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 3g8a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFXGKHPGGL SERGRALLLE GGKALGLDLK PHLEAFSRLY ALLQEXXXXX DATA SEQUENCE XXXXXXGEEE VVVKHFLDSL TLLRLPLWQG PLRVLDLGTG AGFPGLPLKI DATA SEQUENCE VRPELELVLV DATRKKVAFV ERAIEVLGLK GARALWGRAE VLAREAGHRE DATA SEQUENCE AYARAVARAV APLcVLSELL LPFLEVGGAA VAMKGPRVEE ELAPLPPALE DATA SEQUENCE RLGGRLGEVL ALQLPLSGEA RHLVVLEKTA PTPPAYPRRP GVPERHPLc 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.123 176.300 -0.295 0.000 1.140 1 M CA 0.000 55.034 55.300 -0.444 0.000 0.988 1 M CB 0.000 32.052 32.600 -0.913 0.000 1.302 5 K N 0.194 120.643 120.400 0.082 0.000 2.106 5 K HA 0.640 4.960 4.320 -0.000 0.000 0.246 5 K C -0.971 175.713 176.600 0.141 0.000 0.987 5 K CA -0.974 55.375 56.287 0.103 0.000 0.904 5 K CB 1.188 33.734 32.500 0.076 0.000 1.071 5 K HN 0.575 nan 8.250 nan 0.000 0.453 6 H N 2.320 121.430 119.070 0.067 0.000 2.877 6 H HA 0.235 4.791 4.556 -0.000 0.000 0.347 6 H C -2.167 173.214 175.328 0.088 0.000 1.042 6 H CA -1.852 54.242 56.048 0.077 0.000 1.276 6 H CB 1.908 31.724 29.762 0.089 0.000 1.681 6 H HN 0.470 nan 8.280 nan 0.000 0.521 7 P HA -0.004 nan 4.420 nan 0.000 0.214 7 P C 0.511 177.961 177.300 0.250 0.000 1.163 7 P CA 1.458 64.628 63.100 0.117 0.000 0.883 7 P CB 0.267 31.966 31.700 -0.001 0.000 0.788 8 G N -1.312 107.734 108.800 0.410 0.000 4.876 8 G HA2 0.554 4.514 3.960 -0.000 0.000 0.304 8 G HA3 0.554 4.514 3.960 -0.000 0.000 0.304 8 G C -0.200 174.883 174.900 0.305 0.000 1.396 8 G CA 0.161 45.450 45.100 0.314 0.000 0.978 8 G HN 0.520 nan 8.290 nan 0.000 0.565 9 G N -0.140 108.781 108.800 0.202 0.000 2.340 9 G HA2 0.388 4.348 3.960 -0.000 0.000 0.299 9 G HA3 0.388 4.348 3.960 -0.000 0.000 0.299 9 G C -1.096 173.758 174.900 -0.076 0.000 1.291 9 G CA -1.039 43.936 45.100 -0.208 0.000 0.841 9 G HN 0.363 nan 8.290 nan 0.000 0.500 10 L N 2.028 123.139 121.223 -0.186 0.000 2.410 10 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 10 L C 1.648 178.456 176.870 -0.104 0.000 1.144 10 L CA -0.324 54.385 54.840 -0.217 0.000 0.863 10 L CB 1.045 43.012 42.059 -0.154 0.000 1.140 10 L HN 0.789 nan 8.230 nan 0.000 0.463 11 S N 1.791 117.460 115.700 -0.051 0.000 2.612 11 S HA -0.033 4.437 4.470 -0.000 0.000 0.253 11 S C 1.025 175.654 174.600 0.049 0.000 1.346 11 S CA -0.192 58.040 58.200 0.054 0.000 0.976 11 S CB 0.797 64.019 63.200 0.036 0.000 0.949 11 S HN 0.768 nan 8.310 nan 0.000 0.584 12 E N 0.444 120.703 120.200 0.099 0.000 2.058 12 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 12 E C 2.361 179.027 176.600 0.111 0.000 0.997 12 E CA 1.167 57.645 56.400 0.131 0.000 0.801 12 E CB -0.144 29.659 29.700 0.172 0.000 0.746 12 E HN 0.716 nan 8.360 nan 0.000 0.450 13 R N -0.303 120.238 120.500 0.067 0.000 2.073 13 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 13 R C 2.404 178.598 176.300 -0.176 0.000 1.134 13 R CA 1.649 57.684 56.100 -0.109 0.000 0.952 13 R CB -0.601 29.650 30.300 -0.081 0.000 0.850 13 R HN 0.245 nan 8.270 nan 0.000 0.433 14 G N 0.485 109.205 108.800 -0.132 0.000 2.446 14 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 14 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 14 G C 1.440 176.261 174.900 -0.132 0.000 1.168 14 G CA 0.867 45.861 45.100 -0.176 0.000 0.771 14 G HN 0.329 nan 8.290 nan 0.000 0.551 15 R N 0.419 120.873 120.500 -0.076 0.000 2.073 15 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 15 R C 3.053 179.325 176.300 -0.046 0.000 1.134 15 R CA 1.278 57.360 56.100 -0.029 0.000 0.952 15 R CB -0.392 29.920 30.300 0.021 0.000 0.850 15 R HN 0.360 nan 8.270 nan 0.000 0.433 16 A N 1.009 123.783 122.820 -0.076 0.000 1.930 16 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 16 A C 2.164 179.641 177.584 -0.178 0.000 1.175 16 A CA 1.077 53.044 52.037 -0.117 0.000 0.627 16 A CB -0.494 18.372 19.000 -0.223 0.000 0.815 16 A HN 0.176 nan 8.150 nan 0.000 0.443 17 L N -1.121 119.968 121.223 -0.223 0.000 2.017 17 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 17 L C 2.570 179.362 176.870 -0.130 0.000 1.073 17 L CA 1.306 56.031 54.840 -0.191 0.000 0.745 17 L CB -0.563 41.378 42.059 -0.196 0.000 0.894 17 L HN 0.464 nan 8.230 nan 0.000 0.432 18 L N -0.164 120.993 121.223 -0.110 0.000 2.012 18 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 18 L C 2.330 179.149 176.870 -0.085 0.000 1.073 18 L CA 1.786 56.568 54.840 -0.096 0.000 0.748 18 L CB -0.497 41.516 42.059 -0.076 0.000 0.891 18 L HN 0.109 nan 8.230 nan 0.000 0.431 19 L N -0.925 120.265 121.223 -0.056 0.000 2.017 19 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 19 L C 2.539 179.389 176.870 -0.033 0.000 1.073 19 L CA 1.629 56.453 54.840 -0.028 0.000 0.745 19 L CB -0.626 41.432 42.059 -0.002 0.000 0.894 19 L HN 0.360 nan 8.230 nan 0.000 0.432 20 E N 0.073 120.244 120.200 -0.048 0.000 2.031 20 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 20 E C 2.176 178.749 176.600 -0.047 0.000 0.994 20 E CA 1.169 57.542 56.400 -0.044 0.000 0.800 20 E CB -0.364 29.297 29.700 -0.066 0.000 0.752 20 E HN 0.542 nan 8.360 nan 0.000 0.447 21 G N 0.638 109.400 108.800 -0.064 0.000 2.442 21 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.219 21 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.219 21 G C 1.542 176.413 174.900 -0.049 0.000 1.141 21 G CA 0.892 45.955 45.100 -0.062 0.000 0.763 21 G HN 0.393 nan 8.290 nan 0.000 0.554 22 G N 0.694 109.464 108.800 -0.050 0.000 2.433 22 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 22 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 22 G C 1.802 176.695 174.900 -0.011 0.000 1.186 22 G CA 1.124 46.204 45.100 -0.034 0.000 0.779 22 G HN 0.464 nan 8.290 nan 0.000 0.543 23 K N 0.604 120.999 120.400 -0.008 0.000 2.063 23 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 23 K C 2.910 179.509 176.600 -0.001 0.000 1.048 23 K CA 1.032 57.320 56.287 0.001 0.000 0.928 23 K CB -0.272 32.230 32.500 0.003 0.000 0.713 23 K HN 0.272 nan 8.250 nan 0.000 0.442 24 A N 1.210 124.023 122.820 -0.011 0.000 2.024 24 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 24 A C 1.941 179.521 177.584 -0.007 0.000 1.164 24 A CA 1.270 53.300 52.037 -0.011 0.000 0.643 24 A CB -0.475 18.512 19.000 -0.021 0.000 0.806 24 A HN 0.201 nan 8.150 nan 0.000 0.451 25 L N -1.571 119.649 121.223 -0.006 0.000 2.554 25 L HA 0.183 4.522 4.340 -0.000 0.000 0.226 25 L C 1.586 178.465 176.870 0.015 0.000 1.137 25 L CA 0.536 55.378 54.840 0.003 0.000 0.863 25 L CB -0.138 41.922 42.059 0.000 0.000 0.985 25 L HN 0.590 nan 8.230 nan 0.000 0.451 26 G N 0.556 109.365 108.800 0.015 0.000 2.132 26 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 26 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 26 G C -0.112 174.807 174.900 0.031 0.000 1.000 26 G CA -0.287 44.827 45.100 0.023 0.000 0.693 26 G HN 0.199 nan 8.290 nan 0.000 0.515 27 L N 0.203 121.443 121.223 0.029 0.000 2.346 27 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 27 L C -0.667 176.230 176.870 0.046 0.000 1.007 27 L CA -1.080 53.786 54.840 0.043 0.000 0.818 27 L CB 1.922 44.005 42.059 0.040 0.000 1.284 27 L HN 0.107 nan 8.230 nan 0.000 0.424 28 D N 2.694 123.133 120.400 0.065 0.000 2.443 28 D HA 0.276 4.916 4.640 -0.000 0.000 0.221 28 D C 0.327 176.690 176.300 0.104 0.000 1.097 28 D CA -0.168 53.869 54.000 0.062 0.000 0.865 28 D CB 1.107 41.934 40.800 0.045 0.000 1.034 28 D HN 0.388 nan 8.370 nan 0.000 0.511 29 L N 3.297 124.580 121.223 0.099 0.000 2.592 29 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 29 L C 2.000 178.949 176.870 0.131 0.000 1.127 29 L CA -0.093 54.852 54.840 0.175 0.000 0.884 29 L CB -0.008 42.108 42.059 0.095 0.000 1.065 29 L HN 0.249 nan 8.230 nan 0.000 0.457 30 K N 1.865 122.295 120.400 0.051 0.000 2.063 30 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 30 K C -0.717 175.859 176.600 -0.041 0.000 1.048 30 K CA 1.530 57.827 56.287 0.017 0.000 0.928 30 K CB -0.936 31.568 32.500 0.006 0.000 0.713 30 K HN 0.108 nan 8.250 nan 0.000 0.442 31 P HA -0.057 nan 4.420 nan 0.000 0.234 31 P C -0.124 176.934 177.300 -0.404 0.000 1.167 31 P CA 1.036 63.955 63.100 -0.302 0.000 0.763 31 P CB 0.180 31.625 31.700 -0.426 0.000 0.835 32 H N -2.477 116.632 119.070 0.065 0.000 2.784 32 H HA 0.219 4.775 4.556 -0.000 0.000 0.273 32 H C 1.474 176.893 175.328 0.152 0.000 1.112 32 H CA -0.411 55.676 56.048 0.067 0.000 1.162 32 H CB 0.115 29.952 29.762 0.125 0.000 1.586 32 H HN 0.027 nan 8.280 nan 0.000 0.548 33 L N 1.503 122.849 121.223 0.205 0.000 2.042 33 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 33 L C 2.144 179.101 176.870 0.146 0.000 1.076 33 L CA 1.699 56.653 54.840 0.190 0.000 0.749 33 L CB -0.143 41.978 42.059 0.104 0.000 0.893 33 L HN 0.086 nan 8.230 nan 0.000 0.432 34 E N -0.568 119.680 120.200 0.080 0.000 2.047 34 E HA -0.135 4.214 4.350 -0.000 0.000 0.191 34 E C 2.273 178.884 176.600 0.019 0.000 0.987 34 E CA 1.302 57.731 56.400 0.049 0.000 0.799 34 E CB -0.638 29.080 29.700 0.031 0.000 0.752 34 E HN 0.505 nan 8.360 nan 0.000 0.449 35 A N 0.535 123.333 122.820 -0.036 0.000 1.908 35 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 35 A C 2.081 179.534 177.584 -0.219 0.000 1.181 35 A CA 1.296 53.236 52.037 -0.163 0.000 0.627 35 A CB -0.805 18.029 19.000 -0.275 0.000 0.818 35 A HN 0.167 nan 8.150 nan 0.000 0.445 36 F N -0.180 119.710 119.950 -0.100 0.000 2.206 36 F HA -0.072 4.455 4.527 0.000 0.000 0.298 36 F C 2.923 178.751 175.800 0.047 0.000 1.090 36 F CA 1.260 59.134 58.000 -0.211 0.000 1.323 36 F CB -0.573 38.251 39.000 -0.294 0.000 1.028 36 F HN 0.244 nan 8.300 nan 0.000 0.492 37 S N -0.075 115.762 115.700 0.229 0.000 2.356 37 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 37 S C 2.323 177.041 174.600 0.197 0.000 1.032 37 S CA 1.312 59.621 58.200 0.182 0.000 1.005 37 S CB -0.144 63.070 63.200 0.024 0.000 0.867 37 S HN 0.274 nan 8.310 nan 0.000 0.449 38 R N -0.021 120.544 120.500 0.107 0.000 2.081 38 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 38 R C 2.305 178.671 176.300 0.109 0.000 1.131 38 R CA 1.534 57.681 56.100 0.078 0.000 0.960 38 R CB -0.529 29.779 30.300 0.013 0.000 0.856 38 R HN 0.389 nan 8.270 nan 0.000 0.436 39 L N 0.029 121.326 121.223 0.124 0.000 2.083 39 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 39 L C 2.012 179.130 176.870 0.413 0.000 1.083 39 L CA 1.684 56.640 54.840 0.194 0.000 0.752 39 L CB -0.702 41.424 42.059 0.111 0.000 0.899 39 L HN 0.154 nan 8.230 nan 0.000 0.433 40 Y N 0.249 120.799 120.300 0.417 0.000 2.181 40 Y HA -0.172 4.377 4.550 -0.000 0.000 0.288 40 Y C 2.356 178.381 175.900 0.208 0.000 1.146 40 Y CA 1.768 60.088 58.100 0.368 0.000 1.164 40 Y CB -0.663 37.986 38.460 0.313 0.000 0.982 40 Y HN 0.224 nan 8.280 nan 0.000 0.515 41 A N 0.503 123.362 122.820 0.064 0.000 1.902 41 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 41 A C 2.327 179.891 177.584 -0.034 0.000 1.181 41 A CA 1.814 53.818 52.037 -0.055 0.000 0.623 41 A CB -1.171 17.872 19.000 0.072 0.000 0.818 41 A HN 0.569 nan 8.150 nan 0.000 0.443 42 L N -0.791 120.472 121.223 0.067 0.000 2.046 42 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 42 L C 2.566 179.594 176.870 0.263 0.000 1.077 42 L CA 1.136 56.063 54.840 0.145 0.000 0.747 42 L CB -0.475 41.641 42.059 0.095 0.000 0.896 42 L HN 0.381 nan 8.230 nan 0.000 0.432 43 L N -1.081 120.268 121.223 0.210 0.000 2.093 43 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 43 L C 2.805 179.616 176.870 -0.099 0.000 1.085 43 L CA 0.999 55.887 54.840 0.080 0.000 0.755 43 L CB -0.411 41.714 42.059 0.110 0.000 0.904 43 L HN 0.343 nan 8.230 nan 0.000 0.435 44 Q N -0.320 119.344 119.800 -0.227 0.000 2.096 44 Q HA -0.070 4.270 4.340 -0.000 0.000 0.197 44 Q C 1.105 177.041 176.000 -0.106 0.000 0.964 44 Q CA 0.645 56.306 55.803 -0.235 0.000 0.838 44 Q CB -0.023 28.468 28.738 -0.412 0.000 0.906 44 Q HN 0.496 nan 8.270 nan 0.000 0.444 58 E N 1.014 121.217 120.200 0.005 0.000 2.152 58 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 58 E C 1.927 178.560 176.600 0.055 0.000 0.983 58 E CA 1.176 57.592 56.400 0.027 0.000 0.818 58 E CB 0.067 29.798 29.700 0.050 0.000 0.758 58 E HN 0.602 nan 8.360 nan 0.000 0.467 59 E N 1.329 121.558 120.200 0.048 0.000 2.051 59 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 59 E C 1.946 178.454 176.600 -0.153 0.000 0.991 59 E CA 1.449 57.818 56.400 -0.053 0.000 0.799 59 E CB 0.032 29.640 29.700 -0.154 0.000 0.748 59 E HN 0.426 nan 8.360 nan 0.000 0.449 60 E N 0.119 120.244 120.200 -0.126 0.000 2.153 60 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 60 E C 2.201 178.705 176.600 -0.159 0.000 0.988 60 E CA 1.201 57.512 56.400 -0.149 0.000 0.811 60 E CB -0.239 29.386 29.700 -0.125 0.000 0.746 60 E HN 0.135 nan 8.360 nan 0.000 0.466 61 V N 1.560 121.397 119.914 -0.128 0.000 2.287 61 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 61 V C 2.455 178.444 176.094 -0.175 0.000 1.053 61 V CA 1.553 63.762 62.300 -0.151 0.000 1.027 61 V CB -0.183 31.587 31.823 -0.088 0.000 0.646 61 V HN 0.205 nan 8.190 nan 0.000 0.447 62 V N -0.596 119.240 119.914 -0.130 0.000 2.307 62 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 62 V C 2.410 178.167 176.094 -0.561 0.000 1.045 62 V CA 1.804 63.958 62.300 -0.245 0.000 1.024 62 V CB -0.294 31.448 31.823 -0.136 0.000 0.651 62 V HN 0.401 nan 8.190 nan 0.000 0.449 63 V N -0.200 119.445 119.914 -0.448 0.000 2.453 63 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 63 V C 2.624 178.586 176.094 -0.221 0.000 1.068 63 V CA 1.684 63.781 62.300 -0.338 0.000 1.070 63 V CB -0.710 30.991 31.823 -0.204 0.000 0.664 63 V HN 0.451 nan 8.190 nan 0.000 0.461 64 K N -0.859 119.397 120.400 -0.240 0.000 2.057 64 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 64 K C 2.077 178.538 176.600 -0.231 0.000 1.049 64 K CA 1.374 57.524 56.287 -0.228 0.000 0.931 64 K CB -0.702 31.632 32.500 -0.277 0.000 0.714 64 K HN 0.543 nan 8.250 nan 0.000 0.440 65 H N -0.493 118.409 119.070 -0.281 0.000 2.353 65 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 65 H C 2.050 177.351 175.328 -0.045 0.000 1.090 65 H CA 1.189 57.044 56.048 -0.322 0.000 1.327 65 H CB -0.159 29.186 29.762 -0.695 0.000 1.383 65 H HN 0.065 nan 8.280 nan 0.000 0.508 66 F N 0.920 120.913 119.950 0.071 0.000 2.069 66 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 66 F C 2.782 178.557 175.800 -0.041 0.000 1.113 66 F CA 0.735 58.778 58.000 0.072 0.000 1.214 66 F CB -1.239 37.682 39.000 -0.132 0.000 0.978 66 F HN 0.038 nan 8.300 nan 0.000 0.474 67 L N -0.527 120.754 121.223 0.096 0.000 2.056 67 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 67 L C 2.191 179.068 176.870 0.012 0.000 1.078 67 L CA 1.598 56.438 54.840 0.001 0.000 0.749 67 L CB -0.709 41.322 42.059 -0.048 0.000 0.901 67 L HN 0.084 nan 8.230 nan 0.000 0.433 68 D N -0.198 120.205 120.400 0.006 0.000 2.104 68 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 68 D C 2.242 178.578 176.300 0.061 0.000 0.994 68 D CA 1.564 55.569 54.000 0.009 0.000 0.830 68 D CB 0.135 40.919 40.800 -0.027 0.000 0.959 68 D HN 0.090 nan 8.370 nan 0.000 0.452 69 S N -0.550 115.227 115.700 0.128 0.000 2.383 69 S HA -0.109 4.360 4.470 -0.000 0.000 0.229 69 S C 2.015 176.654 174.600 0.064 0.000 1.030 69 S CA 0.645 58.934 58.200 0.148 0.000 1.002 69 S CB -0.274 63.101 63.200 0.291 0.000 0.829 69 S HN 0.331 nan 8.310 nan 0.000 0.467 70 L N 1.692 122.948 121.223 0.054 0.000 2.376 70 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 70 L C 2.672 179.547 176.870 0.009 0.000 1.133 70 L CA 1.160 56.003 54.840 0.006 0.000 0.816 70 L CB -1.062 40.993 42.059 -0.007 0.000 0.933 70 L HN 0.466 nan 8.230 nan 0.000 0.449 71 T N -2.432 112.137 114.554 0.024 0.000 2.946 71 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 71 T C 1.754 176.498 174.700 0.074 0.000 1.104 71 T CA 0.829 62.952 62.100 0.037 0.000 1.114 71 T CB -0.463 68.422 68.868 0.029 0.000 0.867 71 T HN 0.297 nan 8.240 nan 0.000 0.513 72 L N -0.444 120.819 121.223 0.066 0.000 2.189 72 L HA -0.038 4.302 4.340 -0.000 0.000 0.214 72 L C 2.222 179.255 176.870 0.272 0.000 1.097 72 L CA 0.865 55.793 54.840 0.147 0.000 0.764 72 L CB -0.565 41.468 42.059 -0.044 0.000 0.900 72 L HN 0.300 nan 8.230 nan 0.000 0.436 73 L N -0.795 120.503 121.223 0.125 0.000 2.552 73 L HA -0.048 4.292 4.340 -0.000 0.000 0.227 73 L C 2.239 179.221 176.870 0.187 0.000 1.146 73 L CA 0.817 55.771 54.840 0.190 0.000 0.858 73 L CB -0.515 41.593 42.059 0.081 0.000 0.969 73 L HN 0.084 nan 8.230 nan 0.000 0.451 74 R N -0.237 120.352 120.500 0.148 0.000 2.316 74 R HA 0.173 4.513 4.340 -0.000 0.000 0.202 74 R C 0.108 176.477 176.300 0.115 0.000 1.029 74 R CA 0.352 56.516 56.100 0.106 0.000 1.018 74 R CB -0.514 29.829 30.300 0.072 0.000 0.888 74 R HN 0.284 nan 8.270 nan 0.000 0.471 75 L N 2.521 123.849 121.223 0.175 0.000 2.322 75 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 75 L C -1.950 174.961 176.870 0.068 0.000 1.014 75 L CA -2.054 52.849 54.840 0.105 0.000 0.815 75 L CB 2.339 44.456 42.059 0.096 0.000 1.247 75 L HN -0.260 nan 8.230 nan 0.000 0.421 76 P HA 0.123 nan 4.420 nan 0.000 0.225 76 P C 0.359 177.556 177.300 -0.171 0.000 1.768 76 P CA 0.145 63.231 63.100 -0.023 0.000 0.943 76 P CB 0.015 31.709 31.700 -0.010 0.000 1.936 77 L N -1.934 119.005 121.223 -0.473 0.000 2.667 77 L HA 0.264 4.603 4.340 -0.000 0.000 0.232 77 L C 0.453 176.809 176.870 -0.857 0.000 1.138 77 L CA 0.173 54.513 54.840 -0.833 0.000 0.921 77 L CB -0.019 41.282 42.059 -1.263 0.000 1.180 77 L HN 0.159 nan 8.230 nan 0.000 0.487 78 W N -0.684 120.631 121.300 0.024 0.000 2.357 78 W HA 0.292 4.952 4.660 -0.000 0.000 0.386 78 W C 0.378 176.910 176.519 0.021 0.000 0.889 78 W CA -0.640 56.719 57.345 0.023 0.000 2.425 78 W CB 0.485 29.958 29.460 0.022 0.000 1.244 78 W HN -0.112 nan 8.180 nan 0.000 0.646 79 Q N 1.142 121.020 119.800 0.131 0.000 2.286 79 Q HA 0.512 4.852 4.340 -0.000 0.000 0.257 79 Q C 0.813 176.862 176.000 0.083 0.000 0.941 79 Q CA 0.720 56.580 55.803 0.094 0.000 0.912 79 Q CB 1.216 29.982 28.738 0.047 0.000 1.192 79 Q HN 0.402 nan 8.270 nan 0.000 0.410 80 G N 4.122 112.968 108.800 0.077 0.000 2.725 80 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 80 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 80 G C -2.308 172.633 174.900 0.068 0.000 1.357 80 G CA -0.544 44.592 45.100 0.059 0.000 0.866 80 G HN 0.568 nan 8.290 nan 0.000 0.548 81 P HA 0.298 nan 4.420 nan 0.000 0.214 81 P C 0.554 177.890 177.300 0.059 0.000 1.807 81 P CA -0.285 62.846 63.100 0.050 0.000 0.921 81 P CB -0.450 31.269 31.700 0.032 0.000 1.835 82 L N 0.464 121.739 121.223 0.086 0.000 2.485 82 L HA 0.116 4.456 4.340 -0.000 0.000 0.275 82 L C 1.445 178.386 176.870 0.118 0.000 1.207 82 L CA -0.025 54.875 54.840 0.100 0.000 0.855 82 L CB 0.144 42.285 42.059 0.137 0.000 1.114 82 L HN 0.028 nan 8.230 nan 0.000 0.485 83 R N 2.223 122.786 120.500 0.105 0.000 2.316 83 R HA 0.359 4.699 4.340 -0.000 0.000 0.314 83 R C -0.996 175.491 176.300 0.311 0.000 1.069 83 R CA -0.243 55.942 56.100 0.142 0.000 0.959 83 R CB 0.755 31.044 30.300 -0.018 0.000 0.987 83 R HN 0.363 nan 8.270 nan 0.000 0.446 84 V N 5.481 125.597 119.914 0.336 0.000 2.540 84 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 84 V C -0.689 175.499 176.094 0.158 0.000 1.035 84 V CA -0.982 61.493 62.300 0.291 0.000 0.873 84 V CB 1.885 33.851 31.823 0.238 0.000 0.992 84 V HN 0.513 nan 8.190 nan 0.000 0.428 85 L N 3.588 124.747 121.223 -0.106 0.000 2.287 85 L HA 0.677 5.017 4.340 -0.000 0.000 0.287 85 L C -0.582 176.143 176.870 -0.241 0.000 1.022 85 L CA 0.126 54.709 54.840 -0.430 0.000 0.814 85 L CB 1.462 42.871 42.059 -1.084 0.000 1.217 85 L HN 0.699 nan 8.230 nan 0.000 0.420 86 D N 4.680 124.968 120.400 -0.188 0.000 2.412 86 D HA 0.251 4.890 4.640 -0.000 0.000 0.224 86 D C -1.147 175.059 176.300 -0.156 0.000 1.093 86 D CA -0.218 53.708 54.000 -0.124 0.000 0.850 86 D CB 0.997 41.750 40.800 -0.079 0.000 1.046 86 D HN 0.481 nan 8.370 nan 0.000 0.507 87 L N 3.625 124.760 121.223 -0.147 0.000 2.275 87 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 87 L C 1.118 177.959 176.870 -0.048 0.000 1.046 87 L CA 0.378 55.131 54.840 -0.145 0.000 0.805 87 L CB 1.193 43.163 42.059 -0.148 0.000 1.193 87 L HN 0.645 nan 8.230 nan 0.000 0.426 88 G N 2.598 111.381 108.800 -0.029 0.000 2.272 88 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.280 88 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.280 88 G C 0.827 175.743 174.900 0.028 0.000 1.067 88 G CA 0.671 45.779 45.100 0.014 0.000 0.902 88 G HN 0.861 nan 8.290 nan 0.000 0.500 89 T N -0.703 113.861 114.554 0.017 0.000 2.946 89 T HA 0.257 4.607 4.350 -0.000 0.000 0.271 89 T C 2.607 177.350 174.700 0.071 0.000 1.104 89 T CA 2.461 64.580 62.100 0.031 0.000 1.114 89 T CB -0.600 68.264 68.868 -0.008 0.000 0.867 89 T HN 2.338 nan 8.240 nan 0.000 0.513 90 G N 0.786 109.624 108.800 0.063 0.000 2.629 90 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.313 90 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.313 90 G C 1.140 176.083 174.900 0.072 0.000 1.217 90 G CA 0.460 45.599 45.100 0.064 0.000 0.994 90 G HN 1.153 nan 8.290 nan 0.000 0.549 91 A N 0.699 123.576 122.820 0.094 0.000 2.252 91 A HA 0.550 4.870 4.320 -0.000 0.000 0.207 91 A C 2.105 179.727 177.584 0.063 0.000 1.194 91 A CA 1.741 53.825 52.037 0.079 0.000 0.809 91 A CB -0.836 18.150 19.000 -0.024 0.000 0.814 91 A HN 2.860 nan 8.150 nan 0.000 0.482 92 G N -1.675 107.088 108.800 -0.062 0.000 2.237 92 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.153 92 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.153 92 G C -0.430 174.125 174.900 -0.576 0.000 1.039 92 G CA -0.386 44.545 45.100 -0.281 0.000 0.719 92 G HN 0.309 nan 8.290 nan 0.000 0.491 93 F N -0.213 119.766 119.950 0.048 0.000 2.540 93 F HA 0.592 5.119 4.527 -0.000 0.000 0.317 93 F C -1.427 174.392 175.800 0.031 0.000 1.104 93 F CA -2.375 55.658 58.000 0.054 0.000 0.913 93 F CB 2.555 41.593 39.000 0.064 0.000 1.170 93 F HN -0.100 nan 8.300 nan 0.000 0.450 94 P HA 0.118 nan 4.420 nan 0.000 0.261 94 P C 1.226 178.534 177.300 0.014 0.000 1.268 94 P CA 0.416 63.619 63.100 0.172 0.000 0.833 94 P CB 0.403 32.166 31.700 0.105 0.000 1.231 95 G N 1.190 109.959 108.800 -0.052 0.000 2.440 95 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 95 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 95 G C 1.488 176.294 174.900 -0.157 0.000 1.154 95 G CA 0.492 45.521 45.100 -0.117 0.000 0.767 95 G HN 0.223 nan 8.290 nan 0.000 0.552 96 L N 0.734 121.835 121.223 -0.203 0.000 2.027 96 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 96 L C 0.107 176.848 176.870 -0.215 0.000 1.074 96 L CA 1.088 55.784 54.840 -0.241 0.000 0.745 96 L CB -1.151 40.714 42.059 -0.324 0.000 0.898 96 L HN 0.181 nan 8.230 nan 0.000 0.433 97 P HA -0.181 nan 4.420 nan 0.000 0.217 97 P C 1.747 179.014 177.300 -0.056 0.000 1.150 97 P CA 1.011 64.145 63.100 0.056 0.000 0.832 97 P CB 0.050 31.949 31.700 0.330 0.000 0.787 98 L N 0.402 121.551 121.223 -0.122 0.000 2.012 98 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 98 L C 2.236 178.961 176.870 -0.241 0.000 1.073 98 L CA 2.141 56.834 54.840 -0.245 0.000 0.748 98 L CB -1.165 40.676 42.059 -0.365 0.000 0.891 98 L HN -0.212 nan 8.230 nan 0.000 0.431 99 K N -0.062 120.209 120.400 -0.214 0.000 2.097 99 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 99 K C 1.934 178.401 176.600 -0.222 0.000 1.050 99 K CA 1.776 57.951 56.287 -0.187 0.000 0.938 99 K CB -0.505 31.898 32.500 -0.161 0.000 0.718 99 K HN 0.478 nan 8.250 nan 0.000 0.442 100 I N 0.610 120.995 120.570 -0.309 0.000 2.208 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 100 I C 1.997 177.799 176.117 -0.524 0.000 1.097 100 I CA 1.575 62.614 61.300 -0.435 0.000 1.363 100 I CB -0.251 37.312 38.000 -0.728 0.000 1.051 100 I HN 0.136 nan 8.210 nan 0.000 0.413 101 V N -2.792 116.850 119.914 -0.453 0.000 3.354 101 V HA 0.180 4.300 4.120 -0.000 0.000 0.258 101 V C 1.023 177.010 176.094 -0.179 0.000 1.159 101 V CA 0.479 62.506 62.300 -0.456 0.000 1.125 101 V CB -0.244 31.429 31.823 -0.249 0.000 0.774 101 V HN 0.224 nan 8.190 nan 0.000 0.464 102 R N 1.128 121.540 120.500 -0.147 0.000 2.651 102 R HA 0.395 4.735 4.340 -0.000 0.000 0.282 102 R C -2.297 173.975 176.300 -0.047 0.000 1.565 102 R CA -1.974 54.092 56.100 -0.057 0.000 1.661 102 R CB 0.724 30.998 30.300 -0.043 0.000 1.189 102 R HN 0.353 nan 8.270 nan 0.000 0.621 103 P HA -0.066 nan 4.420 nan 0.000 0.225 103 P C 0.676 177.972 177.300 -0.007 0.000 1.148 103 P CA 0.881 63.963 63.100 -0.030 0.000 0.779 103 P CB 0.460 32.155 31.700 -0.008 0.000 0.780 104 E N -0.621 119.588 120.200 0.015 0.000 2.347 104 E HA -0.002 4.347 4.350 -0.000 0.000 0.196 104 E C 0.518 177.141 176.600 0.037 0.000 1.008 104 E CA -0.052 56.364 56.400 0.027 0.000 0.852 104 E CB -0.234 29.491 29.700 0.041 0.000 0.783 104 E HN 0.302 nan 8.360 nan 0.000 0.505 105 L N 2.105 123.353 121.223 0.041 0.000 2.499 105 L HA 0.009 4.349 4.340 -0.000 0.000 0.273 105 L C 0.618 177.514 176.870 0.044 0.000 1.195 105 L CA 0.276 55.155 54.840 0.065 0.000 0.882 105 L CB 0.171 42.268 42.059 0.064 0.000 1.133 105 L HN 0.064 nan 8.230 nan 0.000 0.483 106 E N 4.122 124.361 120.200 0.065 0.000 2.001 106 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 106 E C -1.174 175.478 176.600 0.088 0.000 1.045 106 E CA -0.794 55.641 56.400 0.057 0.000 0.833 106 E CB 0.934 30.664 29.700 0.050 0.000 1.077 106 E HN 0.318 nan 8.360 nan 0.000 0.397 107 L N 5.423 126.680 121.223 0.057 0.000 2.295 107 L HA 0.406 4.746 4.340 -0.000 0.000 0.285 107 L C -1.331 175.577 176.870 0.063 0.000 1.035 107 L CA -0.691 54.181 54.840 0.053 0.000 0.806 107 L CB 1.765 43.818 42.059 -0.011 0.000 1.214 107 L HN 0.318 nan 8.230 nan 0.000 0.426 108 V N 6.310 126.275 119.914 0.084 0.000 2.409 108 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 108 V C -0.575 175.495 176.094 -0.041 0.000 1.020 108 V CA -0.515 61.822 62.300 0.062 0.000 0.848 108 V CB 1.601 33.530 31.823 0.178 0.000 0.990 108 V HN 0.542 nan 8.190 nan 0.000 0.430 109 L N 6.052 127.250 121.223 -0.041 0.000 2.298 109 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 109 L C -0.219 176.618 176.870 -0.055 0.000 1.013 109 L CA -0.232 54.568 54.840 -0.066 0.000 0.824 109 L CB 1.634 43.660 42.059 -0.055 0.000 1.221 109 L HN 0.342 nan 8.230 nan 0.000 0.418 110 V N 2.227 122.084 119.914 -0.094 0.000 2.547 110 V HA 0.555 4.674 4.120 -0.000 0.000 0.299 110 V C -0.508 175.580 176.094 -0.011 0.000 1.040 110 V CA -0.447 61.811 62.300 -0.070 0.000 0.913 110 V CB 1.898 33.618 31.823 -0.172 0.000 0.992 110 V HN 0.764 nan 8.190 nan 0.000 0.449 111 D N 2.161 122.598 120.400 0.062 0.000 2.837 111 D HA 0.449 5.089 4.640 -0.000 0.000 0.220 111 D C 0.321 176.743 176.300 0.202 0.000 1.236 111 D CA -0.233 53.827 54.000 0.100 0.000 0.838 111 D CB 2.765 43.620 40.800 0.093 0.000 1.647 111 D HN 0.522 nan 8.370 nan 0.000 0.486 112 A N 1.856 124.778 122.820 0.170 0.000 2.206 112 A HA 0.112 4.432 4.320 -0.000 0.000 0.211 112 A C 0.794 178.624 177.584 0.411 0.000 1.158 112 A CA 0.761 52.931 52.037 0.222 0.000 0.761 112 A CB 0.032 19.099 19.000 0.112 0.000 0.801 112 A HN 0.394 nan 8.150 nan 0.000 0.473 113 T N -0.213 114.510 114.554 0.282 0.000 2.743 113 T HA 0.279 4.628 4.350 -0.000 0.000 0.292 113 T C 1.050 175.725 174.700 -0.043 0.000 0.972 113 T CA -0.546 61.650 62.100 0.159 0.000 0.967 113 T CB 1.524 70.432 68.868 0.067 0.000 0.926 113 T HN 0.439 nan 8.240 nan 0.000 0.459 114 R N 3.042 123.303 120.500 -0.397 0.000 2.091 114 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 114 R C 2.148 178.210 176.300 -0.397 0.000 1.136 114 R CA 1.560 57.116 56.100 -0.907 0.000 0.959 114 R CB 0.007 29.510 30.300 -1.327 0.000 0.856 114 R HN 0.466 nan 8.270 nan 0.000 0.437 115 K N 0.022 120.282 120.400 -0.233 0.000 2.147 115 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 115 K C 1.803 178.381 176.600 -0.037 0.000 1.049 115 K CA 1.192 57.408 56.287 -0.119 0.000 0.936 115 K CB 0.191 32.640 32.500 -0.084 0.000 0.722 115 K HN 0.032 nan 8.250 nan 0.000 0.446 116 K N 0.257 120.641 120.400 -0.026 0.000 2.062 116 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 116 K C 2.092 178.741 176.600 0.081 0.000 1.051 116 K CA 0.792 57.102 56.287 0.040 0.000 0.941 116 K CB -0.352 32.165 32.500 0.028 0.000 0.719 116 K HN 0.006 nan 8.250 nan 0.000 0.440 117 V N 1.955 121.881 119.914 0.019 0.000 2.332 117 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 117 V C 2.516 178.610 176.094 -0.001 0.000 1.055 117 V CA 2.069 64.382 62.300 0.020 0.000 1.038 117 V CB -0.835 31.002 31.823 0.022 0.000 0.651 117 V HN 0.290 nan 8.190 nan 0.000 0.450 118 A N -0.531 122.269 122.820 -0.033 0.000 1.902 118 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 118 A C 2.115 179.698 177.584 -0.001 0.000 1.181 118 A CA 1.999 54.015 52.037 -0.035 0.000 0.623 118 A CB -0.726 18.238 19.000 -0.060 0.000 0.818 118 A HN 0.548 nan 8.150 nan 0.000 0.443 119 F N 0.784 120.691 119.950 -0.071 0.000 2.095 119 F HA -0.174 4.353 4.527 0.000 0.000 0.298 119 F C 2.170 177.931 175.800 -0.065 0.000 1.104 119 F CA 2.081 60.045 58.000 -0.060 0.000 1.232 119 F CB -0.292 38.678 39.000 -0.051 0.000 0.987 119 F HN 0.028 nan 8.300 nan 0.000 0.475 120 V N 0.275 120.172 119.914 -0.028 0.000 2.358 120 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 120 V C 2.349 178.321 176.094 -0.202 0.000 1.047 120 V CA 2.236 64.452 62.300 -0.139 0.000 1.035 120 V CB -0.707 31.107 31.823 -0.014 0.000 0.658 120 V HN 0.369 nan 8.190 nan 0.000 0.452 121 E N -0.093 120.026 120.200 -0.134 0.000 2.077 121 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 121 E C 2.450 178.953 176.600 -0.161 0.000 0.989 121 E CA 1.411 57.742 56.400 -0.115 0.000 0.800 121 E CB -0.100 29.559 29.700 -0.069 0.000 0.746 121 E HN 0.457 nan 8.360 nan 0.000 0.452 122 R N 0.155 120.527 120.500 -0.213 0.000 2.081 122 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 122 R C 2.189 178.309 176.300 -0.299 0.000 1.131 122 R CA 1.377 57.336 56.100 -0.235 0.000 0.960 122 R CB -0.240 29.911 30.300 -0.248 0.000 0.856 122 R HN 0.144 nan 8.270 nan 0.000 0.436 123 A N 1.143 123.687 122.820 -0.459 0.000 1.877 123 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 123 A C 2.188 179.618 177.584 -0.256 0.000 1.186 123 A CA 1.582 53.369 52.037 -0.415 0.000 0.620 123 A CB -0.596 18.081 19.000 -0.539 0.000 0.822 123 A HN 0.392 nan 8.150 nan 0.000 0.443 124 I N -0.549 119.889 120.570 -0.220 0.000 2.194 124 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 124 I C 2.593 178.632 176.117 -0.130 0.000 1.093 124 I CA 2.043 63.248 61.300 -0.159 0.000 1.355 124 I CB -0.268 37.657 38.000 -0.125 0.000 1.046 124 I HN 0.610 nan 8.210 nan 0.000 0.413 125 E N 0.710 120.834 120.200 -0.126 0.000 2.046 125 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 125 E C 2.273 178.815 176.600 -0.096 0.000 0.982 125 E CA 1.319 57.661 56.400 -0.097 0.000 0.800 125 E CB 0.099 29.747 29.700 -0.087 0.000 0.756 125 E HN 0.225 nan 8.360 nan 0.000 0.449 126 V N 1.267 121.111 119.914 -0.116 0.000 2.407 126 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 126 V C 2.298 178.338 176.094 -0.090 0.000 1.055 126 V CA 1.501 63.742 62.300 -0.097 0.000 1.049 126 V CB -0.358 31.401 31.823 -0.108 0.000 0.662 126 V HN 0.366 nan 8.190 nan 0.000 0.455 127 L N 0.173 121.327 121.223 -0.116 0.000 2.492 127 L HA 0.267 4.606 4.340 -0.000 0.000 0.223 127 L C 1.676 178.487 176.870 -0.099 0.000 1.132 127 L CA 0.790 55.559 54.840 -0.117 0.000 0.850 127 L CB -0.656 41.304 42.059 -0.165 0.000 0.966 127 L HN 0.538 nan 8.230 nan 0.000 0.454 128 G N 1.211 109.958 108.800 -0.088 0.000 2.221 128 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 128 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 128 G C 0.129 174.986 174.900 -0.072 0.000 1.041 128 G CA -0.185 44.873 45.100 -0.069 0.000 0.807 128 G HN 0.238 nan 8.290 nan 0.000 0.502 129 L N -0.103 121.066 121.223 -0.090 0.000 2.416 129 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 129 L C 0.584 177.415 176.870 -0.064 0.000 1.161 129 L CA -0.197 54.590 54.840 -0.088 0.000 0.845 129 L CB 0.634 42.624 42.059 -0.115 0.000 1.119 129 L HN -0.040 nan 8.230 nan 0.000 0.464 130 K N 1.932 122.301 120.400 -0.051 0.000 2.182 130 K HA 0.411 4.731 4.320 -0.000 0.000 0.262 130 K C 0.617 177.199 176.600 -0.029 0.000 0.957 130 K CA -0.151 56.115 56.287 -0.035 0.000 0.842 130 K CB 1.737 34.222 32.500 -0.026 0.000 1.099 130 K HN 0.809 nan 8.250 nan 0.000 0.438 131 G N 0.912 109.701 108.800 -0.019 0.000 2.160 131 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.244 131 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.244 131 G C -0.144 174.752 174.900 -0.008 0.000 1.022 131 G CA 0.300 45.395 45.100 -0.008 0.000 0.741 131 G HN 0.779 nan 8.290 nan 0.000 0.508 132 A N 0.006 122.813 122.820 -0.021 0.000 2.371 132 A HA 0.976 5.296 4.320 -0.000 0.000 0.311 132 A C 0.078 177.651 177.584 -0.019 0.000 1.068 132 A CA 0.006 52.027 52.037 -0.026 0.000 0.744 132 A CB 1.228 20.192 19.000 -0.060 0.000 1.239 132 A HN 1.423 nan 8.150 nan 0.000 0.435 133 R N 1.245 121.744 120.500 -0.001 0.000 2.698 133 R HA 0.809 5.148 4.340 -0.000 0.000 0.275 133 R C -0.772 175.533 176.300 0.009 0.000 1.001 133 R CA -0.477 55.626 56.100 0.005 0.000 0.896 133 R CB 1.814 32.131 30.300 0.029 0.000 1.218 133 R HN 0.962 nan 8.270 nan 0.000 0.462 134 A N 2.578 125.401 122.820 0.004 0.000 2.306 134 A HA 0.656 4.975 4.320 -0.000 0.000 0.314 134 A C -1.126 176.489 177.584 0.052 0.000 1.164 134 A CA -0.753 51.292 52.037 0.014 0.000 0.822 134 A CB 1.191 20.191 19.000 -0.002 0.000 1.130 134 A HN 0.585 nan 8.150 nan 0.000 0.496 135 L N 2.043 123.305 121.223 0.066 0.000 2.438 135 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 135 L C -1.557 175.412 176.870 0.165 0.000 0.972 135 L CA -0.558 54.345 54.840 0.105 0.000 0.831 135 L CB 1.527 43.625 42.059 0.065 0.000 1.273 135 L HN 0.784 nan 8.230 nan 0.000 0.405 136 W N 6.553 127.852 121.300 -0.002 0.000 2.388 136 W HA 0.665 5.325 4.660 -0.000 0.000 0.308 136 W C 0.121 176.639 176.519 -0.000 0.000 1.263 136 W CA 0.250 57.595 57.345 0.000 0.000 1.286 136 W CB 0.718 30.184 29.460 0.010 0.000 1.294 136 W HN 0.855 nan 8.180 nan 0.000 0.493 137 G N 4.889 113.648 108.800 -0.069 0.000 2.349 137 G HA2 0.440 4.400 3.960 -0.000 0.000 0.294 137 G HA3 0.440 4.400 3.960 -0.000 0.000 0.294 137 G C -1.798 173.037 174.900 -0.108 0.000 1.380 137 G CA -1.341 43.624 45.100 -0.225 0.000 0.811 137 G HN 0.344 nan 8.290 nan 0.000 0.519 138 R N -0.008 120.432 120.500 -0.101 0.000 2.460 138 R HA 0.607 4.946 4.340 -0.000 0.000 0.303 138 R C 1.301 177.622 176.300 0.035 0.000 0.968 138 R CA -0.041 56.042 56.100 -0.027 0.000 0.889 138 R CB 1.919 32.194 30.300 -0.041 0.000 1.123 138 R HN 0.684 nan 8.270 nan 0.000 0.455 139 A N 2.839 125.714 122.820 0.091 0.000 1.892 139 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 139 A C 1.536 179.196 177.584 0.126 0.000 1.188 139 A CA 1.805 53.978 52.037 0.226 0.000 0.631 139 A CB -0.299 18.835 19.000 0.224 0.000 0.822 139 A HN 0.833 nan 8.150 nan 0.000 0.447 140 E N -0.607 119.624 120.200 0.051 0.000 2.204 140 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 140 E C 1.860 178.452 176.600 -0.012 0.000 0.989 140 E CA 1.158 57.561 56.400 0.006 0.000 0.824 140 E CB -0.241 29.467 29.700 0.014 0.000 0.756 140 E HN 0.428 nan 8.360 nan 0.000 0.477 141 V N 0.361 120.274 119.914 -0.002 0.000 2.379 141 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 141 V C 2.087 178.191 176.094 0.016 0.000 1.035 141 V CA 1.026 63.321 62.300 -0.009 0.000 1.035 141 V CB -0.364 31.440 31.823 -0.032 0.000 0.673 141 V HN 0.211 nan 8.190 nan 0.000 0.457 142 L N 0.666 121.921 121.223 0.053 0.000 2.131 142 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 142 L C 2.526 179.479 176.870 0.138 0.000 1.092 142 L CA 1.455 56.368 54.840 0.122 0.000 0.759 142 L CB -0.690 41.424 42.059 0.090 0.000 0.903 142 L HN 0.353 nan 8.230 nan 0.000 0.435 143 A N -0.378 122.370 122.820 -0.120 0.000 2.209 143 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 143 A C 2.141 179.615 177.584 -0.182 0.000 1.158 143 A CA 0.767 52.509 52.037 -0.492 0.000 0.742 143 A CB -0.334 18.159 19.000 -0.845 0.000 0.790 143 A HN 0.341 nan 8.150 nan 0.000 0.472 144 R N 0.019 120.484 120.500 -0.059 0.000 2.362 144 R HA 0.124 4.464 4.340 -0.000 0.000 0.227 144 R C -0.540 175.774 176.300 0.024 0.000 0.905 144 R CA 0.023 56.110 56.100 -0.022 0.000 1.067 144 R CB 0.390 30.676 30.300 -0.022 0.000 1.078 144 R HN 0.588 nan 8.270 nan 0.000 0.516 145 E N 0.269 120.518 120.200 0.081 0.000 2.249 145 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 145 E C 0.382 177.036 176.600 0.091 0.000 1.016 145 E CA -0.277 56.186 56.400 0.106 0.000 0.830 145 E CB 1.551 31.366 29.700 0.192 0.000 1.081 145 E HN 0.035 nan 8.360 nan 0.000 0.395 146 A N 3.155 126.000 122.820 0.041 0.000 2.019 146 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 146 A C 2.011 179.586 177.584 -0.014 0.000 1.164 146 A CA 1.717 53.762 52.037 0.014 0.000 0.644 146 A CB -0.701 18.298 19.000 -0.002 0.000 0.805 146 A HN 0.772 nan 8.150 nan 0.000 0.449 147 G N -2.488 106.280 108.800 -0.053 0.000 2.509 147 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 147 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 147 G C 1.285 175.972 174.900 -0.354 0.000 1.124 147 G CA 1.059 46.026 45.100 -0.221 0.000 0.776 147 G HN 0.716 nan 8.290 nan 0.000 0.547 148 H N -1.455 117.719 119.070 0.174 0.000 3.266 148 H HA 0.194 4.750 4.556 -0.000 0.000 0.246 148 H C 0.908 176.469 175.328 0.389 0.000 0.998 148 H CA -0.504 55.775 56.048 0.386 0.000 1.152 148 H CB 0.732 30.833 29.762 0.565 0.000 1.466 148 H HN 0.195 nan 8.280 nan 0.000 0.481 149 R N 2.650 123.312 120.500 0.271 0.000 2.458 149 R HA -0.049 4.291 4.340 -0.000 0.000 0.303 149 R C -0.139 176.247 176.300 0.142 0.000 1.013 149 R CA 0.418 56.594 56.100 0.126 0.000 1.026 149 R CB -0.010 30.308 30.300 0.030 0.000 0.948 149 R HN 0.328 nan 8.270 nan 0.000 0.417 150 E N 1.656 121.959 120.200 0.173 0.000 2.403 150 E HA -0.290 4.060 4.350 -0.000 0.000 0.241 150 E C -0.132 176.544 176.600 0.127 0.000 1.201 150 E CA 0.609 57.101 56.400 0.153 0.000 0.721 150 E CB -1.078 28.669 29.700 0.079 0.000 1.245 150 E HN 0.735 nan 8.360 nan 0.000 0.392 151 A N -0.461 122.455 122.820 0.161 0.000 2.390 151 A HA 0.271 4.590 4.320 -0.000 0.000 0.232 151 A C -0.119 177.304 177.584 -0.268 0.000 1.233 151 A CA 0.018 52.005 52.037 -0.084 0.000 0.907 151 A CB 0.398 19.275 19.000 -0.205 0.000 0.967 151 A HN 0.256 nan 8.150 nan 0.000 0.512 152 Y N -1.768 118.612 120.300 0.134 0.000 2.409 152 Y HA 0.533 5.083 4.550 -0.000 0.000 0.339 152 Y C 1.285 177.237 175.900 0.087 0.000 1.033 152 Y CA -0.218 57.950 58.100 0.113 0.000 1.094 152 Y CB 1.855 40.394 38.460 0.132 0.000 1.210 152 Y HN 0.058 nan 8.280 nan 0.000 0.456 153 A N 2.706 125.647 122.820 0.202 0.000 1.975 153 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 153 A C 0.750 178.403 177.584 0.115 0.000 1.170 153 A CA 0.854 52.964 52.037 0.121 0.000 0.656 153 A CB 0.125 19.171 19.000 0.077 0.000 0.821 153 A HN 0.548 nan 8.150 nan 0.000 0.449 154 R N -1.675 118.935 120.500 0.183 0.000 2.771 154 R HA 0.755 5.094 4.340 -0.000 0.000 0.274 154 R C -1.203 175.204 176.300 0.179 0.000 0.987 154 R CA 0.022 56.214 56.100 0.153 0.000 0.908 154 R CB 1.551 31.971 30.300 0.199 0.000 1.213 154 R HN 0.272 nan 8.270 nan 0.000 0.468 155 A N 0.979 123.882 122.820 0.137 0.000 2.486 155 A HA 0.724 5.044 4.320 -0.000 0.000 0.300 155 A C -0.806 176.849 177.584 0.117 0.000 1.048 155 A CA -0.704 51.369 52.037 0.060 0.000 0.696 155 A CB 1.736 20.738 19.000 0.003 0.000 1.278 155 A HN 0.498 nan 8.150 nan 0.000 0.405 156 V N -1.717 118.243 119.914 0.077 0.000 2.876 156 V HA 1.019 5.139 4.120 -0.000 0.000 0.312 156 V C -0.257 175.863 176.094 0.043 0.000 1.085 156 V CA -0.354 62.008 62.300 0.104 0.000 0.945 156 V CB 1.282 33.181 31.823 0.126 0.000 1.017 156 V HN 2.311 nan 8.190 nan 0.000 0.428 157 A N 3.475 126.331 122.820 0.060 0.000 2.459 157 A HA 0.892 5.212 4.320 -0.000 0.000 0.296 157 A C -0.736 176.887 177.584 0.064 0.000 1.039 157 A CA -0.802 51.263 52.037 0.047 0.000 0.698 157 A CB 1.960 20.984 19.000 0.039 0.000 1.261 157 A HN 1.101 nan 8.150 nan 0.000 0.405 158 R N 1.865 122.407 120.500 0.069 0.000 2.599 158 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 158 R C 0.320 176.659 176.300 0.065 0.000 0.963 158 R CA 0.301 56.446 56.100 0.076 0.000 0.883 158 R CB 1.447 31.807 30.300 0.099 0.000 1.171 158 R HN 2.286 nan 8.270 nan 0.000 0.450 159 A N 2.757 125.609 122.820 0.055 0.000 2.687 159 A HA -0.154 4.166 4.320 -0.000 0.000 0.299 159 A C 0.170 177.778 177.584 0.039 0.000 1.497 159 A CA 1.049 53.112 52.037 0.044 0.000 0.751 159 A CB -1.844 17.184 19.000 0.047 0.000 1.048 159 A HN 0.474 nan 8.150 nan 0.000 0.464 160 V N -1.926 118.011 119.914 0.038 0.000 2.627 160 V HA 0.633 4.753 4.120 -0.000 0.000 0.239 160 V C 1.228 177.339 176.094 0.028 0.000 1.077 160 V CA 1.708 64.028 62.300 0.034 0.000 1.103 160 V CB 0.232 32.077 31.823 0.036 0.000 0.802 160 V HN 2.036 nan 8.190 nan 0.000 0.482 161 A N -0.817 122.018 122.820 0.026 0.000 2.586 161 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 161 A C -3.182 174.412 177.584 0.016 0.000 1.086 161 A CA -1.119 50.929 52.037 0.019 0.000 0.665 161 A CB 0.591 19.603 19.000 0.020 0.000 1.279 161 A HN 0.083 nan 8.150 nan 0.000 0.423 162 P HA 0.278 nan 4.420 nan 0.000 0.270 162 P C 0.984 178.287 177.300 0.005 0.000 1.223 162 P CA -0.259 62.844 63.100 0.005 0.000 0.785 162 P CB 0.361 32.061 31.700 -0.001 0.000 0.923 163 L N 0.635 121.858 121.223 0.001 0.000 2.089 163 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 163 L C 2.403 179.271 176.870 -0.003 0.000 1.079 163 L CA 1.817 56.658 54.840 0.001 0.000 0.758 163 L CB -0.856 41.200 42.059 -0.005 0.000 0.891 163 L HN 0.472 nan 8.230 nan 0.000 0.433 164 c N -1.132 117.463 118.600 -0.008 0.000 2.432 164 c HA -0.136 4.433 4.570 -0.000 0.000 0.277 164 c C 2.800 176.883 174.090 -0.012 0.000 1.249 164 c CA 0.682 57.002 56.329 -0.015 0.000 1.725 164 c CB -0.562 41.941 42.510 -0.012 0.000 2.028 164 c HN 0.366 nan 8.230 nan 0.000 0.477 165 V N 0.401 120.314 119.914 -0.001 0.000 2.270 165 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 165 V C 2.360 178.463 176.094 0.014 0.000 1.043 165 V CA 1.700 64.004 62.300 0.008 0.000 1.014 165 V CB -0.807 31.023 31.823 0.012 0.000 0.645 165 V HN 0.394 nan 8.190 nan 0.000 0.447 166 L N 0.330 121.564 121.223 0.019 0.000 2.051 166 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 166 L C 2.650 179.540 176.870 0.033 0.000 1.076 166 L CA 2.192 57.051 54.840 0.032 0.000 0.758 166 L CB -0.822 41.256 42.059 0.032 0.000 0.890 166 L HN 0.290 nan 8.230 nan 0.000 0.433 167 S N -1.182 114.525 115.700 0.012 0.000 2.368 167 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 167 S C 1.920 176.513 174.600 -0.011 0.000 1.030 167 S CA 1.440 59.640 58.200 0.001 0.000 0.999 167 S CB -0.290 62.896 63.200 -0.024 0.000 0.844 167 S HN 0.564 nan 8.310 nan 0.000 0.459 168 E N 0.317 120.499 120.200 -0.030 0.000 2.204 168 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 168 E C 1.560 178.164 176.600 0.008 0.000 0.989 168 E CA 0.716 57.089 56.400 -0.044 0.000 0.824 168 E CB 0.009 29.682 29.700 -0.046 0.000 0.756 168 E HN 0.231 nan 8.360 nan 0.000 0.477 169 L N 0.294 121.544 121.223 0.045 0.000 2.162 169 L HA 0.002 4.341 4.340 -0.000 0.000 0.205 169 L C 2.104 179.095 176.870 0.201 0.000 1.086 169 L CA 1.168 56.069 54.840 0.102 0.000 0.778 169 L CB -0.494 41.631 42.059 0.110 0.000 0.928 169 L HN 0.251 nan 8.230 nan 0.000 0.446 170 L N -2.237 119.086 121.223 0.166 0.000 2.145 170 L HA -0.077 4.263 4.340 -0.000 0.000 0.201 170 L C 2.254 179.255 176.870 0.218 0.000 1.075 170 L CA 0.108 55.090 54.840 0.237 0.000 0.773 170 L CB -0.360 41.777 42.059 0.129 0.000 0.936 170 L HN 0.110 nan 8.230 nan 0.000 0.451 171 L N 0.495 121.778 121.223 0.101 0.000 2.013 171 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 171 L C -0.419 176.488 176.870 0.061 0.000 1.073 171 L CA 2.341 57.223 54.840 0.069 0.000 0.753 171 L CB -1.990 40.080 42.059 0.018 0.000 0.890 171 L HN 0.138 nan 8.230 nan 0.000 0.432 172 P HA -0.149 nan 4.420 nan 0.000 0.223 172 P C 1.410 178.654 177.300 -0.094 0.000 1.144 172 P CA 1.203 64.249 63.100 -0.091 0.000 0.783 172 P CB -0.090 31.490 31.700 -0.200 0.000 0.771 173 F N -1.375 118.636 119.950 0.100 0.000 2.558 173 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 173 F C 1.277 177.219 175.800 0.236 0.000 1.119 173 F CA 0.345 58.451 58.000 0.176 0.000 1.451 173 F CB -0.547 38.484 39.000 0.052 0.000 1.091 173 F HN -0.188 nan 8.300 nan 0.000 0.563 174 L N 1.604 123.004 121.223 0.295 0.000 2.305 174 L HA 0.193 4.533 4.340 -0.000 0.000 0.281 174 L C 0.655 177.618 176.870 0.155 0.000 1.085 174 L CA -0.686 54.289 54.840 0.226 0.000 0.813 174 L CB 0.645 42.795 42.059 0.151 0.000 1.157 174 L HN 0.169 nan 8.230 nan 0.000 0.436 175 E N 2.853 123.136 120.200 0.138 0.000 2.404 175 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 175 E C -0.598 176.037 176.600 0.059 0.000 1.074 175 E CA -0.796 55.652 56.400 0.080 0.000 0.917 175 E CB 1.086 30.820 29.700 0.057 0.000 0.965 175 E HN 0.230 nan 8.360 nan 0.000 0.433 176 V N 2.885 122.824 119.914 0.040 0.000 2.599 176 V HA 0.217 4.336 4.120 -0.000 0.000 0.300 176 V C 1.464 177.571 176.094 0.021 0.000 1.034 176 V CA 1.710 64.027 62.300 0.029 0.000 1.115 176 V CB 0.128 31.963 31.823 0.021 0.000 0.934 176 V HN 1.039 nan 8.190 nan 0.000 0.485 177 G N 3.615 112.424 108.800 0.016 0.000 2.194 177 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.236 177 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.236 177 G C 0.555 175.456 174.900 0.003 0.000 0.987 177 G CA 0.030 45.133 45.100 0.006 0.000 0.635 177 G HN 1.303 nan 8.290 nan 0.000 0.520 178 G N -0.302 108.510 108.800 0.019 0.000 2.563 178 G HA2 0.812 4.772 3.960 -0.000 0.000 0.283 178 G HA3 0.812 4.772 3.960 -0.000 0.000 0.283 178 G C 0.012 174.915 174.900 0.005 0.000 1.309 178 G CA 0.452 45.565 45.100 0.021 0.000 1.022 178 G HN 1.708 nan 8.290 nan 0.000 0.501 179 A N -1.697 121.120 122.820 -0.005 0.000 2.549 179 A HA 0.831 5.151 4.320 -0.000 0.000 0.297 179 A C -0.366 177.223 177.584 0.008 0.000 1.061 179 A CA 0.049 52.075 52.037 -0.018 0.000 0.690 179 A CB 1.414 20.369 19.000 -0.075 0.000 1.287 179 A HN 1.960 nan 8.150 nan 0.000 0.402 180 A N 0.564 123.403 122.820 0.032 0.000 2.340 180 A HA 0.764 5.084 4.320 -0.000 0.000 0.331 180 A C -0.857 176.770 177.584 0.072 0.000 1.140 180 A CA -0.529 51.548 52.037 0.067 0.000 0.801 180 A CB 1.278 20.323 19.000 0.075 0.000 1.234 180 A HN 1.429 nan 8.150 nan 0.000 0.469 181 V N 1.428 121.417 119.914 0.124 0.000 2.378 181 V HA 0.602 4.722 4.120 -0.000 0.000 0.288 181 V C 0.417 176.582 176.094 0.117 0.000 1.016 181 V CA -0.383 61.998 62.300 0.135 0.000 0.840 181 V CB 1.187 33.144 31.823 0.223 0.000 0.994 181 V HN 1.142 nan 8.190 nan 0.000 0.431 182 A N 6.921 129.796 122.820 0.090 0.000 2.260 182 A HA 0.727 5.047 4.320 -0.000 0.000 0.312 182 A C -0.009 177.627 177.584 0.086 0.000 1.321 182 A CA -0.456 51.628 52.037 0.078 0.000 0.928 182 A CB 0.147 19.181 19.000 0.057 0.000 1.158 182 A HN 0.843 nan 8.150 nan 0.000 0.542 183 M N 3.622 123.275 119.600 0.088 0.000 2.146 183 M HA 0.279 4.759 4.480 -0.000 0.000 0.352 183 M C -0.090 176.258 176.300 0.079 0.000 1.343 183 M CA 0.145 55.498 55.300 0.089 0.000 1.115 183 M CB 0.623 33.276 32.600 0.089 0.000 1.657 183 M HN 0.444 nan 8.290 nan 0.000 0.471 184 K N 1.637 122.093 120.400 0.094 0.000 2.350 184 K HA 0.711 5.030 4.320 -0.000 0.000 0.241 184 K C 0.144 176.814 176.600 0.116 0.000 0.994 184 K CA -0.524 55.819 56.287 0.093 0.000 0.839 184 K CB 2.011 34.563 32.500 0.087 0.000 1.244 184 K HN 0.772 nan 8.250 nan 0.000 0.443 185 G N 0.573 109.434 108.800 0.101 0.000 2.531 185 G HA2 0.218 4.178 3.960 -0.000 0.000 0.253 185 G HA3 0.218 4.178 3.960 -0.000 0.000 0.253 185 G C -1.795 173.219 174.900 0.190 0.000 1.439 185 G CA -0.687 44.471 45.100 0.097 0.000 1.056 185 G HN 0.254 nan 8.290 nan 0.000 0.555 186 P HA 0.027 nan 4.420 nan 0.000 0.220 186 P C 0.467 177.886 177.300 0.199 0.000 1.148 186 P CA 0.843 64.043 63.100 0.166 0.000 0.803 186 P CB 0.246 31.988 31.700 0.070 0.000 0.782 187 R N -0.155 120.390 120.500 0.076 0.000 2.337 187 R HA 0.293 4.633 4.340 -0.000 0.000 0.319 187 R C 0.340 176.578 176.300 -0.103 0.000 0.954 187 R CA -0.283 55.807 56.100 -0.017 0.000 0.840 187 R CB 1.494 31.791 30.300 -0.006 0.000 1.164 187 R HN -0.090 nan 8.270 nan 0.000 0.472 188 V N -1.403 118.369 119.914 -0.238 0.000 3.451 188 V HA 0.162 4.282 4.120 -0.000 0.000 0.288 188 V C 1.303 177.306 176.094 -0.152 0.000 1.502 188 V CA -0.119 62.046 62.300 -0.225 0.000 1.026 188 V CB 0.605 32.206 31.823 -0.370 0.000 0.840 188 V HN 0.444 nan 8.190 nan 0.000 0.437 189 E N 1.989 122.114 120.200 -0.126 0.000 2.049 189 E HA -0.241 4.108 4.350 -0.000 0.000 0.198 189 E C 2.031 178.599 176.600 -0.053 0.000 1.007 189 E CA 2.320 58.673 56.400 -0.078 0.000 0.809 189 E CB -0.103 29.565 29.700 -0.053 0.000 0.749 189 E HN 0.758 nan 8.360 nan 0.000 0.450 190 E N 0.816 120.990 120.200 -0.044 0.000 2.106 190 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 190 E C 2.024 178.607 176.600 -0.029 0.000 0.984 190 E CA 0.901 57.283 56.400 -0.030 0.000 0.806 190 E CB -0.133 29.553 29.700 -0.023 0.000 0.750 190 E HN 0.360 nan 8.360 nan 0.000 0.458 191 E N 0.054 120.232 120.200 -0.036 0.000 2.106 191 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 191 E C 2.005 178.586 176.600 -0.031 0.000 0.984 191 E CA 0.674 57.056 56.400 -0.030 0.000 0.806 191 E CB -0.053 29.628 29.700 -0.031 0.000 0.750 191 E HN 0.246 nan 8.360 nan 0.000 0.458 192 L N 0.387 121.584 121.223 -0.042 0.000 2.131 192 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 192 L C 2.569 179.422 176.870 -0.027 0.000 1.087 192 L CA 0.584 55.402 54.840 -0.036 0.000 0.767 192 L CB -0.362 41.668 42.059 -0.048 0.000 0.917 192 L HN 0.107 nan 8.230 nan 0.000 0.441 193 A N 1.014 123.817 122.820 -0.027 0.000 1.903 193 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 193 A C -0.319 177.255 177.584 -0.016 0.000 1.191 193 A CA 2.074 54.099 52.037 -0.020 0.000 0.638 193 A CB -1.841 17.148 19.000 -0.018 0.000 0.823 193 A HN 0.372 nan 8.150 nan 0.000 0.451 194 P HA 0.183 nan 4.420 nan 0.000 0.266 194 P C 0.969 178.260 177.300 -0.016 0.000 1.381 194 P CA -0.199 62.893 63.100 -0.013 0.000 0.940 194 P CB 0.278 31.972 31.700 -0.010 0.000 1.435 195 L N 1.485 122.698 121.223 -0.018 0.000 2.027 195 L HA 0.065 4.405 4.340 -0.000 0.000 0.206 195 L C -0.795 176.061 176.870 -0.023 0.000 1.074 195 L CA 2.315 57.143 54.840 -0.021 0.000 0.745 195 L CB -1.969 40.078 42.059 -0.020 0.000 0.898 195 L HN -0.024 nan 8.230 nan 0.000 0.433 196 P HA -0.094 nan 4.420 nan 0.000 0.216 196 P C -1.393 175.894 177.300 -0.021 0.000 1.150 196 P CA 1.687 64.776 63.100 -0.018 0.000 0.837 196 P CB -1.033 30.659 31.700 -0.013 0.000 0.786 197 P HA -0.109 nan 4.420 nan 0.000 0.218 197 P C 1.423 178.702 177.300 -0.036 0.000 1.149 197 P CA 1.694 64.782 63.100 -0.021 0.000 0.817 197 P CB -0.588 31.103 31.700 -0.014 0.000 0.785 198 A N -0.415 122.378 122.820 -0.046 0.000 1.898 198 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 198 A C 2.191 179.716 177.584 -0.099 0.000 1.181 198 A CA 1.274 53.263 52.037 -0.080 0.000 0.620 198 A CB -1.601 17.354 19.000 -0.074 0.000 0.819 198 A HN 0.101 nan 8.150 nan 0.000 0.442 199 L N -0.774 120.410 121.223 -0.065 0.000 2.042 199 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 199 L C 2.638 179.476 176.870 -0.053 0.000 1.076 199 L CA 1.954 56.759 54.840 -0.057 0.000 0.749 199 L CB -0.592 41.448 42.059 -0.032 0.000 0.893 199 L HN 0.622 nan 8.230 nan 0.000 0.432 200 E N 0.617 120.793 120.200 -0.040 0.000 2.153 200 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 200 E C 2.283 178.867 176.600 -0.026 0.000 0.988 200 E CA 1.052 57.438 56.400 -0.025 0.000 0.811 200 E CB 0.092 29.784 29.700 -0.014 0.000 0.746 200 E HN 0.331 nan 8.360 nan 0.000 0.466 201 R N -0.282 120.187 120.500 -0.052 0.000 2.152 201 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 201 R C 1.918 178.174 176.300 -0.073 0.000 1.117 201 R CA 0.954 57.025 56.100 -0.048 0.000 0.981 201 R CB -0.030 30.208 30.300 -0.104 0.000 0.870 201 R HN 0.269 nan 8.270 nan 0.000 0.451 202 L N -1.009 120.139 121.223 -0.125 0.000 2.607 202 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 202 L C 0.968 177.826 176.870 -0.020 0.000 1.123 202 L CA 0.231 55.002 54.840 -0.115 0.000 0.890 202 L CB 0.614 42.574 42.059 -0.166 0.000 1.103 202 L HN 0.411 nan 8.230 nan 0.000 0.468 203 G N 0.014 108.810 108.800 -0.007 0.000 2.141 203 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 203 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 203 G C 0.375 175.277 174.900 0.003 0.000 0.982 203 G CA -0.124 44.981 45.100 0.008 0.000 0.662 203 G HN 0.510 nan 8.290 nan 0.000 0.527 204 G N -1.101 107.694 108.800 -0.009 0.000 2.597 204 G HA2 0.788 4.748 3.960 -0.000 0.000 0.317 204 G HA3 0.788 4.748 3.960 -0.000 0.000 0.317 204 G C -0.434 174.462 174.900 -0.008 0.000 1.230 204 G CA -0.937 44.160 45.100 -0.005 0.000 0.996 204 G HN 0.427 nan 8.290 nan 0.000 0.490 205 R N -0.961 119.537 120.500 -0.004 0.000 2.725 205 R HA 0.351 4.690 4.340 -0.000 0.000 0.277 205 R C -1.312 174.986 176.300 -0.003 0.000 0.987 205 R CA -0.913 55.184 56.100 -0.005 0.000 0.901 205 R CB 2.368 32.666 30.300 -0.003 0.000 1.207 205 R HN 0.412 nan 8.270 nan 0.000 0.463 206 L N 2.048 123.268 121.223 -0.004 0.000 2.410 206 L HA 0.304 4.643 4.340 -0.000 0.000 0.273 206 L C 0.397 177.267 176.870 0.000 0.000 1.144 206 L CA 0.877 55.716 54.840 -0.001 0.000 0.863 206 L CB 0.904 42.962 42.059 -0.003 0.000 1.140 206 L HN 0.784 nan 8.230 nan 0.000 0.463 207 G N 4.041 112.842 108.800 0.003 0.000 2.714 207 G HA2 0.291 4.251 3.960 -0.000 0.000 0.197 207 G HA3 0.291 4.251 3.960 -0.000 0.000 0.197 207 G C -0.621 174.284 174.900 0.007 0.000 1.449 207 G CA -0.238 44.863 45.100 0.001 0.000 1.065 207 G HN 0.797 nan 8.290 nan 0.000 0.575 208 E N -1.355 118.851 120.200 0.009 0.000 2.390 208 E HA 0.367 4.717 4.350 -0.000 0.000 0.261 208 E C -1.111 175.508 176.600 0.033 0.000 1.076 208 E CA -0.571 55.840 56.400 0.019 0.000 0.905 208 E CB 1.509 31.219 29.700 0.017 0.000 0.984 208 E HN 0.046 nan 8.360 nan 0.000 0.427 209 V N 3.756 123.697 119.914 0.045 0.000 2.313 209 V HA 0.152 4.271 4.120 -0.000 0.000 0.278 209 V C -0.627 175.523 176.094 0.094 0.000 1.017 209 V CA -0.808 61.536 62.300 0.074 0.000 0.823 209 V CB 0.895 32.759 31.823 0.069 0.000 1.010 209 V HN 0.590 nan 8.190 nan 0.000 0.443 210 L N 5.864 127.141 121.223 0.090 0.000 2.260 210 L HA 0.767 5.107 4.340 -0.000 0.000 0.289 210 L C 0.553 177.447 176.870 0.039 0.000 1.057 210 L CA 0.086 54.963 54.840 0.062 0.000 0.811 210 L CB 0.862 42.950 42.059 0.048 0.000 1.184 210 L HN 0.675 nan 8.230 nan 0.000 0.429 211 A N 6.029 128.850 122.820 0.001 0.000 2.327 211 A HA 0.710 5.030 4.320 -0.000 0.000 0.283 211 A C -0.795 176.702 177.584 -0.144 0.000 1.127 211 A CA -0.322 51.606 52.037 -0.181 0.000 0.810 211 A CB 0.319 19.243 19.000 -0.125 0.000 1.066 211 A HN 0.919 nan 8.150 nan 0.000 0.492 212 L N -0.847 120.255 121.223 -0.201 0.000 2.720 212 L HA 0.659 4.999 4.340 -0.000 0.000 0.261 212 L C -0.833 175.966 176.870 -0.119 0.000 1.046 212 L CA -0.638 54.135 54.840 -0.113 0.000 0.886 212 L CB 1.499 43.520 42.059 -0.062 0.000 1.493 212 L HN 0.621 nan 8.230 nan 0.000 0.407 213 Q N 1.074 120.827 119.800 -0.077 0.000 2.316 213 Q HA 0.649 4.989 4.340 -0.000 0.000 0.264 213 Q C -1.143 174.823 176.000 -0.056 0.000 0.987 213 Q CA -0.849 54.913 55.803 -0.068 0.000 0.852 213 Q CB 2.287 30.993 28.738 -0.054 0.000 1.287 213 Q HN 0.652 nan 8.270 nan 0.000 0.448 214 L N 4.450 125.637 121.223 -0.059 0.000 2.490 214 L HA -0.017 4.322 4.340 -0.000 0.000 0.274 214 L C -1.490 175.347 176.870 -0.055 0.000 1.201 214 L CA -1.031 53.774 54.840 -0.058 0.000 0.869 214 L CB 0.210 42.227 42.059 -0.070 0.000 1.123 214 L HN 0.490 nan 8.230 nan 0.000 0.484 215 P HA -0.180 nan 4.420 nan 0.000 0.216 215 P C 1.373 178.640 177.300 -0.055 0.000 1.153 215 P CA 1.551 64.622 63.100 -0.049 0.000 0.858 215 P CB 0.274 31.945 31.700 -0.049 0.000 0.789 216 L N -2.081 119.102 121.223 -0.067 0.000 2.388 216 L HA 0.078 4.417 4.340 -0.000 0.000 0.209 216 L C 2.277 179.107 176.870 -0.067 0.000 1.061 216 L CA 1.152 55.950 54.840 -0.071 0.000 0.834 216 L CB -0.621 41.385 42.059 -0.088 0.000 1.029 216 L HN -0.008 nan 8.230 nan 0.000 0.473 217 S N -0.870 114.787 115.700 -0.072 0.000 2.492 217 S HA 0.179 4.649 4.470 -0.000 0.000 0.218 217 S C 1.645 176.211 174.600 -0.057 0.000 1.016 217 S CA 0.523 58.682 58.200 -0.068 0.000 0.916 217 S CB 0.564 63.714 63.200 -0.082 0.000 0.791 217 S HN 0.439 nan 8.310 nan 0.000 0.513 218 G N 0.959 109.725 108.800 -0.056 0.000 2.162 218 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 218 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 218 G C -0.242 174.628 174.900 -0.050 0.000 0.976 218 G CA 0.265 45.336 45.100 -0.049 0.000 0.655 218 G HN 0.620 nan 8.290 nan 0.000 0.533 219 E N 0.651 120.818 120.200 -0.056 0.000 2.414 219 E HA 0.484 4.834 4.350 -0.000 0.000 0.263 219 E C 0.966 177.532 176.600 -0.057 0.000 1.000 219 E CA 0.440 56.808 56.400 -0.052 0.000 0.914 219 E CB 0.684 30.348 29.700 -0.059 0.000 0.948 219 E HN 0.768 nan 8.360 nan 0.000 0.444 220 A N 4.426 127.216 122.820 -0.050 0.000 2.425 220 A HA 0.321 4.641 4.320 -0.000 0.000 0.249 220 A C -0.084 177.450 177.584 -0.084 0.000 1.084 220 A CA -0.116 51.873 52.037 -0.079 0.000 0.781 220 A CB 0.428 19.399 19.000 -0.047 0.000 1.019 220 A HN 0.429 nan 8.150 nan 0.000 0.490 221 R N 0.446 120.840 120.500 -0.177 0.000 2.836 221 R HA 0.550 4.890 4.340 -0.000 0.000 0.269 221 R C -1.627 174.474 176.300 -0.332 0.000 1.010 221 R CA -0.684 55.342 56.100 -0.123 0.000 0.930 221 R CB 1.729 31.992 30.300 -0.062 0.000 1.218 221 R HN 0.921 nan 8.270 nan 0.000 0.473 222 H N 0.282 119.362 119.070 0.015 0.000 2.759 222 H HA 0.453 5.009 4.556 -0.000 0.000 0.354 222 H C -0.656 174.692 175.328 0.033 0.000 1.074 222 H CA -0.511 55.550 56.048 0.022 0.000 1.226 222 H CB 1.831 31.603 29.762 0.017 0.000 1.648 222 H HN 0.142 nan 8.280 nan 0.000 0.529 223 L N 3.391 124.696 121.223 0.137 0.000 2.265 223 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 223 L C -0.557 176.380 176.870 0.111 0.000 1.033 223 L CA -0.988 53.923 54.840 0.118 0.000 0.814 223 L CB 1.145 43.268 42.059 0.108 0.000 1.203 223 L HN 0.327 nan 8.230 nan 0.000 0.423 224 V N 4.783 124.754 119.914 0.096 0.000 2.328 224 V HA 0.264 4.384 4.120 -0.000 0.000 0.278 224 V C 0.262 176.391 176.094 0.058 0.000 1.021 224 V CA -0.592 61.748 62.300 0.068 0.000 0.838 224 V CB 1.800 33.653 31.823 0.050 0.000 0.999 224 V HN 0.418 nan 8.190 nan 0.000 0.447 225 V N 7.061 127.002 119.914 0.044 0.000 2.465 225 V HA 0.421 4.541 4.120 -0.000 0.000 0.279 225 V C -0.015 176.090 176.094 0.019 0.000 1.045 225 V CA -0.367 61.950 62.300 0.029 0.000 0.938 225 V CB 1.393 33.221 31.823 0.010 0.000 0.986 225 V HN 0.626 nan 8.190 nan 0.000 0.467 226 L N 5.254 126.489 121.223 0.020 0.000 2.325 226 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 226 L C 0.042 176.918 176.870 0.010 0.000 1.004 226 L CA -0.519 54.330 54.840 0.015 0.000 0.823 226 L CB 1.496 43.569 42.059 0.023 0.000 1.236 226 L HN 0.593 nan 8.230 nan 0.000 0.415 227 E N 2.465 122.667 120.200 0.003 0.000 2.231 227 E HA 0.277 4.627 4.350 -0.000 0.000 0.277 227 E C -0.851 175.755 176.600 0.009 0.000 0.999 227 E CA -0.998 55.402 56.400 0.001 0.000 0.827 227 E CB 2.362 32.059 29.700 -0.006 0.000 1.101 227 E HN 0.184 nan 8.360 nan 0.000 0.393 228 K N 1.439 121.848 120.400 0.015 0.000 2.267 228 K HA 0.157 4.477 4.320 -0.000 0.000 0.282 228 K C 0.249 176.858 176.600 0.016 0.000 1.078 228 K CA 0.094 56.395 56.287 0.023 0.000 0.903 228 K CB 0.757 33.281 32.500 0.040 0.000 1.111 228 K HN 0.339 nan 8.250 nan 0.000 0.475 229 T N 1.459 116.021 114.554 0.012 0.000 3.042 229 T HA 0.399 4.749 4.350 -0.000 0.000 0.245 229 T C -0.436 174.271 174.700 0.012 0.000 1.029 229 T CA 0.555 62.661 62.100 0.009 0.000 1.120 229 T CB 0.314 69.185 68.868 0.005 0.000 0.917 229 T HN 0.632 nan 8.240 nan 0.000 0.467 230 A N 1.295 124.124 122.820 0.015 0.000 2.587 230 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 230 A C -3.039 174.559 177.584 0.023 0.000 1.087 230 A CA -1.679 50.368 52.037 0.017 0.000 0.692 230 A CB 0.897 19.906 19.000 0.016 0.000 1.291 230 A HN -0.030 nan 8.150 nan 0.000 0.407 231 P HA 0.220 nan 4.420 nan 0.000 0.267 231 P C -0.210 177.112 177.300 0.037 0.000 1.200 231 P CA 0.433 63.550 63.100 0.029 0.000 0.772 231 P CB 0.398 32.112 31.700 0.023 0.000 0.855 232 T N 4.958 119.539 114.554 0.044 0.000 2.814 232 T HA 0.248 4.598 4.350 -0.000 0.000 0.297 232 T C -2.044 172.706 174.700 0.082 0.000 0.956 232 T CA -0.889 61.253 62.100 0.069 0.000 1.123 232 T CB -0.280 68.626 68.868 0.064 0.000 0.902 232 T HN 0.290 nan 8.240 nan 0.000 0.528 233 P HA 0.136 nan 4.420 nan 0.000 0.269 233 P C -1.788 175.524 177.300 0.021 0.000 1.215 233 P CA -1.327 61.819 63.100 0.077 0.000 0.780 233 P CB 0.086 31.853 31.700 0.113 0.000 0.898 234 P HA -0.137 nan 4.420 nan 0.000 0.222 234 P C 1.057 178.265 177.300 -0.154 0.000 1.147 234 P CA 1.272 64.330 63.100 -0.071 0.000 0.790 234 P CB -0.366 31.296 31.700 -0.063 0.000 0.780 235 A N -1.901 120.740 122.820 -0.298 0.000 2.024 235 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 235 A C 0.544 177.759 177.584 -0.615 0.000 1.164 235 A CA 1.194 52.907 52.037 -0.539 0.000 0.643 235 A CB -1.199 17.306 19.000 -0.825 0.000 0.806 235 A HN 0.155 nan 8.150 nan 0.000 0.451 236 Y N -0.531 119.752 120.300 -0.029 0.000 2.420 236 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 236 Y C -2.220 173.642 175.900 -0.064 0.000 1.094 236 Y CA -3.315 54.763 58.100 -0.037 0.000 1.126 236 Y CB 0.865 39.306 38.460 -0.031 0.000 1.217 236 Y HN 0.030 nan 8.280 nan 0.000 0.462 237 P HA 0.331 nan 4.420 nan 0.000 0.278 237 P C -0.610 176.740 177.300 0.084 0.000 1.258 237 P CA -0.613 62.573 63.100 0.143 0.000 0.811 237 P CB 1.367 33.092 31.700 0.041 0.000 1.063 238 R N -0.025 120.547 120.500 0.120 0.000 2.652 238 R HA 0.314 4.654 4.340 -0.000 0.000 0.272 238 R C 0.990 177.311 176.300 0.035 0.000 1.162 238 R CA -0.593 55.539 56.100 0.055 0.000 1.199 238 R CB 0.178 30.530 30.300 0.086 0.000 1.166 238 R HN 0.426 nan 8.270 nan 0.000 0.597 239 R N 1.037 121.551 120.500 0.023 0.000 2.784 239 R HA 0.041 4.381 4.340 -0.000 0.000 0.266 239 R C -2.117 174.196 176.300 0.022 0.000 1.044 239 R CA -1.243 54.866 56.100 0.015 0.000 1.151 239 R CB -0.213 30.094 30.300 0.012 0.000 1.037 239 R HN 0.336 nan 8.270 nan 0.000 0.478 240 P HA -0.128 nan 4.420 nan 0.000 0.260 240 P C 0.560 177.870 177.300 0.017 0.000 1.172 240 P CA 1.438 64.545 63.100 0.011 0.000 0.760 240 P CB 0.398 32.097 31.700 -0.002 0.000 0.773 241 G N 1.662 110.473 108.800 0.019 0.000 2.268 241 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.240 241 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.240 241 G C 1.061 175.970 174.900 0.016 0.000 1.010 241 G CA 0.239 45.346 45.100 0.013 0.000 0.618 241 G HN 0.399 nan 8.290 nan 0.000 0.516 242 V N 2.140 122.080 119.914 0.044 0.000 2.307 242 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 242 V C 0.704 176.848 176.094 0.083 0.000 1.045 242 V CA 2.751 65.103 62.300 0.087 0.000 1.024 242 V CB -1.074 30.817 31.823 0.113 0.000 0.651 242 V HN 0.382 nan 8.190 nan 0.000 0.449 243 P HA -0.200 nan 4.420 nan 0.000 0.215 243 P C 1.705 179.024 177.300 0.032 0.000 1.153 243 P CA 1.610 64.748 63.100 0.063 0.000 0.853 243 P CB 0.021 31.753 31.700 0.054 0.000 0.788 244 E N -0.273 119.934 120.200 0.012 0.000 2.106 244 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 244 E C 2.251 178.819 176.600 -0.053 0.000 0.984 244 E CA 0.845 57.238 56.400 -0.011 0.000 0.806 244 E CB -0.128 29.567 29.700 -0.009 0.000 0.750 244 E HN 0.011 nan 8.360 nan 0.000 0.458 245 R N -0.634 119.807 120.500 -0.098 0.000 2.093 245 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 245 R C 0.398 176.421 176.300 -0.461 0.000 1.101 245 R CA 1.016 56.952 56.100 -0.274 0.000 0.979 245 R CB 0.218 30.333 30.300 -0.307 0.000 0.877 245 R HN 0.193 nan 8.270 nan 0.000 0.441 246 H N 0.396 119.477 119.070 0.019 0.000 2.448 246 H HA 0.322 4.878 4.556 -0.000 0.000 0.237 246 H C -2.431 172.910 175.328 0.023 0.000 1.391 246 H CA -2.385 53.675 56.048 0.020 0.000 1.477 246 H CB 1.128 30.904 29.762 0.024 0.000 1.520 246 H HN 0.172 nan 8.280 nan 0.000 0.502 247 P HA 0.007 nan 4.420 nan 0.000 0.268 247 P C 1.328 178.658 177.300 0.050 0.000 1.208 247 P CA -0.227 62.904 63.100 0.051 0.000 0.777 247 P CB 1.388 33.102 31.700 0.023 0.000 0.875 248 L N 0.488 121.722 121.223 0.019 0.000 2.362 248 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 248 L C 0.944 177.811 176.870 -0.004 0.000 1.134 248 L CA 0.887 55.725 54.840 -0.003 0.000 0.807 248 L CB -0.525 41.492 42.059 -0.071 0.000 0.927 248 L HN 0.570 nan 8.230 nan 0.000 0.447 249 c N 0.000 118.600 118.600 -0.001 0.000 2.653 249 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 249 c CA 0.000 56.329 56.329 -0.001 0.000 1.963 249 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568