 0.379 nan 8.250 nan 0.000 0.484 251 V N 0.935 120.664 119.914 -0.309 0.000 2.427 251 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 251 V C 1.151 177.033 176.094 -0.352 0.000 1.051 251 V CA 1.128 63.179 62.300 -0.415 0.000 1.048 251 V CB -0.005 31.369 31.823 -0.748 0.000 0.666 251 V HN -0.102 nan 8.190 nan 0.000 0.456 252 V N 0.279 120.012 119.914 -0.302 0.000 2.564 252 V HA 0.241 4.361 4.120 -0.000 0.000 0.259 252 V C -1.938 174.048 176.094 -0.180 0.000 0.936 252 V CA -0.675 61.468 62.300 -0.262 0.000 0.867 252 V CB 1.092 32.714 31.823 -0.335 0.000 1.076 252 V HN 0.294 nan 8.190 nan 0.000 0.476 253 P HA -0.082 nan 4.420 nan 0.000 0.217 253 P C -1.324 175.931 177.300 -0.076 0.000 1.148 253 P CA 1.501 64.544 63.100 -0.095 0.000 0.828 253 P CB -0.504 31.145 31.700 -0.085 0.000 0.783 254 P HA -0.019 nan 4.420 nan 0.000 0.229 254 P C 0.258 177.533 177.300 -0.042 0.000 1.160 254 P CA 0.452 63.519 63.100 -0.055 0.000 0.777 254 P CB -0.103 31.562 31.700 -0.058 0.000 0.814 255 L N 1.740 122.918 121.223 -0.075 0.000 2.456 255 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 255 L C 0.861 177.726 176.870 -0.008 0.000 1.189 255 L CA -0.006 54.798 54.840 -0.060 0.000 0.846 255 L CB -0.191 41.771 42.059 -0.161 0.000 1.111 255 L HN 0.070 nan 8.230 nan 0.000 0.475 256 D N 2.208 122.634 120.400 0.044 0.000 2.433 256 D HA -0.001 4.639 4.640 -0.000 0.000 0.255 256 D C 0.586 176.919 176.300 0.054 0.000 1.226 256 D CA -0.452 53.585 54.000 0.062 0.000 1.015 256 D CB 0.609 41.475 40.800 0.111 0.000 1.091 256 D HN 0.648 nan 8.370 nan 0.000 0.527 257 E N -0.289 119.946 120.200 0.057 0.000 2.070 257 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 257 E C 1.133 177.780 176.600 0.078 0.000 1.004 257 E CA 1.718 58.149 56.400 0.053 0.000 0.805 257 E CB 0.101 29.829 29.700 0.047 0.000 0.744 257 E HN 0.360 nan 8.360 nan 0.000 0.451 258 D N -0.619 119.864 120.400 0.138 0.000 2.097 258 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 258 D C 1.869 178.233 176.300 0.106 0.000 0.984 258 D CA 1.311 55.453 54.000 0.236 0.000 0.826 258 D CB -0.838 40.153 40.800 0.317 0.000 0.973 258 D HN 0.367 nan 8.370 nan 0.000 0.460 259 G N 0.929 109.748 108.800 0.032 0.000 2.476 259 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 259 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 259 G C 1.736 176.483 174.900 -0.255 0.000 1.164 259 G CA 0.690 45.539 45.100 -0.418 0.000 0.768 259 G HN 0.221 nan 8.290 nan 0.000 0.560 260 R N -0.012 120.421 120.500 -0.112 0.000 2.073 260 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 260 R C 2.974 179.185 176.300 -0.149 0.000 1.134 260 R CA 1.316 57.381 56.100 -0.058 0.000 0.952 260 R CB -0.630 29.684 30.300 0.023 0.000 0.850 260 R HN 0.420 nan 8.270 nan 0.000 0.433 261 S N 1.112 116.756 115.700 -0.093 0.000 2.359 261 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 261 S C 1.928 176.424 174.600 -0.174 0.000 1.039 261 S CA 1.507 59.670 58.200 -0.060 0.000 1.042 261 S CB -0.278 63.019 63.200 0.161 0.000 0.915 261 S HN 0.239 nan 8.310 nan 0.000 0.439 262 L N 1.298 122.258 121.223 -0.438 0.000 2.046 262 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 262 L C 2.203 178.944 176.870 -0.216 0.000 1.077 262 L CA 1.840 56.310 54.840 -0.618 0.000 0.747 262 L CB -1.041 40.452 42.059 -0.943 0.000 0.896 262 L HN 0.485 nan 8.230 nan 0.000 0.432 263 L N -0.465 120.700 121.223 -0.097 0.000 2.046 263 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 263 L C 2.743 179.569 176.870 -0.074 0.000 1.077 263 L CA 2.157 57.003 54.840 0.010 0.000 0.747 263 L CB -0.874 41.166 42.059 -0.031 0.000 0.896 263 L HN 0.592 nan 8.230 nan 0.000 0.432 264 S N -1.592 113.895 115.700 -0.354 0.000 2.399 264 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 264 S C 1.868 176.365 174.600 -0.172 0.000 1.022 264 S CA 1.276 59.141 58.200 -0.558 0.000 0.983 264 S CB -0.620 61.993 63.200 -0.979 0.000 0.803 264 S HN 0.689 nan 8.310 nan 0.000 0.480 265 Q N 0.281 120.011 119.800 -0.116 0.000 2.187 265 Q HA 0.192 4.532 4.340 -0.000 0.000 0.199 265 Q C 2.201 178.207 176.000 0.010 0.000 0.957 265 Q CA 1.188 56.968 55.803 -0.038 0.000 0.857 265 Q CB -0.304 28.416 28.738 -0.030 0.000 0.929 265 Q HN 0.622 nan 8.270 nan 0.000 0.453 266 M N -0.159 119.441 119.600 0.000 0.000 2.319 266 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 266 M C 1.160 177.470 176.300 0.018 0.000 1.068 266 M CA 1.131 56.448 55.300 0.028 0.000 1.118 266 M CB 0.267 32.879 32.600 0.020 0.000 1.395 266 M HN 0.146 nan 8.290 nan 0.000 0.435 267 L N -1.343 119.858 121.223 -0.036 0.000 2.818 267 L HA 0.177 4.517 4.340 -0.000 0.000 0.243 267 L C 0.143 177.052 176.870 0.065 0.000 1.185 267 L CA -0.482 54.264 54.840 -0.156 0.000 0.988 267 L CB -0.467 41.437 42.059 -0.258 0.000 1.292 267 L HN 0.142 nan 8.230 nan 0.000 0.519 268 H N -1.084 117.990 119.070 0.007 0.000 2.928 268 H HA -0.051 4.505 4.556 -0.000 0.000 0.338 268 H C 0.769 176.085 175.328 -0.019 0.000 1.047 268 H CA 0.877 56.913 56.048 -0.019 0.000 1.435 268 H CB 0.534 30.287 29.762 -0.015 0.000 1.428 268 H HN 0.055 nan 8.280 nan 0.000 0.590 269 Y N 1.144 121.314 120.300 -0.216 0.000 2.089 269 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 269 Y C 1.450 176.707 175.900 -1.072 0.000 1.139 269 Y CA 1.197 59.002 58.100 -0.491 0.000 1.123 269 Y CB 0.130 38.396 38.460 -0.323 0.000 0.980 269 Y HN 0.632 nan 8.280 nan 0.000 0.493 270 D N 0.528 120.545 120.400 -0.639 0.000 2.346 270 D HA 0.011 4.651 4.640 -0.000 0.000 0.260 270 D C -2.023 174.144 176.300 -0.221 0.000 1.252 270 D CA -1.719 51.859 54.000 -0.703 0.000 0.895 270 D CB 1.226 41.963 40.800 -0.104 0.000 1.097 270 D HN 0.041 nan 8.370 nan 0.000 0.489 271 P HA -0.110 nan 4.420 nan 0.000 0.216 271 P C 0.827 178.144 177.300 0.028 0.000 1.150 271 P CA 0.819 63.906 63.100 -0.022 0.000 0.837 271 P CB 0.291 32.025 31.700 0.056 0.000 0.786 272 N N -0.632 118.098 118.700 0.050 0.000 2.348 272 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 272 N C 1.286 176.811 175.510 0.026 0.000 1.019 272 N CA 1.143 54.223 53.050 0.050 0.000 0.880 272 N CB -0.393 38.140 38.487 0.076 0.000 0.965 272 N HN 0.292 nan 8.380 nan 0.000 0.437 273 K N -0.152 120.260 120.400 0.021 0.000 2.354 273 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 273 K C 0.537 177.033 176.600 -0.173 0.000 1.038 273 K CA -0.316 55.924 56.287 -0.078 0.000 1.052 273 K CB 0.730 33.161 32.500 -0.115 0.000 0.861 273 K HN 0.054 nan 8.250 nan 0.000 0.535 274 R N 2.113 122.596 120.500 -0.029 0.000 2.640 274 R HA 0.058 4.398 4.340 -0.000 0.000 0.270 274 R C -0.021 176.277 176.300 -0.003 0.000 1.024 274 R CA 0.006 56.115 56.100 0.016 0.000 1.085 274 R CB 0.268 30.634 30.300 0.110 0.000 0.963 274 R HN 0.090 nan 8.270 nan 0.000 0.426 275 I N 3.288 123.861 120.570 0.004 0.000 2.752 275 I HA -0.071 4.099 4.170 -0.000 0.000 0.287 275 I C 0.313 176.471 176.117 0.068 0.000 1.188 275 I CA 0.411 61.730 61.300 0.031 0.000 1.427 275 I CB 0.765 38.794 38.000 0.048 0.000 1.365 275 I HN 0.822 nan 8.210 nan 0.000 0.585 276 S N 5.925 121.669 115.700 0.074 0.000 2.585 276 S HA 0.284 4.754 4.470 -0.000 0.000 0.273 276 S C 1.125 175.800 174.600 0.125 0.000 1.339 276 S CA -0.132 58.130 58.200 0.104 0.000 1.028 276 S CB 1.671 64.928 63.200 0.094 0.000 0.906 276 S HN 0.824 nan 8.310 nan 0.000 0.528 277 A N 2.607 125.522 122.820 0.158 0.000 1.883 277 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 277 A C 2.177 179.812 177.584 0.084 0.000 1.186 277 A CA 1.912 54.017 52.037 0.112 0.000 0.624 277 A CB -1.028 18.028 19.000 0.092 0.000 0.822 277 A HN 0.988 nan 8.150 nan 0.000 0.444 278 K N -0.328 120.127 120.400 0.091 0.000 2.020 278 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 278 K C 2.107 178.762 176.600 0.092 0.000 1.050 278 K CA 1.593 57.924 56.287 0.074 0.000 0.929 278 K CB -0.381 32.166 32.500 0.078 0.000 0.714 278 K HN 0.376 nan 8.250 nan 0.000 0.443 279 A N 0.624 123.506 122.820 0.103 0.000 2.015 279 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 279 A C 2.200 179.887 177.584 0.172 0.000 1.163 279 A CA 1.597 53.703 52.037 0.116 0.000 0.646 279 A CB -0.520 18.536 19.000 0.092 0.000 0.806 279 A HN 0.512 nan 8.150 nan 0.000 0.448 280 A N -0.185 122.746 122.820 0.185 0.000 2.014 280 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 280 A C 1.997 179.826 177.584 0.408 0.000 1.163 280 A CA 1.091 53.297 52.037 0.282 0.000 0.652 280 A CB -0.531 18.608 19.000 0.231 0.000 0.808 280 A HN 0.471 nan 8.150 nan 0.000 0.449 281 L N -0.965 120.407 121.223 0.248 0.000 2.187 281 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 281 L C 2.684 179.821 176.870 0.445 0.000 1.100 281 L CA 1.131 56.129 54.840 0.262 0.000 0.765 281 L CB -0.336 41.750 42.059 0.044 0.000 0.904 281 L HN 0.433 nan 8.230 nan 0.000 0.437 282 A N -2.550 120.468 122.820 0.330 0.000 2.275 282 A HA -0.021 4.299 4.320 -0.000 0.000 0.212 282 A C 0.920 178.658 177.584 0.257 0.000 1.201 282 A CA -0.203 51.991 52.037 0.261 0.000 0.843 282 A CB -0.531 18.562 19.000 0.155 0.000 0.873 282 A HN 0.290 nan 8.150 nan 0.000 0.492 283 H N 0.864 120.104 119.070 0.284 0.000 3.038 283 H HA 0.028 4.584 4.556 -0.000 0.000 0.338 283 H C -1.739 173.674 175.328 0.142 0.000 1.041 283 H CA -0.622 55.539 56.048 0.188 0.000 1.394 283 H CB 1.060 30.919 29.762 0.160 0.000 1.357 283 H HN 0.047 nan 8.280 nan 0.000 0.600 284 P HA -0.121 nan 4.420 nan 0.000 0.226 284 P C 1.417 178.791 177.300 0.122 0.000 1.153 284 P CA 0.539 63.644 63.100 0.008 0.000 0.777 284 P CB -0.190 31.457 31.700 -0.087 0.000 0.794 285 F N -0.029 120.015 119.950 0.158 0.000 2.184 285 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 285 F C 1.356 176.955 175.800 -0.334 0.000 1.076 285 F CA 1.559 59.456 58.000 -0.172 0.000 1.295 285 F CB -0.715 38.012 39.000 -0.456 0.000 1.026 285 F HN -0.153 nan 8.300 nan 0.000 0.494 286 F N 0.447 120.379 119.950 -0.030 0.000 2.727 286 F HA 0.047 4.574 4.527 -0.000 0.000 0.302 286 F C 2.249 177.855 175.800 -0.323 0.000 1.097 286 F CA 0.207 58.013 58.000 -0.323 0.000 1.330 286 F CB -0.622 38.152 39.000 -0.376 0.000 1.084 286 F HN 0.089 nan 8.300 nan 0.000 0.578 287 Q N 0.926 120.689 119.800 -0.062 0.000 2.173 287 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 287 Q C 0.615 176.551 176.000 -0.107 0.000 0.989 287 Q CA 2.130 57.894 55.803 -0.065 0.000 0.872 287 Q CB -0.649 28.062 28.738 -0.044 0.000 0.909 287 Q HN 0.434 nan 8.270 nan 0.000 0.420 288 D N 0.512 120.824 120.400 -0.146 0.000 2.388 288 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 288 D C 0.325 176.530 176.300 -0.159 0.000 1.133 288 D CA -0.403 53.516 54.000 -0.134 0.000 0.831 288 D CB 0.119 40.847 40.800 -0.120 0.000 0.962 288 D HN 0.142 nan 8.370 nan 0.000 0.502 289 V N 1.386 121.170 119.914 -0.217 0.000 2.843 289 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 289 V C 0.291 176.278 176.094 -0.179 0.000 1.065 289 V CA 0.687 62.839 62.300 -0.246 0.000 1.116 289 V CB 1.097 32.653 31.823 -0.446 0.000 0.968 289 V HN 0.594 nan 8.190 nan 0.000 0.487 290 T N 2.788 117.269 114.554 -0.122 0.000 2.754 290 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 290 T C -0.673 174.009 174.700 -0.029 0.000 1.205 290 T CA -0.850 61.212 62.100 -0.063 0.000 1.009 290 T CB 1.549 70.384 68.868 -0.056 0.000 1.368 290 T HN 0.653 nan 8.240 nan 0.000 0.509 291 K N 1.762 122.158 120.400 -0.008 0.000 2.526 291 K HA 0.408 4.728 4.320 -0.000 0.000 0.214 291 K C -2.587 174.006 176.600 -0.012 0.000 1.088 291 K CA -1.886 54.406 56.287 0.008 0.000 1.058 291 K CB -0.015 32.505 32.500 0.034 0.000 1.653 291 K HN 0.353 nan 8.250 nan 0.000 0.521 292 P HA -0.033 nan 4.420 nan 0.000 0.268 292 P C -0.533 176.748 177.300 -0.031 0.000 1.205 292 P CA -0.395 62.682 63.100 -0.039 0.000 0.771 292 P CB 0.874 32.537 31.700 -0.062 0.000 0.858 293 V N 5.735 125.650 119.914 0.002 0.000 2.775 293 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 293 V C -1.861 174.256 176.094 0.039 0.000 1.062 293 V CA -1.361 60.951 62.300 0.020 0.000 1.063 293 V CB 0.223 32.065 31.823 0.031 0.000 0.994 293 V HN 0.589 nan 8.190 nan 0.000 0.483 294 P HA 0.053 nan 4.420 nan 0.000 0.264 294 P C 0.498 177.896 177.300 0.162 0.000 1.193 294 P CA 0.022 63.171 63.100 0.081 0.000 0.763 294 P CB 0.185 31.823 31.700 -0.103 0.000 0.810 295 H N 3.333 122.485 119.070 0.137 0.000 2.566 295 H HA 0.111 4.667 4.556 -0.000 0.000 0.277 295 H C 0.574 175.993 175.328 0.153 0.000 1.046 295 H CA -0.041 56.076 56.048 0.115 0.000 1.172 295 H CB -0.814 29.004 29.762 0.094 0.000 1.319 295 H HN 0.274 nan 8.280 nan 0.000 0.621 296 L N -1.897 119.281 121.223 -0.075 0.000 0.584 296 L HA 0.181 4.521 4.340 -0.000 0.000 0.356 296 L C -0.258 176.628 176.870 0.026 0.000 0.929 296 L CA 1.406 56.243 54.840 -0.005 0.000 1.223 296 L CB -0.652 41.403 42.059 -0.008 0.000 0.011 296 L HN 1.032 nan 8.230 nan 0.000 0.091 297 R N 0.000 120.611 120.500 0.184 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535