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 1h1s_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 0.000 174.625 174.600 0.042 0.000 1.055 0 S CA 0.000 58.220 58.200 0.033 0.000 1.107 0 S CB 0.000 63.231 63.200 0.051 0.000 0.593 1 M N 2.608 122.214 119.600 0.010 0.000 2.493 1 M HA 0.288 4.768 4.480 0.000 0.000 0.244 1 M C 1.480 177.801 176.300 0.035 0.000 1.182 1 M CA 0.393 55.707 55.300 0.024 0.000 0.981 1 M CB -0.687 31.795 32.600 -0.196 0.000 1.551 1 M HN 0.497 nan 8.290 nan 0.000 0.476 2 E N 1.637 121.833 120.200 -0.006 0.000 2.085 2 E HA -0.224 4.126 4.350 0.000 0.000 0.194 2 E C 0.967 177.510 176.600 -0.095 0.000 0.994 2 E CA 1.366 57.742 56.400 -0.040 0.000 0.801 2 E CB 0.144 29.820 29.700 -0.039 0.000 0.743 2 E HN 0.448 nan 8.360 nan 0.000 0.453 3 N N -0.175 118.415 118.700 -0.183 0.000 2.512 3 N HA -0.042 4.698 4.740 0.000 0.000 0.183 3 N C -0.381 174.815 175.510 -0.524 0.000 1.073 3 N CA 0.554 53.381 53.050 -0.371 0.000 0.911 3 N CB -0.080 38.116 38.487 -0.487 0.000 0.964 3 N HN 0.069 nan 8.380 nan 0.000 0.447 4 F N 0.791 120.680 119.950 -0.100 0.000 2.408 4 F HA 0.315 4.842 4.527 -0.000 0.000 0.344 4 F C 0.699 176.436 175.800 -0.105 0.000 1.112 4 F CA -0.912 57.024 58.000 -0.107 0.000 1.096 4 F CB 1.200 40.114 39.000 -0.143 0.000 1.129 4 F HN -0.255 nan 8.300 nan 0.000 0.486 5 Q N 3.329 123.175 119.800 0.077 0.000 2.347 5 Q HA 0.302 4.642 4.340 0.000 0.000 0.262 5 Q C -0.825 175.186 176.000 0.018 0.000 0.980 5 Q CA -0.648 55.166 55.803 0.018 0.000 0.867 5 Q CB 1.063 29.794 28.738 -0.012 0.000 1.242 5 Q HN 0.454 nan 8.270 nan 0.000 0.453 6 K N 2.240 122.628 120.400 -0.019 0.000 2.412 6 K HA 0.081 4.401 4.320 0.000 0.000 0.281 6 K C 0.099 176.693 176.600 -0.010 0.000 1.027 6 K CA -0.065 56.200 56.287 -0.036 0.000 0.989 6 K CB 0.804 33.224 32.500 -0.133 0.000 0.935 6 K HN 0.519 nan 8.250 nan 0.000 0.475 7 V N 2.552 122.472 119.914 0.009 0.000 2.788 7 V HA -0.005 4.115 4.120 0.000 0.000 0.241 7 V C 0.055 176.172 176.094 0.039 0.000 1.083 7 V CA 0.839 63.140 62.300 0.002 0.000 1.103 7 V CB -0.198 31.601 31.823 -0.041 0.000 0.800 7 V HN 0.977 nan 8.190 nan 0.000 0.476 8 E N -0.622 119.632 120.200 0.091 0.000 2.392 8 E HA 0.289 4.639 4.350 0.000 0.000 0.281 8 E C -1.041 175.689 176.600 0.217 0.000 1.088 8 E CA -0.869 55.608 56.400 0.128 0.000 0.850 8 E CB 1.362 31.107 29.700 0.075 0.000 1.267 8 E HN 0.079 nan 8.360 nan 0.000 0.438 9 K N 1.791 122.312 120.400 0.201 0.000 2.326 9 K HA 0.291 4.611 4.320 0.000 0.000 0.275 9 K C -0.256 176.329 176.600 -0.026 0.000 1.018 9 K CA -0.150 56.158 56.287 0.035 0.000 0.962 9 K CB 0.732 33.216 32.500 -0.028 0.000 0.953 9 K HN 0.657 nan 8.250 nan 0.000 0.475 10 I N 1.122 121.624 120.570 -0.112 0.000 3.345 10 I HA 0.248 4.418 4.170 0.000 0.000 0.258 10 I C 0.909 176.970 176.117 -0.094 0.000 1.134 10 I CA 0.409 61.678 61.300 -0.052 0.000 1.457 10 I CB 1.019 39.015 38.000 -0.006 0.000 1.425 10 I HN 0.886 nan 8.210 nan 0.000 0.461 11 G N -0.014 108.693 108.800 -0.154 0.000 2.500 11 G HA2 0.346 4.306 3.960 0.000 0.000 0.299 11 G HA3 0.346 4.306 3.960 0.000 0.000 0.299 11 G C -1.635 173.159 174.900 -0.176 0.000 1.242 11 G CA -0.442 44.573 45.100 -0.143 0.000 0.859 11 G HN 0.056 nan 8.290 nan 0.000 0.481 12 E N -0.442 119.675 120.200 -0.138 0.000 2.265 12 E HA 0.523 4.873 4.350 0.000 0.000 0.262 12 E C 0.242 176.773 176.600 -0.116 0.000 0.889 12 E CA -0.498 55.822 56.400 -0.134 0.000 0.789 12 E CB 1.930 31.568 29.700 -0.102 0.000 1.221 12 E HN 0.685 nan 8.360 nan 0.000 0.414 13 G N 0.939 109.658 108.800 -0.135 0.000 3.075 13 G HA2 0.028 3.988 3.960 0.000 0.000 0.156 13 G HA3 0.028 3.988 3.960 0.000 0.000 0.156 13 G C 0.892 175.750 174.900 -0.070 0.000 1.403 13 G CA 0.032 45.064 45.100 -0.113 0.000 1.033 13 G HN 0.415 nan 8.290 nan 0.000 0.589 14 T N -0.187 114.346 114.554 -0.035 0.000 2.746 14 T HA 0.030 4.380 4.350 0.000 0.000 0.267 14 T C 0.278 175.077 174.700 0.165 0.000 1.039 14 T CA 2.177 64.319 62.100 0.069 0.000 1.142 14 T CB -0.451 68.498 68.868 0.135 0.000 0.866 14 T HN 0.519 nan 8.240 nan 0.000 0.444 15 Y N -1.969 118.316 120.300 -0.024 0.000 2.625 15 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 15 Y C 0.249 176.136 175.900 -0.023 0.000 1.123 15 Y CA -1.312 56.775 58.100 -0.021 0.000 1.046 15 Y CB 0.730 39.183 38.460 -0.013 0.000 1.299 15 Y HN 0.277 nan 8.280 nan 0.000 0.464 16 G N 0.219 108.983 108.800 -0.060 0.000 2.645 16 G HA2 0.056 4.016 3.960 0.000 0.000 0.246 16 G HA3 0.056 4.016 3.960 0.000 0.000 0.246 16 G C -1.627 173.179 174.900 -0.158 0.000 1.322 16 G CA -0.238 44.779 45.100 -0.140 0.000 0.898 16 G HN 1.390 nan 8.290 nan 0.000 0.573 17 V N -0.765 119.057 119.914 -0.154 0.000 2.760 17 V HA 0.613 4.733 4.120 0.000 0.000 0.309 17 V C 0.187 176.116 176.094 -0.275 0.000 1.077 17 V CA -0.701 61.465 62.300 -0.225 0.000 0.910 17 V CB 1.880 33.567 31.823 -0.226 0.000 1.008 17 V HN 1.049 nan 8.190 nan 0.000 0.424 18 V N 4.551 124.257 119.914 -0.347 0.000 2.398 18 V HA 0.532 4.652 4.120 0.000 0.000 0.286 18 V C -1.031 174.842 176.094 -0.369 0.000 1.026 18 V CA -0.631 61.523 62.300 -0.243 0.000 0.868 18 V CB 1.219 32.952 31.823 -0.150 0.000 0.982 18 V HN 0.757 nan 8.190 nan 0.000 0.443 19 Y N 2.472 122.799 120.300 0.046 0.000 2.446 19 Y HA 0.506 5.056 4.550 -0.000 0.000 0.338 19 Y C 0.328 176.263 175.900 0.058 0.000 1.055 19 Y CA -0.890 57.238 58.100 0.048 0.000 1.101 19 Y CB 1.619 40.106 38.460 0.046 0.000 1.221 19 Y HN 0.488 nan 8.280 nan 0.000 0.460 20 K N 1.979 122.497 120.400 0.196 0.000 2.234 20 K HA 0.775 5.095 4.320 0.000 0.000 0.282 20 K C -1.041 175.567 176.600 0.014 0.000 1.039 20 K CA -0.188 56.131 56.287 0.054 0.000 0.928 20 K CB 0.482 32.934 32.500 -0.079 0.000 1.039 20 K HN 0.838 nan 8.250 nan 0.000 0.470 21 A N 3.848 126.648 122.820 -0.033 0.000 2.566 21 A HA 0.657 4.977 4.320 0.000 0.000 0.292 21 A C -1.479 176.113 177.584 0.014 0.000 1.112 21 A CA -1.143 50.901 52.037 0.010 0.000 0.707 21 A CB 1.249 20.280 19.000 0.052 0.000 1.302 21 A HN 0.925 nan 8.150 nan 0.000 0.409 22 R N 0.891 121.430 120.500 0.064 0.000 2.670 22 R HA 0.586 4.926 4.340 0.000 0.000 0.289 22 R C -0.841 175.508 176.300 0.081 0.000 0.965 22 R CA -0.814 55.313 56.100 0.044 0.000 0.899 22 R CB 1.282 31.565 30.300 -0.028 0.000 1.173 22 R HN 0.544 nan 8.270 nan 0.000 0.456 23 N N 2.237 120.950 118.700 0.022 0.000 2.411 23 N HA 0.049 4.789 4.740 0.000 0.000 0.259 23 N C -0.087 175.316 175.510 -0.178 0.000 1.103 23 N CA -0.095 52.821 53.050 -0.222 0.000 0.954 23 N CB 1.179 39.546 38.487 -0.200 0.000 1.085 23 N HN 0.709 nan 8.380 nan 0.000 0.485 24 K N 3.112 123.382 120.400 -0.217 0.000 2.148 24 K HA -0.040 4.280 4.320 0.000 0.000 0.204 24 K C 1.448 177.972 176.600 -0.127 0.000 1.050 24 K CA 1.042 57.245 56.287 -0.141 0.000 0.942 24 K CB 0.263 32.685 32.500 -0.130 0.000 0.724 24 K HN 0.496 nan 8.250 nan 0.000 0.446 25 L N 0.454 121.582 121.223 -0.158 0.000 2.127 25 L HA -0.072 4.268 4.340 0.000 0.000 0.203 25 L C 2.594 179.411 176.870 -0.088 0.000 1.080 25 L CA 1.280 56.052 54.840 -0.114 0.000 0.768 25 L CB -0.445 41.542 42.059 -0.120 0.000 0.924 25 L HN 0.271 nan 8.230 nan 0.000 0.444 26 T N -4.374 110.124 114.554 -0.094 0.000 3.051 26 T HA 0.244 4.594 4.350 0.000 0.000 0.255 26 T C 1.578 176.255 174.700 -0.038 0.000 1.085 26 T CA 0.610 62.676 62.100 -0.056 0.000 1.109 26 T CB 0.662 69.504 68.868 -0.044 0.000 0.921 26 T HN 0.425 nan 8.240 nan 0.000 0.488 27 G N 1.317 110.090 108.800 -0.044 0.000 2.241 27 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 27 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 27 G C -0.073 174.823 174.900 -0.006 0.000 0.998 27 G CA 0.185 45.270 45.100 -0.025 0.000 0.621 27 G HN 0.810 nan 8.290 nan 0.000 0.519 28 E N 0.965 121.169 120.200 0.007 0.000 2.558 28 E HA 0.305 4.655 4.350 0.000 0.000 0.255 28 E C 0.501 177.129 176.600 0.046 0.000 0.968 28 E CA -0.094 56.330 56.400 0.040 0.000 0.939 28 E CB 0.433 30.170 29.700 0.062 0.000 0.921 28 E HN 0.223 nan 8.360 nan 0.000 0.477 29 V N 5.680 125.608 119.914 0.025 0.000 2.546 29 V HA 0.249 4.369 4.120 0.000 0.000 0.284 29 V C 0.352 176.470 176.094 0.039 0.000 1.050 29 V CA -0.253 62.012 62.300 -0.059 0.000 0.981 29 V CB 0.998 32.690 31.823 -0.217 0.000 0.990 29 V HN 0.545 nan 8.190 nan 0.000 0.474 30 V N 1.711 121.648 119.914 0.038 0.000 3.130 30 V HA 1.023 5.143 4.120 0.000 0.000 0.310 30 V C -0.250 175.939 176.094 0.158 0.000 1.158 30 V CA -1.023 61.362 62.300 0.143 0.000 1.029 30 V CB 1.982 33.877 31.823 0.120 0.000 1.057 30 V HN 1.057 nan 8.190 nan 0.000 0.436 31 A N 2.849 125.820 122.820 0.251 0.000 2.288 31 A HA 0.859 5.179 4.320 0.000 0.000 0.320 31 A C -0.676 177.037 177.584 0.216 0.000 1.217 31 A CA -0.645 51.544 52.037 0.253 0.000 0.840 31 A CB 0.642 19.782 19.000 0.232 0.000 1.179 31 A HN 0.956 nan 8.150 nan 0.000 0.504 32 L N 2.359 123.689 121.223 0.178 0.000 2.287 32 L HA 0.453 4.793 4.340 0.000 0.000 0.287 32 L C 0.174 177.204 176.870 0.267 0.000 1.022 32 L CA -0.504 54.437 54.840 0.168 0.000 0.814 32 L CB 1.722 43.843 42.059 0.104 0.000 1.217 32 L HN 0.775 nan 8.230 nan 0.000 0.420 33 K N 4.574 125.128 120.400 0.257 0.000 2.263 33 K HA 0.261 4.581 4.320 0.000 0.000 0.272 33 K C -0.604 176.053 176.600 0.094 0.000 1.033 33 K CA -0.618 55.762 56.287 0.156 0.000 0.884 33 K CB 0.944 33.555 32.500 0.184 0.000 1.107 33 K HN 0.299 nan 8.250 nan 0.000 0.460 34 K N 6.388 126.814 120.400 0.044 0.000 2.213 34 K HA 0.292 4.612 4.320 0.000 0.000 0.270 34 K C -1.023 175.473 176.600 -0.174 0.000 1.002 34 K CA -0.510 55.657 56.287 -0.200 0.000 0.868 34 K CB 0.720 33.158 32.500 -0.103 0.000 1.093 34 K HN 0.670 nan 8.250 nan 0.000 0.454 35 I N 4.569 125.001 120.570 -0.229 0.000 2.355 35 I HA 0.303 4.473 4.170 0.000 0.000 0.288 35 I C 0.422 176.480 176.117 -0.099 0.000 0.999 35 I CA -0.769 60.482 61.300 -0.081 0.000 1.163 35 I CB 1.482 39.481 38.000 -0.001 0.000 1.316 35 I HN 0.391 nan 8.210 nan 0.000 0.454 36 R N 6.607 127.083 120.500 -0.039 0.000 2.316 36 R HA 0.519 4.859 4.340 0.000 0.000 0.314 36 R C -0.950 175.350 176.300 -0.000 0.000 1.069 36 R CA -0.034 56.052 56.100 -0.024 0.000 0.959 36 R CB 0.497 30.795 30.300 -0.003 0.000 0.987 36 R HN 0.597 nan 8.270 nan 0.000 0.446 37 L N 2.597 123.822 121.223 0.003 0.000 2.286 37 L HA 0.410 4.750 4.340 0.000 0.000 0.265 37 L C 0.028 176.913 176.870 0.025 0.000 1.012 37 L CA -0.537 54.316 54.840 0.022 0.000 0.818 37 L CB 1.899 43.987 42.059 0.047 0.000 1.337 37 L HN 0.671 nan 8.230 nan 0.000 0.438 38 D N -1.735 118.682 120.400 0.028 0.000 1.921 38 D HA 0.126 4.766 4.640 0.000 0.000 0.470 38 D C -0.820 175.493 176.300 0.021 0.000 0.957 38 D CA 0.638 54.652 54.000 0.024 0.000 0.974 38 D CB 1.011 41.822 40.800 0.018 0.000 1.682 38 D HN 0.638 nan 8.370 nan 0.000 0.528 39 T N 0.735 115.301 114.554 0.020 0.000 0.541 39 T HA -0.091 4.259 4.350 0.000 0.000 0.774 39 T C -0.637 174.071 174.700 0.013 0.000 0.992 39 T CA 0.256 62.365 62.100 0.015 0.000 4.077 39 T CB -0.429 68.447 68.868 0.013 0.000 2.303 39 T HN 0.208 nan 8.240 nan 0.000 0.398 40 E N -1.110 119.096 120.200 0.010 0.000 2.405 40 E HA -0.259 4.091 4.350 0.000 0.000 0.240 40 E C 0.604 177.210 176.600 0.009 0.000 1.269 40 E CA 1.954 58.359 56.400 0.009 0.000 0.716 40 E CB -2.214 27.491 29.700 0.008 0.000 1.228 40 E HN 0.930 nan 8.360 nan 0.000 0.393 41 T N -3.400 111.160 114.554 0.010 0.000 2.567 41 T HA 0.306 4.656 4.350 0.000 0.000 0.200 41 T C 0.434 175.139 174.700 0.008 0.000 0.771 41 T CA -0.686 61.420 62.100 0.009 0.000 1.389 41 T CB 0.364 69.237 68.868 0.009 0.000 1.847 41 T HN -0.083 nan 8.240 nan 0.000 0.433 42 E N 0.991 121.195 120.200 0.006 0.000 2.481 42 E HA 0.417 4.767 4.350 0.000 0.000 0.198 42 E C 1.145 177.748 176.600 0.006 0.000 1.027 42 E CA 0.660 57.062 56.400 0.004 0.000 0.900 42 E CB 0.293 29.992 29.700 -0.001 0.000 0.993 42 E HN 0.933 nan 8.360 nan 0.000 0.482 43 G N 0.884 109.691 108.800 0.012 0.000 2.512 43 G HA2 -0.311 3.649 3.960 0.000 0.000 0.240 43 G HA3 -0.311 3.649 3.960 0.000 0.000 0.240 43 G C -0.052 174.861 174.900 0.020 0.000 1.246 43 G CA -0.243 44.871 45.100 0.022 0.000 0.919 43 G HN 0.080 nan 8.290 nan 0.000 0.577 44 V N 4.032 123.964 119.914 0.029 0.000 2.479 44 V HA 0.381 4.501 4.120 0.000 0.000 0.281 44 V C -1.041 175.030 176.094 -0.038 0.000 1.031 44 V CA -0.131 62.172 62.300 0.005 0.000 1.038 44 V CB 0.742 32.579 31.823 0.023 0.000 0.981 44 V HN 0.701 nan 8.190 nan 0.000 0.478 45 P HA 0.142 nan 4.420 nan 0.000 0.271 45 P C 0.960 178.163 177.300 -0.161 0.000 1.218 45 P CA -0.183 62.846 63.100 -0.118 0.000 0.780 45 P CB 0.911 32.519 31.700 -0.154 0.000 0.901 46 S N 1.612 117.236 115.700 -0.128 0.000 2.374 46 S HA -0.237 4.233 4.470 0.000 0.000 0.227 46 S C 1.782 176.278 174.600 -0.173 0.000 1.037 46 S CA 2.138 60.270 58.200 -0.112 0.000 1.024 46 S CB -2.119 61.039 63.200 -0.070 0.000 0.861 46 S HN 0.667 nan 8.310 nan 0.000 0.456 47 T N 1.172 115.552 114.554 -0.289 0.000 2.665 47 T HA -0.048 4.302 4.350 0.000 0.000 0.268 47 T C 2.021 176.425 174.700 -0.493 0.000 1.035 47 T CA 1.478 63.326 62.100 -0.419 0.000 1.151 47 T CB -1.117 67.345 68.868 -0.676 0.000 0.862 47 T HN 0.636 nan 8.240 nan 0.000 0.438 48 A N 1.346 123.782 122.820 -0.639 0.000 1.902 48 A HA 0.117 4.437 4.320 0.000 0.000 0.217 48 A C 2.418 179.947 177.584 -0.092 0.000 1.181 48 A CA 1.378 53.262 52.037 -0.254 0.000 0.623 48 A CB -0.877 18.037 19.000 -0.144 0.000 0.818 48 A HN 0.562 nan 8.150 nan 0.000 0.443 49 I N -0.784 119.724 120.570 -0.103 0.000 2.179 49 I HA -0.281 3.889 4.170 0.000 0.000 0.242 49 I C 2.815 178.917 176.117 -0.025 0.000 1.088 49 I CA 1.488 62.759 61.300 -0.048 0.000 1.357 49 I CB -0.225 37.751 38.000 -0.040 0.000 1.051 49 I HN 0.282 nan 8.210 nan 0.000 0.409 50 R N 0.163 120.644 120.500 -0.031 0.000 2.062 50 R HA -0.201 4.139 4.340 0.000 0.000 0.231 50 R C 2.250 178.575 176.300 0.041 0.000 1.136 50 R CA 1.643 57.744 56.100 0.003 0.000 0.948 50 R CB -0.440 29.860 30.300 0.000 0.000 0.845 50 R HN 0.372 nan 8.270 nan 0.000 0.430 51 E N 1.139 121.381 120.200 0.071 0.000 2.049 51 E HA -0.240 4.110 4.350 0.000 0.000 0.198 51 E C 1.893 178.545 176.600 0.087 0.000 1.007 51 E CA 1.655 58.145 56.400 0.150 0.000 0.809 51 E CB -0.100 29.769 29.700 0.283 0.000 0.749 51 E HN 0.272 nan 8.360 nan 0.000 0.450 52 I N 0.944 121.546 120.570 0.054 0.000 2.113 52 I HA -0.298 3.872 4.170 0.000 0.000 0.238 52 I C 2.784 178.895 176.117 -0.011 0.000 1.070 52 I CA 1.468 62.769 61.300 0.003 0.000 1.332 52 I CB -0.554 37.437 38.000 -0.016 0.000 1.044 52 I HN 0.242 nan 8.210 nan 0.000 0.402 53 S N 1.272 116.971 115.700 -0.002 0.000 2.400 53 S HA -0.135 4.335 4.470 0.000 0.000 0.232 53 S C 1.946 176.543 174.600 -0.005 0.000 1.025 53 S CA 1.107 59.306 58.200 -0.003 0.000 0.993 53 S CB -0.803 62.398 63.200 0.002 0.000 0.808 53 S HN 0.418 nan 8.310 nan 0.000 0.478 54 L N -0.317 120.905 121.223 -0.001 0.000 2.162 54 L HA 0.132 4.472 4.340 0.000 0.000 0.205 54 L C 2.399 179.229 176.870 -0.068 0.000 1.086 54 L CA 0.323 55.159 54.840 -0.007 0.000 0.778 54 L CB -0.444 41.638 42.059 0.038 0.000 0.928 54 L HN 0.272 nan 8.230 nan 0.000 0.446 55 L N 0.289 121.450 121.223 -0.103 0.000 2.141 55 L HA -0.143 4.197 4.340 0.000 0.000 0.209 55 L C 2.414 179.226 176.870 -0.097 0.000 1.094 55 L CA 1.637 56.377 54.840 -0.166 0.000 0.763 55 L CB -0.776 41.206 42.059 -0.128 0.000 0.908 55 L HN 0.162 nan 8.230 nan 0.000 0.437 56 K N -0.592 119.771 120.400 -0.061 0.000 2.147 56 K HA -0.168 4.152 4.320 0.000 0.000 0.205 56 K C 1.869 178.455 176.600 -0.024 0.000 1.049 56 K CA 1.272 57.533 56.287 -0.043 0.000 0.936 56 K CB -0.019 32.462 32.500 -0.031 0.000 0.722 56 K HN 0.427 nan 8.250 nan 0.000 0.446 57 E N 0.565 120.756 120.200 -0.015 0.000 2.152 57 E HA -0.068 4.282 4.350 0.000 0.000 0.192 57 E C 0.286 176.901 176.600 0.025 0.000 0.983 57 E CA 0.495 56.903 56.400 0.012 0.000 0.818 57 E CB 0.112 29.827 29.700 0.025 0.000 0.758 57 E HN 0.219 nan 8.360 nan 0.000 0.467 58 L N 3.350 124.573 121.223 0.000 0.000 2.399 58 L HA 0.118 4.458 4.340 0.000 0.000 0.257 58 L C 0.229 177.078 176.870 -0.034 0.000 1.236 58 L CA -0.403 54.475 54.840 0.063 0.000 1.144 58 L CB -0.517 41.522 42.059 -0.033 0.000 1.379 58 L HN 0.083 nan 8.230 nan 0.000 0.414 59 N N 2.482 121.152 118.700 -0.050 0.000 2.439 59 N HA 0.144 4.884 4.740 0.000 0.000 0.249 59 N C -1.089 174.174 175.510 -0.411 0.000 1.003 59 N CA -0.261 52.691 53.050 -0.163 0.000 0.942 59 N CB 1.029 39.467 38.487 -0.082 0.000 1.115 59 N HN 0.494 nan 8.380 nan 0.000 0.505 60 H N 2.871 121.634 119.070 -0.512 0.000 3.046 60 H HA 0.319 4.875 4.556 0.000 0.000 0.363 60 H C -2.096 173.036 175.328 -0.326 0.000 1.203 60 H CA -1.070 54.595 56.048 -0.638 0.000 1.169 60 H CB 2.120 31.247 29.762 -1.059 0.000 1.851 60 H HN 0.318 nan 8.280 nan 0.000 0.546 61 P HA -0.072 nan 4.420 nan 0.000 0.222 61 P C -0.249 176.975 177.300 -0.127 0.000 1.147 61 P CA 1.105 63.997 63.100 -0.348 0.000 0.790 61 P CB 0.310 31.782 31.700 -0.379 0.000 0.780 62 N N -0.629 118.142 118.700 0.117 0.000 2.251 62 N HA 0.229 4.969 4.740 0.000 0.000 0.217 62 N C 0.024 175.592 175.510 0.096 0.000 1.124 62 N CA -0.076 53.047 53.050 0.121 0.000 0.843 62 N CB 0.159 38.721 38.487 0.125 0.000 1.024 62 N HN 0.177 nan 8.380 nan 0.000 0.501 63 I N 0.526 121.150 120.570 0.089 0.000 2.436 63 I HA 0.200 4.370 4.170 0.000 0.000 0.289 63 I C -0.099 176.038 176.117 0.034 0.000 1.010 63 I CA -1.173 60.174 61.300 0.078 0.000 1.098 63 I CB 2.125 40.143 38.000 0.030 0.000 1.266 63 I HN -0.176 nan 8.210 nan 0.000 0.434 64 V N 6.656 126.609 119.914 0.066 0.000 2.644 64 V HA -0.070 4.050 4.120 0.000 0.000 0.305 64 V C 0.389 176.542 176.094 0.098 0.000 1.053 64 V CA 0.440 62.770 62.300 0.050 0.000 1.186 64 V CB 0.775 32.594 31.823 -0.007 0.000 0.895 64 V HN 0.742 nan 8.190 nan 0.000 0.490 65 K N 5.740 126.208 120.400 0.112 0.000 2.276 65 K HA 0.380 4.700 4.320 0.000 0.000 0.285 65 K C -0.670 176.029 176.600 0.166 0.000 1.062 65 K CA -0.657 55.685 56.287 0.092 0.000 0.918 65 K CB 0.979 33.504 32.500 0.041 0.000 1.055 65 K HN 0.651 nan 8.250 nan 0.000 0.477 66 L N 6.659 127.906 121.223 0.041 0.000 2.315 66 L HA 0.163 4.503 4.340 0.000 0.000 0.283 66 L C 0.078 176.865 176.870 -0.138 0.000 1.089 66 L CA 0.422 55.143 54.840 -0.199 0.000 0.833 66 L CB 0.499 42.402 42.059 -0.260 0.000 1.170 66 L HN 0.866 nan 8.230 nan 0.000 0.442 67 L N 2.897 124.032 121.223 -0.147 0.000 2.298 67 L HA 0.339 4.679 4.340 0.000 0.000 0.209 67 L C 0.063 176.891 176.870 -0.070 0.000 1.084 67 L CA 0.252 55.053 54.840 -0.065 0.000 0.816 67 L CB -0.015 42.037 42.059 -0.012 0.000 0.967 67 L HN 0.652 nan 8.230 nan 0.000 0.460 68 D N -1.887 118.439 120.400 -0.124 0.000 2.694 68 D HA 0.336 4.976 4.640 0.000 0.000 0.260 68 D C -1.585 174.650 176.300 -0.108 0.000 1.250 68 D CA -0.203 53.752 54.000 -0.076 0.000 0.763 68 D CB 2.388 43.182 40.800 -0.009 0.000 1.311 68 D HN -0.320 nan 8.370 nan 0.000 0.420 69 V N 2.358 122.241 119.914 -0.051 0.000 2.482 69 V HA 0.468 4.588 4.120 0.000 0.000 0.295 69 V C -0.157 175.958 176.094 0.035 0.000 1.026 69 V CA -0.589 61.689 62.300 -0.037 0.000 0.856 69 V CB 1.487 33.285 31.823 -0.043 0.000 1.001 69 V HN 0.459 nan 8.190 nan 0.000 0.424 70 I N 4.409 125.021 120.570 0.070 0.000 2.347 70 I HA 0.374 4.544 4.170 0.000 0.000 0.283 70 I C -0.082 176.152 176.117 0.195 0.000 1.058 70 I CA -0.219 61.157 61.300 0.126 0.000 1.202 70 I CB 0.430 38.492 38.000 0.103 0.000 1.386 70 I HN 0.670 nan 8.210 nan 0.000 0.475 71 H N 5.140 124.252 119.070 0.069 0.000 2.641 71 H HA 0.391 4.947 4.556 0.000 0.000 0.295 71 H C -0.351 175.009 175.328 0.053 0.000 1.070 71 H CA -0.310 55.770 56.048 0.054 0.000 1.257 71 H CB 0.890 30.671 29.762 0.031 0.000 1.393 71 H HN 0.462 nan 8.280 nan 0.000 0.464 72 T N 2.563 117.354 114.554 0.395 0.000 2.922 72 T HA -0.018 4.332 4.350 0.000 0.000 0.281 72 T C 1.305 176.083 174.700 0.130 0.000 1.005 72 T CA -0.759 61.456 62.100 0.192 0.000 0.982 72 T CB 1.520 70.502 68.868 0.189 0.000 1.158 72 T HN 0.816 nan 8.240 nan 0.000 0.566 73 E N 0.292 120.524 120.200 0.053 0.000 2.299 73 E HA -0.066 4.284 4.350 0.000 0.000 0.193 73 E C 0.756 177.387 176.600 0.052 0.000 0.998 73 E CA 1.012 57.426 56.400 0.024 0.000 0.851 73 E CB 0.032 29.732 29.700 0.001 0.000 0.795 73 E HN 0.601 nan 8.360 nan 0.000 0.492 74 N N -0.239 118.500 118.700 0.065 0.000 2.414 74 N HA 0.086 4.826 4.740 0.000 0.000 0.189 74 N C -0.022 175.512 175.510 0.040 0.000 1.039 74 N CA 0.282 53.362 53.050 0.051 0.000 0.889 74 N CB 0.291 38.810 38.487 0.053 0.000 1.085 74 N HN -0.165 nan 8.380 nan 0.000 0.442 75 K N -0.083 120.343 120.400 0.044 0.000 2.385 75 K HA 0.540 4.860 4.320 0.000 0.000 0.248 75 K C -1.913 174.678 176.600 -0.015 0.000 0.955 75 K CA -0.722 55.535 56.287 -0.049 0.000 0.816 75 K CB 2.356 34.769 32.500 -0.145 0.000 1.250 75 K HN -0.068 nan 8.250 nan 0.000 0.434 76 L N 2.695 123.833 121.223 -0.142 0.000 2.356 76 L HA 0.511 4.851 4.340 0.000 0.000 0.277 76 L C -1.869 174.874 176.870 -0.212 0.000 0.996 76 L CA -0.271 54.484 54.840 -0.143 0.000 0.822 76 L CB 0.878 42.782 42.059 -0.259 0.000 1.256 76 L HN 0.557 nan 8.230 nan 0.000 0.413 77 Y N 5.345 125.618 120.300 -0.045 0.000 2.328 77 Y HA 0.533 5.083 4.550 0.000 0.000 0.336 77 Y C -0.500 175.331 175.900 -0.114 0.000 0.960 77 Y CA -0.608 57.455 58.100 -0.061 0.000 1.134 77 Y CB 1.689 40.103 38.460 -0.077 0.000 1.166 77 Y HN 0.390 nan 8.280 nan 0.000 0.464 78 L N 5.097 126.332 121.223 0.021 0.000 2.265 78 L HA 0.467 4.807 4.340 0.000 0.000 0.288 78 L C -0.645 176.089 176.870 -0.227 0.000 1.058 78 L CA -0.986 53.743 54.840 -0.184 0.000 0.809 78 L CB 0.795 42.690 42.059 -0.273 0.000 1.179 78 L HN 0.302 nan 8.230 nan 0.000 0.429 79 V N 4.354 124.082 119.914 -0.310 0.000 2.364 79 V HA 0.379 4.499 4.120 0.000 0.000 0.272 79 V C -0.160 175.782 176.094 -0.253 0.000 1.036 79 V CA -0.171 61.983 62.300 -0.243 0.000 0.880 79 V CB 0.768 32.447 31.823 -0.241 0.000 0.991 79 V HN 0.402 nan 8.190 nan 0.000 0.460 80 F N 2.161 122.098 119.950 -0.021 0.000 2.556 80 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 80 F C 0.803 176.622 175.800 0.032 0.000 1.059 80 F CA -1.067 56.934 58.000 0.002 0.000 0.953 80 F CB 1.420 40.422 39.000 0.002 0.000 1.227 80 F HN 0.610 nan 8.300 nan 0.000 0.478 81 E N 0.895 121.240 120.200 0.240 0.000 2.437 81 E HA 0.038 4.388 4.350 0.000 0.000 0.263 81 E C -1.181 175.527 176.600 0.180 0.000 1.030 81 E CA -0.265 56.237 56.400 0.171 0.000 0.934 81 E CB 0.648 30.412 29.700 0.106 0.000 0.943 81 E HN 0.457 nan 8.360 nan 0.000 0.444 82 F N 2.701 122.654 119.950 0.005 0.000 2.404 82 F HA 0.405 4.932 4.527 -0.000 0.000 0.345 82 F C -1.185 174.529 175.800 -0.143 0.000 1.110 82 F CA -0.799 57.158 58.000 -0.071 0.000 1.130 82 F CB 0.627 39.572 39.000 -0.092 0.000 1.129 82 F HN 0.384 nan 8.300 nan 0.000 0.500 83 L N 5.540 126.232 121.223 -0.886 0.000 2.313 83 L HA 0.345 4.685 4.340 0.000 0.000 0.268 83 L C 1.157 177.264 176.870 -1.273 0.000 1.010 83 L CA -0.543 53.844 54.840 -0.756 0.000 0.814 83 L CB 1.389 43.211 42.059 -0.395 0.000 1.304 83 L HN 0.614 nan 8.230 nan 0.000 0.441 84 H N 0.265 119.033 119.070 -0.503 0.000 2.482 84 H HA 0.096 4.652 4.556 0.000 0.000 0.286 84 H C -0.192 175.017 175.328 -0.198 0.000 1.017 84 H CA 0.714 56.584 56.048 -0.296 0.000 1.322 84 H CB 0.741 30.460 29.762 -0.071 0.000 1.426 84 H HN 0.612 nan 8.280 nan 0.000 0.546 85 Q N 0.763 120.486 119.800 -0.129 0.000 2.829 85 Q HA 0.179 4.519 4.340 0.000 0.000 0.296 85 Q C -1.997 173.937 176.000 -0.110 0.000 0.893 85 Q CA -0.951 54.806 55.803 -0.077 0.000 0.772 85 Q CB 1.445 30.203 28.738 0.033 0.000 1.489 85 Q HN 0.075 nan 8.270 nan 0.000 0.420 86 D N 0.322 120.677 120.400 -0.074 0.000 2.332 86 D HA 0.267 4.907 4.640 0.000 0.000 0.252 86 D C 0.529 176.810 176.300 -0.032 0.000 1.050 86 D CA -0.852 53.095 54.000 -0.089 0.000 0.970 86 D CB 1.103 41.849 40.800 -0.091 0.000 1.141 86 D HN 0.523 nan 8.370 nan 0.000 0.485 87 L N 0.520 121.706 121.223 -0.062 0.000 2.141 87 L HA -0.035 4.306 4.340 0.000 0.000 0.209 87 L C 2.038 178.974 176.870 0.110 0.000 1.094 87 L CA 1.692 56.536 54.840 0.007 0.000 0.763 87 L CB -0.803 41.214 42.059 -0.071 0.000 0.908 87 L HN 0.660 nan 8.230 nan 0.000 0.437 88 K N 0.089 120.521 120.400 0.053 0.000 2.002 88 K HA -0.291 4.029 4.320 0.000 0.000 0.209 88 K C 2.310 178.961 176.600 0.085 0.000 1.048 88 K CA 2.062 58.390 56.287 0.069 0.000 0.930 88 K CB -0.256 32.265 32.500 0.036 0.000 0.714 88 K HN 0.353 nan 8.250 nan 0.000 0.438 89 K N -0.295 120.149 120.400 0.074 0.000 2.103 89 K HA -0.185 4.135 4.320 0.000 0.000 0.207 89 K C 2.096 178.770 176.600 0.123 0.000 1.048 89 K CA 1.484 57.818 56.287 0.077 0.000 0.930 89 K CB -0.291 32.245 32.500 0.060 0.000 0.716 89 K HN 0.182 nan 8.250 nan 0.000 0.444 90 F N 1.277 121.238 119.950 0.018 0.000 2.146 90 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 90 F C 1.963 177.797 175.800 0.057 0.000 1.096 90 F CA 1.542 59.568 58.000 0.044 0.000 1.275 90 F CB -0.086 38.956 39.000 0.069 0.000 1.008 90 F HN -0.015 nan 8.300 nan 0.000 0.480 91 M N -0.090 119.595 119.600 0.142 0.000 2.086 91 M HA -0.230 4.250 4.480 0.000 0.000 0.261 91 M C 1.782 178.060 176.300 -0.037 0.000 1.067 91 M CA 1.824 57.146 55.300 0.037 0.000 1.116 91 M CB -0.730 31.934 32.600 0.106 0.000 1.348 91 M HN 0.039 nan 8.290 nan 0.000 0.407 92 D N 0.766 121.165 120.400 -0.003 0.000 2.123 92 D HA -0.128 4.512 4.640 0.000 0.000 0.196 92 D C 1.938 178.205 176.300 -0.054 0.000 0.992 92 D CA 1.758 55.750 54.000 -0.014 0.000 0.833 92 D CB -0.186 40.620 40.800 0.011 0.000 0.954 92 D HN 0.374 nan 8.370 nan 0.000 0.455 93 A N 0.069 122.833 122.820 -0.093 0.000 2.066 93 A HA -0.035 4.285 4.320 0.000 0.000 0.218 93 A C 2.043 179.524 177.584 -0.171 0.000 1.157 93 A CA 0.925 52.888 52.037 -0.122 0.000 0.670 93 A CB -0.015 18.908 19.000 -0.128 0.000 0.804 93 A HN 0.112 nan 8.150 nan 0.000 0.453 94 S N -0.025 115.523 115.700 -0.253 0.000 2.660 94 S HA 0.378 4.848 4.470 0.000 0.000 0.227 94 S C 1.780 176.313 174.600 -0.112 0.000 0.948 94 S CA 0.339 58.403 58.200 -0.225 0.000 0.948 94 S CB 0.047 63.035 63.200 -0.353 0.000 0.779 94 S HN 0.717 nan 8.310 nan 0.000 0.487 95 A N 2.050 124.821 122.820 -0.083 0.000 1.903 95 A HA -0.158 4.162 4.320 0.000 0.000 0.219 95 A C 1.892 179.453 177.584 -0.039 0.000 1.191 95 A CA 1.549 53.556 52.037 -0.049 0.000 0.638 95 A CB -0.596 18.382 19.000 -0.036 0.000 0.823 95 A HN 0.506 nan 8.150 nan 0.000 0.451 96 L N -1.217 119.984 121.223 -0.036 0.000 2.004 96 L HA -0.100 4.240 4.340 0.000 0.000 0.205 96 L C 2.983 179.836 176.870 -0.030 0.000 1.089 96 L CA 1.652 56.475 54.840 -0.027 0.000 0.756 96 L CB -1.226 40.822 42.059 -0.019 0.000 0.900 96 L HN 0.526 nan 8.230 nan 0.000 0.440 97 T N -0.872 113.664 114.554 -0.030 0.000 2.624 97 T HA -0.085 4.265 4.350 0.000 0.000 0.266 97 T C 1.083 175.765 174.700 -0.030 0.000 1.050 97 T CA 0.859 62.941 62.100 -0.031 0.000 1.163 97 T CB -1.185 67.663 68.868 -0.033 0.000 0.861 97 T HN 0.675 nan 8.240 nan 0.000 0.443 98 G N 0.913 109.690 108.800 -0.039 0.000 2.730 98 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 98 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 98 G C -0.670 174.224 174.900 -0.011 0.000 1.343 98 G CA -0.604 44.482 45.100 -0.024 0.000 0.826 98 G HN 0.725 nan 8.290 nan 0.000 0.582 99 I N 2.178 122.767 120.570 0.031 0.000 2.325 99 I HA 0.307 4.477 4.170 0.000 0.000 0.291 99 I C -1.665 174.497 176.117 0.075 0.000 1.019 99 I CA -1.876 59.479 61.300 0.092 0.000 1.302 99 I CB 1.361 39.481 38.000 0.200 0.000 1.401 99 I HN 0.249 nan 8.210 nan 0.000 0.485 100 P HA -0.004 nan 4.420 nan 0.000 0.268 100 P C 0.983 178.310 177.300 0.045 0.000 1.204 100 P CA -0.308 62.813 63.100 0.035 0.000 0.768 100 P CB 0.849 32.557 31.700 0.014 0.000 0.842 101 L N 4.709 125.964 121.223 0.054 0.000 2.064 101 L HA -0.176 4.164 4.340 0.000 0.000 0.216 101 L C -0.811 176.077 176.870 0.029 0.000 1.077 101 L CA 2.787 57.676 54.840 0.082 0.000 0.766 101 L CB -1.854 40.254 42.059 0.082 0.000 0.890 101 L HN 0.350 nan 8.230 nan 0.000 0.435 102 P HA -0.193 nan 4.420 nan 0.000 0.216 102 P C 1.770 179.018 177.300 -0.086 0.000 1.150 102 P CA 1.102 64.162 63.100 -0.066 0.000 0.837 102 P CB -0.003 31.660 31.700 -0.062 0.000 0.786 103 L N -1.008 120.157 121.223 -0.098 0.000 2.072 103 L HA -0.065 4.275 4.340 0.000 0.000 0.205 103 L C 2.200 178.937 176.870 -0.222 0.000 1.079 103 L CA 1.546 56.238 54.840 -0.246 0.000 0.752 103 L CB -1.123 40.803 42.059 -0.221 0.000 0.906 103 L HN -0.134 nan 8.230 nan 0.000 0.436 104 I N -0.440 120.134 120.570 0.007 0.000 2.127 104 I HA -0.364 3.806 4.170 0.000 0.000 0.241 104 I C 2.569 178.806 176.117 0.200 0.000 1.075 104 I CA 1.715 63.118 61.300 0.172 0.000 1.334 104 I CB -0.449 37.718 38.000 0.278 0.000 1.040 104 I HN 0.295 nan 8.210 nan 0.000 0.405 105 K N 0.615 121.107 120.400 0.154 0.000 2.020 105 K HA -0.262 4.058 4.320 0.000 0.000 0.212 105 K C 2.382 179.095 176.600 0.188 0.000 1.050 105 K CA 2.142 58.504 56.287 0.125 0.000 0.929 105 K CB -0.203 32.173 32.500 -0.207 0.000 0.714 105 K HN 0.187 nan 8.250 nan 0.000 0.443 106 S N -0.580 115.153 115.700 0.056 0.000 2.359 106 S HA -0.172 4.298 4.470 0.000 0.000 0.224 106 S C 1.986 176.711 174.600 0.208 0.000 1.035 106 S CA 1.122 59.372 58.200 0.083 0.000 1.018 106 S CB -0.415 62.764 63.200 -0.034 0.000 0.876 106 S HN 0.407 nan 8.310 nan 0.000 0.448 107 Y N 1.105 121.451 120.300 0.077 0.000 2.181 107 Y HA 0.029 4.579 4.550 -0.000 0.000 0.288 107 Y C 2.315 178.246 175.900 0.051 0.000 1.146 107 Y CA 0.581 58.705 58.100 0.040 0.000 1.164 107 Y CB -1.238 37.235 38.460 0.022 0.000 0.982 107 Y HN 0.314 nan 8.280 nan 0.000 0.515 108 L N -0.906 120.473 121.223 0.261 0.000 2.017 108 L HA -0.199 4.141 4.340 0.000 0.000 0.208 108 L C 2.231 179.177 176.870 0.125 0.000 1.073 108 L CA 1.525 56.466 54.840 0.170 0.000 0.745 108 L CB -1.280 40.842 42.059 0.104 0.000 0.894 108 L HN 0.113 nan 8.230 nan 0.000 0.432 109 F N 0.455 120.344 119.950 -0.101 0.000 2.091 109 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 109 F C 2.548 178.210 175.800 -0.230 0.000 1.103 109 F CA 2.144 59.850 58.000 -0.491 0.000 1.228 109 F CB -0.466 38.199 39.000 -0.559 0.000 0.984 109 F HN 0.263 nan 8.300 nan 0.000 0.477 110 Q N -0.141 119.645 119.800 -0.025 0.000 2.084 110 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 110 Q C 2.320 178.264 176.000 -0.093 0.000 0.978 110 Q CA 1.998 57.762 55.803 -0.064 0.000 0.844 110 Q CB -0.366 28.399 28.738 0.045 0.000 0.898 110 Q HN 0.457 nan 8.270 nan 0.000 0.426 111 L N 0.081 121.263 121.223 -0.068 0.000 2.056 111 L HA -0.180 4.160 4.340 0.000 0.000 0.207 111 L C 2.255 179.053 176.870 -0.121 0.000 1.078 111 L CA 0.791 55.577 54.840 -0.091 0.000 0.749 111 L CB -0.375 41.640 42.059 -0.072 0.000 0.901 111 L HN 0.211 nan 8.230 nan 0.000 0.433 112 L N -0.689 120.455 121.223 -0.132 0.000 2.083 112 L HA -0.245 4.095 4.340 0.000 0.000 0.209 112 L C 2.715 179.463 176.870 -0.203 0.000 1.083 112 L CA 1.311 56.063 54.840 -0.146 0.000 0.752 112 L CB -0.499 41.484 42.059 -0.127 0.000 0.899 112 L HN 0.324 nan 8.230 nan 0.000 0.433 113 Q N -0.427 119.206 119.800 -0.277 0.000 2.084 113 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 113 Q C 2.353 178.175 176.000 -0.296 0.000 0.978 113 Q CA 1.442 57.109 55.803 -0.226 0.000 0.844 113 Q CB -0.446 28.205 28.738 -0.144 0.000 0.898 113 Q HN 0.621 nan 8.270 nan 0.000 0.426 114 G N 0.974 109.618 108.800 -0.261 0.000 2.446 114 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 114 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 114 G C 1.333 176.111 174.900 -0.203 0.000 1.168 114 G CA 0.617 45.533 45.100 -0.307 0.000 0.771 114 G HN 0.197 nan 8.290 nan 0.000 0.551 115 L N 1.333 122.441 121.223 -0.192 0.000 2.027 115 L HA 0.189 4.529 4.340 0.000 0.000 0.206 115 L C 3.165 179.835 176.870 -0.333 0.000 1.074 115 L CA 1.952 56.621 54.840 -0.284 0.000 0.745 115 L CB -0.873 41.032 42.059 -0.257 0.000 0.898 115 L HN 0.262 nan 8.230 nan 0.000 0.433 116 A N -1.277 121.444 122.820 -0.164 0.000 1.908 116 A HA -0.289 4.031 4.320 0.000 0.000 0.218 116 A C 2.301 179.898 177.584 0.022 0.000 1.181 116 A CA 1.886 53.899 52.037 -0.040 0.000 0.627 116 A CB -1.154 17.840 19.000 -0.011 0.000 0.818 116 A HN 0.471 nan 8.150 nan 0.000 0.445 117 F N 0.389 120.240 119.950 -0.164 0.000 2.126 117 F HA -0.266 4.261 4.527 0.000 0.000 0.299 117 F C 2.544 178.388 175.800 0.073 0.000 1.096 117 F CA 1.811 59.756 58.000 -0.091 0.000 1.255 117 F CB -0.459 38.285 39.000 -0.427 0.000 0.997 117 F HN 0.328 nan 8.300 nan 0.000 0.479 118 C N -0.385 119.004 119.300 0.149 0.000 2.432 118 C HA -0.199 4.261 4.460 0.000 0.000 0.277 118 C C 2.681 177.846 174.990 0.292 0.000 1.249 118 C CA 1.122 60.268 59.018 0.213 0.000 1.725 118 C CB -1.555 26.329 27.740 0.241 0.000 2.028 118 C HN 0.490 nan 8.230 nan 0.000 0.477 119 H N 0.452 119.652 119.070 0.216 0.000 2.387 119 H HA -0.065 4.491 4.556 0.000 0.000 0.299 119 H C 2.506 177.926 175.328 0.153 0.000 1.090 119 H CA 1.632 57.847 56.048 0.277 0.000 1.332 119 H CB -0.748 29.144 29.762 0.216 0.000 1.386 119 H HN 0.352 nan 8.280 nan 0.000 0.516 120 S N -0.165 115.624 115.700 0.149 0.000 2.423 120 S HA -0.114 4.356 4.470 0.000 0.000 0.231 120 S C 0.736 175.128 174.600 -0.347 0.000 1.014 120 S CA 0.818 58.964 58.200 -0.090 0.000 0.965 120 S CB -0.118 62.981 63.200 -0.167 0.000 0.785 120 S HN 0.587 nan 8.310 nan 0.000 0.495 121 H N 0.597 119.549 119.070 -0.196 0.000 2.524 121 H HA 0.293 4.849 4.556 0.000 0.000 0.299 121 H C 0.434 175.643 175.328 -0.199 0.000 1.074 121 H CA -0.140 55.778 56.048 -0.217 0.000 1.115 121 H CB -0.040 29.557 29.762 -0.275 0.000 1.522 121 H HN 0.224 nan 8.280 nan 0.000 0.543 122 R N -1.662 118.676 120.500 -0.269 0.000 3.516 122 R HA -0.154 4.186 4.340 0.000 0.000 0.271 122 R C -1.591 174.445 176.300 -0.440 0.000 1.098 122 R CA 0.472 56.068 56.100 -0.841 0.000 0.732 122 R CB -3.243 26.538 30.300 -0.866 0.000 1.152 122 R HN 0.151 nan 8.270 nan 0.000 0.455 123 V N 1.179 121.198 119.914 0.175 0.000 2.448 123 V HA 0.507 4.627 4.120 0.000 0.000 0.295 123 V C 0.478 176.936 176.094 0.606 0.000 1.025 123 V CA -0.851 61.664 62.300 0.359 0.000 0.859 123 V CB 1.843 33.847 31.823 0.302 0.000 0.988 123 V HN 0.313 nan 8.190 nan 0.000 0.431 124 L N 4.112 125.637 121.223 0.504 0.000 2.295 124 L HA 0.486 4.826 4.340 0.000 0.000 0.285 124 L C 1.259 178.297 176.870 0.280 0.000 1.035 124 L CA -0.628 54.441 54.840 0.381 0.000 0.806 124 L CB 1.358 43.551 42.059 0.224 0.000 1.214 124 L HN 0.755 nan 8.230 nan 0.000 0.426 125 H N 4.524 123.687 119.070 0.156 0.000 2.355 125 H HA 0.042 4.598 4.556 0.000 0.000 0.303 125 H C 0.630 175.933 175.328 -0.041 0.000 1.061 125 H CA 1.128 57.148 56.048 -0.048 0.000 1.368 125 H CB 0.575 30.217 29.762 -0.201 0.000 1.412 125 H HN 0.607 nan 8.280 nan 0.000 0.523 126 R N 0.042 120.652 120.500 0.183 0.000 3.953 126 R HA -0.188 4.152 4.340 0.000 0.000 0.340 126 R C -0.613 175.752 176.300 0.109 0.000 1.195 126 R CA 1.055 57.224 56.100 0.115 0.000 0.929 126 R CB -1.674 28.665 30.300 0.065 0.000 1.402 126 R HN 0.329 nan 8.270 nan 0.000 0.540 127 D N 0.025 120.581 120.400 0.261 0.000 2.996 127 D HA 0.205 4.845 4.640 0.000 0.000 0.343 127 D C -0.381 175.976 176.300 0.096 0.000 1.574 127 D CA -0.210 53.873 54.000 0.139 0.000 0.773 127 D CB 0.355 41.185 40.800 0.049 0.000 1.241 127 D HN 0.114 nan 8.370 nan 0.000 0.469 128 L N 1.726 122.946 121.223 -0.004 0.000 2.453 128 L HA 0.284 4.624 4.340 0.000 0.000 0.272 128 L C 0.523 177.206 176.870 -0.312 0.000 1.182 128 L CA 0.531 55.227 54.840 -0.239 0.000 0.858 128 L CB 0.443 42.356 42.059 -0.242 0.000 1.120 128 L HN 0.137 nan 8.230 nan 0.000 0.474 129 K N 2.052 122.201 120.400 -0.418 0.000 2.685 129 K HA 0.319 4.639 4.320 0.000 0.000 0.290 129 K C -2.826 173.538 176.600 -0.393 0.000 1.018 129 K CA -1.325 54.539 56.287 -0.705 0.000 0.860 129 K CB 1.157 33.271 32.500 -0.643 0.000 1.498 129 K HN -0.067 nan 8.250 nan 0.000 0.390 130 P HA -0.158 nan 4.420 nan 0.000 0.219 130 P C 0.510 177.738 177.300 -0.120 0.000 1.146 130 P CA 1.224 64.237 63.100 -0.144 0.000 0.808 130 P CB 0.148 31.831 31.700 -0.029 0.000 0.779 131 Q N -0.953 118.776 119.800 -0.119 0.000 2.369 131 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 131 Q C 1.074 176.996 176.000 -0.128 0.000 0.963 131 Q CA 1.014 56.755 55.803 -0.103 0.000 0.894 131 Q CB -0.986 27.699 28.738 -0.087 0.000 0.965 131 Q HN 0.309 nan 8.270 nan 0.000 0.475 132 N N -0.433 118.176 118.700 -0.153 0.000 2.230 132 N HA 0.152 4.892 4.740 0.000 0.000 0.202 132 N C -0.718 174.682 175.510 -0.184 0.000 1.119 132 N CA 0.122 53.081 53.050 -0.152 0.000 0.851 132 N CB 0.720 39.133 38.487 -0.123 0.000 0.990 132 N HN 0.205 nan 8.380 nan 0.000 0.497 133 L N 1.418 122.524 121.223 -0.195 0.000 2.298 133 L HA 0.486 4.826 4.340 0.000 0.000 0.284 133 L C -0.522 176.214 176.870 -0.223 0.000 1.013 133 L CA -0.476 54.234 54.840 -0.217 0.000 0.824 133 L CB 1.469 43.391 42.059 -0.228 0.000 1.221 133 L HN -0.225 nan 8.230 nan 0.000 0.418 134 L N 5.134 126.221 121.223 -0.226 0.000 2.334 134 L HA 0.659 4.999 4.340 0.000 0.000 0.276 134 L C -0.213 176.500 176.870 -0.261 0.000 1.014 134 L CA -0.792 53.907 54.840 -0.234 0.000 0.815 134 L CB 2.088 44.010 42.059 -0.229 0.000 1.268 134 L HN 0.554 nan 8.230 nan 0.000 0.428 135 I N -0.267 120.149 120.570 -0.256 0.000 2.693 135 I HA 0.638 4.808 4.170 0.000 0.000 0.303 135 I C -0.693 175.361 176.117 -0.104 0.000 1.025 135 I CA -0.622 60.531 61.300 -0.246 0.000 1.086 135 I CB 2.004 39.779 38.000 -0.374 0.000 1.268 135 I HN 0.633 nan 8.210 nan 0.000 0.440 136 N N 1.355 120.031 118.700 -0.039 0.000 2.815 136 N HA 0.367 5.107 4.740 0.000 0.000 0.315 136 N C 0.357 175.861 175.510 -0.011 0.000 1.320 136 N CA -0.245 52.856 53.050 0.085 0.000 0.846 136 N CB 0.730 39.285 38.487 0.113 0.000 1.344 136 N HN 0.727 nan 8.380 nan 0.000 0.593 137 T N -3.691 110.799 114.554 -0.106 0.000 3.219 137 T HA 0.199 4.549 4.350 0.000 0.000 0.249 137 T C 0.073 174.742 174.700 -0.052 0.000 1.099 137 T CA 0.196 62.214 62.100 -0.137 0.000 0.988 137 T CB -0.375 68.335 68.868 -0.264 0.000 0.999 137 T HN 0.574 nan 8.240 nan 0.000 0.550 138 E N 0.683 120.874 120.200 -0.016 0.000 2.558 138 E HA 0.315 4.665 4.350 0.000 0.000 0.205 138 E C 1.307 177.917 176.600 0.017 0.000 1.006 138 E CA 0.036 56.437 56.400 0.001 0.000 0.961 138 E CB 0.480 30.184 29.700 0.006 0.000 1.044 138 E HN 0.631 nan 8.360 nan 0.000 0.465 139 G N 1.614 110.434 108.800 0.033 0.000 2.179 139 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 139 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 139 G C 0.532 175.518 174.900 0.143 0.000 0.977 139 G CA 0.189 45.333 45.100 0.073 0.000 0.641 139 G HN 0.485 nan 8.290 nan 0.000 0.533 140 A N -0.346 122.520 122.820 0.077 0.000 2.351 140 A HA 0.784 5.104 4.320 0.000 0.000 0.257 140 A C 0.121 177.687 177.584 -0.029 0.000 1.087 140 A CA 0.386 52.450 52.037 0.045 0.000 0.798 140 A CB 0.783 19.781 19.000 -0.004 0.000 1.033 140 A HN 1.393 nan 8.150 nan 0.000 0.488 141 I N 0.427 120.936 120.570 -0.100 0.000 2.647 141 I HA 0.548 4.718 4.170 0.000 0.000 0.295 141 I C -0.902 175.119 176.117 -0.159 0.000 1.078 141 I CA -0.623 60.510 61.300 -0.278 0.000 1.048 141 I CB 1.811 39.456 38.000 -0.593 0.000 1.239 141 I HN 0.707 nan 8.210 nan 0.000 0.421 142 K N 7.273 127.575 120.400 -0.163 0.000 2.469 142 K HA 0.516 4.836 4.320 0.000 0.000 0.254 142 K C -1.456 175.084 176.600 -0.100 0.000 0.939 142 K CA -0.848 55.383 56.287 -0.094 0.000 0.812 142 K CB 2.494 34.955 32.500 -0.066 0.000 1.301 142 K HN 0.499 nan 8.250 nan 0.000 0.433 143 L N 2.181 123.381 121.223 -0.039 0.000 2.410 143 L HA 0.385 4.725 4.340 0.000 0.000 0.273 143 L C 0.248 177.187 176.870 0.116 0.000 1.152 143 L CA -0.018 54.797 54.840 -0.043 0.000 0.855 143 L CB 0.558 42.619 42.059 0.003 0.000 1.129 143 L HN 0.776 nan 8.230 nan 0.000 0.463 144 A N 2.013 124.844 122.820 0.019 0.000 2.524 144 A HA 0.559 4.879 4.320 0.000 0.000 0.286 144 A C -0.570 177.067 177.584 0.089 0.000 1.203 144 A CA -0.447 51.636 52.037 0.077 0.000 0.736 144 A CB 1.225 20.158 19.000 -0.111 0.000 1.322 144 A HN 0.703 nan 8.150 nan 0.000 0.424 145 D N -1.424 119.003 120.400 0.045 0.000 3.278 145 D HA -0.149 4.491 4.640 0.000 0.000 0.233 145 D C -0.574 175.714 176.300 -0.020 0.000 1.149 145 D CA 0.643 54.650 54.000 0.013 0.000 0.957 145 D CB -1.157 39.612 40.800 -0.051 0.000 0.913 145 D HN 0.435 nan 8.370 nan 0.000 0.409 146 F N -0.019 119.920 119.950 -0.019 0.000 2.693 146 F HA 0.282 4.809 4.527 -0.000 0.000 0.303 146 F C 2.354 178.141 175.800 -0.023 0.000 1.143 146 F CA 0.454 58.391 58.000 -0.105 0.000 1.389 146 F CB 0.273 39.285 39.000 0.019 0.000 1.060 146 F HN 0.363 nan 8.300 nan 0.000 0.535 147 G N -0.342 108.566 108.800 0.179 0.000 2.470 147 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 147 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 147 G C 1.417 176.359 174.900 0.069 0.000 1.121 147 G CA 0.628 45.880 45.100 0.254 0.000 0.766 147 G HN 0.322 nan 8.290 nan 0.000 0.553 148 L N 0.567 121.765 121.223 -0.041 0.000 2.640 148 L HA 0.503 4.843 4.340 0.000 0.000 0.230 148 L C 1.685 178.515 176.870 -0.066 0.000 1.123 148 L CA -0.085 54.724 54.840 -0.053 0.000 0.900 148 L CB 0.198 42.217 42.059 -0.066 0.000 1.146 148 L HN 0.192 nan 8.230 nan 0.000 0.484 149 A N 0.736 123.507 122.820 -0.082 0.000 2.386 149 A HA 0.585 4.905 4.320 0.000 0.000 0.246 149 A C 0.356 177.965 177.584 0.042 0.000 1.089 149 A CA -0.065 51.966 52.037 -0.009 0.000 0.790 149 A CB 0.249 19.326 19.000 0.128 0.000 1.042 149 A HN 0.427 nan 8.150 nan 0.000 0.497 150 R N -0.674 119.864 120.500 0.065 0.000 2.692 150 R HA 0.655 4.995 4.340 0.000 0.000 0.269 150 R C -0.901 175.426 176.300 0.045 0.000 1.030 150 R CA -0.043 56.067 56.100 0.016 0.000 0.882 150 R CB 1.054 31.306 30.300 -0.078 0.000 1.250 150 R HN 1.160 nan 8.270 nan 0.000 0.465 151 A N 2.541 125.353 122.820 -0.013 0.000 2.366 151 A HA 0.573 4.893 4.320 0.000 0.000 0.272 151 A C -0.495 177.054 177.584 -0.059 0.000 1.135 151 A CA -0.596 51.425 52.037 -0.027 0.000 0.804 151 A CB -0.226 18.747 19.000 -0.044 0.000 1.064 151 A HN 0.588 nan 8.150 nan 0.000 0.499 152 F N 1.301 121.181 119.950 -0.116 0.000 2.509 152 F HA 0.889 5.416 4.527 -0.000 0.000 0.334 152 F C 0.451 176.274 175.800 0.039 0.000 1.060 152 F CA -0.799 57.145 58.000 -0.094 0.000 0.997 152 F CB 1.005 39.988 39.000 -0.028 0.000 1.271 152 F HN 0.649 nan 8.300 nan 0.000 0.488 153 G N -0.168 108.849 108.800 0.362 0.000 2.537 153 G HA2 0.596 4.556 3.960 0.000 0.000 0.308 153 G HA3 0.596 4.556 3.960 0.000 0.000 0.308 153 G C -2.085 172.953 174.900 0.231 0.000 1.237 153 G CA -1.085 44.121 45.100 0.177 0.000 0.968 153 G HN 0.672 nan 8.290 nan 0.000 0.481 154 V N 2.752 122.726 119.914 0.101 0.000 2.350 154 V HA 0.405 4.525 4.120 0.000 0.000 0.285 154 V C -1.497 174.613 176.094 0.026 0.000 1.014 154 V CA -0.984 61.368 62.300 0.088 0.000 0.831 154 V CB 1.047 32.903 31.823 0.055 0.000 1.000 154 V HN 0.802 nan 8.190 nan 0.000 0.433 155 P HA 0.427 nan 4.420 nan 0.000 0.276 155 P C -0.275 177.001 177.300 -0.041 0.000 1.252 155 P CA -0.323 62.755 63.100 -0.038 0.000 0.802 155 P CB 0.963 32.587 31.700 -0.127 0.000 1.035 156 V N -0.587 119.291 119.914 -0.060 0.000 2.999 156 V HA 0.293 4.413 4.120 0.000 0.000 0.307 156 V C 0.665 176.571 176.094 -0.313 0.000 1.084 156 V CA -0.451 61.813 62.300 -0.061 0.000 1.155 156 V CB -0.157 31.630 31.823 -0.060 0.000 0.975 156 V HN 0.851 nan 8.190 nan 0.000 0.490 157 R N 1.705 121.969 120.500 -0.393 0.000 2.893 157 R HA 0.589 4.929 4.340 0.000 0.000 0.245 157 R C -0.222 175.727 176.300 -0.585 0.000 1.192 157 R CA -0.665 55.260 56.100 -0.292 0.000 1.077 157 R CB 0.498 30.715 30.300 -0.139 0.000 1.253 157 R HN 0.625 nan 8.270 nan 0.000 0.505 158 T N 1.598 116.004 114.554 -0.247 0.000 2.902 158 T HA 0.129 4.479 4.350 0.000 0.000 0.301 158 T C -0.869 173.578 174.700 -0.422 0.000 1.012 158 T CA 0.546 62.437 62.100 -0.348 0.000 1.151 158 T CB -0.171 68.587 68.868 -0.183 0.000 0.946 158 T HN 0.270 nan 8.240 nan 0.000 0.542 162 E N 2.483 122.629 120.200 -0.091 0.000 2.222 162 E HA 0.331 4.681 4.350 0.000 0.000 0.312 162 E C -0.823 175.719 176.600 -0.097 0.000 1.263 162 E CA 0.065 56.372 56.400 -0.154 0.000 1.356 162 E CB 1.036 30.712 29.700 -0.040 0.000 1.180 162 E HN 0.101 nan 8.360 nan 0.000 0.494 163 V N 1.158 120.980 119.914 -0.153 0.000 2.925 163 V HA 0.433 4.553 4.120 0.000 0.000 0.311 163 V C -0.869 175.163 176.094 -0.103 0.000 1.104 163 V CA -0.975 61.267 62.300 -0.097 0.000 0.954 163 V CB 2.183 33.962 31.823 -0.074 0.000 1.022 163 V HN 0.249 nan 8.190 nan 0.000 0.427 164 V N 2.853 122.744 119.914 -0.038 0.000 3.424 164 V HA -0.161 3.959 4.120 0.000 0.000 0.491 164 V C 0.183 176.300 176.094 0.038 0.000 0.682 164 V CA 0.409 62.721 62.300 0.020 0.000 2.038 164 V CB -1.256 30.589 31.823 0.036 0.000 2.479 164 V HN 1.079 nan 8.190 nan 0.000 0.504 165 T N 5.623 120.226 114.554 0.083 0.000 2.937 165 T HA 0.192 4.542 4.350 0.000 0.000 0.316 165 T C 1.065 175.836 174.700 0.118 0.000 1.079 165 T CA 0.514 62.659 62.100 0.075 0.000 1.131 165 T CB 0.692 69.625 68.868 0.108 0.000 1.000 165 T HN 0.867 nan 8.240 nan 0.000 0.549 166 L N 2.494 123.732 121.223 0.025 0.000 2.012 166 L HA -0.060 4.280 4.340 0.000 0.000 0.210 166 L C 1.847 178.835 176.870 0.197 0.000 1.073 166 L CA 1.863 56.745 54.840 0.071 0.000 0.748 166 L CB -0.637 41.447 42.059 0.040 0.000 0.891 166 L HN 0.737 nan 8.230 nan 0.000 0.431 167 W N -1.060 120.184 121.300 -0.092 0.000 2.421 167 W HA -0.142 4.518 4.660 -0.000 0.000 0.270 167 W C 1.735 178.008 176.519 -0.410 0.000 1.233 167 W CA 0.655 57.825 57.345 -0.291 0.000 1.226 167 W CB -1.035 28.105 29.460 -0.534 0.000 1.121 167 W HN 0.281 nan 8.180 nan 0.000 0.579 168 Y N -0.791 119.744 120.300 0.392 0.000 2.555 168 Y HA 0.253 4.803 4.550 -0.000 0.000 0.259 168 Y C 1.180 177.316 175.900 0.392 0.000 1.179 168 Y CA -0.653 57.666 58.100 0.366 0.000 1.230 168 Y CB -0.401 38.198 38.460 0.231 0.000 1.146 168 Y HN -0.317 nan 8.280 nan 0.000 0.526 169 R N 1.859 122.556 120.500 0.328 0.000 2.298 169 R HA 0.570 4.910 4.340 0.000 0.000 0.310 169 R C 0.144 176.370 176.300 -0.124 0.000 1.068 169 R CA -0.288 55.886 56.100 0.123 0.000 0.957 169 R CB 0.452 30.767 30.300 0.026 0.000 1.003 169 R HN 0.218 nan 8.270 nan 0.000 0.454 170 A N 6.430 129.062 122.820 -0.313 0.000 2.483 170 A HA 0.181 4.501 4.320 0.000 0.000 0.238 170 A C -1.534 175.698 177.584 -0.586 0.000 1.070 170 A CA -1.202 50.321 52.037 -0.857 0.000 0.770 170 A CB 0.122 18.897 19.000 -0.374 0.000 1.008 170 A HN 0.760 nan 8.150 nan 0.000 0.497 171 P HA -0.198 nan 4.420 nan 0.000 0.218 171 P C 1.008 178.420 177.300 0.187 0.000 1.149 171 P CA 1.527 64.536 63.100 -0.153 0.000 0.817 171 P CB 0.036 31.747 31.700 0.019 0.000 0.785 172 E N 0.385 120.714 120.200 0.215 0.000 2.268 172 E HA -0.121 4.229 4.350 0.000 0.000 0.195 172 E C 2.052 178.771 176.600 0.199 0.000 0.995 172 E CA 0.881 57.486 56.400 0.341 0.000 0.836 172 E CB -1.007 28.899 29.700 0.342 0.000 0.763 172 E HN 0.316 nan 8.360 nan 0.000 0.491 173 I N 0.851 121.466 120.570 0.075 0.000 2.296 173 I HA -0.172 3.998 4.170 0.000 0.000 0.242 173 I C 2.622 178.825 176.117 0.143 0.000 1.087 173 I CA 0.492 61.835 61.300 0.072 0.000 1.393 173 I CB -0.191 37.736 38.000 -0.122 0.000 1.093 173 I HN -0.020 nan 8.210 nan 0.000 0.421 174 L N 0.366 121.623 121.223 0.057 0.000 2.129 174 L HA -0.215 4.125 4.340 0.000 0.000 0.212 174 L C 2.071 179.020 176.870 0.133 0.000 1.087 174 L CA 1.386 56.265 54.840 0.065 0.000 0.757 174 L CB -0.387 41.654 42.059 -0.031 0.000 0.896 174 L HN 0.293 nan 8.230 nan 0.000 0.434 175 L N -0.696 120.622 121.223 0.159 0.000 2.611 175 L HA 0.205 4.545 4.340 0.000 0.000 0.229 175 L C 1.301 178.231 176.870 0.100 0.000 1.137 175 L CA 0.359 55.296 54.840 0.162 0.000 0.901 175 L CB -0.250 41.908 42.059 0.166 0.000 1.098 175 L HN 0.418 nan 8.230 nan 0.000 0.456 176 G N 0.014 108.874 108.800 0.101 0.000 2.160 176 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 176 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 176 G C 0.341 175.235 174.900 -0.010 0.000 1.022 176 G CA 0.116 45.208 45.100 -0.014 0.000 0.741 176 G HN 0.389 nan 8.290 nan 0.000 0.508 177 C N 0.805 120.147 119.300 0.070 0.000 2.642 177 C HA 0.445 4.905 4.460 0.000 0.000 0.420 177 C C 2.373 177.353 174.990 -0.017 0.000 1.349 177 C CA 0.662 59.706 59.018 0.044 0.000 1.821 177 C CB 0.367 28.194 27.740 0.145 0.000 2.637 177 C HN 0.739 nan 8.230 nan 0.000 0.605 178 K N 3.104 123.391 120.400 -0.189 0.000 2.362 178 K HA -0.078 4.242 4.320 0.000 0.000 0.200 178 K C -0.654 175.671 176.600 -0.458 0.000 1.046 178 K CA 1.201 57.256 56.287 -0.387 0.000 0.952 178 K CB -0.060 32.083 32.500 -0.596 0.000 0.753 178 K HN 0.756 nan 8.250 nan 0.000 0.466 179 Y N 0.698 120.995 120.300 -0.005 0.000 2.376 179 Y HA 0.325 4.875 4.550 -0.000 0.000 0.340 179 Y C -0.565 175.384 175.900 0.082 0.000 0.965 179 Y CA -1.733 56.324 58.100 -0.071 0.000 1.078 179 Y CB 1.282 39.698 38.460 -0.074 0.000 1.193 179 Y HN 0.061 nan 8.280 nan 0.000 0.452 180 Y N -0.726 119.679 120.300 0.175 0.000 2.576 180 Y HA 0.898 5.448 4.550 0.000 0.000 0.346 180 Y C -0.440 175.513 175.900 0.088 0.000 1.018 180 Y CA -1.227 56.953 58.100 0.134 0.000 1.050 180 Y CB 1.913 40.452 38.460 0.131 0.000 1.280 180 Y HN 0.530 nan 8.280 nan 0.000 0.474 181 S N -0.672 115.175 115.700 0.245 0.000 3.359 181 S HA 0.279 4.749 4.470 0.000 0.000 0.323 181 S C 1.020 175.561 174.600 -0.098 0.000 1.143 181 S CA -0.039 58.135 58.200 -0.043 0.000 0.989 181 S CB 0.495 63.595 63.200 -0.166 0.000 1.375 181 S HN 1.060 nan 8.310 nan 0.000 0.728 182 T N 0.807 115.133 114.554 -0.380 0.000 2.778 182 T HA -0.076 4.274 4.350 0.000 0.000 0.269 182 T C 1.747 176.368 174.700 -0.132 0.000 1.050 182 T CA 1.724 63.507 62.100 -0.529 0.000 1.137 182 T CB -1.015 67.322 68.868 -0.886 0.000 0.860 182 T HN 0.743 nan 8.240 nan 0.000 0.468 183 A N 1.583 124.389 122.820 -0.024 0.000 2.131 183 A HA 0.092 4.412 4.320 0.000 0.000 0.220 183 A C 2.657 180.339 177.584 0.163 0.000 1.158 183 A CA 1.548 53.641 52.037 0.093 0.000 0.665 183 A CB -1.070 17.983 19.000 0.088 0.000 0.795 183 A HN 0.895 nan 8.150 nan 0.000 0.460 184 V N -2.440 117.555 119.914 0.135 0.000 2.548 184 V HA -0.148 3.972 4.120 0.000 0.000 0.249 184 V C 1.611 177.834 176.094 0.214 0.000 1.055 184 V CA 2.340 64.726 62.300 0.143 0.000 1.065 184 V CB -0.610 31.227 31.823 0.024 0.000 0.681 184 V HN 0.369 nan 8.190 nan 0.000 0.462 185 D N 0.482 121.017 120.400 0.225 0.000 2.194 185 D HA 0.014 4.654 4.640 0.000 0.000 0.204 185 D C 2.178 178.613 176.300 0.224 0.000 0.964 185 D CA 1.150 55.293 54.000 0.238 0.000 0.846 185 D CB 0.004 41.000 40.800 0.327 0.000 0.962 185 D HN 0.414 nan 8.370 nan 0.000 0.490 186 I N 0.429 121.150 120.570 0.251 0.000 2.252 186 I HA -0.204 3.966 4.170 0.000 0.000 0.245 186 I C 2.380 178.628 176.117 0.218 0.000 1.102 186 I CA 0.683 62.109 61.300 0.209 0.000 1.385 186 I CB -1.074 37.047 38.000 0.201 0.000 1.064 186 I HN 0.271 nan 8.210 nan 0.000 0.414 187 W N 2.312 123.682 121.300 0.116 0.000 2.317 187 W HA -0.264 4.396 4.660 0.000 0.000 0.318 187 W C 2.558 179.177 176.519 0.166 0.000 1.227 187 W CA 2.120 59.542 57.345 0.128 0.000 1.269 187 W CB -0.352 29.173 29.460 0.109 0.000 1.155 187 W HN 0.119 nan 8.180 nan 0.000 0.484 188 S N 1.313 117.241 115.700 0.380 0.000 2.370 188 S HA -0.229 4.241 4.470 0.000 0.000 0.226 188 S C 1.972 176.667 174.600 0.158 0.000 1.033 188 S CA 1.522 59.905 58.200 0.306 0.000 1.011 188 S CB -0.917 62.437 63.200 0.256 0.000 0.852 188 S HN 0.305 nan 8.310 nan 0.000 0.457 189 L N 1.087 122.370 121.223 0.100 0.000 2.093 189 L HA -0.055 4.285 4.340 0.000 0.000 0.208 189 L C 2.581 179.504 176.870 0.089 0.000 1.085 189 L CA 1.192 56.072 54.840 0.066 0.000 0.755 189 L CB -1.107 40.980 42.059 0.046 0.000 0.904 189 L HN 0.469 nan 8.230 nan 0.000 0.435 190 G N -0.700 108.126 108.800 0.044 0.000 2.440 190 G HA2 -0.294 3.667 3.960 0.000 0.000 0.218 190 G HA3 -0.294 3.667 3.960 0.000 0.000 0.218 190 G C 1.564 176.419 174.900 -0.075 0.000 1.154 190 G CA 1.040 46.138 45.100 -0.002 0.000 0.767 190 G HN 0.473 nan 8.290 nan 0.000 0.552 191 C N 0.240 119.468 119.300 -0.120 0.000 2.435 191 C HA 0.142 4.603 4.460 0.000 0.000 0.279 191 C C 2.794 177.819 174.990 0.058 0.000 1.321 191 C CA 0.241 59.202 59.018 -0.095 0.000 1.752 191 C CB -0.904 26.866 27.740 0.051 0.000 1.959 191 C HN 0.466 nan 8.230 nan 0.000 0.500 192 I N -0.146 120.513 120.570 0.147 0.000 2.500 192 I HA -0.117 4.053 4.170 0.000 0.000 0.252 192 I C 2.424 178.649 176.117 0.180 0.000 1.142 192 I CA 1.059 62.451 61.300 0.153 0.000 1.451 192 I CB -0.513 37.532 38.000 0.075 0.000 1.093 192 I HN 0.216 nan 8.210 nan 0.000 0.430 193 F N 2.532 122.481 119.950 -0.001 0.000 2.069 193 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 193 F C 2.497 178.267 175.800 -0.051 0.000 1.113 193 F CA 1.398 59.396 58.000 -0.005 0.000 1.214 193 F CB -0.874 38.107 39.000 -0.032 0.000 0.978 193 F HN 0.029 nan 8.300 nan 0.000 0.474 194 A N -0.109 122.615 122.820 -0.160 0.000 1.908 194 A HA -0.270 4.050 4.320 0.000 0.000 0.218 194 A C 2.273 179.742 177.584 -0.192 0.000 1.181 194 A CA 1.877 53.718 52.037 -0.327 0.000 0.627 194 A CB -1.095 17.660 19.000 -0.407 0.000 0.818 194 A HN 0.590 nan 8.150 nan 0.000 0.445 195 E N -0.969 119.183 120.200 -0.082 0.000 2.204 195 E HA -0.118 4.232 4.350 0.000 0.000 0.194 195 E C 1.982 178.601 176.600 0.032 0.000 0.989 195 E CA 0.893 57.278 56.400 -0.026 0.000 0.824 195 E CB -0.171 29.564 29.700 0.058 0.000 0.756 195 E HN 0.652 nan 8.360 nan 0.000 0.477 196 M N -0.177 119.479 119.600 0.094 0.000 2.175 196 M HA -0.135 4.345 4.480 0.000 0.000 0.264 196 M C 2.115 178.475 176.300 0.100 0.000 1.063 196 M CA 0.931 56.322 55.300 0.152 0.000 1.119 196 M CB 0.211 32.965 32.600 0.257 0.000 1.377 196 M HN 0.105 nan 8.290 nan 0.000 0.415 197 V N -0.246 119.691 119.914 0.038 0.000 2.283 197 V HA -0.200 3.920 4.120 0.000 0.000 0.243 197 V C 2.444 178.507 176.094 -0.053 0.000 1.039 197 V CA 2.266 64.555 62.300 -0.017 0.000 1.016 197 V CB -1.178 30.577 31.823 -0.113 0.000 0.650 197 V HN 0.599 nan 8.190 nan 0.000 0.449 198 T N -3.040 111.458 114.554 -0.093 0.000 3.081 198 T HA 0.035 4.385 4.350 0.000 0.000 0.255 198 T C 1.094 175.751 174.700 -0.073 0.000 1.113 198 T CA 0.183 62.220 62.100 -0.104 0.000 1.082 198 T CB -0.201 68.572 68.868 -0.158 0.000 0.939 198 T HN 0.404 nan 8.240 nan 0.000 0.506 199 R N 1.114 121.589 120.500 -0.041 0.000 3.531 199 R HA -0.150 4.190 4.340 0.000 0.000 0.280 199 R C -0.313 175.970 176.300 -0.029 0.000 1.130 199 R CA 0.899 56.991 56.100 -0.014 0.000 0.757 199 R CB -1.561 28.731 30.300 -0.012 0.000 1.218 199 R HN 0.839 nan 8.270 nan 0.000 0.454 200 R N -1.984 118.480 120.500 -0.059 0.000 2.663 200 R HA 0.671 5.011 4.340 0.000 0.000 0.267 200 R C -1.074 175.142 176.300 -0.140 0.000 1.038 200 R CA -0.465 55.582 56.100 -0.089 0.000 0.886 200 R CB 1.186 31.411 30.300 -0.126 0.000 1.249 200 R HN 0.052 nan 8.270 nan 0.000 0.463 201 A N 2.036 124.744 122.820 -0.187 0.000 2.546 201 A HA 0.122 4.442 4.320 0.000 0.000 0.243 201 A C 0.908 178.234 177.584 -0.429 0.000 1.063 201 A CA -0.472 51.387 52.037 -0.296 0.000 0.757 201 A CB 0.244 18.915 19.000 -0.549 0.000 0.991 201 A HN 0.729 nan 8.150 nan 0.000 0.503 202 L N 2.263 123.190 121.223 -0.493 0.000 2.093 202 L HA 0.124 4.465 4.340 0.000 0.000 0.208 202 L C 0.102 176.470 176.870 -0.836 0.000 1.085 202 L CA 1.893 56.273 54.840 -0.766 0.000 0.755 202 L CB -0.284 41.160 42.059 -1.025 0.000 0.904 202 L HN 0.603 nan 8.230 nan 0.000 0.435 203 F N 0.811 120.540 119.950 -0.368 0.000 2.584 203 F HA 0.400 4.927 4.527 0.000 0.000 0.328 203 F C -2.170 173.273 175.800 -0.593 0.000 1.407 203 F CA -2.814 54.978 58.000 -0.346 0.000 1.145 203 F CB 0.237 39.141 39.000 -0.161 0.000 1.440 203 F HN 0.012 nan 8.300 nan 0.000 0.580 204 P HA 0.182 nan 4.420 nan 0.000 0.219 204 P C 0.591 177.541 177.300 -0.583 0.000 1.832 204 P CA 0.239 62.460 63.100 -1.465 0.000 1.014 204 P CB 0.438 31.276 31.700 -1.437 0.000 1.939 205 G N 1.583 110.258 108.800 -0.207 0.000 2.527 205 G HA2 0.178 4.138 3.960 0.000 0.000 0.248 205 G HA3 0.178 4.138 3.960 0.000 0.000 0.248 205 G C 0.166 175.199 174.900 0.222 0.000 1.231 205 G CA -0.470 44.646 45.100 0.027 0.000 0.838 205 G HN 0.228 nan 8.290 nan 0.000 0.570 206 D N -1.499 118.972 120.400 0.118 0.000 2.398 206 D HA 0.212 4.852 4.640 0.000 0.000 0.210 206 D C 0.903 177.234 176.300 0.051 0.000 1.094 206 D CA 0.237 54.312 54.000 0.126 0.000 0.839 206 D CB 0.632 41.491 40.800 0.098 0.000 0.963 206 D HN 0.470 nan 8.370 nan 0.000 0.506 207 S N -1.201 114.506 115.700 0.011 0.000 2.625 207 S HA 0.295 4.765 4.470 0.000 0.000 0.271 207 S C 0.436 174.997 174.600 -0.064 0.000 1.161 207 S CA -0.895 57.289 58.200 -0.028 0.000 0.820 207 S CB 1.764 64.936 63.200 -0.047 0.000 1.137 207 S HN -0.111 nan 8.310 nan 0.000 0.470 208 E N -0.011 120.145 120.200 -0.074 0.000 2.051 208 E HA -0.122 4.228 4.350 0.000 0.000 0.192 208 E C 1.607 178.084 176.600 -0.204 0.000 0.991 208 E CA 1.430 57.770 56.400 -0.101 0.000 0.799 208 E CB -0.290 29.377 29.700 -0.055 0.000 0.748 208 E HN 0.585 nan 8.360 nan 0.000 0.449 209 I N 1.737 122.153 120.570 -0.257 0.000 2.315 209 I HA -0.225 3.945 4.170 0.000 0.000 0.248 209 I C 1.964 177.701 176.117 -0.632 0.000 1.117 209 I CA 1.349 62.342 61.300 -0.511 0.000 1.404 209 I CB -0.089 37.605 38.000 -0.510 0.000 1.071 209 I HN -0.007 nan 8.210 nan 0.000 0.419 210 D N -0.228 119.962 120.400 -0.350 0.000 2.117 210 D HA -0.286 4.354 4.640 0.000 0.000 0.197 210 D C 2.127 178.298 176.300 -0.217 0.000 0.987 210 D CA 1.478 55.343 54.000 -0.225 0.000 0.829 210 D CB -0.147 40.590 40.800 -0.104 0.000 0.961 210 D HN 0.375 nan 8.370 nan 0.000 0.460 211 Q N -0.079 119.601 119.800 -0.201 0.000 2.061 211 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 211 Q C 2.381 178.178 176.000 -0.338 0.000 0.984 211 Q CA 1.348 57.040 55.803 -0.185 0.000 0.846 211 Q CB -0.461 28.218 28.738 -0.098 0.000 0.902 211 Q HN 0.408 nan 8.270 nan 0.000 0.421 212 L N -0.817 120.131 121.223 -0.458 0.000 2.046 212 L HA -0.150 4.190 4.340 0.000 0.000 0.208 212 L C 2.080 178.403 176.870 -0.913 0.000 1.077 212 L CA 0.839 55.218 54.840 -0.769 0.000 0.747 212 L CB -0.448 41.107 42.059 -0.839 0.000 0.896 212 L HN 0.266 nan 8.230 nan 0.000 0.432 213 F N 0.267 119.801 119.950 -0.694 0.000 2.186 213 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 213 F C 2.672 178.155 175.800 -0.528 0.000 1.090 213 F CA 1.001 58.702 58.000 -0.499 0.000 1.307 213 F CB -0.876 38.006 39.000 -0.197 0.000 1.019 213 F HN -0.006 nan 8.300 nan 0.000 0.489 214 R N -0.049 120.311 120.500 -0.234 0.000 2.115 214 R HA -0.089 4.251 4.340 0.000 0.000 0.230 214 R C 2.251 178.412 176.300 -0.232 0.000 1.111 214 R CA 1.078 57.054 56.100 -0.206 0.000 0.976 214 R CB -0.352 29.894 30.300 -0.090 0.000 0.870 214 R HN 0.250 nan 8.270 nan 0.000 0.445 215 I N -0.144 120.141 120.570 -0.474 0.000 2.202 215 I HA -0.248 3.922 4.170 0.000 0.000 0.242 215 I C 1.569 177.712 176.117 0.044 0.000 1.091 215 I CA 1.030 61.971 61.300 -0.598 0.000 1.368 215 I CB -0.204 37.444 38.000 -0.588 0.000 1.058 215 I HN 0.037 nan 8.210 nan 0.000 0.410 216 F N 1.234 121.199 119.950 0.025 0.000 2.126 216 F HA -0.172 4.355 4.527 0.000 0.000 0.299 216 F C 2.612 178.443 175.800 0.051 0.000 1.096 216 F CA 1.211 59.321 58.000 0.182 0.000 1.255 216 F CB -1.280 37.912 39.000 0.319 0.000 0.997 216 F HN 0.002 nan 8.300 nan 0.000 0.479 217 R N -0.759 119.646 120.500 -0.158 0.000 2.189 217 R HA -0.079 4.261 4.340 0.000 0.000 0.223 217 R C 1.917 178.168 176.300 -0.082 0.000 1.092 217 R CA 1.567 57.432 56.100 -0.392 0.000 0.989 217 R CB -0.507 29.354 30.300 -0.732 0.000 0.876 217 R HN 0.253 nan 8.270 nan 0.000 0.457 218 T N 0.325 114.906 114.554 0.046 0.000 2.983 218 T HA 0.130 4.480 4.350 0.000 0.000 0.250 218 T C 1.571 176.365 174.700 0.157 0.000 1.037 218 T CA 0.569 62.727 62.100 0.097 0.000 1.142 218 T CB 0.262 69.270 68.868 0.232 0.000 0.876 218 T HN 0.094 nan 8.240 nan 0.000 0.455 219 L N 0.340 121.711 121.223 0.247 0.000 2.616 219 L HA 0.418 4.758 4.340 0.000 0.000 0.229 219 L C 1.077 178.169 176.870 0.371 0.000 1.110 219 L CA -0.264 54.743 54.840 0.279 0.000 0.884 219 L CB -0.088 42.047 42.059 0.127 0.000 1.115 219 L HN 0.413 nan 8.230 nan 0.000 0.481 220 G N 0.340 109.366 108.800 0.376 0.000 2.692 220 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 220 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 220 G C -0.309 174.789 174.900 0.329 0.000 1.243 220 G CA -0.869 44.435 45.100 0.341 0.000 0.782 220 G HN -0.076 nan 8.290 nan 0.000 0.625 221 T N 4.497 119.141 114.554 0.150 0.000 2.799 221 T HA 0.485 4.835 4.350 0.000 0.000 0.296 221 T C -1.315 173.229 174.700 -0.261 0.000 0.947 221 T CA 0.192 62.130 62.100 -0.270 0.000 1.141 221 T CB 1.202 69.930 68.868 -0.235 0.000 0.891 221 T HN 0.651 nan 8.240 nan 0.000 0.533 222 P HA 0.307 nan 4.420 nan 0.000 0.279 222 P C -1.013 176.177 177.300 -0.184 0.000 1.239 222 P CA -0.460 62.432 63.100 -0.346 0.000 0.789 222 P CB 1.068 32.330 31.700 -0.730 0.000 0.933 223 D N 0.802 121.147 120.400 -0.091 0.000 2.727 223 D HA 0.164 4.804 4.640 0.000 0.000 0.264 223 D C 0.931 177.190 176.300 -0.069 0.000 1.101 223 D CA -0.578 53.367 54.000 -0.091 0.000 1.122 223 D CB 0.166 40.937 40.800 -0.047 0.000 1.390 223 D HN 0.121 nan 8.370 nan 0.000 0.606 224 E N -0.541 119.607 120.200 -0.087 0.000 2.209 224 E HA -0.068 4.282 4.350 0.000 0.000 0.196 224 E C 1.959 178.568 176.600 0.016 0.000 0.993 224 E CA 0.618 56.982 56.400 -0.061 0.000 0.819 224 E CB -0.139 29.513 29.700 -0.079 0.000 0.745 224 E HN 0.330 nan 8.360 nan 0.000 0.477 225 V N 0.759 120.688 119.914 0.026 0.000 2.283 225 V HA -0.160 3.960 4.120 0.000 0.000 0.243 225 V C 2.455 178.609 176.094 0.099 0.000 1.039 225 V CA 1.527 63.859 62.300 0.054 0.000 1.016 225 V CB -0.418 31.428 31.823 0.038 0.000 0.650 225 V HN 0.164 nan 8.190 nan 0.000 0.449 226 V N -1.498 118.484 119.914 0.112 0.000 2.548 226 V HA -0.088 4.032 4.120 0.000 0.000 0.249 226 V C 0.546 176.802 176.094 0.270 0.000 1.055 226 V CA 1.328 63.726 62.300 0.163 0.000 1.065 226 V CB 0.209 32.127 31.823 0.159 0.000 0.681 226 V HN 0.702 nan 8.190 nan 0.000 0.462 227 W N 2.160 123.465 121.300 0.008 0.000 2.409 227 W HA 0.526 5.186 4.660 0.000 0.000 0.285 227 W C -3.184 173.321 176.519 -0.022 0.000 1.030 227 W CA -3.293 54.062 57.345 0.016 0.000 1.330 227 W CB 0.476 29.922 29.460 -0.023 0.000 1.236 227 W HN 0.119 nan 8.180 nan 0.000 0.341 228 P HA 0.236 nan 4.420 nan 0.000 0.264 228 P C 0.907 178.203 177.300 -0.006 0.000 1.183 228 P CA 2.548 65.700 63.100 0.087 0.000 0.763 228 P CB 0.830 32.595 31.700 0.109 0.000 0.807 229 G N 1.507 110.224 108.800 -0.138 0.000 2.225 229 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 229 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 229 G C 0.919 175.537 174.900 -0.469 0.000 0.988 229 G CA 0.318 45.279 45.100 -0.231 0.000 0.625 229 G HN 0.416 nan 8.290 nan 0.000 0.527 230 V N 0.312 119.802 119.914 -0.705 0.000 2.407 230 V HA -0.078 4.042 4.120 0.000 0.000 0.248 230 V C 2.933 178.470 176.094 -0.928 0.000 1.055 230 V CA 2.952 64.665 62.300 -0.978 0.000 1.049 230 V CB -1.696 29.565 31.823 -0.936 0.000 0.662 230 V HN 1.007 nan 8.190 nan 0.000 0.455 231 T N -2.649 111.352 114.554 -0.922 0.000 3.113 231 T HA -0.007 4.343 4.350 0.000 0.000 0.263 231 T C 1.565 175.900 174.700 -0.608 0.000 1.143 231 T CA 1.241 62.598 62.100 -1.238 0.000 1.090 231 T CB -0.244 68.161 68.868 -0.771 0.000 0.922 231 T HN 0.472 nan 8.240 nan 0.000 0.521 232 S N 0.419 115.878 115.700 -0.401 0.000 2.540 232 S HA 0.406 4.876 4.470 0.000 0.000 0.218 232 S C 0.652 175.150 174.600 -0.170 0.000 0.977 232 S CA -0.415 57.656 58.200 -0.214 0.000 0.918 232 S CB -0.227 62.873 63.200 -0.168 0.000 0.806 232 S HN 0.498 nan 8.310 nan 0.000 0.496 233 M N 2.176 121.643 119.600 -0.222 0.000 2.250 233 M HA 0.080 4.560 4.480 0.000 0.000 0.337 233 M C -1.646 174.632 176.300 -0.036 0.000 1.161 233 M CA -1.285 53.934 55.300 -0.134 0.000 1.088 233 M CB 0.011 32.499 32.600 -0.187 0.000 1.639 233 M HN -0.110 nan 8.290 nan 0.000 0.447 234 P HA -0.175 nan 4.420 nan 0.000 0.217 234 P C 0.071 177.372 177.300 0.001 0.000 1.148 234 P CA 1.413 64.494 63.100 -0.031 0.000 0.828 234 P CB 0.205 31.868 31.700 -0.061 0.000 0.783 235 D N -3.509 116.920 120.400 0.049 0.000 2.538 235 D HA 0.068 4.708 4.640 0.000 0.000 0.231 235 D C -0.179 176.211 176.300 0.149 0.000 1.229 235 D CA -0.381 53.667 54.000 0.078 0.000 0.828 235 D CB -0.226 40.630 40.800 0.092 0.000 1.035 235 D HN 0.201 nan 8.370 nan 0.000 0.495 236 Y N 2.025 122.310 120.300 -0.025 0.000 2.377 236 Y HA 0.208 4.758 4.550 -0.000 0.000 0.330 236 Y C -0.197 175.420 175.900 -0.471 0.000 1.108 236 Y CA -0.020 58.002 58.100 -0.129 0.000 1.308 236 Y CB 0.538 38.908 38.460 -0.149 0.000 1.216 236 Y HN -0.396 nan 8.280 nan 0.000 0.518 237 K N 8.216 127.411 120.400 -2.008 0.000 2.345 237 K HA 0.283 4.603 4.320 0.000 0.000 0.255 237 K C -2.212 173.505 176.600 -1.471 0.000 0.934 237 K CA -2.448 52.989 56.287 -1.417 0.000 0.801 237 K CB 1.569 33.392 32.500 -1.128 0.000 1.137 237 K HN 0.402 nan 8.250 nan 0.000 0.424 238 P HA -0.110 nan 4.420 nan 0.000 0.226 238 P C 0.765 177.899 177.300 -0.277 0.000 1.153 238 P CA 0.906 63.809 63.100 -0.328 0.000 0.777 238 P CB 0.248 31.885 31.700 -0.105 0.000 0.794 239 S N -2.173 113.358 115.700 -0.282 0.000 2.603 239 S HA 0.021 4.491 4.470 0.000 0.000 0.220 239 S C 0.636 175.228 174.600 -0.013 0.000 0.967 239 S CA -0.434 57.691 58.200 -0.126 0.000 0.920 239 S CB -1.132 62.028 63.200 -0.068 0.000 0.773 239 S HN -0.187 nan 8.310 nan 0.000 0.529 240 F N 3.740 123.606 119.950 -0.141 0.000 2.623 240 F HA 0.311 4.838 4.527 0.000 0.000 0.383 240 F C -1.875 173.756 175.800 -0.282 0.000 1.077 240 F CA -2.585 55.364 58.000 -0.085 0.000 1.268 240 F CB -0.841 38.138 39.000 -0.034 0.000 1.053 240 F HN 0.093 nan 8.300 nan 0.000 0.571 241 P HA 0.021 nan 4.420 nan 0.000 0.268 241 P C -0.635 176.268 177.300 -0.661 0.000 1.208 241 P CA -0.050 62.593 63.100 -0.762 0.000 0.777 241 P CB 0.452 31.202 31.700 -1.583 0.000 0.875 242 K N 1.957 122.024 120.400 -0.554 0.000 2.385 242 K HA 0.175 4.495 4.320 0.000 0.000 0.229 242 K C -0.505 175.964 176.600 -0.219 0.000 1.089 242 K CA -0.286 55.830 56.287 -0.286 0.000 1.060 242 K CB 0.375 32.770 32.500 -0.174 0.000 1.698 242 K HN 0.502 nan 8.250 nan 0.000 0.469 243 W N 1.085 122.374 121.300 -0.019 0.000 2.202 243 W HA 0.227 4.887 4.660 0.000 0.000 0.332 243 W C 0.700 177.239 176.519 0.034 0.000 1.263 243 W CA -0.852 56.501 57.345 0.013 0.000 1.223 243 W CB 0.638 30.125 29.460 0.044 0.000 1.128 243 W HN 0.387 nan 8.180 nan 0.000 0.573 244 A N 3.509 126.485 122.820 0.260 0.000 2.386 244 A HA 0.313 4.633 4.320 0.000 0.000 0.248 244 A C 0.326 178.027 177.584 0.196 0.000 1.082 244 A CA -0.432 51.711 52.037 0.178 0.000 0.789 244 A CB 0.253 19.328 19.000 0.126 0.000 1.025 244 A HN 0.690 nan 8.150 nan 0.000 0.490 245 R N 1.184 121.786 120.500 0.170 0.000 2.543 245 R HA 0.191 4.531 4.340 0.000 0.000 0.277 245 R C -0.286 176.101 176.300 0.145 0.000 1.074 245 R CA -0.022 56.186 56.100 0.180 0.000 1.076 245 R CB 0.357 30.762 30.300 0.175 0.000 0.993 245 R HN 0.835 nan 8.270 nan 0.000 0.459 246 Q N 1.850 121.731 119.800 0.136 0.000 2.230 246 Q HA 0.050 4.390 4.340 0.000 0.000 0.248 246 Q C -0.772 175.311 176.000 0.137 0.000 0.915 246 Q CA -0.662 55.196 55.803 0.091 0.000 0.900 246 Q CB 1.409 30.159 28.738 0.019 0.000 1.229 246 Q HN 0.617 nan 8.270 nan 0.000 0.439 247 D N 1.090 121.554 120.400 0.106 0.000 2.450 247 D HA -0.106 4.534 4.640 0.000 0.000 0.247 247 D C 0.142 176.530 176.300 0.147 0.000 1.162 247 D CA 0.195 54.277 54.000 0.138 0.000 0.879 247 D CB 0.393 41.238 40.800 0.074 0.000 1.163 247 D HN 0.359 nan 8.370 nan 0.000 0.472 248 F N 2.102 122.027 119.950 -0.043 0.000 2.307 248 F HA -0.175 4.352 4.527 0.000 0.000 0.301 248 F C 2.663 178.409 175.800 -0.090 0.000 1.076 248 F CA 1.313 59.266 58.000 -0.078 0.000 1.383 248 F CB -0.700 38.245 39.000 -0.090 0.000 1.055 248 F HN 0.512 nan 8.300 nan 0.000 0.526 249 S N -0.969 114.767 115.700 0.060 0.000 2.419 249 S HA -0.147 4.323 4.470 0.000 0.000 0.233 249 S C 1.831 176.391 174.600 -0.066 0.000 1.016 249 S CA 0.792 58.987 58.200 -0.008 0.000 0.974 249 S CB -0.234 62.970 63.200 0.006 0.000 0.786 249 S HN 0.197 nan 8.310 nan 0.000 0.492 250 K N 0.908 121.261 120.400 -0.079 0.000 2.361 250 K HA 0.325 4.645 4.320 0.000 0.000 0.196 250 K C 1.882 178.369 176.600 -0.188 0.000 1.039 250 K CA 0.338 56.561 56.287 -0.107 0.000 1.001 250 K CB -0.429 32.028 32.500 -0.070 0.000 0.795 250 K HN 0.380 nan 8.250 nan 0.000 0.495 251 V N 0.461 120.196 119.914 -0.297 0.000 2.488 251 V HA -0.036 4.084 4.120 0.000 0.000 0.246 251 V C 0.968 176.831 176.094 -0.385 0.000 1.046 251 V CA 0.895 62.934 62.300 -0.435 0.000 1.053 251 V CB 0.218 31.550 31.823 -0.818 0.000 0.679 251 V HN -0.147 nan 8.190 nan 0.000 0.458 252 V N 0.642 120.358 119.914 -0.331 0.000 2.658 252 V HA 0.243 4.363 4.120 0.000 0.000 0.259 252 V C -1.948 174.030 176.094 -0.192 0.000 0.933 252 V CA -0.672 61.459 62.300 -0.282 0.000 0.871 252 V CB 1.316 32.925 31.823 -0.358 0.000 1.062 252 V HN 0.275 nan 8.190 nan 0.000 0.479 253 P HA -0.085 nan 4.420 nan 0.000 0.216 253 P C -1.309 175.946 177.300 -0.076 0.000 1.150 253 P CA 1.489 64.529 63.100 -0.099 0.000 0.843 253 P CB -0.504 31.144 31.700 -0.087 0.000 0.787 254 P HA 0.011 nan 4.420 nan 0.000 0.237 254 P C 0.134 177.413 177.300 -0.035 0.000 1.178 254 P CA 0.366 63.438 63.100 -0.046 0.000 0.766 254 P CB -0.097 31.579 31.700 -0.040 0.000 0.876 255 L N 1.510 122.692 121.223 -0.069 0.000 2.380 255 L HA 0.157 4.497 4.340 0.000 0.000 0.273 255 L C 0.586 177.450 176.870 -0.011 0.000 1.138 255 L CA -0.555 54.252 54.840 -0.056 0.000 0.832 255 L CB 0.047 42.003 42.059 -0.172 0.000 1.124 255 L HN -0.038 nan 8.230 nan 0.000 0.454 256 D N 1.371 121.797 120.400 0.043 0.000 2.384 256 D HA -0.011 4.629 4.640 0.000 0.000 0.244 256 D C 0.813 177.142 176.300 0.047 0.000 1.251 256 D CA -0.111 53.926 54.000 0.061 0.000 0.961 256 D CB 0.347 41.216 40.800 0.115 0.000 1.116 256 D HN 0.655 nan 8.370 nan 0.000 0.484 257 E N -0.706 119.527 120.200 0.055 0.000 2.077 257 E HA -0.248 4.102 4.350 0.000 0.000 0.193 257 E C 0.966 177.606 176.600 0.068 0.000 0.989 257 E CA 1.241 57.671 56.400 0.049 0.000 0.800 257 E CB 0.041 29.770 29.700 0.047 0.000 0.746 257 E HN 0.445 nan 8.360 nan 0.000 0.452 258 D N -0.554 119.919 120.400 0.122 0.000 2.117 258 D HA -0.100 4.540 4.640 0.000 0.000 0.198 258 D C 1.812 178.137 176.300 0.042 0.000 0.982 258 D CA 1.239 55.368 54.000 0.214 0.000 0.828 258 D CB -0.588 40.399 40.800 0.312 0.000 0.967 258 D HN 0.340 nan 8.370 nan 0.000 0.464 259 G N 0.697 109.440 108.800 -0.094 0.000 2.418 259 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 259 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 259 G C 1.741 176.458 174.900 -0.305 0.000 1.158 259 G CA 0.363 45.132 45.100 -0.551 0.000 0.771 259 G HN 0.225 nan 8.290 nan 0.000 0.545 260 R N 0.184 120.602 120.500 -0.137 0.000 2.092 260 R HA 0.005 4.345 4.340 0.000 0.000 0.231 260 R C 2.908 179.155 176.300 -0.089 0.000 1.119 260 R CA 1.202 57.279 56.100 -0.038 0.000 0.970 260 R CB -0.383 29.950 30.300 0.055 0.000 0.864 260 R HN 0.415 nan 8.270 nan 0.000 0.440 261 S N 1.051 116.709 115.700 -0.070 0.000 2.368 261 S HA -0.127 4.343 4.470 0.000 0.000 0.225 261 S C 1.911 176.429 174.600 -0.136 0.000 1.030 261 S CA 0.981 59.157 58.200 -0.040 0.000 0.999 261 S CB -0.117 63.171 63.200 0.147 0.000 0.844 261 S HN 0.225 nan 8.310 nan 0.000 0.459 262 L N 1.409 122.396 121.223 -0.394 0.000 1.994 262 L HA 0.092 4.432 4.340 0.000 0.000 0.208 262 L C 2.206 178.992 176.870 -0.140 0.000 1.071 262 L CA 1.804 56.330 54.840 -0.523 0.000 0.745 262 L CB -1.134 40.467 42.059 -0.764 0.000 0.892 262 L HN 0.436 nan 8.230 nan 0.000 0.431 263 L N -0.175 121.034 121.223 -0.025 0.000 1.997 263 L HA -0.278 4.062 4.340 0.000 0.000 0.216 263 L C 2.801 179.685 176.870 0.023 0.000 1.074 263 L CA 2.464 57.337 54.840 0.054 0.000 0.763 263 L CB -1.142 40.895 42.059 -0.037 0.000 0.890 263 L HN 0.645 nan 8.230 nan 0.000 0.434 264 S N -1.625 113.965 115.700 -0.184 0.000 2.400 264 S HA -0.281 4.189 4.470 0.000 0.000 0.232 264 S C 1.852 176.384 174.600 -0.114 0.000 1.025 264 S CA 1.448 59.397 58.200 -0.418 0.000 0.993 264 S CB -0.721 61.999 63.200 -0.800 0.000 0.808 264 S HN 0.702 nan 8.310 nan 0.000 0.478 265 Q N 0.406 120.179 119.800 -0.045 0.000 2.172 265 Q HA 0.183 4.523 4.340 0.000 0.000 0.200 265 Q C 2.176 178.216 176.000 0.067 0.000 0.964 265 Q CA 1.189 57.015 55.803 0.038 0.000 0.855 265 Q CB -0.311 28.444 28.738 0.029 0.000 0.918 265 Q HN 0.610 nan 8.270 nan 0.000 0.444 266 M N -0.068 119.559 119.600 0.046 0.000 2.476 266 M HA -0.046 4.434 4.480 0.000 0.000 0.262 266 M C 1.005 177.324 176.300 0.031 0.000 1.079 266 M CA 0.989 56.327 55.300 0.062 0.000 1.104 266 M CB 0.354 32.989 32.600 0.059 0.000 1.409 266 M HN 0.147 nan 8.290 nan 0.000 0.467 267 L N -1.645 119.574 121.223 -0.008 0.000 3.014 267 L HA 0.201 4.541 4.340 0.000 0.000 0.263 267 L C 0.105 177.026 176.870 0.085 0.000 1.207 267 L CA -0.459 54.312 54.840 -0.115 0.000 1.017 267 L CB -0.399 41.522 42.059 -0.231 0.000 1.360 267 L HN 0.121 nan 8.230 nan 0.000 0.560 268 H N -0.976 118.115 119.070 0.034 0.000 3.001 268 H HA -0.063 4.493 4.556 -0.000 0.000 0.334 268 H C 0.696 176.036 175.328 0.020 0.000 1.034 268 H CA 0.791 56.844 56.048 0.007 0.000 1.420 268 H CB 0.627 30.390 29.762 0.002 0.000 1.405 268 H HN 0.007 nan 8.280 nan 0.000 0.593 269 Y N 1.167 121.387 120.300 -0.134 0.000 2.114 269 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 269 Y C 1.317 176.593 175.900 -1.040 0.000 1.143 269 Y CA 1.687 59.529 58.100 -0.430 0.000 1.135 269 Y CB -0.235 38.050 38.460 -0.291 0.000 0.980 269 Y HN 0.661 nan 8.280 nan 0.000 0.499 270 D N 0.895 120.938 120.400 -0.595 0.000 2.363 270 D HA 0.009 4.649 4.640 0.000 0.000 0.263 270 D C -1.934 174.239 176.300 -0.212 0.000 1.258 270 D CA -1.766 51.844 54.000 -0.650 0.000 0.907 270 D CB 1.036 41.761 40.800 -0.125 0.000 1.107 270 D HN 0.055 nan 8.370 nan 0.000 0.495 271 P HA -0.113 nan 4.420 nan 0.000 0.218 271 P C 0.960 178.275 177.300 0.024 0.000 1.148 271 P CA 0.698 63.788 63.100 -0.016 0.000 0.822 271 P CB 0.316 32.049 31.700 0.055 0.000 0.784 272 N N -0.171 118.550 118.700 0.036 0.000 2.104 272 N HA -0.138 4.602 4.740 0.000 0.000 0.190 272 N C 1.422 176.931 175.510 -0.002 0.000 1.024 272 N CA 1.183 54.254 53.050 0.035 0.000 0.853 272 N CB -0.437 38.088 38.487 0.065 0.000 1.008 272 N HN 0.219 nan 8.380 nan 0.000 0.424 273 K N 0.590 120.971 120.400 -0.032 0.000 2.400 273 K HA 0.040 4.360 4.320 0.000 0.000 0.194 273 K C 0.660 177.131 176.600 -0.216 0.000 1.033 273 K CA -0.170 56.019 56.287 -0.164 0.000 1.021 273 K CB 0.376 32.690 32.500 -0.310 0.000 0.808 273 K HN 0.171 nan 8.250 nan 0.000 0.505 274 R N 2.058 122.527 120.500 -0.052 0.000 2.585 274 R HA 0.060 4.400 4.340 0.000 0.000 0.275 274 R C 0.163 176.477 176.300 0.024 0.000 1.018 274 R CA -0.020 56.101 56.100 0.035 0.000 1.072 274 R CB 0.207 30.581 30.300 0.123 0.000 0.953 274 R HN 0.071 nan 8.270 nan 0.000 0.419 275 I N 3.267 123.861 120.570 0.040 0.000 2.754 275 I HA -0.046 4.124 4.170 0.000 0.000 0.285 275 I C 0.224 176.396 176.117 0.091 0.000 1.166 275 I CA 0.342 61.677 61.300 0.059 0.000 1.417 275 I CB 0.832 38.880 38.000 0.080 0.000 1.382 275 I HN 0.838 nan 8.210 nan 0.000 0.588 276 S N 5.747 121.504 115.700 0.094 0.000 2.601 276 S HA 0.407 4.877 4.470 0.000 0.000 0.271 276 S C 1.003 175.684 174.600 0.135 0.000 1.305 276 S CA -0.185 58.087 58.200 0.121 0.000 1.022 276 S CB 1.720 64.984 63.200 0.108 0.000 0.940 276 S HN 0.831 nan 8.310 nan 0.000 0.525 277 A N 2.442 125.357 122.820 0.159 0.000 1.883 277 A HA -0.142 4.178 4.320 0.000 0.000 0.217 277 A C 2.179 179.810 177.584 0.077 0.000 1.186 277 A CA 1.883 53.983 52.037 0.106 0.000 0.624 277 A CB -1.041 17.999 19.000 0.067 0.000 0.822 277 A HN 0.951 nan 8.150 nan 0.000 0.444 278 K N -0.444 120.007 120.400 0.086 0.000 2.020 278 K HA -0.203 4.117 4.320 0.000 0.000 0.212 278 K C 2.187 178.840 176.600 0.088 0.000 1.050 278 K CA 1.608 57.937 56.287 0.069 0.000 0.929 278 K CB -0.394 32.151 32.500 0.076 0.000 0.714 278 K HN 0.397 nan 8.250 nan 0.000 0.443 279 A N 0.763 123.645 122.820 0.104 0.000 1.972 279 A HA -0.086 4.234 4.320 0.000 0.000 0.219 279 A C 2.238 179.930 177.584 0.179 0.000 1.169 279 A CA 1.826 53.936 52.037 0.121 0.000 0.635 279 A CB -0.580 18.482 19.000 0.103 0.000 0.810 279 A HN 0.511 nan 8.150 nan 0.000 0.446 280 A N -0.241 122.696 122.820 0.195 0.000 1.972 280 A HA 0.004 4.324 4.320 0.000 0.000 0.219 280 A C 2.042 179.872 177.584 0.410 0.000 1.169 280 A CA 1.304 53.517 52.037 0.294 0.000 0.635 280 A CB -0.540 18.600 19.000 0.233 0.000 0.810 280 A HN 0.484 nan 8.150 nan 0.000 0.446 281 L N -1.109 120.255 121.223 0.236 0.000 2.191 281 L HA -0.140 4.200 4.340 0.000 0.000 0.212 281 L C 2.457 179.572 176.870 0.408 0.000 1.103 281 L CA 0.928 55.891 54.840 0.206 0.000 0.769 281 L CB -0.262 41.792 42.059 -0.010 0.000 0.908 281 L HN 0.417 nan 8.230 nan 0.000 0.438 282 A N -2.335 120.678 122.820 0.322 0.000 2.415 282 A HA 0.019 4.339 4.320 0.000 0.000 0.248 282 A C 0.602 178.346 177.584 0.268 0.000 1.299 282 A CA -0.263 51.932 52.037 0.265 0.000 0.899 282 A CB -0.621 18.474 19.000 0.158 0.000 0.997 282 A HN 0.263 nan 8.150 nan 0.000 0.506 283 H N 0.737 120.004 119.070 0.329 0.000 2.652 283 H HA 0.161 4.717 4.556 -0.000 0.000 0.349 283 H C -1.825 173.611 175.328 0.179 0.000 1.099 283 H CA -1.383 54.801 56.048 0.227 0.000 1.417 283 H CB 1.410 31.300 29.762 0.213 0.000 1.457 283 H HN 0.020 nan 8.280 nan 0.000 0.568 284 P HA -0.187 nan 4.420 nan 0.000 0.218 284 P C 1.402 178.783 177.300 0.135 0.000 1.146 284 P CA 0.853 63.948 63.100 -0.008 0.000 0.813 284 P CB -0.212 31.418 31.700 -0.118 0.000 0.778 285 F N -0.351 119.684 119.950 0.142 0.000 2.236 285 F HA -0.164 4.363 4.527 0.000 0.000 0.302 285 F C 1.253 176.841 175.800 -0.353 0.000 1.073 285 F CA 1.356 59.245 58.000 -0.184 0.000 1.336 285 F CB -0.662 38.077 39.000 -0.436 0.000 1.040 285 F HN -0.177 nan 8.300 nan 0.000 0.507 286 F N 0.748 120.695 119.950 -0.006 0.000 2.645 286 F HA 0.114 4.641 4.527 -0.000 0.000 0.300 286 F C 2.132 177.755 175.800 -0.296 0.000 1.115 286 F CA 0.097 57.919 58.000 -0.297 0.000 1.355 286 F CB -1.126 37.682 39.000 -0.320 0.000 1.026 286 F HN 0.173 nan 8.300 nan 0.000 0.536 287 Q N 0.585 120.346 119.800 -0.065 0.000 2.167 287 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 287 Q C 0.498 176.442 176.000 -0.095 0.000 0.970 287 Q CA 1.911 57.682 55.803 -0.054 0.000 0.855 287 Q CB -0.542 28.179 28.738 -0.028 0.000 0.911 287 Q HN 0.428 nan 8.270 nan 0.000 0.438 288 D N 0.486 120.805 120.400 -0.135 0.000 2.388 288 D HA 0.088 4.728 4.640 0.000 0.000 0.221 288 D C 0.179 176.377 176.300 -0.170 0.000 1.133 288 D CA -0.479 53.442 54.000 -0.132 0.000 0.831 288 D CB 0.302 41.035 40.800 -0.111 0.000 0.962 288 D HN 0.092 nan 8.370 nan 0.000 0.502 289 V N 1.371 121.147 119.914 -0.231 0.000 2.694 289 V HA 0.279 4.399 4.120 0.000 0.000 0.306 289 V C 0.527 176.510 176.094 -0.185 0.000 1.054 289 V CA 1.031 63.176 62.300 -0.259 0.000 1.161 289 V CB 0.536 32.085 31.823 -0.458 0.000 0.916 289 V HN 0.626 nan 8.190 nan 0.000 0.490 290 T N 3.434 117.911 114.554 -0.129 0.000 2.676 290 T HA 0.495 4.845 4.350 0.000 0.000 0.269 290 T C -0.450 174.218 174.700 -0.054 0.000 0.952 290 T CA -0.823 61.229 62.100 -0.079 0.000 1.040 290 T CB 1.507 70.335 68.868 -0.066 0.000 1.352 290 T HN 0.601 nan 8.240 nan 0.000 0.554 291 K N 2.144 122.523 120.400 -0.035 0.000 2.624 291 K HA 0.404 4.724 4.320 0.000 0.000 0.200 291 K C -2.692 173.885 176.600 -0.038 0.000 1.036 291 K CA -1.901 54.371 56.287 -0.025 0.000 1.029 291 K CB 0.583 33.087 32.500 0.006 0.000 1.317 291 K HN 0.408 nan 8.250 nan 0.000 0.555 292 P HA 0.036 nan 4.420 nan 0.000 0.271 292 P C -0.558 176.711 177.300 -0.051 0.000 1.218 292 P CA -0.479 62.588 63.100 -0.056 0.000 0.780 292 P CB 0.924 32.581 31.700 -0.071 0.000 0.901 293 V N 4.661 124.565 119.914 -0.017 0.000 2.481 293 V HA 0.342 4.462 4.120 0.000 0.000 0.286 293 V C -1.689 174.422 176.094 0.027 0.000 1.042 293 V CA -1.376 60.925 62.300 0.002 0.000 0.928 293 V CB 0.973 32.802 31.823 0.010 0.000 0.986 293 V HN 0.668 nan 8.190 nan 0.000 0.462 294 P HA 0.166 nan 4.420 nan 0.000 0.282 294 P C -0.246 177.192 177.300 0.230 0.000 1.249 294 P CA -0.459 62.729 63.100 0.147 0.000 0.806 294 P CB 0.550 32.296 31.700 0.077 0.000 0.984 295 H N 3.390 122.571 119.070 0.185 0.000 4.160 295 H HA 0.120 4.676 4.556 -0.000 0.000 0.191 295 H C 0.095 175.524 175.328 0.168 0.000 1.546 295 H CA -0.309 55.817 56.048 0.130 0.000 1.415 295 H CB -0.580 29.233 29.762 0.085 0.000 1.703 295 H HN 0.253 nan 8.280 nan 0.000 0.771 296 L N 0.000 121.265 121.223 0.069 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.843 54.840 0.004 0.000 0.813 296 L CB 0.000 42.093 42.059 0.056 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502