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 2cch_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 0.000 174.621 174.600 0.035 0.000 1.055 0 S CA 0.000 58.217 58.200 0.029 0.000 1.107 0 S CB 0.000 63.235 63.200 0.059 0.000 0.593 1 M N 1.752 121.357 119.600 0.008 0.000 2.356 1 M HA 0.314 4.818 4.480 0.041 0.000 0.262 1 M C 1.653 177.961 176.300 0.013 0.000 1.097 1 M CA 0.261 55.579 55.300 0.031 0.000 0.991 1 M CB -0.649 31.852 32.600 -0.165 0.000 1.450 1 M HN 0.501 nan 8.290 nan 0.000 0.495 2 E N 1.371 121.546 120.200 -0.041 0.000 2.130 2 E HA -0.223 4.152 4.350 0.041 0.000 0.196 2 E C 0.717 177.240 176.600 -0.128 0.000 0.998 2 E CA 1.351 57.710 56.400 -0.069 0.000 0.806 2 E CB 0.122 29.783 29.700 -0.065 0.000 0.738 2 E HN 0.376 nan 8.360 nan 0.000 0.459 3 N N -0.253 118.299 118.700 -0.246 0.000 2.383 3 N HA 0.050 4.815 4.740 0.041 0.000 0.192 3 N C -0.940 174.224 175.510 -0.576 0.000 1.141 3 N CA 0.337 53.146 53.050 -0.402 0.000 0.851 3 N CB 0.094 38.281 38.487 -0.499 0.000 0.976 3 N HN 0.057 nan 8.380 nan 0.000 0.465 4 F N 0.542 120.429 119.950 -0.105 0.000 2.436 4 F HA 0.337 4.883 4.527 0.032 0.000 0.340 4 F C 0.609 176.341 175.800 -0.113 0.000 1.113 4 F CA -1.130 56.803 58.000 -0.112 0.000 1.022 4 F CB 1.423 40.334 39.000 -0.149 0.000 1.128 4 F HN -0.253 nan 8.300 nan 0.000 0.466 5 Q N 3.857 123.709 119.800 0.086 0.000 2.340 5 Q HA 0.306 4.670 4.340 0.041 0.000 0.259 5 Q C -0.933 175.071 176.000 0.008 0.000 0.964 5 Q CA -0.523 55.290 55.803 0.016 0.000 0.900 5 Q CB 0.859 29.594 28.738 -0.005 0.000 1.228 5 Q HN 0.480 nan 8.270 nan 0.000 0.449 6 K N 2.597 122.969 120.400 -0.047 0.000 2.401 6 K HA 0.122 4.467 4.320 0.041 0.000 0.278 6 K C 0.097 176.687 176.600 -0.016 0.000 1.018 6 K CA -0.164 56.079 56.287 -0.073 0.000 0.981 6 K CB 1.074 33.433 32.500 -0.234 0.000 0.933 6 K HN 0.486 nan 8.250 nan 0.000 0.477 7 V N 1.984 121.906 119.914 0.014 0.000 2.908 7 V HA -0.021 4.124 4.120 0.041 0.000 0.240 7 V C 0.077 176.197 176.094 0.044 0.000 1.117 7 V CA 0.804 63.109 62.300 0.007 0.000 1.133 7 V CB -0.093 31.709 31.823 -0.036 0.000 0.857 7 V HN 0.962 nan 8.190 nan 0.000 0.478 8 E N -0.976 119.283 120.200 0.099 0.000 2.388 8 E HA 0.334 4.709 4.350 0.041 0.000 0.281 8 E C -1.305 175.423 176.600 0.214 0.000 1.046 8 E CA -0.868 55.612 56.400 0.133 0.000 0.825 8 E CB 1.496 31.243 29.700 0.077 0.000 1.243 8 E HN -0.029 nan 8.360 nan 0.000 0.438 9 K N 2.181 122.692 120.400 0.184 0.000 2.349 9 K HA 0.218 4.563 4.320 0.041 0.000 0.288 9 K C 0.750 177.362 176.600 0.019 0.000 1.058 9 K CA 0.003 56.320 56.287 0.050 0.000 0.953 9 K CB 0.463 32.956 32.500 -0.012 0.000 0.997 9 K HN 0.612 nan 8.250 nan 0.000 0.477 10 I N -0.473 120.096 120.570 -0.002 0.000 4.139 10 I HA 0.344 4.538 4.170 0.041 0.000 0.335 10 I C 0.527 176.645 176.117 0.001 0.000 1.327 10 I CA -0.412 60.907 61.300 0.030 0.000 1.112 10 I CB 0.972 39.031 38.000 0.098 0.000 1.058 10 I HN 0.493 nan 8.210 nan 0.000 0.396 11 G N 1.873 110.649 108.800 -0.040 0.000 2.667 11 G HA2 0.564 4.549 3.960 0.041 0.000 0.294 11 G HA3 0.564 4.549 3.960 0.041 0.000 0.294 11 G C -1.913 172.960 174.900 -0.045 0.000 1.467 11 G CA -0.523 44.576 45.100 -0.001 0.000 0.852 11 G HN 0.410 nan 8.290 nan 0.000 0.521 12 E N -0.334 119.849 120.200 -0.028 0.000 2.372 12 E HA 0.776 5.151 4.350 0.041 0.000 0.279 12 E C -0.263 176.252 176.600 -0.141 0.000 0.946 12 E CA -1.024 55.268 56.400 -0.180 0.000 0.769 12 E CB 2.294 31.884 29.700 -0.184 0.000 1.230 12 E HN 1.320 nan 8.360 nan 0.000 0.442 13 G N -0.137 108.387 108.800 -0.459 0.000 2.606 13 G HA2 0.272 4.256 3.960 0.041 0.000 0.300 13 G HA3 0.272 4.256 3.960 0.041 0.000 0.300 13 G C 0.194 174.882 174.900 -0.354 0.000 1.360 13 G CA 0.017 44.993 45.100 -0.206 0.000 0.783 13 G HN 0.446 nan 8.290 nan 0.000 0.484 14 T N -0.817 113.678 114.554 -0.097 0.000 2.699 14 T HA -0.241 4.134 4.350 0.041 0.000 0.268 14 T C 2.199 176.831 174.700 -0.114 0.000 1.036 14 T CA 3.099 65.152 62.100 -0.079 0.000 1.147 14 T CB -0.685 68.185 68.868 0.005 0.000 0.862 14 T HN 0.695 nan 8.240 nan 0.000 0.446 15 Y N 0.654 120.935 120.300 -0.032 0.000 2.241 15 Y HA 0.278 4.853 4.550 0.041 0.000 0.286 15 Y C 1.238 177.118 175.900 -0.034 0.000 1.166 15 Y CA 0.582 58.664 58.100 -0.030 0.000 1.203 15 Y CB -0.850 37.593 38.460 -0.029 0.000 0.977 15 Y HN 0.449 nan 8.280 nan 0.000 0.529 16 G N -0.708 107.562 108.800 -0.883 0.000 2.347 16 G HA2 0.308 4.292 3.960 0.041 0.000 0.224 16 G HA3 0.308 4.292 3.960 0.041 0.000 0.224 16 G C -1.816 172.607 174.900 -0.794 0.000 1.318 16 G CA -0.439 44.310 45.100 -0.585 0.000 1.016 16 G HN 0.356 nan 8.290 nan 0.000 0.469 17 V N -0.371 119.326 119.914 -0.362 0.000 2.925 17 V HA 0.740 4.885 4.120 0.041 0.000 0.311 17 V C -0.435 175.553 176.094 -0.177 0.000 1.104 17 V CA -0.728 61.376 62.300 -0.327 0.000 0.954 17 V CB 1.866 33.466 31.823 -0.373 0.000 1.022 17 V HN 0.955 nan 8.190 nan 0.000 0.427 18 V N 3.522 123.314 119.914 -0.204 0.000 2.487 18 V HA 0.577 4.721 4.120 0.041 0.000 0.298 18 V C -1.313 174.646 176.094 -0.224 0.000 1.028 18 V CA -0.698 61.564 62.300 -0.063 0.000 0.860 18 V CB 1.633 33.507 31.823 0.086 0.000 0.991 18 V HN 0.774 nan 8.190 nan 0.000 0.427 19 Y N 2.045 122.427 120.300 0.138 0.000 2.468 19 Y HA 0.516 5.088 4.550 0.037 0.000 0.342 19 Y C 0.289 176.261 175.900 0.121 0.000 1.021 19 Y CA -0.940 57.223 58.100 0.106 0.000 1.079 19 Y CB 1.648 40.153 38.460 0.076 0.000 1.226 19 Y HN 0.483 nan 8.280 nan 0.000 0.460 20 K N 1.932 122.483 120.400 0.252 0.000 2.322 20 K HA 0.727 5.071 4.320 0.041 0.000 0.283 20 K C -0.924 175.703 176.600 0.046 0.000 1.042 20 K CA -0.065 56.275 56.287 0.089 0.000 0.958 20 K CB 0.348 32.802 32.500 -0.075 0.000 0.984 20 K HN 0.854 nan 8.250 nan 0.000 0.473 21 A N 3.919 126.735 122.820 -0.007 0.000 2.593 21 A HA 0.650 4.994 4.320 0.041 0.000 0.290 21 A C -1.512 176.089 177.584 0.028 0.000 1.126 21 A CA -1.060 50.986 52.037 0.015 0.000 0.695 21 A CB 1.320 20.332 19.000 0.020 0.000 1.290 21 A HN 0.911 nan 8.150 nan 0.000 0.414 22 R N 1.095 121.646 120.500 0.084 0.000 2.686 22 R HA 0.475 4.840 4.340 0.041 0.000 0.283 22 R C -1.288 175.093 176.300 0.135 0.000 0.978 22 R CA -0.765 55.387 56.100 0.087 0.000 0.897 22 R CB 1.376 31.680 30.300 0.006 0.000 1.192 22 R HN 0.601 nan 8.270 nan 0.000 0.457 23 N N 2.702 121.461 118.700 0.099 0.000 2.416 23 N HA 0.006 4.771 4.740 0.041 0.000 0.265 23 N C 0.102 175.548 175.510 -0.107 0.000 1.195 23 N CA 0.211 53.206 53.050 -0.092 0.000 0.943 23 N CB 1.098 39.537 38.487 -0.080 0.000 1.115 23 N HN 0.679 nan 8.380 nan 0.000 0.481 24 K N 3.024 123.330 120.400 -0.157 0.000 2.152 24 K HA -0.091 4.254 4.320 0.041 0.000 0.206 24 K C 1.441 177.981 176.600 -0.099 0.000 1.048 24 K CA 1.151 57.372 56.287 -0.111 0.000 0.933 24 K CB 0.237 32.664 32.500 -0.120 0.000 0.721 24 K HN 0.543 nan 8.250 nan 0.000 0.447 25 L N -0.175 120.973 121.223 -0.125 0.000 2.202 25 L HA -0.052 4.313 4.340 0.041 0.000 0.205 25 L C 2.412 179.240 176.870 -0.070 0.000 1.083 25 L CA 1.175 55.958 54.840 -0.096 0.000 0.790 25 L CB -0.198 41.794 42.059 -0.112 0.000 0.942 25 L HN 0.280 nan 8.230 nan 0.000 0.452 26 T N -4.981 109.531 114.554 -0.070 0.000 2.990 26 T HA 0.257 4.632 4.350 0.041 0.000 0.250 26 T C 1.511 176.197 174.700 -0.024 0.000 1.041 26 T CA 0.554 62.629 62.100 -0.041 0.000 1.010 26 T CB 0.879 69.727 68.868 -0.033 0.000 1.003 26 T HN 0.369 nan 8.240 nan 0.000 0.499 27 G N 1.611 110.395 108.800 -0.026 0.000 2.205 27 G HA2 -0.300 3.685 3.960 0.041 0.000 0.261 27 G HA3 -0.300 3.685 3.960 0.041 0.000 0.261 27 G C -0.101 174.804 174.900 0.008 0.000 0.980 27 G CA 0.316 45.410 45.100 -0.011 0.000 0.632 27 G HN 0.891 nan 8.290 nan 0.000 0.533 28 E N 0.685 120.899 120.200 0.023 0.000 2.417 28 E HA 0.348 4.722 4.350 0.041 0.000 0.261 28 E C 0.461 177.104 176.600 0.071 0.000 1.000 28 E CA -0.309 56.123 56.400 0.054 0.000 0.919 28 E CB 0.533 30.276 29.700 0.072 0.000 0.955 28 E HN 0.189 nan 8.360 nan 0.000 0.455 29 V N 5.765 125.714 119.914 0.059 0.000 2.546 29 V HA 0.269 4.413 4.120 0.041 0.000 0.284 29 V C 0.323 176.487 176.094 0.118 0.000 1.050 29 V CA -0.308 62.002 62.300 0.017 0.000 0.981 29 V CB 0.924 32.691 31.823 -0.094 0.000 0.990 29 V HN 0.570 nan 8.190 nan 0.000 0.474 30 V N 1.783 121.765 119.914 0.113 0.000 3.102 30 V HA 1.022 5.167 4.120 0.041 0.000 0.312 30 V C -0.197 176.065 176.094 0.281 0.000 1.135 30 V CA -1.038 61.387 62.300 0.209 0.000 1.022 30 V CB 1.999 33.898 31.823 0.127 0.000 1.056 30 V HN 1.045 nan 8.190 nan 0.000 0.436 31 A N 2.911 125.956 122.820 0.376 0.000 2.288 31 A HA 0.849 5.194 4.320 0.041 0.000 0.320 31 A C -0.652 177.121 177.584 0.315 0.000 1.217 31 A CA -0.618 51.652 52.037 0.388 0.000 0.840 31 A CB 0.514 19.735 19.000 0.368 0.000 1.179 31 A HN 0.949 nan 8.150 nan 0.000 0.504 32 L N 2.665 124.045 121.223 0.261 0.000 2.287 32 L HA 0.443 4.808 4.340 0.041 0.000 0.287 32 L C 0.276 177.365 176.870 0.365 0.000 1.022 32 L CA -0.428 54.553 54.840 0.235 0.000 0.814 32 L CB 1.672 43.825 42.059 0.157 0.000 1.217 32 L HN 0.750 nan 8.230 nan 0.000 0.420 33 K N 4.794 125.415 120.400 0.369 0.000 2.263 33 K HA 0.291 4.636 4.320 0.041 0.000 0.272 33 K C -0.683 176.060 176.600 0.238 0.000 1.033 33 K CA -0.630 55.858 56.287 0.335 0.000 0.884 33 K CB 1.099 33.856 32.500 0.428 0.000 1.107 33 K HN 0.414 nan 8.250 nan 0.000 0.460 34 K N 5.929 126.430 120.400 0.168 0.000 2.213 34 K HA 0.292 4.637 4.320 0.041 0.000 0.270 34 K C -0.972 175.562 176.600 -0.110 0.000 1.002 34 K CA -0.562 55.667 56.287 -0.097 0.000 0.868 34 K CB 0.713 33.233 32.500 0.034 0.000 1.093 34 K HN 0.556 nan 8.250 nan 0.000 0.454 35 I N 4.445 124.903 120.570 -0.187 0.000 2.354 35 I HA 0.321 4.516 4.170 0.041 0.000 0.292 35 I C 0.080 176.112 176.117 -0.142 0.000 0.989 35 I CA -0.814 60.419 61.300 -0.112 0.000 1.188 35 I CB 1.652 39.615 38.000 -0.060 0.000 1.342 35 I HN 0.462 nan 8.210 nan 0.000 0.457 36 R N 5.275 125.716 120.500 -0.098 0.000 2.298 36 R HA 0.352 4.717 4.340 0.041 0.000 0.310 36 R C 0.652 176.927 176.300 -0.042 0.000 1.068 36 R CA -0.188 55.870 56.100 -0.070 0.000 0.957 36 R CB 0.889 31.158 30.300 -0.052 0.000 1.003 36 R HN 0.678 nan 8.270 nan 0.000 0.454 37 L N 2.031 123.241 121.223 -0.022 0.000 2.463 37 L HA 0.005 4.370 4.340 0.041 0.000 0.219 37 L C 0.889 177.765 176.870 0.009 0.000 1.088 37 L CA 0.388 55.230 54.840 0.003 0.000 0.849 37 L CB 0.015 42.097 42.059 0.038 0.000 1.012 37 L HN 0.677 nan 8.230 nan 0.000 0.468 38 D N -1.995 118.408 120.400 0.005 0.000 2.349 38 D HA -0.079 4.586 4.640 0.041 0.000 0.224 38 D C 1.573 177.873 176.300 0.000 0.000 1.029 38 D CA 0.429 54.433 54.000 0.006 0.000 0.879 38 D CB -0.203 40.602 40.800 0.008 0.000 0.906 38 D HN -0.006 nan 8.370 nan 0.000 0.528 39 T N 0.201 114.751 114.554 -0.006 0.000 2.814 39 T HA -0.025 4.350 4.350 0.041 0.000 0.254 39 T C 1.543 176.240 174.700 -0.004 0.000 1.037 39 T CA 0.811 62.905 62.100 -0.010 0.000 1.143 39 T CB 0.148 69.003 68.868 -0.021 0.000 0.866 39 T HN 0.186 nan 8.240 nan 0.000 0.431 40 E N 0.203 120.403 120.200 -0.001 0.000 2.364 40 E HA 0.049 4.424 4.350 0.041 0.000 0.196 40 E C -0.008 176.596 176.600 0.008 0.000 0.990 40 E CA 0.219 56.621 56.400 0.003 0.000 0.886 40 E CB 0.394 30.097 29.700 0.005 0.000 0.866 40 E HN 0.353 nan 8.360 nan 0.000 0.493 41 T N 1.885 116.445 114.554 0.010 0.000 3.852 41 T HA -0.150 4.225 4.350 0.041 0.000 0.361 41 T C 0.305 175.014 174.700 0.016 0.000 0.759 41 T CA 0.755 62.864 62.100 0.014 0.000 1.899 41 T CB -1.098 67.777 68.868 0.012 0.000 1.822 41 T HN 0.196 nan 8.240 nan 0.000 0.778 42 E N 0.021 120.231 120.200 0.017 0.000 2.558 42 E HA 0.415 4.790 4.350 0.041 0.000 0.205 42 E C 1.472 178.086 176.600 0.023 0.000 1.006 42 E CA 0.563 56.974 56.400 0.019 0.000 0.961 42 E CB 0.601 30.311 29.700 0.017 0.000 1.044 42 E HN 0.893 nan 8.360 nan 0.000 0.465 43 G N 0.742 109.559 108.800 0.029 0.000 2.542 43 G HA2 -0.300 3.685 3.960 0.041 0.000 0.235 43 G HA3 -0.300 3.685 3.960 0.041 0.000 0.235 43 G C -0.073 174.843 174.900 0.027 0.000 1.286 43 G CA -0.317 44.808 45.100 0.042 0.000 0.904 43 G HN 0.075 nan 8.290 nan 0.000 0.577 44 V N 3.417 123.343 119.914 0.020 0.000 2.521 44 V HA 0.358 4.503 4.120 0.041 0.000 0.286 44 V C -1.343 174.741 176.094 -0.017 0.000 1.034 44 V CA -0.223 62.057 62.300 -0.033 0.000 1.045 44 V CB 0.995 32.764 31.823 -0.090 0.000 0.974 44 V HN 0.618 nan 8.190 nan 0.000 0.480 45 P HA 0.100 nan 4.420 nan 0.000 0.269 45 P C 0.933 178.234 177.300 0.003 0.000 1.209 45 P CA -0.069 63.032 63.100 0.001 0.000 0.776 45 P CB 0.601 32.307 31.700 0.009 0.000 0.876 46 S N 0.510 116.217 115.700 0.012 0.000 2.400 46 S HA -0.211 4.284 4.470 0.041 0.000 0.232 46 S C 1.936 176.544 174.600 0.015 0.000 1.025 46 S CA 1.968 60.176 58.200 0.014 0.000 0.993 46 S CB -1.581 61.632 63.200 0.021 0.000 0.808 46 S HN 0.577 nan 8.310 nan 0.000 0.478 47 T N 1.273 115.837 114.554 0.017 0.000 2.867 47 T HA 0.119 4.493 4.350 0.041 0.000 0.268 47 T C 1.854 176.568 174.700 0.023 0.000 1.057 47 T CA 1.388 63.499 62.100 0.018 0.000 1.136 47 T CB -0.735 68.144 68.868 0.017 0.000 0.874 47 T HN 0.583 nan 8.240 nan 0.000 0.466 48 A N 0.688 123.518 122.820 0.017 0.000 1.897 48 A HA 0.186 4.531 4.320 0.041 0.000 0.215 48 A C 2.273 179.857 177.584 0.000 0.000 1.181 48 A CA 1.062 53.106 52.037 0.011 0.000 0.620 48 A CB -0.660 18.329 19.000 -0.017 0.000 0.821 48 A HN 0.596 nan 8.150 nan 0.000 0.443 49 I N -0.563 120.003 120.570 -0.007 0.000 2.208 49 I HA -0.306 3.889 4.170 0.041 0.000 0.245 49 I C 2.803 178.925 176.117 0.008 0.000 1.097 49 I CA 1.502 62.799 61.300 -0.005 0.000 1.363 49 I CB -0.257 37.742 38.000 -0.001 0.000 1.051 49 I HN 0.289 nan 8.210 nan 0.000 0.413 50 R N 0.250 120.760 120.500 0.017 0.000 2.066 50 R HA -0.206 4.159 4.340 0.041 0.000 0.232 50 R C 2.280 178.607 176.300 0.045 0.000 1.131 50 R CA 1.681 57.798 56.100 0.028 0.000 0.955 50 R CB -0.416 29.901 30.300 0.028 0.000 0.851 50 R HN 0.395 nan 8.270 nan 0.000 0.432 51 E N 0.970 121.204 120.200 0.058 0.000 2.058 51 E HA -0.214 4.160 4.350 0.041 0.000 0.194 51 E C 1.881 178.515 176.600 0.056 0.000 0.997 51 E CA 1.352 57.809 56.400 0.095 0.000 0.801 51 E CB -0.018 29.754 29.700 0.120 0.000 0.746 51 E HN 0.290 nan 8.360 nan 0.000 0.450 52 I N 0.871 121.457 120.570 0.028 0.000 2.193 52 I HA -0.249 3.945 4.170 0.041 0.000 0.240 52 I C 2.766 178.874 176.117 -0.014 0.000 1.084 52 I CA 1.205 62.502 61.300 -0.005 0.000 1.365 52 I CB -0.403 37.583 38.000 -0.023 0.000 1.064 52 I HN 0.202 nan 8.210 nan 0.000 0.410 53 S N 1.480 117.177 115.700 -0.004 0.000 2.370 53 S HA -0.165 4.329 4.470 0.041 0.000 0.226 53 S C 1.969 176.564 174.600 -0.009 0.000 1.033 53 S CA 1.195 59.392 58.200 -0.004 0.000 1.011 53 S CB -0.904 62.298 63.200 0.002 0.000 0.852 53 S HN 0.402 nan 8.310 nan 0.000 0.457 54 L N 0.422 121.641 121.223 -0.006 0.000 2.127 54 L HA 0.157 4.522 4.340 0.041 0.000 0.203 54 L C 2.653 179.471 176.870 -0.087 0.000 1.080 54 L CA 0.685 55.517 54.840 -0.014 0.000 0.768 54 L CB -0.575 41.508 42.059 0.040 0.000 0.924 54 L HN 0.272 nan 8.230 nan 0.000 0.444 55 L N 0.073 121.213 121.223 -0.139 0.000 2.127 55 L HA -0.215 4.150 4.340 0.041 0.000 0.211 55 L C 2.586 179.388 176.870 -0.114 0.000 1.089 55 L CA 1.238 55.951 54.840 -0.213 0.000 0.757 55 L CB -0.449 41.509 42.059 -0.169 0.000 0.899 55 L HN 0.262 nan 8.230 nan 0.000 0.434 56 K N 0.102 120.465 120.400 -0.062 0.000 2.280 56 K HA -0.142 4.203 4.320 0.041 0.000 0.202 56 K C 1.224 177.815 176.600 -0.015 0.000 1.047 56 K CA 0.997 57.264 56.287 -0.034 0.000 0.942 56 K CB -0.033 32.454 32.500 -0.020 0.000 0.739 56 K HN 0.483 nan 8.250 nan 0.000 0.457 57 E N 0.370 120.561 120.200 -0.015 0.000 2.444 57 E HA 0.096 4.471 4.350 0.041 0.000 0.191 57 E C 0.087 176.691 176.600 0.006 0.000 1.041 57 E CA 0.011 56.421 56.400 0.017 0.000 0.883 57 E CB 0.344 30.064 29.700 0.033 0.000 1.024 57 E HN 0.149 nan 8.360 nan 0.000 0.470 58 L N 1.718 122.933 121.223 -0.013 0.000 2.960 58 L HA 0.218 4.583 4.340 0.041 0.000 0.274 58 L C -0.105 176.758 176.870 -0.012 0.000 1.327 58 L CA -0.317 54.544 54.840 0.035 0.000 0.860 58 L CB 0.247 42.242 42.059 -0.106 0.000 1.239 58 L HN 0.044 nan 8.230 nan 0.000 0.551 59 N N 1.285 119.990 118.700 0.007 0.000 2.402 59 N HA 0.130 4.894 4.740 0.041 0.000 0.252 59 N C -0.845 174.498 175.510 -0.278 0.000 1.118 59 N CA -0.073 52.922 53.050 -0.092 0.000 0.945 59 N CB 0.459 38.922 38.487 -0.041 0.000 1.147 59 N HN 0.406 nan 8.380 nan 0.000 0.495 60 H N 2.792 121.609 119.070 -0.422 0.000 3.079 60 H HA 0.269 4.850 4.556 0.042 0.000 0.356 60 H C -2.260 172.875 175.328 -0.322 0.000 1.221 60 H CA -1.208 54.491 56.048 -0.581 0.000 1.185 60 H CB 1.877 31.061 29.762 -0.962 0.000 1.882 60 H HN 0.322 nan 8.280 nan 0.000 0.543 61 P HA -0.023 nan 4.420 nan 0.000 0.222 61 P C -0.268 176.979 177.300 -0.088 0.000 1.147 61 P CA 1.194 64.115 63.100 -0.298 0.000 0.790 61 P CB 0.200 31.679 31.700 -0.369 0.000 0.780 62 N N -0.993 117.801 118.700 0.156 0.000 2.273 62 N HA 0.232 4.996 4.740 0.041 0.000 0.231 62 N C -0.227 175.324 175.510 0.068 0.000 1.134 62 N CA -0.075 53.042 53.050 0.111 0.000 0.856 62 N CB 0.240 38.786 38.487 0.098 0.000 1.068 62 N HN 0.125 nan 8.380 nan 0.000 0.510 63 I N 0.387 120.992 120.570 0.058 0.000 2.498 63 I HA 0.217 4.412 4.170 0.041 0.000 0.290 63 I C -0.141 175.979 176.117 0.005 0.000 1.032 63 I CA -1.215 60.107 61.300 0.038 0.000 1.073 63 I CB 2.225 40.213 38.000 -0.019 0.000 1.251 63 I HN -0.189 nan 8.210 nan 0.000 0.426 64 V N 6.603 126.537 119.914 0.033 0.000 2.694 64 V HA -0.033 4.112 4.120 0.041 0.000 0.306 64 V C 0.434 176.559 176.094 0.051 0.000 1.054 64 V CA 0.432 62.749 62.300 0.027 0.000 1.161 64 V CB 0.831 32.658 31.823 0.007 0.000 0.916 64 V HN 0.730 nan 8.190 nan 0.000 0.490 65 K N 5.391 125.837 120.400 0.076 0.000 2.297 65 K HA 0.342 4.687 4.320 0.041 0.000 0.286 65 K C -0.702 175.996 176.600 0.163 0.000 1.053 65 K CA -0.732 55.599 56.287 0.074 0.000 0.940 65 K CB 0.977 33.500 32.500 0.038 0.000 1.019 65 K HN 0.631 nan 8.250 nan 0.000 0.475 66 L N 6.553 127.824 121.223 0.081 0.000 2.278 66 L HA 0.170 4.534 4.340 0.041 0.000 0.287 66 L C 0.232 177.055 176.870 -0.078 0.000 1.072 66 L CA 0.349 55.154 54.840 -0.058 0.000 0.819 66 L CB 0.679 42.675 42.059 -0.104 0.000 1.176 66 L HN 0.819 nan 8.230 nan 0.000 0.435 67 L N 2.991 124.154 121.223 -0.100 0.000 2.298 67 L HA 0.335 4.700 4.340 0.041 0.000 0.209 67 L C 0.087 176.930 176.870 -0.044 0.000 1.084 67 L CA 0.285 55.102 54.840 -0.038 0.000 0.816 67 L CB 0.002 42.068 42.059 0.011 0.000 0.967 67 L HN 0.634 nan 8.230 nan 0.000 0.460 68 D N -1.979 118.361 120.400 -0.100 0.000 2.694 68 D HA 0.398 5.063 4.640 0.041 0.000 0.260 68 D C -1.584 174.655 176.300 -0.101 0.000 1.250 68 D CA -0.155 53.812 54.000 -0.055 0.000 0.763 68 D CB 2.773 43.587 40.800 0.022 0.000 1.311 68 D HN -0.359 nan 8.370 nan 0.000 0.420 69 V N 2.038 121.931 119.914 -0.036 0.000 2.623 69 V HA 0.536 4.680 4.120 0.041 0.000 0.304 69 V C -0.394 175.736 176.094 0.061 0.000 1.054 69 V CA -0.554 61.737 62.300 -0.015 0.000 0.882 69 V CB 1.737 33.545 31.823 -0.026 0.000 1.002 69 V HN 0.425 nan 8.190 nan 0.000 0.424 70 I N 4.212 124.852 120.570 0.116 0.000 2.420 70 I HA 0.410 4.605 4.170 0.041 0.000 0.282 70 I C -0.394 175.876 176.117 0.254 0.000 1.019 70 I CA -0.291 61.114 61.300 0.175 0.000 1.130 70 I CB 1.250 39.350 38.000 0.166 0.000 1.262 70 I HN 0.702 nan 8.210 nan 0.000 0.454 71 H N 5.975 125.100 119.070 0.092 0.000 2.691 71 H HA 0.436 5.017 4.556 0.041 0.000 0.281 71 H C -1.026 174.344 175.328 0.069 0.000 1.121 71 H CA -0.490 55.597 56.048 0.066 0.000 1.254 71 H CB 0.736 30.521 29.762 0.037 0.000 1.390 71 H HN 0.555 nan 8.280 nan 0.000 0.491 72 T N 4.632 119.328 114.554 0.237 0.000 3.226 72 T HA 0.171 4.546 4.350 0.041 0.000 0.378 72 T C 0.205 174.973 174.700 0.114 0.000 1.380 72 T CA -0.685 61.502 62.100 0.146 0.000 1.396 72 T CB 0.932 69.931 68.868 0.217 0.000 1.044 72 T HN 0.796 nan 8.240 nan 0.000 0.586 73 E N 1.932 122.158 120.200 0.044 0.000 3.028 73 E HA -0.215 4.160 4.350 0.041 0.000 0.346 73 E C 0.291 176.919 176.600 0.046 0.000 1.360 73 E CA 0.876 57.295 56.400 0.032 0.000 1.303 73 E CB -1.197 28.530 29.700 0.045 0.000 1.682 73 E HN 0.526 nan 8.360 nan 0.000 0.509 74 N N 2.251 120.982 118.700 0.053 0.000 2.230 74 N HA 0.147 4.912 4.740 0.041 0.000 0.202 74 N C -0.449 175.079 175.510 0.031 0.000 1.119 74 N CA 0.501 53.576 53.050 0.043 0.000 0.851 74 N CB 0.744 39.248 38.487 0.029 0.000 0.990 74 N HN 0.173 nan 8.380 nan 0.000 0.497 75 K N 0.424 120.850 120.400 0.044 0.000 2.435 75 K HA 0.481 4.826 4.320 0.041 0.000 0.251 75 K C -1.398 175.190 176.600 -0.021 0.000 0.954 75 K CA -0.751 55.499 56.287 -0.061 0.000 0.820 75 K CB 2.693 35.093 32.500 -0.167 0.000 1.292 75 K HN -0.177 nan 8.250 nan 0.000 0.436 76 L N 2.398 123.519 121.223 -0.169 0.000 2.376 76 L HA 0.454 4.819 4.340 0.041 0.000 0.275 76 L C -1.913 174.826 176.870 -0.219 0.000 0.987 76 L CA -0.336 54.439 54.840 -0.109 0.000 0.828 76 L CB 0.917 42.872 42.059 -0.174 0.000 1.249 76 L HN 0.514 nan 8.230 nan 0.000 0.409 77 Y N 5.208 125.513 120.300 0.008 0.000 2.341 77 Y HA 0.585 5.159 4.550 0.040 0.000 0.337 77 Y C -0.354 175.498 175.900 -0.080 0.000 1.014 77 Y CA -0.695 57.396 58.100 -0.015 0.000 1.111 77 Y CB 1.658 40.095 38.460 -0.039 0.000 1.194 77 Y HN 0.352 nan 8.280 nan 0.000 0.462 78 L N 4.759 126.002 121.223 0.033 0.000 2.282 78 L HA 0.563 4.928 4.340 0.041 0.000 0.288 78 L C -0.797 175.858 176.870 -0.359 0.000 1.033 78 L CA -1.070 53.632 54.840 -0.230 0.000 0.807 78 L CB 1.214 43.090 42.059 -0.303 0.000 1.209 78 L HN 0.318 nan 8.230 nan 0.000 0.423 79 V N 3.887 123.521 119.914 -0.467 0.000 2.357 79 V HA 0.447 4.592 4.120 0.041 0.000 0.284 79 V C -0.340 175.503 176.094 -0.418 0.000 1.018 79 V CA -0.303 61.801 62.300 -0.328 0.000 0.841 79 V CB 1.150 32.843 31.823 -0.215 0.000 0.991 79 V HN 0.410 nan 8.190 nan 0.000 0.437 80 F N 2.052 122.019 119.950 0.029 0.000 2.538 80 F HA 0.495 5.037 4.527 0.026 0.000 0.325 80 F C 0.776 176.618 175.800 0.071 0.000 1.066 80 F CA -1.073 56.950 58.000 0.039 0.000 0.946 80 F CB 1.314 40.335 39.000 0.035 0.000 1.199 80 F HN 0.642 nan 8.300 nan 0.000 0.473 81 E N 1.060 121.416 120.200 0.259 0.000 2.459 81 E HA -0.024 4.350 4.350 0.041 0.000 0.264 81 E C -1.332 175.406 176.600 0.229 0.000 1.055 81 E CA -0.175 56.347 56.400 0.203 0.000 0.957 81 E CB 0.638 30.414 29.700 0.128 0.000 0.952 81 E HN 0.493 nan 8.360 nan 0.000 0.448 82 F N 2.790 122.793 119.950 0.088 0.000 2.415 82 F HA 0.405 4.937 4.527 0.008 0.000 0.348 82 F C -1.235 174.595 175.800 0.050 0.000 1.119 82 F CA -0.841 57.200 58.000 0.069 0.000 1.069 82 F CB 0.728 39.770 39.000 0.070 0.000 1.124 82 F HN 0.380 nan 8.300 nan 0.000 0.472 83 L N 5.595 126.412 121.223 -0.677 0.000 2.342 83 L HA 0.316 4.681 4.340 0.041 0.000 0.271 83 L C 1.030 177.544 176.870 -0.594 0.000 1.008 83 L CA -0.535 54.053 54.840 -0.420 0.000 0.818 83 L CB 1.484 43.390 42.059 -0.255 0.000 1.296 83 L HN 0.720 nan 8.230 nan 0.000 0.427 84 H N 1.239 120.157 119.070 -0.253 0.000 2.265 84 H HA -0.157 4.418 4.556 0.032 0.000 0.293 84 H C 0.172 175.423 175.328 -0.129 0.000 1.089 84 H CA 2.396 58.389 56.048 -0.092 0.000 1.244 84 H CB 0.380 30.131 29.762 -0.018 0.000 1.355 84 H HN 0.636 nan 8.280 nan 0.000 0.485 85 Q N -0.423 119.291 119.800 -0.143 0.000 2.738 85 Q HA 0.209 4.574 4.340 0.041 0.000 0.301 85 Q C -1.619 174.315 176.000 -0.111 0.000 0.901 85 Q CA -0.627 55.087 55.803 -0.148 0.000 0.756 85 Q CB 1.525 30.219 28.738 -0.073 0.000 1.463 85 Q HN 0.351 nan 8.270 nan 0.000 0.432 86 D N 0.038 120.389 120.400 -0.083 0.000 2.340 86 D HA 0.242 4.907 4.640 0.041 0.000 0.251 86 D C 0.679 176.977 176.300 -0.004 0.000 1.080 86 D CA -0.821 53.131 54.000 -0.080 0.000 0.971 86 D CB 1.070 41.817 40.800 -0.088 0.000 1.137 86 D HN 0.486 nan 8.370 nan 0.000 0.475 87 L N 0.436 121.641 121.223 -0.030 0.000 2.131 87 L HA -0.094 4.270 4.340 0.041 0.000 0.210 87 L C 1.971 178.924 176.870 0.139 0.000 1.092 87 L CA 1.820 56.696 54.840 0.060 0.000 0.759 87 L CB -0.811 41.239 42.059 -0.016 0.000 0.903 87 L HN 0.557 nan 8.230 nan 0.000 0.435 88 K N 0.165 120.605 120.400 0.067 0.000 2.026 88 K HA -0.178 4.167 4.320 0.041 0.000 0.208 88 K C 2.048 178.703 176.600 0.092 0.000 1.048 88 K CA 1.759 58.093 56.287 0.078 0.000 0.929 88 K CB -0.200 32.327 32.500 0.044 0.000 0.713 88 K HN 0.309 nan 8.250 nan 0.000 0.439 89 K N -0.780 119.672 120.400 0.088 0.000 2.057 89 K HA -0.141 4.204 4.320 0.041 0.000 0.207 89 K C 2.093 178.780 176.600 0.145 0.000 1.049 89 K CA 1.538 57.880 56.287 0.091 0.000 0.931 89 K CB -0.368 32.174 32.500 0.069 0.000 0.714 89 K HN 0.141 nan 8.250 nan 0.000 0.440 90 F N 1.693 121.673 119.950 0.050 0.000 2.134 90 F HA -0.163 4.395 4.527 0.053 0.000 0.299 90 F C 2.085 177.936 175.800 0.086 0.000 1.097 90 F CA 1.491 59.542 58.000 0.084 0.000 1.264 90 F CB -0.128 38.938 39.000 0.111 0.000 1.001 90 F HN -0.069 nan 8.300 nan 0.000 0.479 91 M N -0.219 119.400 119.600 0.032 0.000 2.132 91 M HA -0.198 4.306 4.480 0.041 0.000 0.263 91 M C 1.755 178.010 176.300 -0.076 0.000 1.065 91 M CA 1.712 56.976 55.300 -0.060 0.000 1.122 91 M CB -0.599 32.039 32.600 0.062 0.000 1.365 91 M HN 0.024 nan 8.290 nan 0.000 0.411 92 D N 0.708 121.099 120.400 -0.015 0.000 2.117 92 D HA -0.090 4.575 4.640 0.041 0.000 0.197 92 D C 1.942 178.220 176.300 -0.038 0.000 0.987 92 D CA 1.566 55.559 54.000 -0.010 0.000 0.829 92 D CB -0.194 40.618 40.800 0.020 0.000 0.961 92 D HN 0.327 nan 8.370 nan 0.000 0.460 93 A N 0.208 122.995 122.820 -0.054 0.000 2.015 93 A HA -0.073 4.272 4.320 0.041 0.000 0.219 93 A C 1.965 179.479 177.584 -0.117 0.000 1.163 93 A CA 1.171 53.172 52.037 -0.061 0.000 0.646 93 A CB -0.058 18.927 19.000 -0.024 0.000 0.806 93 A HN 0.140 nan 8.150 nan 0.000 0.448 94 S N -0.322 115.251 115.700 -0.212 0.000 2.582 94 S HA 0.433 4.928 4.470 0.041 0.000 0.234 94 S C 1.608 176.136 174.600 -0.121 0.000 0.961 94 S CA 0.263 58.337 58.200 -0.210 0.000 0.953 94 S CB 0.310 63.283 63.200 -0.379 0.000 0.800 94 S HN 0.710 nan 8.310 nan 0.000 0.471 95 A N 1.453 124.225 122.820 -0.080 0.000 1.986 95 A HA -0.074 4.271 4.320 0.041 0.000 0.220 95 A C 1.899 179.455 177.584 -0.046 0.000 1.171 95 A CA 1.373 53.380 52.037 -0.050 0.000 0.640 95 A CB -0.339 18.643 19.000 -0.030 0.000 0.811 95 A HN 0.543 nan 8.150 nan 0.000 0.451 96 L N -2.557 118.640 121.223 -0.044 0.000 2.425 96 L HA 0.075 4.440 4.340 0.041 0.000 0.215 96 L C 2.328 179.175 176.870 -0.038 0.000 1.065 96 L CA 1.254 56.073 54.840 -0.035 0.000 0.842 96 L CB 0.277 42.321 42.059 -0.025 0.000 1.033 96 L HN 0.296 nan 8.230 nan 0.000 0.474 97 T N -0.181 114.346 114.554 -0.044 0.000 2.976 97 T HA 0.295 4.669 4.350 0.041 0.000 0.257 97 T C 0.801 175.472 174.700 -0.050 0.000 1.051 97 T CA 0.710 62.783 62.100 -0.045 0.000 1.141 97 T CB -0.170 68.672 68.868 -0.045 0.000 0.881 97 T HN 0.573 nan 8.240 nan 0.000 0.461 98 G N 1.171 109.932 108.800 -0.065 0.000 2.829 98 G HA2 -0.165 3.819 3.960 0.041 0.000 0.628 98 G HA3 -0.165 3.819 3.960 0.041 0.000 0.628 98 G C -0.697 174.174 174.900 -0.049 0.000 1.412 98 G CA -0.769 44.298 45.100 -0.056 0.000 0.864 98 G HN 0.468 nan 8.290 nan 0.000 0.544 99 I N 1.758 122.323 120.570 -0.008 0.000 2.354 99 I HA 0.334 4.529 4.170 0.041 0.000 0.292 99 I C -1.916 174.233 176.117 0.052 0.000 0.989 99 I CA -2.076 59.253 61.300 0.049 0.000 1.188 99 I CB 2.050 40.136 38.000 0.143 0.000 1.342 99 I HN 0.247 nan 8.210 nan 0.000 0.457 100 P HA 0.107 nan 4.420 nan 0.000 0.266 100 P C 0.859 178.173 177.300 0.024 0.000 1.195 100 P CA -0.179 62.932 63.100 0.018 0.000 0.768 100 P CB 0.660 32.361 31.700 0.001 0.000 0.838 101 L N 4.135 125.375 121.223 0.028 0.000 2.043 101 L HA -0.161 4.204 4.340 0.041 0.000 0.212 101 L C -0.617 176.254 176.870 0.001 0.000 1.075 101 L CA 1.911 56.781 54.840 0.050 0.000 0.752 101 L CB -2.096 39.996 42.059 0.055 0.000 0.891 101 L HN 0.399 nan 8.230 nan 0.000 0.432 102 P HA -0.186 nan 4.420 nan 0.000 0.218 102 P C 1.764 179.006 177.300 -0.097 0.000 1.148 102 P CA 1.112 64.164 63.100 -0.080 0.000 0.822 102 P CB 0.092 31.748 31.700 -0.073 0.000 0.784 103 L N -0.955 120.200 121.223 -0.114 0.000 2.095 103 L HA -0.034 4.331 4.340 0.041 0.000 0.204 103 L C 2.144 178.853 176.870 -0.269 0.000 1.080 103 L CA 1.466 56.143 54.840 -0.270 0.000 0.759 103 L CB -1.062 40.829 42.059 -0.280 0.000 0.914 103 L HN -0.144 nan 8.230 nan 0.000 0.439 104 I N -0.330 120.221 120.570 -0.032 0.000 2.151 104 I HA -0.376 3.818 4.170 0.041 0.000 0.243 104 I C 2.556 178.786 176.117 0.188 0.000 1.080 104 I CA 1.775 63.166 61.300 0.151 0.000 1.339 104 I CB -0.459 37.694 38.000 0.256 0.000 1.039 104 I HN 0.312 nan 8.210 nan 0.000 0.409 105 K N 0.580 121.051 120.400 0.120 0.000 2.026 105 K HA -0.221 4.124 4.320 0.041 0.000 0.208 105 K C 2.402 179.121 176.600 0.198 0.000 1.048 105 K CA 1.892 58.246 56.287 0.111 0.000 0.929 105 K CB -0.146 32.227 32.500 -0.212 0.000 0.713 105 K HN 0.149 nan 8.250 nan 0.000 0.439 106 S N -0.438 115.305 115.700 0.071 0.000 2.353 106 S HA -0.182 4.312 4.470 0.041 0.000 0.222 106 S C 1.956 176.710 174.600 0.257 0.000 1.035 106 S CA 1.205 59.473 58.200 0.113 0.000 1.025 106 S CB -0.453 62.743 63.200 -0.006 0.000 0.902 106 S HN 0.385 nan 8.310 nan 0.000 0.440 107 Y N 1.211 121.566 120.300 0.092 0.000 2.114 107 Y HA -0.077 4.496 4.550 0.039 0.000 0.282 107 Y C 2.399 178.338 175.900 0.066 0.000 1.165 107 Y CA 0.875 59.011 58.100 0.061 0.000 1.148 107 Y CB -1.410 37.084 38.460 0.058 0.000 0.972 107 Y HN 0.318 nan 8.280 nan 0.000 0.504 108 L N -0.911 120.480 121.223 0.279 0.000 2.046 108 L HA -0.203 4.162 4.340 0.041 0.000 0.208 108 L C 2.245 179.198 176.870 0.137 0.000 1.077 108 L CA 1.488 56.433 54.840 0.175 0.000 0.747 108 L CB -1.187 40.926 42.059 0.090 0.000 0.896 108 L HN 0.115 nan 8.230 nan 0.000 0.432 109 F N 0.293 120.191 119.950 -0.086 0.000 2.126 109 F HA -0.257 4.294 4.527 0.040 0.000 0.299 109 F C 2.497 178.151 175.800 -0.244 0.000 1.096 109 F CA 2.003 59.700 58.000 -0.505 0.000 1.255 109 F CB -0.416 38.281 39.000 -0.504 0.000 0.997 109 F HN 0.254 nan 8.300 nan 0.000 0.479 110 Q N -0.077 119.706 119.800 -0.030 0.000 2.046 110 Q HA -0.179 4.186 4.340 0.041 0.000 0.200 110 Q C 2.379 178.310 176.000 -0.116 0.000 0.975 110 Q CA 1.860 57.611 55.803 -0.088 0.000 0.836 110 Q CB -0.362 28.395 28.738 0.032 0.000 0.896 110 Q HN 0.444 nan 8.270 nan 0.000 0.428 111 L N 0.352 121.529 121.223 -0.077 0.000 2.042 111 L HA -0.231 4.133 4.340 0.041 0.000 0.210 111 L C 2.328 179.117 176.870 -0.135 0.000 1.076 111 L CA 1.028 55.808 54.840 -0.101 0.000 0.749 111 L CB -0.451 41.566 42.059 -0.069 0.000 0.893 111 L HN 0.250 nan 8.230 nan 0.000 0.432 112 L N -0.889 120.246 121.223 -0.147 0.000 2.083 112 L HA -0.241 4.124 4.340 0.041 0.000 0.209 112 L C 2.760 179.503 176.870 -0.213 0.000 1.083 112 L CA 1.264 56.009 54.840 -0.157 0.000 0.752 112 L CB -0.489 41.480 42.059 -0.149 0.000 0.899 112 L HN 0.345 nan 8.230 nan 0.000 0.433 113 Q N -0.435 119.187 119.800 -0.297 0.000 2.050 113 Q HA -0.167 4.198 4.340 0.041 0.000 0.202 113 Q C 2.305 178.122 176.000 -0.304 0.000 0.980 113 Q CA 1.581 57.233 55.803 -0.251 0.000 0.840 113 Q CB -0.407 28.195 28.738 -0.226 0.000 0.898 113 Q HN 0.627 nan 8.270 nan 0.000 0.424 114 G N 0.797 109.411 108.800 -0.310 0.000 2.402 114 G HA2 -0.226 3.759 3.960 0.041 0.000 0.216 114 G HA3 -0.226 3.759 3.960 0.041 0.000 0.216 114 G C 1.367 176.115 174.900 -0.254 0.000 1.162 114 G CA 0.397 45.235 45.100 -0.436 0.000 0.777 114 G HN 0.195 nan 8.290 nan 0.000 0.539 115 L N 1.382 122.477 121.223 -0.212 0.000 2.056 115 L HA 0.184 4.549 4.340 0.041 0.000 0.207 115 L C 3.110 179.783 176.870 -0.327 0.000 1.078 115 L CA 1.982 56.653 54.840 -0.282 0.000 0.749 115 L CB -0.744 41.150 42.059 -0.274 0.000 0.901 115 L HN 0.238 nan 8.230 nan 0.000 0.433 116 A N -1.103 121.622 122.820 -0.158 0.000 1.908 116 A HA -0.297 4.047 4.320 0.041 0.000 0.218 116 A C 2.291 179.909 177.584 0.056 0.000 1.181 116 A CA 2.018 54.043 52.037 -0.019 0.000 0.627 116 A CB -1.193 17.812 19.000 0.010 0.000 0.818 116 A HN 0.501 nan 8.150 nan 0.000 0.445 117 F N 0.296 120.155 119.950 -0.152 0.000 2.102 117 F HA -0.241 4.318 4.527 0.053 0.000 0.298 117 F C 2.585 178.414 175.800 0.047 0.000 1.105 117 F CA 1.622 59.572 58.000 -0.083 0.000 1.239 117 F CB -0.585 38.182 39.000 -0.388 0.000 0.991 117 F HN 0.324 nan 8.300 nan 0.000 0.474 118 C N -0.055 119.318 119.300 0.121 0.000 2.413 118 C HA -0.243 4.241 4.460 0.041 0.000 0.277 118 C C 2.758 177.916 174.990 0.281 0.000 1.228 118 C CA 1.396 60.520 59.018 0.175 0.000 1.731 118 C CB -1.544 26.305 27.740 0.180 0.000 2.042 118 C HN 0.509 nan 8.230 nan 0.000 0.468 119 H N 1.148 120.346 119.070 0.214 0.000 2.353 119 H HA -0.078 4.504 4.556 0.044 0.000 0.300 119 H C 2.557 177.995 175.328 0.184 0.000 1.090 119 H CA 1.995 58.214 56.048 0.285 0.000 1.327 119 H CB -0.954 28.947 29.762 0.231 0.000 1.383 119 H HN 0.625 nan 8.280 nan 0.000 0.508 120 S N 0.274 116.090 115.700 0.194 0.000 2.447 120 S HA -0.144 4.351 4.470 0.041 0.000 0.233 120 S C 1.118 175.575 174.600 -0.240 0.000 1.006 120 S CA 0.995 59.186 58.200 -0.014 0.000 0.957 120 S CB -0.349 62.810 63.200 -0.068 0.000 0.773 120 S HN 0.481 nan 8.310 nan 0.000 0.507 121 H N 1.791 120.744 119.070 -0.195 0.000 2.507 121 H HA 0.389 4.972 4.556 0.046 0.000 0.294 121 H C 0.463 175.665 175.328 -0.210 0.000 1.064 121 H CA 0.111 56.021 56.048 -0.229 0.000 1.138 121 H CB 0.042 29.630 29.762 -0.290 0.000 1.515 121 H HN 0.525 nan 8.280 nan 0.000 0.547 122 R N -1.670 118.676 120.500 -0.258 0.000 3.416 122 R HA -0.148 4.217 4.340 0.041 0.000 0.263 122 R C -1.587 174.471 176.300 -0.403 0.000 1.053 122 R CA 0.508 56.093 56.100 -0.860 0.000 0.705 122 R CB -3.240 26.510 30.300 -0.917 0.000 1.124 122 R HN 0.113 nan 8.270 nan 0.000 0.444 123 V N 1.307 121.334 119.914 0.189 0.000 2.448 123 V HA 0.470 4.615 4.120 0.041 0.000 0.295 123 V C 0.613 177.075 176.094 0.614 0.000 1.025 123 V CA -0.883 61.640 62.300 0.371 0.000 0.859 123 V CB 1.795 33.794 31.823 0.294 0.000 0.988 123 V HN 0.315 nan 8.190 nan 0.000 0.431 124 L N 4.222 125.750 121.223 0.507 0.000 2.292 124 L HA 0.444 4.809 4.340 0.041 0.000 0.284 124 L C 1.399 178.426 176.870 0.260 0.000 1.065 124 L CA -0.543 54.514 54.840 0.362 0.000 0.806 124 L CB 0.965 43.154 42.059 0.217 0.000 1.175 124 L HN 0.756 nan 8.230 nan 0.000 0.431 125 H N 4.814 123.966 119.070 0.136 0.000 2.294 125 H HA 0.018 4.597 4.556 0.039 0.000 0.306 125 H C 0.663 175.939 175.328 -0.087 0.000 1.065 125 H CA 1.407 57.399 56.048 -0.094 0.000 1.343 125 H CB 0.535 30.148 29.762 -0.248 0.000 1.396 125 H HN 0.617 nan 8.280 nan 0.000 0.506 126 R N -0.112 120.490 120.500 0.169 0.000 3.936 126 R HA -0.175 4.190 4.340 0.041 0.000 0.366 126 R C -0.679 175.664 176.300 0.072 0.000 1.158 126 R CA 1.007 57.159 56.100 0.086 0.000 0.969 126 R CB -1.827 28.496 30.300 0.039 0.000 1.504 126 R HN 0.345 nan 8.270 nan 0.000 0.538 127 D N 0.236 120.781 120.400 0.242 0.000 3.118 127 D HA 0.212 4.877 4.640 0.041 0.000 0.352 127 D C -0.592 175.753 176.300 0.075 0.000 1.498 127 D CA -0.228 53.838 54.000 0.111 0.000 0.759 127 D CB 0.350 41.142 40.800 -0.014 0.000 1.251 127 D HN 0.128 nan 8.370 nan 0.000 0.504 128 L N 1.943 123.139 121.223 -0.046 0.000 2.418 128 L HA 0.329 4.693 4.340 0.041 0.000 0.274 128 L C 0.488 177.145 176.870 -0.355 0.000 1.135 128 L CA 0.384 55.045 54.840 -0.298 0.000 0.870 128 L CB 0.311 42.193 42.059 -0.296 0.000 1.154 128 L HN 0.111 nan 8.230 nan 0.000 0.462 129 K N 2.356 122.475 120.400 -0.467 0.000 2.597 129 K HA 0.417 4.762 4.320 0.041 0.000 0.282 129 K C -2.807 173.537 176.600 -0.426 0.000 0.975 129 K CA -1.524 54.289 56.287 -0.790 0.000 0.867 129 K CB 1.431 33.457 32.500 -0.789 0.000 1.465 129 K HN -0.117 nan 8.250 nan 0.000 0.417 130 P HA -0.156 nan 4.420 nan 0.000 0.218 130 P C 0.701 177.928 177.300 -0.122 0.000 1.148 130 P CA 1.256 64.273 63.100 -0.139 0.000 0.822 130 P CB 0.159 31.851 31.700 -0.015 0.000 0.784 131 Q N -0.854 118.869 119.800 -0.128 0.000 2.291 131 Q HA -0.101 4.264 4.340 0.041 0.000 0.206 131 Q C 1.098 177.013 176.000 -0.142 0.000 0.976 131 Q CA 1.120 56.857 55.803 -0.110 0.000 0.875 131 Q CB -0.764 27.914 28.738 -0.101 0.000 0.927 131 Q HN 0.272 nan 8.270 nan 0.000 0.450 132 N N -0.596 118.000 118.700 -0.174 0.000 2.235 132 N HA 0.170 4.935 4.740 0.041 0.000 0.209 132 N C -0.900 174.496 175.510 -0.190 0.000 1.122 132 N CA 0.158 53.102 53.050 -0.176 0.000 0.845 132 N CB 0.677 39.067 38.487 -0.162 0.000 1.004 132 N HN 0.175 nan 8.380 nan 0.000 0.499 133 L N 1.123 122.233 121.223 -0.188 0.000 2.325 133 L HA 0.517 4.882 4.340 0.041 0.000 0.281 133 L C -0.525 176.227 176.870 -0.196 0.000 1.004 133 L CA -0.598 54.123 54.840 -0.198 0.000 0.823 133 L CB 1.838 43.772 42.059 -0.208 0.000 1.236 133 L HN -0.250 nan 8.230 nan 0.000 0.415 134 L N 5.115 126.217 121.223 -0.202 0.000 2.329 134 L HA 0.644 5.009 4.340 0.041 0.000 0.279 134 L C -0.180 176.550 176.870 -0.233 0.000 1.014 134 L CA -0.695 54.022 54.840 -0.206 0.000 0.814 134 L CB 1.954 43.891 42.059 -0.203 0.000 1.257 134 L HN 0.560 nan 8.230 nan 0.000 0.424 135 I N -0.166 120.269 120.570 -0.225 0.000 2.693 135 I HA 0.629 4.824 4.170 0.041 0.000 0.303 135 I C -0.722 175.327 176.117 -0.114 0.000 1.025 135 I CA -0.697 60.463 61.300 -0.234 0.000 1.086 135 I CB 1.987 39.779 38.000 -0.347 0.000 1.268 135 I HN 0.611 nan 8.210 nan 0.000 0.440 136 N N 1.428 120.076 118.700 -0.087 0.000 2.741 136 N HA 0.337 5.101 4.740 0.041 0.000 0.310 136 N C 0.624 176.089 175.510 -0.074 0.000 1.295 136 N CA -0.146 52.882 53.050 -0.037 0.000 0.893 136 N CB 0.552 39.026 38.487 -0.023 0.000 1.247 136 N HN 0.755 nan 8.380 nan 0.000 0.596 137 T N -3.509 110.986 114.554 -0.098 0.000 3.055 137 T HA 0.041 4.415 4.350 0.041 0.000 0.265 137 T C 0.772 175.431 174.700 -0.068 0.000 1.111 137 T CA 0.875 62.890 62.100 -0.143 0.000 1.118 137 T CB -0.366 68.401 68.868 -0.169 0.000 0.909 137 T HN 0.619 nan 8.240 nan 0.000 0.501 138 E N 0.778 120.956 120.200 -0.037 0.000 2.489 138 E HA 0.324 4.699 4.350 0.041 0.000 0.193 138 E C 1.422 178.023 176.600 0.001 0.000 1.057 138 E CA 0.177 56.567 56.400 -0.016 0.000 0.866 138 E CB 0.044 29.738 29.700 -0.010 0.000 0.916 138 E HN 0.701 nan 8.360 nan 0.000 0.500 139 G N 0.867 109.678 108.800 0.018 0.000 2.184 139 G HA2 -0.219 3.766 3.960 0.041 0.000 0.206 139 G HA3 -0.219 3.766 3.960 0.041 0.000 0.206 139 G C 0.263 175.254 174.900 0.151 0.000 0.995 139 G CA -0.126 45.019 45.100 0.074 0.000 0.651 139 G HN 0.400 nan 8.290 nan 0.000 0.511 140 A N -0.172 122.686 122.820 0.063 0.000 2.302 140 A HA 0.842 5.186 4.320 0.041 0.000 0.285 140 A C -0.034 177.507 177.584 -0.071 0.000 1.105 140 A CA 0.048 52.098 52.037 0.021 0.000 0.816 140 A CB 0.943 19.930 19.000 -0.022 0.000 1.067 140 A HN 1.287 nan 8.150 nan 0.000 0.489 141 I N 0.497 120.988 120.570 -0.131 0.000 2.647 141 I HA 0.526 4.720 4.170 0.041 0.000 0.295 141 I C -0.917 175.100 176.117 -0.167 0.000 1.078 141 I CA -0.613 60.512 61.300 -0.292 0.000 1.048 141 I CB 1.840 39.497 38.000 -0.572 0.000 1.239 141 I HN 0.692 nan 8.210 nan 0.000 0.421 142 K N 7.327 127.629 120.400 -0.164 0.000 2.464 142 K HA 0.504 4.849 4.320 0.041 0.000 0.253 142 K C -1.406 175.141 176.600 -0.088 0.000 0.933 142 K CA -0.848 55.384 56.287 -0.092 0.000 0.801 142 K CB 2.509 34.972 32.500 -0.062 0.000 1.271 142 K HN 0.504 nan 8.250 nan 0.000 0.430 143 L N 2.236 123.441 121.223 -0.029 0.000 2.455 143 L HA 0.298 4.663 4.340 0.041 0.000 0.272 143 L C 0.314 177.288 176.870 0.173 0.000 1.174 143 L CA 0.120 54.960 54.840 0.001 0.000 0.869 143 L CB 0.524 42.630 42.059 0.079 0.000 1.130 143 L HN 0.802 nan 8.230 nan 0.000 0.474 144 A N 1.971 124.836 122.820 0.074 0.000 2.504 144 A HA 0.530 4.874 4.320 0.041 0.000 0.285 144 A C -0.537 177.107 177.584 0.100 0.000 1.261 144 A CA -0.452 51.660 52.037 0.125 0.000 0.741 144 A CB 1.098 20.044 19.000 -0.089 0.000 1.327 144 A HN 0.699 nan 8.150 nan 0.000 0.441 145 D N -1.483 118.926 120.400 0.015 0.000 3.205 145 D HA -0.155 4.509 4.640 0.041 0.000 0.227 145 D C -0.588 175.621 176.300 -0.152 0.000 1.171 145 D CA 0.650 54.598 54.000 -0.086 0.000 0.929 145 D CB -1.140 39.553 40.800 -0.179 0.000 0.900 145 D HN 0.422 nan 8.370 nan 0.000 0.404 146 F N 0.010 119.863 119.950 -0.161 0.000 2.693 146 F HA 0.299 4.849 4.527 0.039 0.000 0.303 146 F C 2.339 178.031 175.800 -0.181 0.000 1.143 146 F CA 0.404 58.265 58.000 -0.232 0.000 1.389 146 F CB 0.266 39.212 39.000 -0.089 0.000 1.060 146 F HN 0.357 nan 8.300 nan 0.000 0.535 147 G N -0.150 108.616 108.800 -0.056 0.000 2.470 147 G HA2 -0.164 3.821 3.960 0.041 0.000 0.220 147 G HA3 -0.164 3.821 3.960 0.041 0.000 0.220 147 G C 1.433 176.290 174.900 -0.072 0.000 1.121 147 G CA 0.487 45.560 45.100 -0.046 0.000 0.766 147 G HN 0.407 nan 8.290 nan 0.000 0.553 148 L N 0.493 121.626 121.223 -0.150 0.000 2.667 148 L HA 0.417 4.782 4.340 0.041 0.000 0.232 148 L C 1.540 178.338 176.870 -0.122 0.000 1.138 148 L CA -0.545 54.222 54.840 -0.122 0.000 0.921 148 L CB 0.179 42.162 42.059 -0.128 0.000 1.180 148 L HN 0.190 nan 8.230 nan 0.000 0.487 149 A N 1.352 124.093 122.820 -0.132 0.000 2.313 149 A HA 0.608 4.953 4.320 0.041 0.000 0.261 149 A C 0.187 177.783 177.584 0.019 0.000 1.090 149 A CA -0.108 51.898 52.037 -0.051 0.000 0.807 149 A CB 0.500 19.540 19.000 0.066 0.000 1.055 149 A HN 0.440 nan 8.150 nan 0.000 0.492 150 R N -0.575 119.954 120.500 0.049 0.000 2.643 150 R HA 0.622 4.987 4.340 0.041 0.000 0.269 150 R C -0.893 175.430 176.300 0.038 0.000 1.037 150 R CA 0.102 56.203 56.100 0.001 0.000 0.894 150 R CB 1.080 31.319 30.300 -0.101 0.000 1.238 150 R HN 1.156 nan 8.270 nan 0.000 0.459 151 A N 3.757 126.573 122.820 -0.006 0.000 2.409 151 A HA 0.494 4.838 4.320 0.041 0.000 0.267 151 A C -0.420 177.142 177.584 -0.037 0.000 1.127 151 A CA -0.469 51.556 52.037 -0.020 0.000 0.795 151 A CB -0.429 18.544 19.000 -0.046 0.000 1.061 151 A HN 0.601 nan 8.150 nan 0.000 0.502 152 F N 1.642 121.541 119.950 -0.085 0.000 2.457 152 F HA 0.858 5.408 4.527 0.040 0.000 0.330 152 F C 0.520 176.354 175.800 0.056 0.000 1.069 152 F CA -0.758 57.211 58.000 -0.052 0.000 1.009 152 F CB 0.880 39.893 39.000 0.021 0.000 1.276 152 F HN 0.618 nan 8.300 nan 0.000 0.492 153 G N -0.065 108.963 108.800 0.381 0.000 2.537 153 G HA2 0.582 4.567 3.960 0.041 0.000 0.323 153 G HA3 0.582 4.567 3.960 0.041 0.000 0.323 153 G C -1.903 173.141 174.900 0.240 0.000 1.207 153 G CA -1.060 44.151 45.100 0.186 0.000 0.976 153 G HN 0.673 nan 8.290 nan 0.000 0.487 154 V N 2.758 122.734 119.914 0.103 0.000 2.350 154 V HA 0.379 4.524 4.120 0.041 0.000 0.285 154 V C -1.341 174.771 176.094 0.029 0.000 1.014 154 V CA -0.955 61.396 62.300 0.085 0.000 0.831 154 V CB 0.857 32.708 31.823 0.047 0.000 1.000 154 V HN 0.802 nan 8.190 nan 0.000 0.433 155 P HA 0.464 nan 4.420 nan 0.000 0.277 155 P C -0.281 177.008 177.300 -0.018 0.000 1.271 155 P CA -0.335 62.750 63.100 -0.025 0.000 0.795 155 P CB 1.037 32.667 31.700 -0.116 0.000 1.101 156 V N -1.488 118.390 119.914 -0.059 0.000 2.924 156 V HA 0.340 4.485 4.120 0.041 0.000 0.305 156 V C 0.567 176.505 176.094 -0.260 0.000 1.073 156 V CA -0.527 61.741 62.300 -0.054 0.000 1.098 156 V CB 0.005 31.782 31.823 -0.078 0.000 1.000 156 V HN 0.455 nan 8.190 nan 0.000 0.484 157 R N 1.275 121.576 120.500 -0.332 0.000 2.705 157 R HA 0.490 4.855 4.340 0.041 0.000 0.246 157 R C -0.055 175.894 176.300 -0.585 0.000 1.142 157 R CA -0.685 55.248 56.100 -0.279 0.000 1.114 157 R CB 0.882 31.092 30.300 -0.150 0.000 1.256 157 R HN 0.833 nan 8.270 nan 0.000 0.536 158 T N 1.782 116.186 114.554 -0.249 0.000 2.888 158 T HA 0.163 4.538 4.350 0.041 0.000 0.301 158 T C -0.668 173.810 174.700 -0.371 0.000 1.001 158 T CA 0.533 62.426 62.100 -0.346 0.000 1.147 158 T CB -0.006 68.740 68.868 -0.204 0.000 0.931 158 T HN 0.200 nan 8.240 nan 0.000 0.541 162 E N 2.269 122.431 120.200 -0.063 0.000 1.972 162 E HA 0.384 4.759 4.350 0.041 0.000 0.292 162 E C -0.470 176.069 176.600 -0.102 0.000 1.193 162 E CA 0.177 56.491 56.400 -0.144 0.000 1.228 162 E CB 0.679 30.363 29.700 -0.027 0.000 1.167 162 E HN 0.375 nan 8.360 nan 0.000 0.479 163 V N -2.136 117.677 119.914 -0.168 0.000 2.962 163 V HA 0.730 4.875 4.120 0.041 0.000 0.313 163 V C -0.211 175.801 176.094 -0.137 0.000 1.099 163 V CA -1.373 60.855 62.300 -0.121 0.000 0.971 163 V CB 1.908 33.676 31.823 -0.092 0.000 1.028 163 V HN 0.125 nan 8.190 nan 0.000 0.430 164 V N 0.579 120.451 119.914 -0.069 0.000 3.532 164 V HA -0.163 3.982 4.120 0.041 0.000 0.505 164 V C 0.507 176.610 176.094 0.016 0.000 0.682 164 V CA 0.818 63.114 62.300 -0.005 0.000 2.056 164 V CB -1.630 30.203 31.823 0.016 0.000 2.484 164 V HN 1.387 nan 8.190 nan 0.000 0.509 165 T N 5.962 120.556 114.554 0.066 0.000 2.934 165 T HA 0.182 4.557 4.350 0.041 0.000 0.306 165 T C 1.078 175.853 174.700 0.124 0.000 1.042 165 T CA 0.471 62.614 62.100 0.071 0.000 1.145 165 T CB 0.764 69.698 68.868 0.109 0.000 0.982 165 T HN 0.891 nan 8.240 nan 0.000 0.544 166 L N 3.643 124.879 121.223 0.022 0.000 1.997 166 L HA -0.126 4.239 4.340 0.041 0.000 0.216 166 L C 1.866 178.858 176.870 0.203 0.000 1.074 166 L CA 2.012 56.890 54.840 0.063 0.000 0.763 166 L CB -0.781 41.298 42.059 0.034 0.000 0.890 166 L HN 0.769 nan 8.230 nan 0.000 0.434 167 W N -1.120 120.142 121.300 -0.063 0.000 2.421 167 W HA -0.157 4.527 4.660 0.040 0.000 0.270 167 W C 1.850 178.114 176.519 -0.425 0.000 1.233 167 W CA 0.714 57.889 57.345 -0.283 0.000 1.226 167 W CB -1.134 28.026 29.460 -0.500 0.000 1.121 167 W HN 0.325 nan 8.180 nan 0.000 0.579 168 Y N -1.023 119.504 120.300 0.378 0.000 2.531 168 Y HA 0.265 4.842 4.550 0.045 0.000 0.249 168 Y C 1.189 177.305 175.900 0.361 0.000 1.168 168 Y CA -0.645 57.668 58.100 0.355 0.000 1.226 168 Y CB -0.290 38.306 38.460 0.228 0.000 1.177 168 Y HN -0.330 nan 8.280 nan 0.000 0.527 169 R N 1.839 122.512 120.500 0.289 0.000 2.265 169 R HA 0.603 4.967 4.340 0.041 0.000 0.314 169 R C 0.095 176.288 176.300 -0.178 0.000 1.053 169 R CA -0.316 55.829 56.100 0.074 0.000 0.931 169 R CB 0.536 30.832 30.300 -0.007 0.000 1.024 169 R HN 0.210 nan 8.270 nan 0.000 0.457 170 A N 6.125 128.717 122.820 -0.380 0.000 2.425 170 A HA 0.209 4.554 4.320 0.041 0.000 0.242 170 A C -1.577 175.624 177.584 -0.638 0.000 1.077 170 A CA -1.249 50.221 52.037 -0.945 0.000 0.781 170 A CB 0.132 18.863 19.000 -0.448 0.000 1.020 170 A HN 0.741 nan 8.150 nan 0.000 0.494 171 P HA -0.184 nan 4.420 nan 0.000 0.220 171 P C 0.977 178.376 177.300 0.165 0.000 1.148 171 P CA 1.465 64.471 63.100 -0.156 0.000 0.803 171 P CB 0.077 31.830 31.700 0.089 0.000 0.782 172 E N 0.511 120.830 120.200 0.198 0.000 2.208 172 E HA -0.106 4.268 4.350 0.041 0.000 0.193 172 E C 2.059 178.772 176.600 0.188 0.000 0.988 172 E CA 0.822 57.425 56.400 0.339 0.000 0.828 172 E CB -1.075 28.851 29.700 0.377 0.000 0.763 172 E HN 0.305 nan 8.360 nan 0.000 0.478 173 I N 1.073 121.676 120.570 0.056 0.000 2.193 173 I HA -0.216 3.979 4.170 0.041 0.000 0.240 173 I C 2.700 178.895 176.117 0.129 0.000 1.084 173 I CA 0.741 62.066 61.300 0.042 0.000 1.365 173 I CB -0.328 37.572 38.000 -0.167 0.000 1.064 173 I HN -0.016 nan 8.210 nan 0.000 0.410 174 L N 0.413 121.660 121.223 0.041 0.000 2.081 174 L HA -0.219 4.146 4.340 0.041 0.000 0.212 174 L C 2.164 179.113 176.870 0.132 0.000 1.080 174 L CA 1.384 56.260 54.840 0.061 0.000 0.754 174 L CB -0.435 41.605 42.059 -0.033 0.000 0.893 174 L HN 0.301 nan 8.230 nan 0.000 0.433 175 L N -0.581 120.734 121.223 0.154 0.000 2.592 175 L HA 0.183 4.548 4.340 0.041 0.000 0.227 175 L C 1.314 178.246 176.870 0.102 0.000 1.127 175 L CA 0.357 55.293 54.840 0.160 0.000 0.884 175 L CB -0.321 41.835 42.059 0.162 0.000 1.065 175 L HN 0.450 nan 8.230 nan 0.000 0.457 176 G N 0.609 109.478 108.800 0.115 0.000 2.176 176 G HA2 -0.315 3.669 3.960 0.041 0.000 0.252 176 G HA3 -0.315 3.669 3.960 0.041 0.000 0.252 176 G C 0.511 175.418 174.900 0.013 0.000 1.024 176 G CA 0.030 45.139 45.100 0.015 0.000 0.755 176 G HN 0.503 nan 8.290 nan 0.000 0.507 177 C N -0.874 118.478 119.300 0.086 0.000 2.502 177 C HA 0.358 4.842 4.460 0.041 0.000 0.404 177 C C 2.098 177.084 174.990 -0.007 0.000 1.409 177 C CA 0.469 59.527 59.018 0.068 0.000 1.648 177 C CB 0.390 28.240 27.740 0.184 0.000 2.571 177 C HN 0.662 nan 8.230 nan 0.000 0.601 178 K N 1.376 121.673 120.400 -0.172 0.000 2.103 178 K HA -0.106 4.239 4.320 0.041 0.000 0.207 178 K C -0.206 176.064 176.600 -0.550 0.000 1.048 178 K CA 1.423 57.438 56.287 -0.454 0.000 0.930 178 K CB -0.030 32.010 32.500 -0.767 0.000 0.716 178 K HN 0.827 nan 8.250 nan 0.000 0.444 179 Y N -0.509 119.783 120.300 -0.013 0.000 2.462 179 Y HA 0.312 4.886 4.550 0.041 0.000 0.346 179 Y C -0.638 175.292 175.900 0.049 0.000 0.976 179 Y CA -1.442 56.600 58.100 -0.097 0.000 1.044 179 Y CB 1.510 39.915 38.460 -0.091 0.000 1.230 179 Y HN 0.009 nan 8.280 nan 0.000 0.455 180 Y N -1.027 119.374 120.300 0.168 0.000 2.615 180 Y HA 0.884 5.459 4.550 0.041 0.000 0.341 180 Y C -0.510 175.431 175.900 0.069 0.000 1.089 180 Y CA -1.200 56.972 58.100 0.121 0.000 1.049 180 Y CB 1.830 40.361 38.460 0.118 0.000 1.296 180 Y HN 0.570 nan 8.280 nan 0.000 0.470 181 S N -0.755 115.082 115.700 0.228 0.000 3.576 181 S HA 0.238 4.732 4.470 0.041 0.000 0.321 181 S C 0.984 175.510 174.600 -0.123 0.000 1.174 181 S CA 0.059 58.222 58.200 -0.063 0.000 1.102 181 S CB 0.364 63.415 63.200 -0.250 0.000 1.467 181 S HN 1.167 nan 8.310 nan 0.000 0.701 182 T N 0.994 115.295 114.554 -0.422 0.000 2.822 182 T HA -0.053 4.322 4.350 0.041 0.000 0.270 182 T C 1.813 176.415 174.700 -0.164 0.000 1.064 182 T CA 1.852 63.618 62.100 -0.558 0.000 1.131 182 T CB -1.063 67.287 68.868 -0.863 0.000 0.858 182 T HN 0.814 nan 8.240 nan 0.000 0.483 183 A N 1.918 124.714 122.820 -0.040 0.000 1.986 183 A HA 0.005 4.350 4.320 0.041 0.000 0.220 183 A C 2.755 180.435 177.584 0.159 0.000 1.171 183 A CA 2.014 54.102 52.037 0.084 0.000 0.640 183 A CB -1.240 17.809 19.000 0.082 0.000 0.811 183 A HN 0.953 nan 8.150 nan 0.000 0.451 184 V N -1.857 118.134 119.914 0.129 0.000 2.407 184 V HA -0.235 3.909 4.120 0.041 0.000 0.248 184 V C 1.733 177.954 176.094 0.212 0.000 1.055 184 V CA 2.561 64.941 62.300 0.134 0.000 1.049 184 V CB -0.810 31.018 31.823 0.008 0.000 0.662 184 V HN 0.422 nan 8.190 nan 0.000 0.455 185 D N 0.373 120.901 120.400 0.214 0.000 2.149 185 D HA -0.014 4.651 4.640 0.041 0.000 0.201 185 D C 2.251 178.687 176.300 0.228 0.000 0.972 185 D CA 1.350 55.492 54.000 0.236 0.000 0.835 185 D CB -0.091 40.911 40.800 0.338 0.000 0.966 185 D HN 0.416 nan 8.370 nan 0.000 0.476 186 I N 0.578 121.300 120.570 0.253 0.000 2.226 186 I HA -0.229 3.966 4.170 0.041 0.000 0.245 186 I C 2.380 178.626 176.117 0.215 0.000 1.100 186 I CA 0.770 62.194 61.300 0.207 0.000 1.374 186 I CB -0.932 37.183 38.000 0.192 0.000 1.057 186 I HN 0.282 nan 8.210 nan 0.000 0.413 187 W N 2.161 123.525 121.300 0.106 0.000 2.333 187 W HA -0.264 4.420 4.660 0.041 0.000 0.316 187 W C 2.626 179.241 176.519 0.160 0.000 1.215 187 W CA 2.078 59.493 57.345 0.117 0.000 1.278 187 W CB -0.426 29.090 29.460 0.094 0.000 1.154 187 W HN 0.104 nan 8.180 nan 0.000 0.486 188 S N 1.194 117.133 115.700 0.399 0.000 2.365 188 S HA -0.253 4.242 4.470 0.041 0.000 0.225 188 S C 1.683 176.391 174.600 0.180 0.000 1.039 188 S CA 1.699 60.096 58.200 0.329 0.000 1.033 188 S CB -0.939 62.412 63.200 0.252 0.000 0.887 188 S HN 0.219 nan 8.310 nan 0.000 0.447 189 L N 1.954 123.244 121.223 0.112 0.000 2.093 189 L HA 0.066 4.431 4.340 0.041 0.000 0.208 189 L C 2.283 179.213 176.870 0.101 0.000 1.085 189 L CA 1.745 56.630 54.840 0.075 0.000 0.755 189 L CB -1.487 40.603 42.059 0.052 0.000 0.904 189 L HN 0.319 nan 8.230 nan 0.000 0.435 190 G N -1.352 107.475 108.800 0.044 0.000 2.421 190 G HA2 -0.281 3.704 3.960 0.041 0.000 0.216 190 G HA3 -0.281 3.704 3.960 0.041 0.000 0.216 190 G C 1.669 176.542 174.900 -0.045 0.000 1.171 190 G CA 1.018 46.120 45.100 0.003 0.000 0.775 190 G HN 0.507 nan 8.290 nan 0.000 0.543 191 C N 0.374 119.613 119.300 -0.102 0.000 2.413 191 C HA -0.026 4.459 4.460 0.041 0.000 0.276 191 C C 2.851 177.904 174.990 0.106 0.000 1.248 191 C CA 0.635 59.630 59.018 -0.038 0.000 1.742 191 C CB -1.028 26.783 27.740 0.119 0.000 2.017 191 C HN 0.476 nan 8.230 nan 0.000 0.481 192 I N -0.122 120.566 120.570 0.197 0.000 2.252 192 I HA -0.172 4.023 4.170 0.041 0.000 0.245 192 I C 2.439 178.683 176.117 0.213 0.000 1.102 192 I CA 1.264 62.680 61.300 0.192 0.000 1.385 192 I CB -0.549 37.515 38.000 0.106 0.000 1.064 192 I HN 0.242 nan 8.210 nan 0.000 0.414 193 F N 2.336 122.300 119.950 0.023 0.000 2.065 193 F HA -0.294 4.259 4.527 0.043 0.000 0.298 193 F C 2.496 178.282 175.800 -0.022 0.000 1.112 193 F CA 1.456 59.468 58.000 0.019 0.000 1.212 193 F CB -1.028 37.963 39.000 -0.016 0.000 0.975 193 F HN 0.055 nan 8.300 nan 0.000 0.476 194 A N -0.044 122.690 122.820 -0.143 0.000 1.892 194 A HA -0.297 4.048 4.320 0.041 0.000 0.218 194 A C 2.291 179.780 177.584 -0.158 0.000 1.188 194 A CA 2.003 53.855 52.037 -0.310 0.000 0.631 194 A CB -1.210 17.568 19.000 -0.369 0.000 0.822 194 A HN 0.592 nan 8.150 nan 0.000 0.447 195 E N -0.849 119.321 120.200 -0.050 0.000 2.153 195 E HA -0.159 4.216 4.350 0.041 0.000 0.194 195 E C 2.027 178.658 176.600 0.052 0.000 0.988 195 E CA 1.139 57.539 56.400 0.001 0.000 0.811 195 E CB -0.183 29.574 29.700 0.095 0.000 0.746 195 E HN 0.680 nan 8.360 nan 0.000 0.466 196 M N -0.193 119.478 119.600 0.119 0.000 2.175 196 M HA -0.144 4.361 4.480 0.041 0.000 0.264 196 M C 2.162 178.526 176.300 0.108 0.000 1.063 196 M CA 0.904 56.305 55.300 0.168 0.000 1.119 196 M CB 0.127 32.895 32.600 0.280 0.000 1.377 196 M HN 0.088 nan 8.290 nan 0.000 0.415 197 V N -0.145 119.797 119.914 0.047 0.000 2.548 197 V HA -0.172 3.973 4.120 0.041 0.000 0.249 197 V C 2.396 178.462 176.094 -0.047 0.000 1.055 197 V CA 2.148 64.441 62.300 -0.011 0.000 1.065 197 V CB -0.932 30.827 31.823 -0.107 0.000 0.681 197 V HN 0.634 nan 8.190 nan 0.000 0.462 198 T N -3.813 110.699 114.554 -0.069 0.000 2.990 198 T HA 0.137 4.511 4.350 0.041 0.000 0.250 198 T C 1.165 175.831 174.700 -0.058 0.000 1.041 198 T CA 0.166 62.216 62.100 -0.083 0.000 1.010 198 T CB 0.053 68.842 68.868 -0.132 0.000 1.003 198 T HN 0.337 nan 8.240 nan 0.000 0.499 199 R N 0.755 121.238 120.500 -0.028 0.000 3.953 199 R HA -0.163 4.201 4.340 0.041 0.000 0.340 199 R C -0.013 176.277 176.300 -0.016 0.000 1.195 199 R CA 1.323 57.418 56.100 -0.009 0.000 0.929 199 R CB -1.628 28.659 30.300 -0.023 0.000 1.402 199 R HN 0.807 nan 8.270 nan 0.000 0.540 200 R N -0.623 119.846 120.500 -0.052 0.000 2.750 200 R HA 0.759 5.123 4.340 0.041 0.000 0.281 200 R C -0.586 175.637 176.300 -0.128 0.000 0.972 200 R CA -0.334 55.718 56.100 -0.080 0.000 0.912 200 R CB 1.656 31.884 30.300 -0.120 0.000 1.187 200 R HN 0.044 nan 8.270 nan 0.000 0.464 201 A N 2.837 125.560 122.820 -0.162 0.000 2.511 201 A HA 0.057 4.402 4.320 0.041 0.000 0.242 201 A C 0.901 178.237 177.584 -0.414 0.000 1.069 201 A CA -0.547 51.336 52.037 -0.258 0.000 0.763 201 A CB 0.245 18.971 19.000 -0.457 0.000 1.001 201 A HN 0.809 nan 8.150 nan 0.000 0.498 202 L N 2.178 123.122 121.223 -0.465 0.000 2.046 202 L HA 0.090 4.455 4.340 0.041 0.000 0.208 202 L C 0.085 176.442 176.870 -0.855 0.000 1.077 202 L CA 1.902 56.298 54.840 -0.739 0.000 0.747 202 L CB -0.360 41.116 42.059 -0.973 0.000 0.896 202 L HN 0.603 nan 8.230 nan 0.000 0.432 203 F N 0.817 120.543 119.950 -0.374 0.000 2.660 203 F HA 0.393 4.945 4.527 0.041 0.000 0.352 203 F C -2.143 173.274 175.800 -0.639 0.000 1.257 203 F CA -2.576 55.208 58.000 -0.361 0.000 1.200 203 F CB 0.432 39.331 39.000 -0.168 0.000 1.473 203 F HN -0.002 nan 8.300 nan 0.000 0.561 204 P HA 0.182 nan 4.420 nan 0.000 0.219 204 P C 0.589 177.546 177.300 -0.572 0.000 1.832 204 P CA 0.233 62.413 63.100 -1.534 0.000 1.014 204 P CB 0.469 31.350 31.700 -1.365 0.000 1.939 205 G N 1.926 110.609 108.800 -0.196 0.000 2.606 205 G HA2 0.192 4.176 3.960 0.041 0.000 0.252 205 G HA3 0.192 4.176 3.960 0.041 0.000 0.252 205 G C 0.423 175.472 174.900 0.249 0.000 1.206 205 G CA -0.378 44.752 45.100 0.049 0.000 0.861 205 G HN 0.303 nan 8.290 nan 0.000 0.561 206 D N -2.552 117.920 120.400 0.120 0.000 2.469 206 D HA 0.158 4.822 4.640 0.041 0.000 0.213 206 D C 0.706 177.033 176.300 0.046 0.000 1.135 206 D CA 0.339 54.409 54.000 0.117 0.000 0.834 206 D CB 0.275 41.130 40.800 0.092 0.000 1.009 206 D HN 0.498 nan 8.370 nan 0.000 0.507 207 S N -1.524 114.182 115.700 0.009 0.000 2.615 207 S HA 0.318 4.813 4.470 0.041 0.000 0.269 207 S C 0.438 174.997 174.600 -0.069 0.000 1.161 207 S CA -0.804 57.377 58.200 -0.033 0.000 0.817 207 S CB 1.517 64.683 63.200 -0.057 0.000 1.131 207 S HN -0.133 nan 8.310 nan 0.000 0.467 208 E N 0.068 120.220 120.200 -0.081 0.000 2.110 208 E HA -0.082 4.293 4.350 0.041 0.000 0.193 208 E C 1.385 177.852 176.600 -0.222 0.000 0.988 208 E CA 1.254 57.588 56.400 -0.109 0.000 0.804 208 E CB -0.210 29.453 29.700 -0.062 0.000 0.745 208 E HN 0.534 nan 8.360 nan 0.000 0.458 209 I N 1.242 121.643 120.570 -0.283 0.000 2.406 209 I HA -0.176 4.019 4.170 0.041 0.000 0.249 209 I C 2.153 177.872 176.117 -0.663 0.000 1.122 209 I CA 1.193 62.155 61.300 -0.564 0.000 1.431 209 I CB -0.861 36.803 38.000 -0.561 0.000 1.087 209 I HN 0.083 nan 8.210 nan 0.000 0.424 210 D N 0.719 120.900 120.400 -0.365 0.000 2.123 210 D HA -0.277 4.387 4.640 0.041 0.000 0.196 210 D C 2.151 178.329 176.300 -0.202 0.000 0.992 210 D CA 1.480 55.346 54.000 -0.223 0.000 0.833 210 D CB 0.140 40.878 40.800 -0.105 0.000 0.954 210 D HN 0.142 nan 8.370 nan 0.000 0.455 211 Q N -0.339 119.347 119.800 -0.190 0.000 2.020 211 Q HA -0.107 4.258 4.340 0.041 0.000 0.202 211 Q C 2.068 177.882 176.000 -0.310 0.000 0.982 211 Q CA 1.215 56.916 55.803 -0.171 0.000 0.838 211 Q CB -0.700 27.980 28.738 -0.097 0.000 0.899 211 Q HN 0.389 nan 8.270 nan 0.000 0.423 212 L N -0.504 120.463 121.223 -0.428 0.000 2.012 212 L HA -0.134 4.230 4.340 0.041 0.000 0.210 212 L C 1.936 178.320 176.870 -0.810 0.000 1.073 212 L CA 1.727 56.151 54.840 -0.693 0.000 0.748 212 L CB -0.661 40.930 42.059 -0.781 0.000 0.891 212 L HN 0.271 nan 8.230 nan 0.000 0.431 213 F N -0.121 119.410 119.950 -0.698 0.000 2.186 213 F HA -0.074 4.478 4.527 0.041 0.000 0.299 213 F C 2.613 178.097 175.800 -0.528 0.000 1.090 213 F CA 0.892 58.573 58.000 -0.532 0.000 1.307 213 F CB -1.051 37.807 39.000 -0.237 0.000 1.019 213 F HN 0.112 nan 8.300 nan 0.000 0.489 214 R N 0.306 120.687 120.500 -0.197 0.000 2.083 214 R HA -0.165 4.199 4.340 0.041 0.000 0.237 214 R C 2.277 178.492 176.300 -0.142 0.000 1.137 214 R CA 1.714 57.715 56.100 -0.164 0.000 0.951 214 R CB -0.658 29.605 30.300 -0.062 0.000 0.851 214 R HN 0.236 nan 8.270 nan 0.000 0.434 215 I N 0.102 120.475 120.570 -0.330 0.000 2.163 215 I HA -0.302 3.893 4.170 0.041 0.000 0.243 215 I C 1.907 178.114 176.117 0.149 0.000 1.085 215 I CA 1.263 62.336 61.300 -0.380 0.000 1.347 215 I CB -0.320 37.415 38.000 -0.442 0.000 1.044 215 I HN 0.059 nan 8.210 nan 0.000 0.408 216 F N 1.141 121.098 119.950 0.011 0.000 2.171 216 F HA -0.131 4.421 4.527 0.041 0.000 0.300 216 F C 2.631 178.396 175.800 -0.060 0.000 1.090 216 F CA 1.178 59.244 58.000 0.111 0.000 1.293 216 F CB -1.150 37.960 39.000 0.183 0.000 1.013 216 F HN 0.022 nan 8.300 nan 0.000 0.486 217 R N -0.764 119.588 120.500 -0.246 0.000 2.189 217 R HA -0.074 4.291 4.340 0.041 0.000 0.223 217 R C 1.906 178.146 176.300 -0.099 0.000 1.092 217 R CA 1.568 57.400 56.100 -0.448 0.000 0.989 217 R CB -0.561 29.297 30.300 -0.738 0.000 0.876 217 R HN 0.229 nan 8.270 nan 0.000 0.457 218 T N 0.421 115.001 114.554 0.044 0.000 2.939 218 T HA 0.121 4.495 4.350 0.041 0.000 0.254 218 T C 1.541 176.333 174.700 0.154 0.000 1.041 218 T CA 0.668 62.833 62.100 0.109 0.000 1.142 218 T CB 0.262 69.308 68.868 0.296 0.000 0.874 218 T HN 0.110 nan 8.240 nan 0.000 0.452 219 L N 0.162 121.534 121.223 0.248 0.000 2.858 219 L HA 0.439 4.804 4.340 0.041 0.000 0.251 219 L C 0.945 178.048 176.870 0.387 0.000 1.149 219 L CA -0.396 54.620 54.840 0.295 0.000 0.955 219 L CB 0.225 42.398 42.059 0.191 0.000 1.289 219 L HN 0.389 nan 8.230 nan 0.000 0.542 220 G N 0.574 109.583 108.800 0.348 0.000 2.705 220 G HA2 -0.196 3.789 3.960 0.041 0.000 0.686 220 G HA3 -0.196 3.789 3.960 0.041 0.000 0.686 220 G C -0.276 174.780 174.900 0.260 0.000 1.285 220 G CA -0.779 44.505 45.100 0.307 0.000 0.800 220 G HN -0.059 nan 8.290 nan 0.000 0.611 221 T N 4.751 119.355 114.554 0.084 0.000 2.799 221 T HA 0.488 4.863 4.350 0.041 0.000 0.296 221 T C -1.367 173.124 174.700 -0.349 0.000 0.947 221 T CA 0.071 61.929 62.100 -0.403 0.000 1.141 221 T CB 1.160 69.829 68.868 -0.330 0.000 0.891 221 T HN 0.636 nan 8.240 nan 0.000 0.533 222 P HA 0.274 nan 4.420 nan 0.000 0.275 222 P C -0.833 176.336 177.300 -0.218 0.000 1.228 222 P CA -0.435 62.414 63.100 -0.417 0.000 0.786 222 P CB 0.803 32.104 31.700 -0.664 0.000 0.927 223 D N 0.116 120.447 120.400 -0.115 0.000 2.654 223 D HA 0.163 4.828 4.640 0.041 0.000 0.255 223 D C 0.850 177.101 176.300 -0.081 0.000 1.101 223 D CA -0.621 53.315 54.000 -0.107 0.000 1.116 223 D CB 0.330 41.092 40.800 -0.063 0.000 1.348 223 D HN 0.133 nan 8.370 nan 0.000 0.609 224 E N -0.515 119.626 120.200 -0.099 0.000 2.265 224 E HA -0.052 4.323 4.350 0.041 0.000 0.196 224 E C 1.959 178.561 176.600 0.002 0.000 0.996 224 E CA 0.551 56.907 56.400 -0.073 0.000 0.832 224 E CB -0.071 29.574 29.700 -0.091 0.000 0.756 224 E HN 0.342 nan 8.360 nan 0.000 0.491 225 V N 1.101 121.022 119.914 0.011 0.000 2.283 225 V HA -0.182 3.963 4.120 0.041 0.000 0.243 225 V C 2.602 178.740 176.094 0.073 0.000 1.039 225 V CA 1.646 63.969 62.300 0.038 0.000 1.016 225 V CB -0.609 31.230 31.823 0.028 0.000 0.650 225 V HN 0.230 nan 8.190 nan 0.000 0.449 226 V N -2.403 117.558 119.914 0.078 0.000 2.548 226 V HA -0.073 4.072 4.120 0.041 0.000 0.249 226 V C 0.699 176.909 176.094 0.192 0.000 1.055 226 V CA 1.239 63.603 62.300 0.107 0.000 1.065 226 V CB 0.044 31.925 31.823 0.096 0.000 0.681 226 V HN 0.650 nan 8.190 nan 0.000 0.462 227 W N 2.185 123.462 121.300 -0.039 0.000 2.409 227 W HA 0.584 5.270 4.660 0.042 0.000 0.285 227 W C -3.283 173.210 176.519 -0.043 0.000 1.030 227 W CA -3.351 53.981 57.345 -0.022 0.000 1.330 227 W CB 0.590 30.017 29.460 -0.056 0.000 1.236 227 W HN 0.128 nan 8.180 nan 0.000 0.341 228 P HA 0.231 nan 4.420 nan 0.000 0.262 228 P C 0.892 178.201 177.300 0.015 0.000 1.182 228 P CA 2.482 65.639 63.100 0.095 0.000 0.761 228 P CB 0.804 32.568 31.700 0.108 0.000 0.795 229 G N 1.809 110.530 108.800 -0.132 0.000 2.213 229 G HA2 -0.313 3.672 3.960 0.041 0.000 0.236 229 G HA3 -0.313 3.672 3.960 0.041 0.000 0.236 229 G C 1.036 175.672 174.900 -0.440 0.000 0.991 229 G CA 0.155 45.126 45.100 -0.215 0.000 0.629 229 G HN 0.505 nan 8.290 nan 0.000 0.517 230 V N 1.976 121.496 119.914 -0.657 0.000 2.392 230 V HA -0.121 4.024 4.120 0.041 0.000 0.249 230 V C 3.043 178.602 176.094 -0.892 0.000 1.059 230 V CA 3.979 65.707 62.300 -0.953 0.000 1.051 230 V CB -0.527 30.698 31.823 -0.996 0.000 0.658 230 V HN 1.162 nan 8.190 nan 0.000 0.455 231 T N -2.115 111.900 114.554 -0.898 0.000 3.113 231 T HA -0.047 4.328 4.350 0.041 0.000 0.263 231 T C 1.401 175.746 174.700 -0.592 0.000 1.143 231 T CA 1.179 62.564 62.100 -1.192 0.000 1.090 231 T CB -0.353 68.051 68.868 -0.773 0.000 0.922 231 T HN 0.712 nan 8.240 nan 0.000 0.521 232 S N -0.116 115.353 115.700 -0.385 0.000 2.578 232 S HA 0.424 4.918 4.470 0.041 0.000 0.231 232 S C 0.532 175.041 174.600 -0.151 0.000 0.994 232 S CA -0.818 57.261 58.200 -0.201 0.000 0.956 232 S CB -0.543 62.565 63.200 -0.155 0.000 0.870 232 S HN 0.438 nan 8.310 nan 0.000 0.494 233 M N 2.031 121.519 119.600 -0.185 0.000 2.252 233 M HA 0.197 4.701 4.480 0.041 0.000 0.333 233 M C -1.675 174.607 176.300 -0.031 0.000 1.111 233 M CA -1.534 53.699 55.300 -0.112 0.000 1.140 233 M CB 0.005 32.514 32.600 -0.152 0.000 1.538 233 M HN -0.053 nan 8.290 nan 0.000 0.448 234 P HA -0.173 nan 4.420 nan 0.000 0.216 234 P C 0.129 177.418 177.300 -0.018 0.000 1.150 234 P CA 1.412 64.488 63.100 -0.041 0.000 0.843 234 P CB 0.186 31.846 31.700 -0.067 0.000 0.787 235 D N -3.427 116.985 120.400 0.019 0.000 2.440 235 D HA 0.049 4.713 4.640 0.041 0.000 0.216 235 D C 0.036 176.391 176.300 0.092 0.000 1.150 235 D CA -0.318 53.707 54.000 0.041 0.000 0.832 235 D CB -0.285 40.550 40.800 0.058 0.000 0.992 235 D HN 0.197 nan 8.370 nan 0.000 0.502 236 Y N 2.243 122.516 120.300 -0.046 0.000 2.425 236 Y HA 0.150 4.725 4.550 0.041 0.000 0.331 236 Y C -0.086 175.543 175.900 -0.452 0.000 1.157 236 Y CA 0.021 58.035 58.100 -0.142 0.000 1.372 236 Y CB 0.476 38.858 38.460 -0.130 0.000 1.253 236 Y HN -0.344 nan 8.280 nan 0.000 0.536 237 K N 7.897 127.232 120.400 -1.775 0.000 2.345 237 K HA 0.283 4.627 4.320 0.041 0.000 0.255 237 K C -2.208 173.676 176.600 -1.194 0.000 0.934 237 K CA -1.903 53.656 56.287 -1.213 0.000 0.801 237 K CB 1.861 33.809 32.500 -0.920 0.000 1.137 237 K HN 0.341 nan 8.250 nan 0.000 0.424 238 P HA -0.213 nan 4.420 nan 0.000 0.221 238 P C 0.930 178.126 177.300 -0.175 0.000 1.145 238 P CA 1.211 64.212 63.100 -0.164 0.000 0.795 238 P CB 0.142 31.806 31.700 -0.059 0.000 0.775 239 S N -2.159 113.415 115.700 -0.209 0.000 2.515 239 S HA -0.051 4.444 4.470 0.041 0.000 0.231 239 S C 0.730 175.356 174.600 0.043 0.000 0.987 239 S CA -0.155 58.004 58.200 -0.068 0.000 0.936 239 S CB -1.196 61.994 63.200 -0.017 0.000 0.766 239 S HN -0.153 nan 8.310 nan 0.000 0.528 240 F N 3.780 123.668 119.950 -0.103 0.000 2.604 240 F HA 0.286 4.838 4.527 0.041 0.000 0.393 240 F C -2.092 173.558 175.800 -0.250 0.000 1.043 240 F CA -2.600 55.361 58.000 -0.064 0.000 1.227 240 F CB -0.948 38.048 39.000 -0.006 0.000 1.016 240 F HN 0.075 nan 8.300 nan 0.000 0.556 241 P HA -0.019 nan 4.420 nan 0.000 0.267 241 P C -0.458 176.487 177.300 -0.591 0.000 1.200 241 P CA 0.023 62.698 63.100 -0.708 0.000 0.772 241 P CB 0.481 31.283 31.700 -1.497 0.000 0.855 242 K N 3.030 123.147 120.400 -0.472 0.000 2.290 242 K HA 0.198 4.543 4.320 0.041 0.000 0.250 242 K C -0.366 176.101 176.600 -0.221 0.000 1.092 242 K CA -0.107 56.033 56.287 -0.245 0.000 1.006 242 K CB 0.147 32.558 32.500 -0.148 0.000 1.549 242 K HN 0.525 nan 8.250 nan 0.000 0.436 243 W N 1.302 122.564 121.300 -0.063 0.000 2.238 243 W HA 0.223 4.908 4.660 0.042 0.000 0.321 243 W C 0.790 177.310 176.519 0.003 0.000 1.293 243 W CA -0.866 56.469 57.345 -0.017 0.000 1.204 243 W CB 0.619 30.091 29.460 0.020 0.000 1.167 243 W HN 0.401 nan 8.180 nan 0.000 0.553 244 A N 4.064 127.018 122.820 0.224 0.000 2.466 244 A HA 0.133 4.477 4.320 0.041 0.000 0.238 244 A C 0.405 178.100 177.584 0.185 0.000 1.074 244 A CA -0.180 51.952 52.037 0.157 0.000 0.774 244 A CB 0.151 19.221 19.000 0.118 0.000 1.015 244 A HN 0.679 nan 8.150 nan 0.000 0.498 245 R N 1.336 121.928 120.500 0.153 0.000 2.210 245 R HA 0.183 4.548 4.340 0.041 0.000 0.338 245 R C 0.578 176.956 176.300 0.129 0.000 1.062 245 R CA -0.194 56.004 56.100 0.163 0.000 0.902 245 R CB 0.273 30.672 30.300 0.164 0.000 1.050 245 R HN 0.909 nan 8.270 nan 0.000 0.461 246 Q N 2.479 122.348 119.800 0.115 0.000 2.492 246 Q HA 0.014 4.379 4.340 0.041 0.000 0.238 246 Q C -0.522 175.530 176.000 0.087 0.000 1.045 246 Q CA -0.645 55.204 55.803 0.077 0.000 0.934 246 Q CB 0.524 29.285 28.738 0.037 0.000 1.276 246 Q HN 0.474 nan 8.270 nan 0.000 0.521 247 D N 0.618 121.055 120.400 0.062 0.000 2.520 247 D HA -0.155 4.510 4.640 0.041 0.000 0.243 247 D C -0.129 176.216 176.300 0.074 0.000 1.160 247 D CA 0.123 54.166 54.000 0.072 0.000 0.877 247 D CB 0.158 40.980 40.800 0.036 0.000 1.150 247 D HN 0.645 nan 8.370 nan 0.000 0.494 248 F N 3.163 123.108 119.950 -0.008 0.000 2.333 248 F HA -0.200 4.351 4.527 0.040 0.000 0.300 248 F C 2.442 178.207 175.800 -0.058 0.000 1.083 248 F CA 1.602 59.584 58.000 -0.030 0.000 1.395 248 F CB -0.119 38.865 39.000 -0.027 0.000 1.056 248 F HN 0.488 nan 8.300 nan 0.000 0.529 249 S N -0.596 115.114 115.700 0.017 0.000 2.442 249 S HA -0.175 4.320 4.470 0.041 0.000 0.236 249 S C 1.817 176.311 174.600 -0.177 0.000 1.007 249 S CA 0.789 58.949 58.200 -0.067 0.000 0.965 249 S CB -0.459 62.737 63.200 -0.006 0.000 0.773 249 S HN 0.316 nan 8.310 nan 0.000 0.504 250 K N 1.002 121.288 120.400 -0.190 0.000 2.418 250 K HA 0.239 4.584 4.320 0.041 0.000 0.195 250 K C 1.938 178.364 176.600 -0.289 0.000 1.035 250 K CA 0.452 56.624 56.287 -0.193 0.000 1.003 250 K CB -0.499 31.926 32.500 -0.125 0.000 0.793 250 K HN 0.388 nan 8.250 nan 0.000 0.494 251 V N 0.847 120.476 119.914 -0.475 0.000 2.307 251 V HA -0.115 4.029 4.120 0.041 0.000 0.245 251 V C 1.225 177.033 176.094 -0.476 0.000 1.045 251 V CA 1.176 63.138 62.300 -0.563 0.000 1.024 251 V CB -0.031 31.213 31.823 -0.966 0.000 0.651 251 V HN -0.091 nan 8.190 nan 0.000 0.449 252 V N 0.863 120.493 119.914 -0.474 0.000 2.383 252 V HA 0.262 4.406 4.120 0.041 0.000 0.264 252 V C -1.778 174.151 176.094 -0.275 0.000 1.001 252 V CA -0.846 61.232 62.300 -0.369 0.000 0.828 252 V CB 0.959 32.526 31.823 -0.427 0.000 1.069 252 V HN 0.313 nan 8.190 nan 0.000 0.451 253 P HA -0.100 nan 4.420 nan 0.000 0.217 253 P C -1.256 175.972 177.300 -0.120 0.000 1.151 253 P CA 1.549 64.557 63.100 -0.154 0.000 0.849 253 P CB -0.617 31.007 31.700 -0.126 0.000 0.787 254 P HA -0.057 nan 4.420 nan 0.000 0.225 254 P C 0.230 177.492 177.300 -0.063 0.000 1.148 254 P CA 0.624 63.678 63.100 -0.077 0.000 0.779 254 P CB -0.267 31.391 31.700 -0.069 0.000 0.780 255 L N 1.024 122.182 121.223 -0.108 0.000 2.455 255 L HA 0.032 4.397 4.340 0.041 0.000 0.272 255 L C 1.040 177.894 176.870 -0.028 0.000 1.174 255 L CA -0.508 54.280 54.840 -0.087 0.000 0.869 255 L CB -0.060 41.886 42.059 -0.189 0.000 1.130 255 L HN 0.055 nan 8.230 nan 0.000 0.474 256 D N 0.989 121.409 120.400 0.032 0.000 2.414 256 D HA -0.044 4.621 4.640 0.041 0.000 0.259 256 D C 0.890 177.222 176.300 0.054 0.000 1.269 256 D CA -0.434 53.598 54.000 0.054 0.000 1.028 256 D CB 0.480 41.337 40.800 0.094 0.000 1.093 256 D HN 0.589 nan 8.370 nan 0.000 0.545 257 E N -0.816 119.423 120.200 0.065 0.000 2.058 257 E HA -0.253 4.122 4.350 0.041 0.000 0.194 257 E C 1.073 177.728 176.600 0.092 0.000 0.997 257 E CA 1.445 57.885 56.400 0.067 0.000 0.801 257 E CB -0.001 29.735 29.700 0.059 0.000 0.746 257 E HN 0.413 nan 8.360 nan 0.000 0.450 258 D N -0.617 119.869 120.400 0.143 0.000 2.123 258 D HA -0.079 4.586 4.640 0.041 0.000 0.200 258 D C 1.825 178.153 176.300 0.047 0.000 0.976 258 D CA 1.239 55.384 54.000 0.242 0.000 0.831 258 D CB -0.595 40.415 40.800 0.350 0.000 0.974 258 D HN 0.357 nan 8.370 nan 0.000 0.469 259 G N 1.174 109.923 108.800 -0.084 0.000 2.418 259 G HA2 -0.296 3.689 3.960 0.041 0.000 0.217 259 G HA3 -0.296 3.689 3.960 0.041 0.000 0.217 259 G C 1.615 176.347 174.900 -0.280 0.000 1.158 259 G CA 0.956 45.731 45.100 -0.541 0.000 0.771 259 G HN 0.330 nan 8.290 nan 0.000 0.545 260 R N 0.271 120.715 120.500 -0.093 0.000 2.092 260 R HA 0.025 4.389 4.340 0.041 0.000 0.231 260 R C 2.445 178.756 176.300 0.019 0.000 1.119 260 R CA 1.880 58.014 56.100 0.057 0.000 0.970 260 R CB -0.757 29.622 30.300 0.130 0.000 0.864 260 R HN 0.275 nan 8.270 nan 0.000 0.440 261 S N 0.708 116.401 115.700 -0.012 0.000 2.353 261 S HA -0.153 4.341 4.470 0.041 0.000 0.222 261 S C 1.924 176.462 174.600 -0.102 0.000 1.035 261 S CA 1.326 59.527 58.200 0.002 0.000 1.025 261 S CB -0.320 63.001 63.200 0.202 0.000 0.902 261 S HN 0.418 nan 8.310 nan 0.000 0.440 262 L N 1.262 122.290 121.223 -0.324 0.000 2.027 262 L HA 0.144 4.508 4.340 0.041 0.000 0.206 262 L C 2.199 178.979 176.870 -0.151 0.000 1.074 262 L CA 1.732 56.282 54.840 -0.484 0.000 0.745 262 L CB -1.084 40.478 42.059 -0.829 0.000 0.898 262 L HN 0.461 nan 8.230 nan 0.000 0.433 263 L N -0.371 120.826 121.223 -0.043 0.000 2.042 263 L HA -0.193 4.172 4.340 0.041 0.000 0.210 263 L C 2.769 179.621 176.870 -0.031 0.000 1.076 263 L CA 2.161 57.027 54.840 0.043 0.000 0.749 263 L CB -0.925 41.109 42.059 -0.041 0.000 0.893 263 L HN 0.611 nan 8.230 nan 0.000 0.432 264 S N -1.413 114.108 115.700 -0.298 0.000 2.383 264 S HA -0.282 4.213 4.470 0.041 0.000 0.229 264 S C 1.868 176.309 174.600 -0.265 0.000 1.030 264 S CA 1.447 59.204 58.200 -0.738 0.000 1.002 264 S CB -0.695 61.861 63.200 -1.073 0.000 0.829 264 S HN 0.703 nan 8.310 nan 0.000 0.467 265 Q N 0.277 119.989 119.800 -0.146 0.000 2.245 265 Q HA 0.174 4.539 4.340 0.041 0.000 0.201 265 Q C 2.262 178.260 176.000 -0.002 0.000 0.955 265 Q CA 1.219 56.988 55.803 -0.056 0.000 0.870 265 Q CB -0.317 28.397 28.738 -0.040 0.000 0.945 265 Q HN 0.641 nan 8.270 nan 0.000 0.461 266 M N -0.073 119.521 119.600 -0.008 0.000 2.254 266 M HA -0.075 4.429 4.480 0.041 0.000 0.265 266 M C 1.271 177.563 176.300 -0.012 0.000 1.066 266 M CA 1.187 56.497 55.300 0.017 0.000 1.123 266 M CB 0.183 32.798 32.600 0.025 0.000 1.388 266 M HN 0.138 nan 8.290 nan 0.000 0.425 267 L N -1.176 119.995 121.223 -0.086 0.000 2.741 267 L HA 0.166 4.531 4.340 0.041 0.000 0.237 267 L C 0.240 177.122 176.870 0.020 0.000 1.178 267 L CA -0.495 54.214 54.840 -0.219 0.000 0.973 267 L CB -0.725 41.139 42.059 -0.326 0.000 1.255 267 L HN 0.161 nan 8.230 nan 0.000 0.498 268 H N -0.971 118.083 119.070 -0.027 0.000 3.001 268 H HA -0.071 4.510 4.556 0.041 0.000 0.334 268 H C 0.721 176.046 175.328 -0.006 0.000 1.034 268 H CA 0.681 56.709 56.048 -0.032 0.000 1.420 268 H CB 0.569 30.313 29.762 -0.030 0.000 1.405 268 H HN 0.017 nan 8.280 nan 0.000 0.593 269 Y N 1.370 121.499 120.300 -0.285 0.000 2.114 269 Y HA -0.179 4.396 4.550 0.042 0.000 0.284 269 Y C 1.360 176.646 175.900 -1.023 0.000 1.143 269 Y CA 1.864 59.692 58.100 -0.454 0.000 1.135 269 Y CB -0.173 38.103 38.460 -0.308 0.000 0.980 269 Y HN 0.662 nan 8.280 nan 0.000 0.499 270 D N 1.186 121.192 120.400 -0.656 0.000 2.346 270 D HA 0.012 4.676 4.640 0.041 0.000 0.260 270 D C -1.876 174.277 176.300 -0.245 0.000 1.252 270 D CA -1.915 51.624 54.000 -0.769 0.000 0.895 270 D CB 1.114 41.786 40.800 -0.213 0.000 1.097 270 D HN 0.064 nan 8.370 nan 0.000 0.489 271 P HA -0.141 nan 4.420 nan 0.000 0.220 271 P C 1.113 178.431 177.300 0.030 0.000 1.148 271 P CA 0.684 63.771 63.100 -0.022 0.000 0.803 271 P CB 0.314 32.044 31.700 0.051 0.000 0.782 272 N N -0.010 118.715 118.700 0.043 0.000 2.205 272 N HA -0.151 4.614 4.740 0.041 0.000 0.186 272 N C 1.348 176.875 175.510 0.027 0.000 1.015 272 N CA 1.304 54.385 53.050 0.051 0.000 0.862 272 N CB -0.236 38.297 38.487 0.077 0.000 0.986 272 N HN -0.047 nan 8.380 nan 0.000 0.429 273 K N 0.016 120.431 120.400 0.024 0.000 2.355 273 K HA 0.116 4.460 4.320 0.041 0.000 0.198 273 K C 0.221 176.694 176.600 -0.212 0.000 1.039 273 K CA -0.187 56.052 56.287 -0.079 0.000 1.075 273 K CB 0.438 32.904 32.500 -0.056 0.000 0.870 273 K HN 0.174 nan 8.250 nan 0.000 0.540 274 R N 1.695 122.170 120.500 -0.042 0.000 2.570 274 R HA 0.107 4.472 4.340 0.041 0.000 0.277 274 R C 0.137 176.433 176.300 -0.006 0.000 1.039 274 R CA -0.071 56.031 56.100 0.004 0.000 1.065 274 R CB 0.207 30.577 30.300 0.116 0.000 0.964 274 R HN 0.050 nan 8.270 nan 0.000 0.428 275 I N 3.378 123.945 120.570 -0.004 0.000 2.815 275 I HA -0.101 4.093 4.170 0.041 0.000 0.291 275 I C 0.327 176.487 176.117 0.072 0.000 1.209 275 I CA 0.561 61.878 61.300 0.028 0.000 1.431 275 I CB 0.716 38.744 38.000 0.047 0.000 1.351 275 I HN 0.815 nan 8.210 nan 0.000 0.585 276 S N 5.829 121.578 115.700 0.081 0.000 2.617 276 S HA 0.384 4.879 4.470 0.041 0.000 0.269 276 S C 1.059 175.736 174.600 0.128 0.000 1.292 276 S CA -0.210 58.059 58.200 0.114 0.000 1.010 276 S CB 1.693 64.957 63.200 0.107 0.000 0.944 276 S HN 0.811 nan 8.310 nan 0.000 0.536 277 A N 1.938 124.849 122.820 0.151 0.000 1.908 277 A HA -0.126 4.219 4.320 0.041 0.000 0.218 277 A C 2.167 179.799 177.584 0.079 0.000 1.181 277 A CA 1.968 54.065 52.037 0.099 0.000 0.627 277 A CB -1.075 17.961 19.000 0.061 0.000 0.818 277 A HN 0.978 nan 8.150 nan 0.000 0.445 278 K N -0.404 120.052 120.400 0.093 0.000 2.020 278 K HA -0.165 4.179 4.320 0.041 0.000 0.212 278 K C 2.124 178.781 176.600 0.095 0.000 1.050 278 K CA 1.624 57.959 56.287 0.081 0.000 0.929 278 K CB -0.373 32.179 32.500 0.088 0.000 0.714 278 K HN 0.388 nan 8.250 nan 0.000 0.443 279 A N 0.548 123.432 122.820 0.107 0.000 1.930 279 A HA -0.038 4.307 4.320 0.041 0.000 0.217 279 A C 2.270 179.959 177.584 0.175 0.000 1.175 279 A CA 1.692 53.802 52.037 0.122 0.000 0.627 279 A CB -0.753 18.307 19.000 0.101 0.000 0.815 279 A HN 0.484 nan 8.150 nan 0.000 0.443 280 A N -0.135 122.796 122.820 0.186 0.000 2.019 280 A HA -0.025 4.319 4.320 0.041 0.000 0.219 280 A C 2.041 179.869 177.584 0.407 0.000 1.164 280 A CA 1.332 53.540 52.037 0.285 0.000 0.644 280 A CB -0.595 18.546 19.000 0.235 0.000 0.805 280 A HN 0.490 nan 8.150 nan 0.000 0.449 281 L N -1.149 120.219 121.223 0.243 0.000 2.191 281 L HA -0.176 4.189 4.340 0.041 0.000 0.212 281 L C 2.604 179.707 176.870 0.388 0.000 1.103 281 L CA 0.977 55.956 54.840 0.232 0.000 0.769 281 L CB -0.332 41.760 42.059 0.054 0.000 0.908 281 L HN 0.435 nan 8.230 nan 0.000 0.438 282 A N -2.381 120.627 122.820 0.312 0.000 2.307 282 A HA -0.017 4.327 4.320 0.041 0.000 0.218 282 A C 0.801 178.545 177.584 0.266 0.000 1.228 282 A CA -0.202 51.986 52.037 0.253 0.000 0.857 282 A CB -0.572 18.522 19.000 0.157 0.000 0.897 282 A HN 0.286 nan 8.150 nan 0.000 0.495 283 H N 1.050 120.305 119.070 0.308 0.000 2.764 283 H HA 0.129 4.709 4.556 0.041 0.000 0.341 283 H C -1.699 173.730 175.328 0.168 0.000 1.072 283 H CA -1.296 54.880 56.048 0.215 0.000 1.444 283 H CB 1.330 31.216 29.762 0.205 0.000 1.458 283 H HN 0.046 nan 8.280 nan 0.000 0.572 284 P HA -0.181 nan 4.420 nan 0.000 0.223 284 P C 1.461 178.839 177.300 0.131 0.000 1.144 284 P CA 0.715 63.810 63.100 -0.010 0.000 0.783 284 P CB -0.249 31.382 31.700 -0.116 0.000 0.771 285 F N 0.184 120.221 119.950 0.145 0.000 2.192 285 F HA -0.160 4.391 4.527 0.041 0.000 0.301 285 F C 1.443 177.009 175.800 -0.391 0.000 1.079 285 F CA 1.354 59.233 58.000 -0.202 0.000 1.303 285 F CB -0.702 38.002 39.000 -0.493 0.000 1.024 285 F HN -0.214 nan 8.300 nan 0.000 0.494 286 F N 0.007 119.956 119.950 -0.001 0.000 2.732 286 F HA 0.122 4.675 4.527 0.044 0.000 0.303 286 F C 2.248 177.879 175.800 -0.282 0.000 1.110 286 F CA 0.193 58.017 58.000 -0.292 0.000 1.355 286 F CB -1.208 37.600 39.000 -0.320 0.000 1.081 286 F HN 0.084 nan 8.300 nan 0.000 0.565 287 Q N 1.194 120.962 119.800 -0.053 0.000 2.135 287 Q HA -0.231 4.134 4.340 0.041 0.000 0.204 287 Q C 0.936 176.876 176.000 -0.099 0.000 0.981 287 Q CA 2.063 57.834 55.803 -0.053 0.000 0.856 287 Q CB -0.098 28.620 28.738 -0.033 0.000 0.902 287 Q HN 0.467 nan 8.270 nan 0.000 0.425 288 D N -0.509 119.805 120.400 -0.143 0.000 2.427 288 D HA 0.031 4.695 4.640 0.041 0.000 0.224 288 D C 0.151 176.348 176.300 -0.173 0.000 1.157 288 D CA -0.279 53.637 54.000 -0.140 0.000 0.828 288 D CB -0.030 40.697 40.800 -0.122 0.000 0.974 288 D HN 0.026 nan 8.370 nan 0.000 0.498 289 V N 1.334 121.114 119.914 -0.223 0.000 2.763 289 V HA 0.336 4.481 4.120 0.041 0.000 0.306 289 V C 0.477 176.467 176.094 -0.174 0.000 1.059 289 V CA 0.830 62.983 62.300 -0.245 0.000 1.138 289 V CB 0.788 32.348 31.823 -0.439 0.000 0.940 289 V HN 0.616 nan 8.190 nan 0.000 0.489 290 T N 3.171 117.652 114.554 -0.121 0.000 2.693 290 T HA 0.482 4.856 4.350 0.041 0.000 0.278 290 T C -0.499 174.176 174.700 -0.042 0.000 0.994 290 T CA -0.849 61.207 62.100 -0.072 0.000 1.033 290 T CB 1.543 70.372 68.868 -0.065 0.000 1.342 290 T HN 0.617 nan 8.240 nan 0.000 0.538 291 K N 1.985 122.370 120.400 -0.024 0.000 2.606 291 K HA 0.412 4.757 4.320 0.041 0.000 0.196 291 K C -2.574 174.010 176.600 -0.027 0.000 1.048 291 K CA -1.788 54.493 56.287 -0.009 0.000 1.017 291 K CB 0.220 32.729 32.500 0.015 0.000 1.413 291 K HN 0.397 nan 8.250 nan 0.000 0.568 292 P HA 0.036 nan 4.420 nan 0.000 0.272 292 P C -0.528 176.742 177.300 -0.050 0.000 1.230 292 P CA -0.575 62.492 63.100 -0.055 0.000 0.788 292 P CB 0.917 32.572 31.700 -0.075 0.000 0.949 293 V N 4.150 124.049 119.914 -0.025 0.000 2.546 293 V HA 0.244 4.388 4.120 0.041 0.000 0.284 293 V C -1.625 174.470 176.094 0.002 0.000 1.050 293 V CA -1.340 60.953 62.300 -0.012 0.000 0.981 293 V CB 0.753 32.576 31.823 0.000 0.000 0.990 293 V HN 0.680 nan 8.190 nan 0.000 0.474 294 P HA 0.102 nan 4.420 nan 0.000 0.274 294 P C -0.728 176.672 177.300 0.166 0.000 1.237 294 P CA -0.311 62.824 63.100 0.058 0.000 0.793 294 P CB 0.510 32.136 31.700 -0.123 0.000 0.977 295 H N 2.655 121.842 119.070 0.195 0.000 2.820 295 H HA 0.322 4.904 4.556 0.042 0.000 0.278 295 H C -0.434 175.037 175.328 0.238 0.000 1.142 295 H CA -0.331 55.811 56.048 0.157 0.000 1.346 295 H CB -0.133 29.701 29.762 0.121 0.000 1.438 295 H HN 0.254 nan 8.280 nan 0.000 0.473 296 L N 0.000 121.198 121.223 -0.042 0.000 2.949 296 L HA 0.000 4.365 4.340 0.041 0.000 0.249 296 L CA 0.000 54.852 54.840 0.021 0.000 0.813 296 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502