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 3g89_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFXGKHPGGL SERGRALLLE GGKALGLDLK PHLEAFSRLY ALLQEAXXXX 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 0.000 176.141 176.300 -0.265 0.000 1.140 1 M CA 0.000 55.051 55.300 -0.415 0.000 0.988 1 M CB 0.000 32.049 32.600 -0.919 0.000 1.302 5 K N 0.358 120.806 120.400 0.079 0.000 2.211 5 K HA 0.667 4.991 4.320 0.006 0.000 0.237 5 K C -1.045 175.635 176.600 0.134 0.000 1.002 5 K CA -0.874 55.471 56.287 0.097 0.000 0.885 5 K CB 1.775 34.317 32.500 0.069 0.000 1.136 5 K HN 0.626 nan 8.250 nan 0.000 0.448 6 H N 2.250 121.358 119.070 0.063 0.000 3.017 6 H HA 0.197 4.757 4.556 0.006 0.000 0.340 6 H C -1.927 173.452 175.328 0.085 0.000 1.014 6 H CA -1.399 54.693 56.048 0.074 0.000 1.341 6 H CB 1.829 31.644 29.762 0.089 0.000 1.739 6 H HN 0.280 nan 8.280 nan 0.000 0.506 7 P HA 0.061 nan 4.420 nan 0.000 0.221 7 P C 0.564 178.002 177.300 0.231 0.000 1.150 7 P CA 0.785 63.952 63.100 0.111 0.000 0.800 7 P CB 0.614 32.316 31.700 0.002 0.000 0.787 8 G N -1.051 108.029 108.800 0.466 0.000 4.184 8 G HA2 0.537 4.501 3.960 0.006 0.000 0.282 8 G HA3 0.537 4.501 3.960 0.006 0.000 0.282 8 G C -0.267 174.826 174.900 0.323 0.000 1.223 8 G CA 0.159 45.467 45.100 0.348 0.000 0.773 8 G HN 0.559 nan 8.290 nan 0.000 0.519 9 G N -0.049 108.848 108.800 0.162 0.000 2.324 9 G HA2 0.355 4.318 3.960 0.006 0.000 0.293 9 G HA3 0.355 4.318 3.960 0.006 0.000 0.293 9 G C -0.998 173.860 174.900 -0.071 0.000 1.297 9 G CA -1.085 43.883 45.100 -0.220 0.000 0.853 9 G HN 0.489 nan 8.290 nan 0.000 0.535 10 L N 1.554 122.694 121.223 -0.137 0.000 2.456 10 L HA 0.407 4.751 4.340 0.006 0.000 0.272 10 L C 1.622 178.448 176.870 -0.073 0.000 1.189 10 L CA -0.202 54.539 54.840 -0.164 0.000 0.846 10 L CB 1.113 43.101 42.059 -0.118 0.000 1.111 10 L HN 0.816 nan 8.230 nan 0.000 0.475 11 S N 1.116 116.794 115.700 -0.037 0.000 2.634 11 S HA 0.040 4.513 4.470 0.006 0.000 0.261 11 S C 0.939 175.565 174.600 0.044 0.000 1.271 11 S CA -0.384 57.849 58.200 0.055 0.000 0.985 11 S CB 1.048 64.270 63.200 0.036 0.000 0.968 11 S HN 0.762 nan 8.310 nan 0.000 0.568 12 E N 0.474 120.726 120.200 0.088 0.000 2.085 12 E HA -0.231 4.123 4.350 0.006 0.000 0.194 12 E C 2.281 178.925 176.600 0.073 0.000 0.994 12 E CA 1.080 57.545 56.400 0.110 0.000 0.801 12 E CB -0.135 29.658 29.700 0.156 0.000 0.743 12 E HN 0.719 nan 8.360 nan 0.000 0.453 13 R N -0.260 120.261 120.500 0.035 0.000 2.073 13 R HA -0.102 4.242 4.340 0.006 0.000 0.234 13 R C 2.367 178.558 176.300 -0.182 0.000 1.134 13 R CA 1.597 57.628 56.100 -0.116 0.000 0.952 13 R CB -0.545 29.714 30.300 -0.068 0.000 0.850 13 R HN 0.237 nan 8.270 nan 0.000 0.433 14 G N 0.468 109.185 108.800 -0.138 0.000 2.422 14 G HA2 -0.242 3.722 3.960 0.006 0.000 0.218 14 G HA3 -0.242 3.722 3.960 0.006 0.000 0.218 14 G C 1.423 176.245 174.900 -0.131 0.000 1.146 14 G CA 0.504 45.499 45.100 -0.176 0.000 0.769 14 G HN 0.310 nan 8.290 nan 0.000 0.547 15 R N 0.493 120.946 120.500 -0.078 0.000 2.083 15 R HA -0.013 4.330 4.340 0.006 0.000 0.237 15 R C 3.044 179.308 176.300 -0.060 0.000 1.137 15 R CA 1.314 57.392 56.100 -0.037 0.000 0.951 15 R CB -0.413 29.894 30.300 0.011 0.000 0.851 15 R HN 0.343 nan 8.270 nan 0.000 0.434 16 A N 1.100 123.862 122.820 -0.096 0.000 1.902 16 A HA -0.132 4.192 4.320 0.006 0.000 0.217 16 A C 2.188 179.653 177.584 -0.198 0.000 1.181 16 A CA 1.184 53.132 52.037 -0.149 0.000 0.623 16 A CB -0.541 18.257 19.000 -0.336 0.000 0.818 16 A HN 0.184 nan 8.150 nan 0.000 0.443 17 L N -1.179 119.905 121.223 -0.232 0.000 2.046 17 L HA -0.177 4.166 4.340 0.006 0.000 0.208 17 L C 2.556 179.345 176.870 -0.135 0.000 1.077 17 L CA 1.170 55.893 54.840 -0.194 0.000 0.747 17 L CB -0.512 41.431 42.059 -0.192 0.000 0.896 17 L HN 0.459 nan 8.230 nan 0.000 0.432 18 L N -0.195 120.958 121.223 -0.116 0.000 2.017 18 L HA -0.197 4.146 4.340 0.006 0.000 0.208 18 L C 2.318 179.130 176.870 -0.097 0.000 1.073 18 L CA 1.718 56.493 54.840 -0.107 0.000 0.745 18 L CB -0.430 41.569 42.059 -0.100 0.000 0.894 18 L HN 0.098 nan 8.230 nan 0.000 0.432 19 L N -0.830 120.351 121.223 -0.069 0.000 2.046 19 L HA -0.220 4.124 4.340 0.006 0.000 0.208 19 L C 2.519 179.364 176.870 -0.041 0.000 1.077 19 L CA 1.577 56.393 54.840 -0.040 0.000 0.747 19 L CB -0.645 41.406 42.059 -0.014 0.000 0.896 19 L HN 0.359 nan 8.230 nan 0.000 0.432 20 E N 0.016 120.181 120.200 -0.058 0.000 2.047 20 E HA -0.157 4.196 4.350 0.006 0.000 0.191 20 E C 2.237 178.807 176.600 -0.051 0.000 0.987 20 E CA 1.059 57.428 56.400 -0.051 0.000 0.799 20 E CB -0.320 29.337 29.700 -0.072 0.000 0.752 20 E HN 0.544 nan 8.360 nan 0.000 0.449 21 G N 0.879 109.639 108.800 -0.068 0.000 2.418 21 G HA2 -0.248 3.716 3.960 0.006 0.000 0.217 21 G HA3 -0.248 3.716 3.960 0.006 0.000 0.217 21 G C 1.587 176.457 174.900 -0.050 0.000 1.158 21 G CA 0.804 45.867 45.100 -0.063 0.000 0.771 21 G HN 0.381 nan 8.290 nan 0.000 0.545 22 G N 0.742 109.508 108.800 -0.056 0.000 2.446 22 G HA2 -0.206 3.757 3.960 0.006 0.000 0.217 22 G HA3 -0.206 3.757 3.960 0.006 0.000 0.217 22 G C 1.852 176.744 174.900 -0.014 0.000 1.168 22 G CA 1.103 46.180 45.100 -0.037 0.000 0.771 22 G HN 0.350 nan 8.290 nan 0.000 0.551 23 K N 0.697 121.089 120.400 -0.012 0.000 2.148 23 K HA 0.060 4.384 4.320 0.006 0.000 0.204 23 K C 2.905 179.504 176.600 -0.003 0.000 1.050 23 K CA 0.977 57.264 56.287 -0.001 0.000 0.942 23 K CB -0.395 32.105 32.500 0.001 0.000 0.724 23 K HN 0.278 nan 8.250 nan 0.000 0.446 24 A N 1.199 124.012 122.820 -0.012 0.000 1.972 24 A HA -0.109 4.215 4.320 0.006 0.000 0.219 24 A C 2.081 179.662 177.584 -0.006 0.000 1.169 24 A CA 1.147 53.177 52.037 -0.012 0.000 0.635 24 A CB -0.445 18.542 19.000 -0.021 0.000 0.810 24 A HN 0.197 nan 8.150 nan 0.000 0.446 25 L N -1.863 119.357 121.223 -0.005 0.000 2.492 25 L HA 0.179 4.522 4.340 0.006 0.000 0.223 25 L C 1.703 178.583 176.870 0.016 0.000 1.132 25 L CA 0.627 55.470 54.840 0.005 0.000 0.850 25 L CB -0.081 41.980 42.059 0.003 0.000 0.966 25 L HN 0.591 nan 8.230 nan 0.000 0.454 26 G N 0.131 108.940 108.800 0.016 0.000 2.163 26 G HA2 -0.208 3.756 3.960 0.006 0.000 0.213 26 G HA3 -0.208 3.756 3.960 0.006 0.000 0.213 26 G C 0.011 174.930 174.900 0.032 0.000 0.991 26 G CA -0.429 44.685 45.100 0.024 0.000 0.653 26 G HN 0.161 nan 8.290 nan 0.000 0.518 27 L N 0.722 121.963 121.223 0.030 0.000 2.325 27 L HA 0.627 4.971 4.340 0.006 0.000 0.278 27 L C -0.399 176.497 176.870 0.043 0.000 1.023 27 L CA -1.016 53.850 54.840 0.044 0.000 0.811 27 L CB 1.650 43.735 42.059 0.045 0.000 1.249 27 L HN 0.108 nan 8.230 nan 0.000 0.431 28 D N 2.716 123.151 120.400 0.059 0.000 2.443 28 D HA 0.250 4.893 4.640 0.006 0.000 0.221 28 D C 0.353 176.702 176.300 0.082 0.000 1.097 28 D CA -0.180 53.849 54.000 0.049 0.000 0.865 28 D CB 0.925 41.745 40.800 0.033 0.000 1.034 28 D HN 0.400 nan 8.370 nan 0.000 0.511 29 L N 3.280 124.549 121.223 0.077 0.000 2.612 29 L HA 0.139 4.482 4.340 0.006 0.000 0.230 29 L C 2.063 178.986 176.870 0.087 0.000 1.140 29 L CA -0.062 54.861 54.840 0.138 0.000 0.896 29 L CB -0.000 42.103 42.059 0.073 0.000 1.065 29 L HN 0.288 nan 8.230 nan 0.000 0.447 30 K N 0.897 121.310 120.400 0.022 0.000 2.063 30 K HA -0.157 4.166 4.320 0.006 0.000 0.208 30 K C -0.484 176.082 176.600 -0.056 0.000 1.048 30 K CA 1.415 57.700 56.287 -0.003 0.000 0.928 30 K CB -0.888 31.606 32.500 -0.009 0.000 0.713 30 K HN 0.263 nan 8.250 nan 0.000 0.442 31 P HA -0.113 nan 4.420 nan 0.000 0.230 31 P C 0.314 177.399 177.300 -0.359 0.000 1.158 31 P CA 1.167 64.076 63.100 -0.319 0.000 0.769 31 P CB 0.163 31.558 31.700 -0.508 0.000 0.807 32 H N -2.241 116.871 119.070 0.070 0.000 2.755 32 H HA 0.270 4.830 4.556 0.006 0.000 0.273 32 H C 1.804 177.233 175.328 0.168 0.000 1.055 32 H CA -0.179 55.925 56.048 0.094 0.000 1.191 32 H CB -0.122 29.753 29.762 0.187 0.000 1.536 32 H HN 0.121 nan 8.280 nan 0.000 0.529 33 L N 0.658 122.001 121.223 0.199 0.000 2.013 33 L HA -0.221 4.122 4.340 0.006 0.000 0.212 33 L C 2.620 179.571 176.870 0.136 0.000 1.073 33 L CA 1.804 56.746 54.840 0.171 0.000 0.753 33 L CB -0.197 41.918 42.059 0.093 0.000 0.890 33 L HN 0.309 nan 8.230 nan 0.000 0.432 34 E N 0.160 120.408 120.200 0.079 0.000 2.077 34 E HA -0.246 4.108 4.350 0.006 0.000 0.193 34 E C 2.181 178.795 176.600 0.023 0.000 0.989 34 E CA 1.189 57.619 56.400 0.049 0.000 0.800 34 E CB 0.012 29.731 29.700 0.032 0.000 0.746 34 E HN 0.464 nan 8.360 nan 0.000 0.452 35 A N 0.346 123.155 122.820 -0.019 0.000 1.877 35 A HA -0.148 4.176 4.320 0.006 0.000 0.216 35 A C 1.889 179.341 177.584 -0.221 0.000 1.186 35 A CA 1.278 53.222 52.037 -0.154 0.000 0.620 35 A CB -0.855 17.986 19.000 -0.264 0.000 0.822 35 A HN 0.356 nan 8.150 nan 0.000 0.443 36 F N -0.041 119.837 119.950 -0.120 0.000 2.234 36 F HA -0.080 4.450 4.527 0.005 0.000 0.299 36 F C 2.925 178.750 175.800 0.041 0.000 1.087 36 F CA 1.335 59.189 58.000 -0.243 0.000 1.340 36 F CB -0.438 38.339 39.000 -0.372 0.000 1.031 36 F HN 0.259 nan 8.300 nan 0.000 0.500 37 S N -0.019 115.818 115.700 0.229 0.000 2.368 37 S HA -0.141 4.332 4.470 0.006 0.000 0.224 37 S C 2.277 176.988 174.600 0.185 0.000 1.029 37 S CA 1.060 59.376 58.200 0.193 0.000 0.988 37 S CB -0.104 63.120 63.200 0.039 0.000 0.838 37 S HN 0.293 nan 8.310 nan 0.000 0.462 38 R N 0.144 120.705 120.500 0.101 0.000 2.081 38 R HA -0.047 4.296 4.340 0.006 0.000 0.235 38 R C 2.306 178.672 176.300 0.110 0.000 1.131 38 R CA 1.487 57.630 56.100 0.072 0.000 0.960 38 R CB -0.624 29.680 30.300 0.007 0.000 0.856 38 R HN 0.378 nan 8.270 nan 0.000 0.436 39 L N 0.188 121.496 121.223 0.141 0.000 2.046 39 L HA -0.196 4.147 4.340 0.006 0.000 0.208 39 L C 2.136 179.269 176.870 0.437 0.000 1.077 39 L CA 1.650 56.629 54.840 0.232 0.000 0.747 39 L CB -0.753 41.417 42.059 0.185 0.000 0.896 39 L HN 0.117 nan 8.230 nan 0.000 0.432 40 Y N 0.410 120.987 120.300 0.462 0.000 2.128 40 Y HA -0.259 4.295 4.550 0.006 0.000 0.284 40 Y C 2.390 178.407 175.900 0.196 0.000 1.154 40 Y CA 1.965 60.277 58.100 0.353 0.000 1.149 40 Y CB -0.754 37.887 38.460 0.301 0.000 0.976 40 Y HN 0.251 nan 8.280 nan 0.000 0.505 41 A N 0.505 123.360 122.820 0.059 0.000 1.908 41 A HA -0.201 4.122 4.320 0.006 0.000 0.218 41 A C 2.330 179.888 177.584 -0.043 0.000 1.181 41 A CA 2.053 54.057 52.037 -0.055 0.000 0.627 41 A CB -1.252 17.783 19.000 0.058 0.000 0.818 41 A HN 0.579 nan 8.150 nan 0.000 0.445 42 L N -0.859 120.393 121.223 0.048 0.000 2.046 42 L HA -0.197 4.146 4.340 0.006 0.000 0.208 42 L C 2.579 179.600 176.870 0.252 0.000 1.077 42 L CA 1.142 56.042 54.840 0.101 0.000 0.747 42 L CB -0.571 41.483 42.059 -0.009 0.000 0.896 42 L HN 0.370 nan 8.230 nan 0.000 0.432 43 L N -0.949 120.416 121.223 0.237 0.000 2.046 43 L HA -0.216 4.128 4.340 0.006 0.000 0.208 43 L C 2.845 179.666 176.870 -0.082 0.000 1.077 43 L CA 1.020 55.930 54.840 0.117 0.000 0.747 43 L CB -0.509 41.580 42.059 0.050 0.000 0.896 43 L HN 0.318 nan 8.230 nan 0.000 0.432 44 Q N -0.179 119.482 119.800 -0.231 0.000 2.119 44 Q HA -0.234 4.109 4.340 0.006 0.000 0.201 44 Q C 2.046 177.985 176.000 -0.101 0.000 0.972 44 Q CA 1.540 57.199 55.803 -0.239 0.000 0.847 44 Q CB -0.248 28.263 28.738 -0.378 0.000 0.903 44 Q HN 0.601 nan 8.270 nan 0.000 0.433 45 E N 0.411 120.580 120.200 -0.051 0.000 2.153 45 E HA -0.061 4.293 4.350 0.006 0.000 0.194 45 E C 0.460 177.071 176.600 0.019 0.000 0.988 45 E CA 0.600 56.998 56.400 -0.002 0.000 0.811 45 E CB 0.135 29.845 29.700 0.017 0.000 0.746 45 E HN 0.182 nan 8.360 nan 0.000 0.466 58 E N 1.455 121.661 120.200 0.010 0.000 2.070 58 E HA -0.097 4.257 4.350 0.006 0.000 0.197 58 E C 1.914 178.552 176.600 0.063 0.000 1.004 58 E CA 1.601 58.026 56.400 0.042 0.000 0.805 58 E CB -0.173 29.576 29.700 0.082 0.000 0.744 58 E HN 0.640 nan 8.360 nan 0.000 0.451 59 E N 0.318 120.534 120.200 0.027 0.000 2.072 59 E HA -0.208 4.145 4.350 0.006 0.000 0.191 59 E C 1.752 178.239 176.600 -0.189 0.000 0.985 59 E CA 1.021 57.339 56.400 -0.136 0.000 0.801 59 E CB 0.075 29.628 29.700 -0.245 0.000 0.750 59 E HN 0.160 nan 8.360 nan 0.000 0.452 60 E N -0.121 119.998 120.200 -0.135 0.000 2.058 60 E HA -0.179 4.175 4.350 0.006 0.000 0.194 60 E C 2.037 178.550 176.600 -0.144 0.000 0.997 60 E CA 1.272 57.588 56.400 -0.140 0.000 0.801 60 E CB -0.125 29.512 29.700 -0.105 0.000 0.746 60 E HN 0.097 nan 8.360 nan 0.000 0.450 61 V N -0.006 119.843 119.914 -0.107 0.000 2.295 61 V HA -0.245 3.878 4.120 0.006 0.000 0.246 61 V C 2.194 178.221 176.094 -0.112 0.000 1.049 61 V CA 1.454 63.692 62.300 -0.103 0.000 1.024 61 V CB -0.370 31.425 31.823 -0.047 0.000 0.648 61 V HN 0.150 nan 8.190 nan 0.000 0.447 62 V N -0.418 119.421 119.914 -0.125 0.000 2.295 62 V HA -0.225 3.898 4.120 0.006 0.000 0.246 62 V C 2.424 178.167 176.094 -0.585 0.000 1.049 62 V CA 1.919 64.040 62.300 -0.297 0.000 1.024 62 V CB -0.473 31.206 31.823 -0.240 0.000 0.648 62 V HN 0.408 nan 8.190 nan 0.000 0.447 63 V N -0.369 119.279 119.914 -0.442 0.000 2.469 63 V HA -0.309 3.814 4.120 0.006 0.000 0.251 63 V C 2.463 178.445 176.094 -0.185 0.000 1.064 63 V CA 2.075 64.199 62.300 -0.293 0.000 1.066 63 V CB -0.726 30.987 31.823 -0.184 0.000 0.667 63 V HN 0.500 nan 8.190 nan 0.000 0.461 64 K N -0.983 119.290 120.400 -0.212 0.000 2.097 64 K HA -0.125 4.199 4.320 0.006 0.000 0.206 64 K C 2.159 178.616 176.600 -0.239 0.000 1.049 64 K CA 1.162 57.325 56.287 -0.207 0.000 0.933 64 K CB -0.347 32.021 32.500 -0.221 0.000 0.717 64 K HN 0.541 nan 8.250 nan 0.000 0.442 65 H N -0.765 118.151 119.070 -0.258 0.000 2.353 65 H HA -0.116 4.443 4.556 0.005 0.000 0.300 65 H C 1.867 177.207 175.328 0.020 0.000 1.090 65 H CA 1.505 57.389 56.048 -0.273 0.000 1.327 65 H CB -0.110 29.254 29.762 -0.664 0.000 1.383 65 H HN 0.112 nan 8.280 nan 0.000 0.508 66 F N 0.863 120.857 119.950 0.074 0.000 2.069 66 F HA -0.173 4.357 4.527 0.005 0.000 0.298 66 F C 2.780 178.565 175.800 -0.024 0.000 1.113 66 F CA 0.764 58.817 58.000 0.089 0.000 1.214 66 F CB -1.234 37.694 39.000 -0.120 0.000 0.978 66 F HN 0.034 nan 8.300 nan 0.000 0.474 67 L N -0.574 120.712 121.223 0.106 0.000 2.109 67 L HA -0.183 4.161 4.340 0.006 0.000 0.207 67 L C 2.136 179.015 176.870 0.015 0.000 1.086 67 L CA 1.425 56.270 54.840 0.009 0.000 0.760 67 L CB -0.646 41.387 42.059 -0.043 0.000 0.910 67 L HN 0.080 nan 8.230 nan 0.000 0.437 68 D N -0.299 120.103 120.400 0.002 0.000 2.123 68 D HA -0.173 4.470 4.640 0.006 0.000 0.196 68 D C 2.234 178.566 176.300 0.053 0.000 0.992 68 D CA 1.446 55.444 54.000 -0.004 0.000 0.833 68 D CB 0.175 40.940 40.800 -0.059 0.000 0.954 68 D HN 0.073 nan 8.370 nan 0.000 0.455 69 S N -0.554 115.223 115.700 0.129 0.000 2.383 69 S HA -0.093 4.380 4.470 0.006 0.000 0.229 69 S C 1.952 176.585 174.600 0.056 0.000 1.030 69 S CA 0.632 58.921 58.200 0.147 0.000 1.002 69 S CB -0.253 63.129 63.200 0.303 0.000 0.829 69 S HN 0.339 nan 8.310 nan 0.000 0.467 70 L N 1.738 122.993 121.223 0.055 0.000 2.552 70 L HA -0.023 4.320 4.340 0.006 0.000 0.227 70 L C 2.611 179.482 176.870 0.002 0.000 1.146 70 L CA 1.059 55.902 54.840 0.005 0.000 0.858 70 L CB -1.002 41.058 42.059 0.002 0.000 0.969 70 L HN 0.464 nan 8.230 nan 0.000 0.451 71 T N -2.598 111.965 114.554 0.016 0.000 2.929 71 T HA -0.163 4.190 4.350 0.006 0.000 0.271 71 T C 1.769 176.506 174.700 0.062 0.000 1.085 71 T CA 0.736 62.854 62.100 0.030 0.000 1.125 71 T CB -0.394 68.487 68.868 0.022 0.000 0.874 71 T HN 0.289 nan 8.240 nan 0.000 0.494 72 L N -0.322 120.926 121.223 0.042 0.000 2.129 72 L HA -0.047 4.297 4.340 0.006 0.000 0.212 72 L C 2.185 179.213 176.870 0.263 0.000 1.087 72 L CA 0.878 55.787 54.840 0.115 0.000 0.757 72 L CB -0.616 41.362 42.059 -0.136 0.000 0.896 72 L HN 0.294 nan 8.230 nan 0.000 0.434 73 L N -0.712 120.581 121.223 0.118 0.000 2.622 73 L HA -0.051 4.293 4.340 0.006 0.000 0.233 73 L C 2.215 179.205 176.870 0.200 0.000 1.156 73 L CA 0.848 55.818 54.840 0.218 0.000 0.866 73 L CB -0.593 41.529 42.059 0.104 0.000 0.980 73 L HN 0.092 nan 8.230 nan 0.000 0.448 74 R N -0.194 120.398 120.500 0.153 0.000 2.339 74 R HA 0.150 4.493 4.340 0.006 0.000 0.199 74 R C 0.132 176.504 176.300 0.120 0.000 1.018 74 R CA 0.368 56.535 56.100 0.111 0.000 1.036 74 R CB -0.588 29.757 30.300 0.074 0.000 0.899 74 R HN 0.291 nan 8.270 nan 0.000 0.473 75 L N 2.455 123.787 121.223 0.182 0.000 2.341 75 L HA 0.338 4.681 4.340 0.006 0.000 0.278 75 L C -1.940 174.973 176.870 0.073 0.000 1.005 75 L CA -2.027 52.877 54.840 0.106 0.000 0.818 75 L CB 2.528 44.645 42.059 0.097 0.000 1.259 75 L HN -0.250 nan 8.230 nan 0.000 0.418 76 P HA 0.124 nan 4.420 nan 0.000 0.220 76 P C 0.418 177.590 177.300 -0.214 0.000 1.778 76 P CA 0.073 63.149 63.100 -0.039 0.000 0.912 76 P CB 0.080 31.771 31.700 -0.014 0.000 1.861 77 L N -1.818 119.058 121.223 -0.577 0.000 2.628 77 L HA 0.212 4.555 4.340 0.006 0.000 0.229 77 L C 0.479 176.749 176.870 -1.000 0.000 1.137 77 L CA 0.329 54.594 54.840 -0.958 0.000 0.909 77 L CB -0.147 41.048 42.059 -1.440 0.000 1.137 77 L HN 0.169 nan 8.230 nan 0.000 0.470 78 W N -0.866 120.449 121.300 0.024 0.000 1.894 78 W HA 0.348 5.012 4.660 0.006 0.000 0.342 78 W C 0.334 176.865 176.519 0.020 0.000 0.861 78 W CA -0.636 56.722 57.345 0.023 0.000 2.584 78 W CB 0.321 29.794 29.460 0.020 0.000 1.373 78 W HN -0.152 nan 8.180 nan 0.000 0.599 79 Q N 1.351 121.217 119.800 0.109 0.000 2.278 79 Q HA 0.611 4.955 4.340 0.006 0.000 0.257 79 Q C 0.646 176.689 176.000 0.072 0.000 0.928 79 Q CA 0.794 56.648 55.803 0.086 0.000 0.932 79 Q CB 1.162 29.924 28.738 0.041 0.000 1.221 79 Q HN 0.378 nan 8.270 nan 0.000 0.434 80 G N 4.377 113.221 108.800 0.074 0.000 2.728 80 G HA2 -0.149 3.815 3.960 0.006 0.000 0.294 80 G HA3 -0.149 3.815 3.960 0.006 0.000 0.294 80 G C -2.344 172.595 174.900 0.065 0.000 1.342 80 G CA -0.419 44.715 45.100 0.056 0.000 0.866 80 G HN 0.622 nan 8.290 nan 0.000 0.534 81 P HA 0.267 nan 4.420 nan 0.000 0.226 81 P C 0.563 177.897 177.300 0.057 0.000 1.758 81 P CA -0.200 62.929 63.100 0.049 0.000 0.896 81 P CB -0.483 31.235 31.700 0.030 0.000 1.784 82 L N 0.179 121.450 121.223 0.081 0.000 2.485 82 L HA 0.171 4.514 4.340 0.006 0.000 0.275 82 L C 1.370 178.312 176.870 0.119 0.000 1.207 82 L CA -0.074 54.824 54.840 0.096 0.000 0.855 82 L CB 0.247 42.382 42.059 0.127 0.000 1.114 82 L HN 0.067 nan 8.230 nan 0.000 0.485 83 R N 2.215 122.783 120.500 0.114 0.000 2.265 83 R HA 0.536 4.879 4.340 0.006 0.000 0.314 83 R C -1.362 175.131 176.300 0.321 0.000 1.053 83 R CA -0.422 55.772 56.100 0.157 0.000 0.931 83 R CB 0.982 31.295 30.300 0.022 0.000 1.024 83 R HN 0.452 nan 8.270 nan 0.000 0.457 84 V N 5.985 126.109 119.914 0.350 0.000 2.588 84 V HA 0.345 4.469 4.120 0.006 0.000 0.304 84 V C -0.859 175.321 176.094 0.143 0.000 1.042 84 V CA -1.005 61.463 62.300 0.281 0.000 0.877 84 V CB 1.711 33.665 31.823 0.219 0.000 0.996 84 V HN 0.607 nan 8.190 nan 0.000 0.425 85 L N 3.499 124.620 121.223 -0.171 0.000 2.296 85 L HA 0.691 5.035 4.340 0.006 0.000 0.286 85 L C -0.537 176.168 176.870 -0.275 0.000 1.023 85 L CA 0.142 54.682 54.840 -0.499 0.000 0.812 85 L CB 1.492 42.851 42.059 -1.168 0.000 1.223 85 L HN 0.710 nan 8.230 nan 0.000 0.421 86 D N 4.668 124.943 120.400 -0.208 0.000 2.412 86 D HA 0.225 4.869 4.640 0.006 0.000 0.224 86 D C -1.095 175.102 176.300 -0.172 0.000 1.093 86 D CA -0.283 53.629 54.000 -0.146 0.000 0.850 86 D CB 0.847 41.586 40.800 -0.103 0.000 1.046 86 D HN 0.470 nan 8.370 nan 0.000 0.507 87 L N 3.812 124.932 121.223 -0.171 0.000 2.290 87 L HA 0.527 4.871 4.340 0.006 0.000 0.284 87 L C 1.099 177.929 176.870 -0.067 0.000 1.078 87 L CA 0.463 55.202 54.840 -0.168 0.000 0.815 87 L CB 0.857 42.814 42.059 -0.171 0.000 1.162 87 L HN 0.654 nan 8.230 nan 0.000 0.435 88 G N 2.672 111.446 108.800 -0.045 0.000 2.289 88 G HA2 -0.318 3.646 3.960 0.006 0.000 0.280 88 G HA3 -0.318 3.646 3.960 0.006 0.000 0.280 88 G C 0.760 175.669 174.900 0.014 0.000 1.089 88 G CA 0.580 45.680 45.100 0.001 0.000 0.939 88 G HN 0.858 nan 8.290 nan 0.000 0.499 89 T N -0.821 113.735 114.554 0.003 0.000 2.962 89 T HA 0.331 4.684 4.350 0.006 0.000 0.270 89 T C 2.534 177.264 174.700 0.050 0.000 1.088 89 T CA 2.458 64.564 62.100 0.011 0.000 1.127 89 T CB -0.544 68.308 68.868 -0.027 0.000 0.883 89 T HN 2.350 nan 8.240 nan 0.000 0.493 90 G N 0.829 109.656 108.800 0.046 0.000 2.596 90 G HA2 -0.316 3.647 3.960 0.006 0.000 0.304 90 G HA3 -0.316 3.647 3.960 0.006 0.000 0.304 90 G C 1.088 176.017 174.900 0.049 0.000 1.189 90 G CA 0.342 45.469 45.100 0.045 0.000 0.986 90 G HN 1.113 nan 8.290 nan 0.000 0.548 91 A N 0.606 123.473 122.820 0.079 0.000 2.278 91 A HA 0.585 4.909 4.320 0.006 0.000 0.212 91 A C 1.985 179.646 177.584 0.128 0.000 1.213 91 A CA 1.687 53.765 52.037 0.068 0.000 0.840 91 A CB -0.705 18.196 19.000 -0.165 0.000 0.866 91 A HN 2.846 nan 8.150 nan 0.000 0.489 92 G N -1.530 107.238 108.800 -0.053 0.000 2.245 92 G HA2 -0.070 3.894 3.960 0.006 0.000 0.130 92 G HA3 -0.070 3.894 3.960 0.006 0.000 0.130 92 G C -0.490 173.934 174.900 -0.794 0.000 1.040 92 G CA -0.503 44.376 45.100 -0.368 0.000 0.713 92 G HN 0.272 nan 8.290 nan 0.000 0.488 93 F N 0.066 120.050 119.950 0.057 0.000 2.539 93 F HA 0.569 5.099 4.527 0.005 0.000 0.318 93 F C -1.485 174.338 175.800 0.039 0.000 1.135 93 F CA -2.322 55.721 58.000 0.073 0.000 0.915 93 F CB 2.645 41.710 39.000 0.108 0.000 1.176 93 F HN -0.098 nan 8.300 nan 0.000 0.440 94 P HA 0.117 nan 4.420 nan 0.000 0.261 94 P C 1.196 178.473 177.300 -0.038 0.000 1.268 94 P CA 0.430 63.606 63.100 0.126 0.000 0.833 94 P CB 0.498 32.238 31.700 0.067 0.000 1.231 95 G N 1.104 109.837 108.800 -0.113 0.000 2.422 95 G HA2 -0.192 3.772 3.960 0.006 0.000 0.218 95 G HA3 -0.192 3.772 3.960 0.006 0.000 0.218 95 G C 1.498 176.275 174.900 -0.206 0.000 1.146 95 G CA 0.418 45.420 45.100 -0.163 0.000 0.769 95 G HN 0.214 nan 8.290 nan 0.000 0.547 96 L N 0.698 121.748 121.223 -0.288 0.000 2.027 96 L HA -0.016 4.327 4.340 0.006 0.000 0.206 96 L C 0.099 176.809 176.870 -0.266 0.000 1.074 96 L CA 0.989 55.646 54.840 -0.306 0.000 0.745 96 L CB -1.139 40.683 42.059 -0.394 0.000 0.898 96 L HN 0.163 nan 8.230 nan 0.000 0.433 97 P HA -0.201 nan 4.420 nan 0.000 0.215 97 P C 1.763 179.015 177.300 -0.081 0.000 1.153 97 P CA 1.116 64.230 63.100 0.023 0.000 0.853 97 P CB 0.039 31.941 31.700 0.335 0.000 0.788 98 L N 0.276 121.413 121.223 -0.142 0.000 2.012 98 L HA -0.195 4.149 4.340 0.006 0.000 0.210 98 L C 2.260 178.991 176.870 -0.233 0.000 1.073 98 L CA 2.159 56.849 54.840 -0.250 0.000 0.748 98 L CB -1.181 40.656 42.059 -0.369 0.000 0.891 98 L HN -0.216 nan 8.230 nan 0.000 0.431 99 K N -0.071 120.200 120.400 -0.215 0.000 2.097 99 K HA -0.104 4.220 4.320 0.006 0.000 0.205 99 K C 1.931 178.400 176.600 -0.220 0.000 1.050 99 K CA 1.792 57.969 56.287 -0.184 0.000 0.938 99 K CB -0.527 31.873 32.500 -0.167 0.000 0.718 99 K HN 0.477 nan 8.250 nan 0.000 0.442 100 I N 0.596 120.978 120.570 -0.313 0.000 2.151 100 I HA -0.299 3.875 4.170 0.006 0.000 0.243 100 I C 2.121 177.924 176.117 -0.523 0.000 1.080 100 I CA 1.674 62.713 61.300 -0.435 0.000 1.339 100 I CB -0.365 37.206 38.000 -0.716 0.000 1.039 100 I HN 0.151 nan 8.210 nan 0.000 0.409 101 V N -2.114 117.534 119.914 -0.444 0.000 2.788 101 V HA 0.075 4.198 4.120 0.006 0.000 0.251 101 V C 1.155 177.155 176.094 -0.156 0.000 1.068 101 V CA 0.899 62.944 62.300 -0.424 0.000 1.090 101 V CB -0.353 31.354 31.823 -0.194 0.000 0.710 101 V HN 0.250 nan 8.190 nan 0.000 0.467 102 R N 1.426 121.851 120.500 -0.125 0.000 2.724 102 R HA 0.385 4.729 4.340 0.006 0.000 0.284 102 R C -2.025 174.258 176.300 -0.027 0.000 1.481 102 R CA -2.035 54.045 56.100 -0.033 0.000 1.652 102 R CB 0.551 30.854 30.300 0.005 0.000 1.175 102 R HN 0.400 nan 8.270 nan 0.000 0.613 103 P HA -0.126 nan 4.420 nan 0.000 0.221 103 P C 0.388 177.689 177.300 0.002 0.000 1.145 103 P CA 1.052 64.140 63.100 -0.020 0.000 0.795 103 P CB 0.496 32.197 31.700 0.000 0.000 0.775 104 E N -0.436 119.778 120.200 0.024 0.000 2.358 104 E HA 0.024 4.377 4.350 0.006 0.000 0.195 104 E C 0.736 177.361 176.600 0.042 0.000 1.010 104 E CA -0.129 56.291 56.400 0.033 0.000 0.856 104 E CB -0.239 29.487 29.700 0.043 0.000 0.795 104 E HN 0.325 nan 8.360 nan 0.000 0.504 105 L N 1.973 123.226 121.223 0.050 0.000 2.490 105 L HA 0.037 4.380 4.340 0.006 0.000 0.274 105 L C 0.406 177.306 176.870 0.049 0.000 1.201 105 L CA -0.064 54.820 54.840 0.072 0.000 0.869 105 L CB 0.238 42.344 42.059 0.079 0.000 1.123 105 L HN -0.036 nan 8.230 nan 0.000 0.484 106 E N 3.554 123.794 120.200 0.068 0.000 2.014 106 E HA 0.317 4.671 4.350 0.006 0.000 0.275 106 E C -1.217 175.437 176.600 0.090 0.000 0.997 106 E CA -0.504 55.930 56.400 0.058 0.000 0.804 106 E CB 0.790 30.519 29.700 0.049 0.000 1.090 106 E HN 0.271 nan 8.360 nan 0.000 0.401 107 L N 5.275 126.534 121.223 0.060 0.000 2.295 107 L HA 0.510 4.854 4.340 0.006 0.000 0.285 107 L C -1.273 175.638 176.870 0.069 0.000 1.035 107 L CA -0.807 54.068 54.840 0.058 0.000 0.806 107 L CB 1.723 43.777 42.059 -0.008 0.000 1.214 107 L HN 0.370 nan 8.230 nan 0.000 0.426 108 V N 6.314 126.286 119.914 0.098 0.000 2.448 108 V HA 0.465 4.589 4.120 0.006 0.000 0.295 108 V C -0.555 175.520 176.094 -0.031 0.000 1.025 108 V CA -0.540 61.809 62.300 0.081 0.000 0.859 108 V CB 1.583 33.539 31.823 0.222 0.000 0.988 108 V HN 0.523 nan 8.190 nan 0.000 0.431 109 L N 6.002 127.204 121.223 -0.035 0.000 2.319 109 L HA 0.624 4.967 4.340 0.006 0.000 0.281 109 L C -0.290 176.550 176.870 -0.050 0.000 1.005 109 L CA -0.245 54.556 54.840 -0.066 0.000 0.828 109 L CB 1.757 43.779 42.059 -0.062 0.000 1.227 109 L HN 0.349 nan 8.230 nan 0.000 0.415 110 V N 2.289 122.152 119.914 -0.085 0.000 2.483 110 V HA 0.553 4.677 4.120 0.006 0.000 0.295 110 V C -0.569 175.520 176.094 -0.007 0.000 1.035 110 V CA -0.434 61.831 62.300 -0.059 0.000 0.896 110 V CB 1.879 33.606 31.823 -0.159 0.000 0.986 110 V HN 0.743 nan 8.190 nan 0.000 0.447 111 D N 2.343 122.783 120.400 0.066 0.000 2.753 111 D HA 0.480 5.124 4.640 0.006 0.000 0.224 111 D C 0.423 176.851 176.300 0.213 0.000 1.213 111 D CA -0.227 53.833 54.000 0.100 0.000 0.833 111 D CB 2.838 43.687 40.800 0.083 0.000 1.607 111 D HN 0.507 nan 8.370 nan 0.000 0.463 112 A N 1.688 124.616 122.820 0.179 0.000 2.168 112 A HA 0.077 4.401 4.320 0.006 0.000 0.215 112 A C 0.865 178.699 177.584 0.416 0.000 1.152 112 A CA 0.852 53.032 52.037 0.240 0.000 0.716 112 A CB 0.016 19.091 19.000 0.124 0.000 0.794 112 A HN 0.401 nan 8.150 nan 0.000 0.465 113 T N -0.175 114.540 114.554 0.268 0.000 2.743 113 T HA 0.276 4.630 4.350 0.006 0.000 0.292 113 T C 1.071 175.719 174.700 -0.087 0.000 0.972 113 T CA -0.551 61.635 62.100 0.143 0.000 0.967 113 T CB 1.494 70.395 68.868 0.055 0.000 0.926 113 T HN 0.434 nan 8.240 nan 0.000 0.459 114 R N 3.148 123.394 120.500 -0.424 0.000 2.091 114 R HA -0.123 4.220 4.340 0.006 0.000 0.238 114 R C 2.229 178.263 176.300 -0.444 0.000 1.136 114 R CA 1.565 57.078 56.100 -0.978 0.000 0.959 114 R CB -0.031 29.453 30.300 -1.361 0.000 0.856 114 R HN 0.512 nan 8.270 nan 0.000 0.437 115 K N 0.358 120.607 120.400 -0.251 0.000 2.103 115 K HA -0.162 4.162 4.320 0.006 0.000 0.207 115 K C 1.667 178.231 176.600 -0.060 0.000 1.048 115 K CA 1.425 57.633 56.287 -0.131 0.000 0.930 115 K CB 0.128 32.575 32.500 -0.088 0.000 0.716 115 K HN 0.060 nan 8.250 nan 0.000 0.444 116 K N 0.315 120.680 120.400 -0.059 0.000 2.103 116 K HA -0.055 4.269 4.320 0.006 0.000 0.204 116 K C 2.134 178.762 176.600 0.048 0.000 1.052 116 K CA 0.896 57.185 56.287 0.003 0.000 0.945 116 K CB -0.260 32.238 32.500 -0.004 0.000 0.722 116 K HN 0.046 nan 8.250 nan 0.000 0.443 117 V N 1.832 121.731 119.914 -0.025 0.000 2.427 117 V HA -0.201 3.922 4.120 0.006 0.000 0.248 117 V C 2.502 178.585 176.094 -0.018 0.000 1.051 117 V CA 1.855 64.148 62.300 -0.011 0.000 1.048 117 V CB -0.794 31.008 31.823 -0.035 0.000 0.666 117 V HN 0.263 nan 8.190 nan 0.000 0.456 118 A N -0.451 122.333 122.820 -0.059 0.000 1.933 118 A HA -0.238 4.085 4.320 0.006 0.000 0.218 118 A C 2.112 179.701 177.584 0.008 0.000 1.175 118 A CA 1.974 53.982 52.037 -0.049 0.000 0.628 118 A CB -0.692 18.260 19.000 -0.080 0.000 0.814 118 A HN 0.539 nan 8.150 nan 0.000 0.444 119 F N 0.572 120.475 119.950 -0.079 0.000 2.146 119 F HA -0.139 4.392 4.527 0.005 0.000 0.298 119 F C 2.200 177.964 175.800 -0.060 0.000 1.096 119 F CA 1.927 59.892 58.000 -0.059 0.000 1.275 119 F CB -0.153 38.820 39.000 -0.045 0.000 1.008 119 F HN 0.030 nan 8.300 nan 0.000 0.480 120 V N 0.449 120.424 119.914 0.101 0.000 2.343 120 V HA -0.308 3.816 4.120 0.006 0.000 0.247 120 V C 2.332 178.348 176.094 -0.131 0.000 1.051 120 V CA 2.213 64.495 62.300 -0.031 0.000 1.036 120 V CB -0.795 31.042 31.823 0.023 0.000 0.654 120 V HN 0.431 nan 8.190 nan 0.000 0.451 121 E N 0.421 120.566 120.200 -0.091 0.000 2.085 121 E HA -0.301 4.052 4.350 0.006 0.000 0.194 121 E C 2.434 178.950 176.600 -0.141 0.000 0.994 121 E CA 1.802 58.147 56.400 -0.092 0.000 0.801 121 E CB -0.169 29.495 29.700 -0.061 0.000 0.743 121 E HN 0.497 nan 8.360 nan 0.000 0.453 122 R N -0.128 120.256 120.500 -0.195 0.000 2.092 122 R HA -0.107 4.236 4.340 0.006 0.000 0.231 122 R C 2.220 178.351 176.300 -0.281 0.000 1.119 122 R CA 1.242 57.206 56.100 -0.227 0.000 0.970 122 R CB -0.291 29.859 30.300 -0.249 0.000 0.864 122 R HN 0.223 nan 8.270 nan 0.000 0.440 123 A N 1.112 123.689 122.820 -0.405 0.000 1.902 123 A HA -0.141 4.182 4.320 0.006 0.000 0.217 123 A C 2.132 179.581 177.584 -0.224 0.000 1.181 123 A CA 1.388 53.212 52.037 -0.354 0.000 0.623 123 A CB -0.492 18.263 19.000 -0.408 0.000 0.818 123 A HN 0.370 nan 8.150 nan 0.000 0.443 124 I N -0.622 119.835 120.570 -0.188 0.000 2.163 124 I HA -0.294 3.879 4.170 0.006 0.000 0.243 124 I C 2.593 178.640 176.117 -0.118 0.000 1.085 124 I CA 2.006 63.221 61.300 -0.141 0.000 1.347 124 I CB -0.285 37.649 38.000 -0.110 0.000 1.044 124 I HN 0.593 nan 8.210 nan 0.000 0.408 125 E N 0.773 120.905 120.200 -0.113 0.000 2.072 125 E HA -0.175 4.178 4.350 0.006 0.000 0.191 125 E C 2.218 178.764 176.600 -0.090 0.000 0.985 125 E CA 1.398 57.744 56.400 -0.090 0.000 0.801 125 E CB 0.073 29.723 29.700 -0.084 0.000 0.750 125 E HN 0.234 nan 8.360 nan 0.000 0.452 126 V N 0.660 120.508 119.914 -0.111 0.000 2.407 126 V HA -0.211 3.912 4.120 0.006 0.000 0.248 126 V C 2.149 178.191 176.094 -0.088 0.000 1.055 126 V CA 1.251 63.494 62.300 -0.095 0.000 1.049 126 V CB -0.307 31.448 31.823 -0.113 0.000 0.662 126 V HN 0.307 nan 8.190 nan 0.000 0.455 127 L N 0.431 121.587 121.223 -0.111 0.000 2.492 127 L HA 0.306 4.649 4.340 0.006 0.000 0.223 127 L C 1.737 178.551 176.870 -0.093 0.000 1.132 127 L CA 1.395 56.168 54.840 -0.113 0.000 0.850 127 L CB -0.894 41.069 42.059 -0.160 0.000 0.966 127 L HN 0.487 nan 8.230 nan 0.000 0.454 128 G N 0.056 108.806 108.800 -0.083 0.000 2.246 128 G HA2 -0.272 3.691 3.960 0.006 0.000 0.273 128 G HA3 -0.272 3.691 3.960 0.006 0.000 0.273 128 G C 0.228 175.087 174.900 -0.067 0.000 1.055 128 G CA 0.070 45.131 45.100 -0.064 0.000 0.851 128 G HN 0.262 nan 8.290 nan 0.000 0.500 129 L N -0.331 120.841 121.223 -0.085 0.000 2.397 129 L HA 0.472 4.816 4.340 0.006 0.000 0.271 129 L C 0.494 177.328 176.870 -0.060 0.000 1.148 129 L CA -0.239 54.551 54.840 -0.083 0.000 0.825 129 L CB 0.690 42.682 42.059 -0.112 0.000 1.117 129 L HN -0.063 nan 8.230 nan 0.000 0.456 130 K N 1.656 122.028 120.400 -0.047 0.000 2.270 130 K HA 0.451 4.774 4.320 0.006 0.000 0.255 130 K C 0.388 176.972 176.600 -0.026 0.000 0.936 130 K CA -0.305 55.963 56.287 -0.032 0.000 0.809 130 K CB 1.860 34.346 32.500 -0.023 0.000 1.131 130 K HN 0.788 nan 8.250 nan 0.000 0.427 131 G N 0.916 109.706 108.800 -0.017 0.000 2.248 131 G HA2 -0.118 3.845 3.960 0.006 0.000 0.263 131 G HA3 -0.118 3.845 3.960 0.006 0.000 0.263 131 G C -0.282 174.613 174.900 -0.009 0.000 1.082 131 G CA 0.205 45.301 45.100 -0.006 0.000 0.863 131 G HN 0.775 nan 8.290 nan 0.000 0.495 132 A N -0.413 122.396 122.820 -0.018 0.000 2.422 132 A HA 0.939 5.263 4.320 0.006 0.000 0.302 132 A C -0.142 177.434 177.584 -0.014 0.000 1.041 132 A CA -0.640 51.383 52.037 -0.023 0.000 0.708 132 A CB 1.456 20.422 19.000 -0.057 0.000 1.257 132 A HN 0.571 nan 8.150 nan 0.000 0.414 133 R N 0.785 121.288 120.500 0.006 0.000 2.575 133 R HA 0.665 5.008 4.340 0.006 0.000 0.293 133 R C -0.376 175.935 176.300 0.019 0.000 0.983 133 R CA -0.344 55.768 56.100 0.019 0.000 0.887 133 R CB 2.342 32.674 30.300 0.054 0.000 1.184 133 R HN 0.967 nan 8.270 nan 0.000 0.445 134 A N 2.953 125.780 122.820 0.012 0.000 2.310 134 A HA 0.638 4.961 4.320 0.006 0.000 0.299 134 A C -1.144 176.475 177.584 0.060 0.000 1.147 134 A CA -0.374 51.675 52.037 0.020 0.000 0.818 134 A CB 0.679 19.682 19.000 0.004 0.000 1.096 134 A HN 0.531 nan 8.150 nan 0.000 0.495 135 L N 2.035 123.303 121.223 0.075 0.000 2.438 135 L HA 0.646 4.990 4.340 0.006 0.000 0.270 135 L C -1.543 175.437 176.870 0.183 0.000 0.972 135 L CA -0.356 54.555 54.840 0.119 0.000 0.831 135 L CB 1.620 43.733 42.059 0.090 0.000 1.273 135 L HN 0.786 nan 8.230 nan 0.000 0.405 136 W N 6.250 127.550 121.300 0.001 0.000 2.335 136 W HA 0.704 5.368 4.660 0.007 0.000 0.306 136 W C 0.110 176.629 176.519 -0.001 0.000 1.216 136 W CA 0.060 57.405 57.345 -0.000 0.000 1.237 136 W CB 0.935 30.401 29.460 0.010 0.000 1.243 136 W HN 0.852 nan 8.180 nan 0.000 0.493 137 G N 5.124 113.919 108.800 -0.008 0.000 2.356 137 G HA2 0.396 4.360 3.960 0.006 0.000 0.294 137 G HA3 0.396 4.360 3.960 0.006 0.000 0.294 137 G C -1.718 173.141 174.900 -0.067 0.000 1.423 137 G CA -1.290 43.717 45.100 -0.155 0.000 0.806 137 G HN 0.350 nan 8.290 nan 0.000 0.527 138 R N 0.278 120.736 120.500 -0.070 0.000 2.407 138 R HA 0.593 4.936 4.340 0.006 0.000 0.303 138 R C 1.278 177.606 176.300 0.047 0.000 0.981 138 R CA -0.081 56.015 56.100 -0.007 0.000 0.905 138 R CB 1.942 32.231 30.300 -0.018 0.000 1.099 138 R HN 0.676 nan 8.270 nan 0.000 0.459 139 A N 2.939 125.816 122.820 0.095 0.000 1.892 139 A HA -0.251 4.072 4.320 0.006 0.000 0.218 139 A C 1.596 179.287 177.584 0.179 0.000 1.188 139 A CA 1.747 53.924 52.037 0.234 0.000 0.631 139 A CB -0.278 18.864 19.000 0.238 0.000 0.822 139 A HN 0.805 nan 8.150 nan 0.000 0.447 140 E N -0.711 119.537 120.200 0.080 0.000 2.268 140 E HA -0.036 4.317 4.350 0.006 0.000 0.195 140 E C 1.772 178.375 176.600 0.005 0.000 0.995 140 E CA 1.052 57.469 56.400 0.029 0.000 0.836 140 E CB -0.152 29.565 29.700 0.028 0.000 0.763 140 E HN 0.434 nan 8.360 nan 0.000 0.491 141 V N 0.066 119.990 119.914 0.018 0.000 2.492 141 V HA -0.066 4.058 4.120 0.006 0.000 0.241 141 V C 2.010 178.123 176.094 0.031 0.000 1.041 141 V CA 0.706 63.010 62.300 0.006 0.000 1.057 141 V CB -0.275 31.538 31.823 -0.016 0.000 0.711 141 V HN 0.212 nan 8.190 nan 0.000 0.468 142 L N 0.805 122.069 121.223 0.069 0.000 2.127 142 L HA -0.134 4.209 4.340 0.006 0.000 0.211 142 L C 2.450 179.420 176.870 0.167 0.000 1.089 142 L CA 1.575 56.493 54.840 0.129 0.000 0.757 142 L CB -0.652 41.454 42.059 0.079 0.000 0.899 142 L HN 0.371 nan 8.230 nan 0.000 0.434 143 A N -0.603 122.178 122.820 -0.066 0.000 2.239 143 A HA -0.045 4.279 4.320 0.006 0.000 0.209 143 A C 2.062 179.550 177.584 -0.159 0.000 1.171 143 A CA 0.639 52.432 52.037 -0.407 0.000 0.768 143 A CB -0.368 18.100 19.000 -0.887 0.000 0.790 143 A HN 0.330 nan 8.150 nan 0.000 0.478 144 R N -0.084 120.393 120.500 -0.040 0.000 2.397 144 R HA 0.126 4.470 4.340 0.006 0.000 0.241 144 R C -0.575 175.741 176.300 0.026 0.000 0.914 144 R CA 0.017 56.107 56.100 -0.016 0.000 1.071 144 R CB 0.457 30.747 30.300 -0.017 0.000 1.116 144 R HN 0.584 nan 8.270 nan 0.000 0.524 145 E N 0.159 120.408 120.200 0.081 0.000 2.249 145 E HA 0.250 4.603 4.350 0.006 0.000 0.280 145 E C 0.350 177.001 176.600 0.084 0.000 1.016 145 E CA -0.279 56.182 56.400 0.101 0.000 0.830 145 E CB 1.572 31.386 29.700 0.191 0.000 1.081 145 E HN 0.047 nan 8.360 nan 0.000 0.395 146 A N 3.063 125.904 122.820 0.035 0.000 2.070 146 A HA -0.096 4.228 4.320 0.006 0.000 0.220 146 A C 1.974 179.544 177.584 -0.022 0.000 1.159 146 A CA 1.537 53.580 52.037 0.010 0.000 0.656 146 A CB -0.570 18.427 19.000 -0.006 0.000 0.800 146 A HN 0.762 nan 8.150 nan 0.000 0.453 147 G N -2.387 106.375 108.800 -0.063 0.000 2.534 147 G HA2 -0.070 3.894 3.960 0.006 0.000 0.217 147 G HA3 -0.070 3.894 3.960 0.006 0.000 0.217 147 G C 1.325 175.996 174.900 -0.382 0.000 1.128 147 G CA 0.985 45.948 45.100 -0.229 0.000 0.784 147 G HN 0.686 nan 8.290 nan 0.000 0.542 148 H N -1.236 117.931 119.070 0.162 0.000 2.735 148 H HA 0.206 4.765 4.556 0.005 0.000 0.250 148 H C 0.970 176.527 175.328 0.382 0.000 0.948 148 H CA -0.441 55.836 56.048 0.382 0.000 1.137 148 H CB 0.583 30.693 29.762 0.580 0.000 1.440 148 H HN 0.180 nan 8.280 nan 0.000 0.444 149 R N 2.484 123.143 120.500 0.264 0.000 2.484 149 R HA -0.058 4.286 4.340 0.006 0.000 0.293 149 R C -0.149 176.225 176.300 0.123 0.000 1.023 149 R CA 0.443 56.607 56.100 0.108 0.000 1.037 149 R CB 0.004 30.314 30.300 0.018 0.000 0.951 149 R HN 0.354 nan 8.270 nan 0.000 0.418 150 E N 1.567 121.858 120.200 0.151 0.000 2.440 150 E HA -0.292 4.062 4.350 0.006 0.000 0.246 150 E C -0.149 176.519 176.600 0.113 0.000 1.165 150 E CA 0.625 57.105 56.400 0.134 0.000 0.726 150 E CB -0.979 28.762 29.700 0.068 0.000 1.271 150 E HN 0.745 nan 8.360 nan 0.000 0.397 151 A N -0.597 122.313 122.820 0.150 0.000 2.431 151 A HA 0.269 4.593 4.320 0.006 0.000 0.239 151 A C -0.083 177.369 177.584 -0.221 0.000 1.230 151 A CA 0.027 52.018 52.037 -0.076 0.000 0.928 151 A CB 0.461 19.334 19.000 -0.212 0.000 1.006 151 A HN 0.244 nan 8.150 nan 0.000 0.520 152 Y N -1.734 118.648 120.300 0.137 0.000 2.409 152 Y HA 0.533 5.085 4.550 0.004 0.000 0.339 152 Y C 1.322 177.276 175.900 0.089 0.000 1.033 152 Y CA -0.211 57.959 58.100 0.116 0.000 1.094 152 Y CB 1.840 40.383 38.460 0.138 0.000 1.210 152 Y HN 0.055 nan 8.280 nan 0.000 0.456 153 A N 2.603 125.544 122.820 0.202 0.000 2.016 153 A HA 0.138 4.461 4.320 0.006 0.000 0.217 153 A C 0.752 178.413 177.584 0.130 0.000 1.162 153 A CA 0.925 53.040 52.037 0.129 0.000 0.662 153 A CB 0.078 19.126 19.000 0.079 0.000 0.812 153 A HN 0.555 nan 8.150 nan 0.000 0.450 154 R N -1.872 118.746 120.500 0.198 0.000 2.771 154 R HA 0.755 5.098 4.340 0.006 0.000 0.274 154 R C -1.199 175.210 176.300 0.181 0.000 0.987 154 R CA 0.067 56.271 56.100 0.173 0.000 0.908 154 R CB 1.586 32.024 30.300 0.230 0.000 1.213 154 R HN 0.280 nan 8.270 nan 0.000 0.468 155 A N 0.847 123.753 122.820 0.144 0.000 2.515 155 A HA 0.745 5.069 4.320 0.006 0.000 0.298 155 A C -0.869 176.783 177.584 0.112 0.000 1.059 155 A CA -0.683 51.384 52.037 0.050 0.000 0.698 155 A CB 1.772 20.763 19.000 -0.015 0.000 1.289 155 A HN 0.503 nan 8.150 nan 0.000 0.404 156 V N -2.121 117.825 119.914 0.054 0.000 3.007 156 V HA 1.034 5.158 4.120 0.006 0.000 0.311 156 V C -0.268 175.837 176.094 0.019 0.000 1.120 156 V CA -0.348 61.998 62.300 0.075 0.000 0.980 156 V CB 1.255 33.121 31.823 0.070 0.000 1.033 156 V HN 2.440 nan 8.190 nan 0.000 0.429 157 A N 2.959 125.804 122.820 0.041 0.000 2.547 157 A HA 0.910 5.234 4.320 0.006 0.000 0.297 157 A C -0.838 176.777 177.584 0.052 0.000 1.056 157 A CA -0.805 51.251 52.037 0.032 0.000 0.688 157 A CB 2.067 21.083 19.000 0.026 0.000 1.282 157 A HN 1.139 nan 8.150 nan 0.000 0.400 158 R N 1.533 122.068 120.500 0.058 0.000 2.621 158 R HA 0.601 4.944 4.340 0.006 0.000 0.292 158 R C 0.161 176.499 176.300 0.063 0.000 0.969 158 R CA 0.257 56.399 56.100 0.069 0.000 0.887 158 R CB 1.565 31.922 30.300 0.095 0.000 1.180 158 R HN 2.395 nan 8.270 nan 0.000 0.450 159 A N 2.712 125.563 122.820 0.052 0.000 2.610 159 A HA -0.146 4.177 4.320 0.006 0.000 0.299 159 A C -0.020 177.586 177.584 0.038 0.000 1.487 159 A CA 1.008 53.071 52.037 0.043 0.000 0.743 159 A CB -1.743 17.286 19.000 0.048 0.000 1.070 159 A HN 0.474 nan 8.150 nan 0.000 0.439 160 V N -1.717 118.218 119.914 0.035 0.000 2.854 160 V HA 0.686 4.810 4.120 0.006 0.000 0.236 160 V C 1.114 177.224 176.094 0.026 0.000 1.157 160 V CA 1.592 63.910 62.300 0.031 0.000 1.187 160 V CB 0.541 32.383 31.823 0.031 0.000 0.949 160 V HN 2.118 nan 8.190 nan 0.000 0.488 161 A N -0.576 122.259 122.820 0.025 0.000 2.586 161 A HA 0.726 5.050 4.320 0.006 0.000 0.291 161 A C -3.191 174.403 177.584 0.018 0.000 1.062 161 A CA -0.999 51.050 52.037 0.020 0.000 0.666 161 A CB 0.553 19.566 19.000 0.022 0.000 1.281 161 A HN 0.093 nan 8.150 nan 0.000 0.421 162 P HA 0.271 nan 4.420 nan 0.000 0.268 162 P C 1.018 178.323 177.300 0.008 0.000 1.208 162 P CA -0.233 62.872 63.100 0.008 0.000 0.777 162 P CB 0.376 32.078 31.700 0.003 0.000 0.875 163 L N 1.075 122.301 121.223 0.005 0.000 2.051 163 L HA -0.285 4.058 4.340 0.006 0.000 0.214 163 L C 2.368 179.237 176.870 -0.002 0.000 1.076 163 L CA 1.797 56.639 54.840 0.004 0.000 0.758 163 L CB -0.891 41.167 42.059 -0.002 0.000 0.890 163 L HN 0.475 nan 8.230 nan 0.000 0.433 164 c N -1.173 117.423 118.600 -0.006 0.000 2.413 164 c HA -0.119 4.455 4.570 0.006 0.000 0.277 164 c C 2.786 176.870 174.090 -0.011 0.000 1.265 164 c CA 0.572 56.893 56.329 -0.013 0.000 1.752 164 c CB -0.547 41.958 42.510 -0.009 0.000 1.998 164 c HN 0.370 nan 8.230 nan 0.000 0.489 165 V N 0.126 120.041 119.914 0.001 0.000 2.379 165 V HA -0.102 4.022 4.120 0.006 0.000 0.243 165 V C 2.276 178.379 176.094 0.016 0.000 1.035 165 V CA 1.479 63.785 62.300 0.009 0.000 1.035 165 V CB -0.700 31.131 31.823 0.014 0.000 0.673 165 V HN 0.440 nan 8.190 nan 0.000 0.457 166 L N 0.314 121.549 121.223 0.020 0.000 2.131 166 L HA -0.115 4.229 4.340 0.006 0.000 0.210 166 L C 2.448 179.339 176.870 0.034 0.000 1.092 166 L CA 1.958 56.818 54.840 0.032 0.000 0.759 166 L CB -0.665 41.413 42.059 0.031 0.000 0.903 166 L HN 0.273 nan 8.230 nan 0.000 0.435 167 S N -0.720 114.988 115.700 0.014 0.000 2.382 167 S HA -0.229 4.244 4.470 0.006 0.000 0.228 167 S C 1.866 176.463 174.600 -0.005 0.000 1.027 167 S CA 1.397 59.600 58.200 0.005 0.000 0.991 167 S CB -0.287 62.901 63.200 -0.019 0.000 0.823 167 S HN 0.616 nan 8.310 nan 0.000 0.469 168 E N 0.909 121.095 120.200 -0.023 0.000 2.204 168 E HA -0.066 4.287 4.350 0.006 0.000 0.194 168 E C 1.793 178.407 176.600 0.023 0.000 0.989 168 E CA 0.632 57.011 56.400 -0.036 0.000 0.824 168 E CB -0.072 29.605 29.700 -0.038 0.000 0.756 168 E HN 0.453 nan 8.360 nan 0.000 0.477 169 L N 0.182 121.440 121.223 0.058 0.000 2.131 169 L HA -0.101 4.242 4.340 0.006 0.000 0.206 169 L C 2.364 179.362 176.870 0.214 0.000 1.087 169 L CA 0.635 55.546 54.840 0.119 0.000 0.767 169 L CB -0.227 41.903 42.059 0.118 0.000 0.917 169 L HN 0.221 nan 8.230 nan 0.000 0.441 170 L N -0.841 120.485 121.223 0.172 0.000 2.145 170 L HA -0.080 4.263 4.340 0.006 0.000 0.201 170 L C 2.433 179.434 176.870 0.217 0.000 1.075 170 L CA 0.569 55.549 54.840 0.232 0.000 0.773 170 L CB -0.304 41.830 42.059 0.126 0.000 0.936 170 L HN 0.151 nan 8.230 nan 0.000 0.451 171 L N 0.103 121.389 121.223 0.105 0.000 2.079 171 L HA -0.169 4.175 4.340 0.006 0.000 0.210 171 L C -0.416 176.493 176.870 0.065 0.000 1.081 171 L CA 1.397 56.282 54.840 0.075 0.000 0.752 171 L CB -1.457 40.616 42.059 0.024 0.000 0.896 171 L HN 0.216 nan 8.230 nan 0.000 0.433 172 P HA -0.135 nan 4.420 nan 0.000 0.225 172 P C 1.139 178.368 177.300 -0.119 0.000 1.148 172 P CA 1.234 64.273 63.100 -0.101 0.000 0.779 172 P CB -0.002 31.561 31.700 -0.228 0.000 0.780 173 F N -1.359 118.658 119.950 0.111 0.000 2.615 173 F HA 0.079 4.612 4.527 0.009 0.000 0.297 173 F C 1.235 177.180 175.800 0.242 0.000 1.124 173 F CA 0.288 58.405 58.000 0.196 0.000 1.451 173 F CB -0.515 38.536 39.000 0.085 0.000 1.103 173 F HN -0.203 nan 8.300 nan 0.000 0.569 174 L N 1.769 123.170 121.223 0.297 0.000 2.305 174 L HA 0.185 4.529 4.340 0.006 0.000 0.281 174 L C 0.689 177.653 176.870 0.156 0.000 1.085 174 L CA -0.714 54.263 54.840 0.229 0.000 0.813 174 L CB 0.562 42.714 42.059 0.155 0.000 1.157 174 L HN 0.191 nan 8.230 nan 0.000 0.436 175 E N 2.655 122.939 120.200 0.139 0.000 2.436 175 E HA 0.096 4.449 4.350 0.006 0.000 0.262 175 E C -0.570 176.066 176.600 0.061 0.000 1.063 175 E CA -0.761 55.687 56.400 0.081 0.000 0.944 175 E CB 0.845 30.579 29.700 0.058 0.000 0.950 175 E HN 0.230 nan 8.360 nan 0.000 0.444 176 V N 2.656 122.595 119.914 0.041 0.000 2.599 176 V HA 0.231 4.355 4.120 0.006 0.000 0.300 176 V C 1.495 177.603 176.094 0.023 0.000 1.034 176 V CA 1.591 63.909 62.300 0.030 0.000 1.115 176 V CB 0.138 31.974 31.823 0.022 0.000 0.934 176 V HN 1.037 nan 8.190 nan 0.000 0.485 177 G N 3.548 112.359 108.800 0.018 0.000 2.217 177 G HA2 -0.152 3.811 3.960 0.006 0.000 0.246 177 G HA3 -0.152 3.811 3.960 0.006 0.000 0.246 177 G C 0.577 175.481 174.900 0.006 0.000 0.990 177 G CA 0.042 45.147 45.100 0.008 0.000 0.627 177 G HN 1.318 nan 8.290 nan 0.000 0.522 178 G N -0.245 108.570 108.800 0.024 0.000 2.621 178 G HA2 0.776 4.740 3.960 0.006 0.000 0.271 178 G HA3 0.776 4.740 3.960 0.006 0.000 0.271 178 G C 0.024 174.933 174.900 0.015 0.000 1.236 178 G CA 0.495 45.612 45.100 0.028 0.000 0.958 178 G HN 1.716 nan 8.290 nan 0.000 0.512 179 A N -1.528 121.297 122.820 0.008 0.000 2.520 179 A HA 0.832 5.155 4.320 0.006 0.000 0.298 179 A C -0.343 177.256 177.584 0.024 0.000 1.051 179 A CA 0.057 52.091 52.037 -0.005 0.000 0.690 179 A CB 1.466 20.428 19.000 -0.064 0.000 1.281 179 A HN 1.970 nan 8.150 nan 0.000 0.402 180 A N 0.686 123.534 122.820 0.046 0.000 2.355 180 A HA 0.775 5.099 4.320 0.006 0.000 0.324 180 A C -0.921 176.717 177.584 0.091 0.000 1.117 180 A CA -0.544 51.543 52.037 0.083 0.000 0.785 180 A CB 1.385 20.435 19.000 0.083 0.000 1.254 180 A HN 1.424 nan 8.150 nan 0.000 0.453 181 V N 1.445 121.445 119.914 0.143 0.000 2.378 181 V HA 0.604 4.728 4.120 0.006 0.000 0.288 181 V C 0.399 176.566 176.094 0.121 0.000 1.016 181 V CA -0.372 62.019 62.300 0.151 0.000 0.840 181 V CB 1.171 33.144 31.823 0.250 0.000 0.994 181 V HN 1.153 nan 8.190 nan 0.000 0.431 182 A N 6.888 129.763 122.820 0.092 0.000 2.252 182 A HA 0.731 5.054 4.320 0.006 0.000 0.309 182 A C -0.015 177.619 177.584 0.083 0.000 1.285 182 A CA -0.463 51.619 52.037 0.076 0.000 0.900 182 A CB 0.212 19.246 19.000 0.057 0.000 1.157 182 A HN 0.836 nan 8.150 nan 0.000 0.536 183 M N 3.501 123.151 119.600 0.082 0.000 2.146 183 M HA 0.276 4.759 4.480 0.006 0.000 0.352 183 M C -0.001 176.343 176.300 0.074 0.000 1.343 183 M CA 0.307 55.656 55.300 0.082 0.000 1.115 183 M CB 0.647 33.293 32.600 0.076 0.000 1.657 183 M HN 0.506 nan 8.290 nan 0.000 0.471 184 K N 1.461 121.914 120.400 0.088 0.000 2.433 184 K HA 0.707 5.030 4.320 0.006 0.000 0.252 184 K C 0.069 176.733 176.600 0.106 0.000 1.015 184 K CA -0.585 55.754 56.287 0.088 0.000 0.860 184 K CB 1.945 34.498 32.500 0.088 0.000 1.359 184 K HN 0.778 nan 8.250 nan 0.000 0.452 185 G N 0.391 109.251 108.800 0.098 0.000 2.630 185 G HA2 0.247 4.210 3.960 0.006 0.000 0.223 185 G HA3 0.247 4.210 3.960 0.006 0.000 0.223 185 G C -1.868 173.145 174.900 0.188 0.000 1.434 185 G CA -0.617 44.539 45.100 0.094 0.000 1.057 185 G HN 0.232 nan 8.290 nan 0.000 0.570 186 P HA 0.066 nan 4.420 nan 0.000 0.223 186 P C 0.528 177.948 177.300 0.201 0.000 1.151 186 P CA 0.740 63.938 63.100 0.164 0.000 0.787 186 P CB 0.308 32.050 31.700 0.070 0.000 0.788 187 R N 0.351 120.904 120.500 0.088 0.000 2.409 187 R HA 0.331 4.674 4.340 0.006 0.000 0.313 187 R C 0.032 176.287 176.300 -0.074 0.000 0.953 187 R CA -0.551 55.547 56.100 -0.002 0.000 0.849 187 R CB 0.507 30.809 30.300 0.003 0.000 1.171 187 R HN -0.136 nan 8.270 nan 0.000 0.458 188 V N 0.309 120.108 119.914 -0.191 0.000 3.398 188 V HA 0.321 4.445 4.120 0.006 0.000 0.298 188 V C 0.895 176.908 176.094 -0.136 0.000 1.496 188 V CA -0.158 62.031 62.300 -0.184 0.000 1.044 188 V CB 0.782 32.419 31.823 -0.309 0.000 0.880 188 V HN 0.489 nan 8.190 nan 0.000 0.443 189 E N 1.979 122.111 120.200 -0.114 0.000 2.058 189 E HA -0.226 4.127 4.350 0.006 0.000 0.194 189 E C 1.937 178.508 176.600 -0.050 0.000 0.997 189 E CA 2.124 58.479 56.400 -0.074 0.000 0.801 189 E CB -0.039 29.630 29.700 -0.051 0.000 0.746 189 E HN 0.819 nan 8.360 nan 0.000 0.450 190 E N 0.654 120.830 120.200 -0.040 0.000 2.106 190 E HA -0.133 4.221 4.350 0.006 0.000 0.192 190 E C 2.021 178.605 176.600 -0.026 0.000 0.984 190 E CA 0.675 57.059 56.400 -0.027 0.000 0.806 190 E CB -0.015 29.673 29.700 -0.019 0.000 0.750 190 E HN 0.339 nan 8.360 nan 0.000 0.458 191 E N 0.343 120.524 120.200 -0.032 0.000 2.208 191 E HA -0.092 4.261 4.350 0.006 0.000 0.193 191 E C 2.021 178.605 176.600 -0.027 0.000 0.988 191 E CA 0.465 56.850 56.400 -0.025 0.000 0.828 191 E CB 0.148 29.833 29.700 -0.024 0.000 0.763 191 E HN 0.249 nan 8.360 nan 0.000 0.478 192 L N 0.215 121.415 121.223 -0.038 0.000 2.209 192 L HA -0.003 4.341 4.340 0.006 0.000 0.207 192 L C 2.508 179.362 176.870 -0.026 0.000 1.094 192 L CA 0.464 55.283 54.840 -0.034 0.000 0.790 192 L CB -0.252 41.778 42.059 -0.048 0.000 0.932 192 L HN 0.097 nan 8.230 nan 0.000 0.447 193 A N 1.089 123.893 122.820 -0.025 0.000 1.892 193 A HA -0.143 4.181 4.320 0.006 0.000 0.218 193 A C -0.223 177.352 177.584 -0.015 0.000 1.188 193 A CA 1.955 53.980 52.037 -0.019 0.000 0.631 193 A CB -1.724 17.266 19.000 -0.017 0.000 0.822 193 A HN 0.359 nan 8.150 nan 0.000 0.447 194 P HA 0.184 nan 4.420 nan 0.000 0.266 194 P C 0.921 178.212 177.300 -0.015 0.000 1.381 194 P CA 0.010 63.103 63.100 -0.012 0.000 0.940 194 P CB 0.351 32.046 31.700 -0.009 0.000 1.435 195 L N 1.167 122.380 121.223 -0.017 0.000 2.095 195 L HA 0.194 4.537 4.340 0.006 0.000 0.204 195 L C -0.823 176.034 176.870 -0.022 0.000 1.080 195 L CA 1.727 56.555 54.840 -0.020 0.000 0.759 195 L CB -1.687 40.361 42.059 -0.019 0.000 0.914 195 L HN -0.068 nan 8.230 nan 0.000 0.439 196 P HA -0.107 nan 4.420 nan 0.000 0.216 196 P C -1.422 175.866 177.300 -0.020 0.000 1.153 196 P CA 1.789 64.879 63.100 -0.017 0.000 0.858 196 P CB -0.978 30.715 31.700 -0.012 0.000 0.789 197 P HA -0.065 nan 4.420 nan 0.000 0.221 197 P C 1.264 178.544 177.300 -0.032 0.000 1.150 197 P CA 1.473 64.561 63.100 -0.019 0.000 0.800 197 P CB -0.516 31.176 31.700 -0.013 0.000 0.787 198 A N -0.424 122.370 122.820 -0.044 0.000 1.929 198 A HA -0.085 4.239 4.320 0.006 0.000 0.216 198 A C 2.143 179.669 177.584 -0.096 0.000 1.176 198 A CA 1.021 53.013 52.037 -0.076 0.000 0.628 198 A CB -1.500 17.456 19.000 -0.072 0.000 0.816 198 A HN 0.084 nan 8.150 nan 0.000 0.444 199 L N -0.580 120.605 121.223 -0.064 0.000 2.042 199 L HA -0.236 4.108 4.340 0.006 0.000 0.210 199 L C 2.627 179.466 176.870 -0.052 0.000 1.076 199 L CA 1.963 56.769 54.840 -0.057 0.000 0.749 199 L CB -0.585 41.455 42.059 -0.032 0.000 0.893 199 L HN 0.552 nan 8.230 nan 0.000 0.432 200 E N 0.841 121.018 120.200 -0.037 0.000 2.110 200 E HA -0.213 4.140 4.350 0.006 0.000 0.193 200 E C 2.201 178.786 176.600 -0.025 0.000 0.988 200 E CA 1.223 57.609 56.400 -0.022 0.000 0.804 200 E CB -0.001 29.692 29.700 -0.012 0.000 0.745 200 E HN 0.278 nan 8.360 nan 0.000 0.458 201 R N -0.367 120.104 120.500 -0.049 0.000 2.241 201 R HA -0.008 4.335 4.340 0.006 0.000 0.224 201 R C 1.803 178.059 176.300 -0.073 0.000 1.101 201 R CA 1.033 57.108 56.100 -0.041 0.000 0.995 201 R CB -0.132 30.126 30.300 -0.071 0.000 0.870 201 R HN 0.278 nan 8.270 nan 0.000 0.463 202 L N -1.080 120.067 121.223 -0.128 0.000 2.585 202 L HA 0.247 4.590 4.340 0.006 0.000 0.226 202 L C 1.023 177.882 176.870 -0.018 0.000 1.113 202 L CA 0.257 55.024 54.840 -0.121 0.000 0.876 202 L CB 0.606 42.562 42.059 -0.172 0.000 1.072 202 L HN 0.408 nan 8.230 nan 0.000 0.468 203 G N 0.010 108.807 108.800 -0.005 0.000 2.141 203 G HA2 -0.194 3.770 3.960 0.006 0.000 0.242 203 G HA3 -0.194 3.770 3.960 0.006 0.000 0.242 203 G C 0.376 175.278 174.900 0.004 0.000 0.982 203 G CA -0.152 44.954 45.100 0.010 0.000 0.662 203 G HN 0.497 nan 8.290 nan 0.000 0.527 204 G N -0.661 108.134 108.800 -0.008 0.000 2.509 204 G HA2 0.957 4.920 3.960 0.006 0.000 0.328 204 G HA3 0.957 4.920 3.960 0.006 0.000 0.328 204 G C -0.290 174.607 174.900 -0.006 0.000 1.194 204 G CA -0.246 44.851 45.100 -0.004 0.000 0.967 204 G HN 1.217 nan 8.290 nan 0.000 0.488 205 R N -1.075 119.423 120.500 -0.002 0.000 2.739 205 R HA 0.603 4.946 4.340 0.006 0.000 0.271 205 R C -1.625 174.675 176.300 -0.001 0.000 1.010 205 R CA -0.967 55.130 56.100 -0.004 0.000 0.897 205 R CB 1.212 31.511 30.300 -0.002 0.000 1.236 205 R HN 0.486 nan 8.270 nan 0.000 0.466 206 L N 2.341 123.562 121.223 -0.002 0.000 2.360 206 L HA 0.517 4.860 4.340 0.006 0.000 0.276 206 L C 0.309 177.181 176.870 0.002 0.000 1.121 206 L CA 0.787 55.627 54.840 0.001 0.000 0.845 206 L CB 1.034 43.092 42.059 -0.002 0.000 1.143 206 L HN 0.892 nan 8.230 nan 0.000 0.452 207 G N 3.743 112.546 108.800 0.005 0.000 2.773 207 G HA2 0.187 4.150 3.960 0.006 0.000 0.186 207 G HA3 0.187 4.150 3.960 0.006 0.000 0.186 207 G C -0.531 174.376 174.900 0.011 0.000 1.411 207 G CA -0.493 44.610 45.100 0.004 0.000 1.054 207 G HN 0.687 nan 8.290 nan 0.000 0.579 208 E N -1.171 119.037 120.200 0.013 0.000 2.404 208 E HA 0.287 4.640 4.350 0.006 0.000 0.261 208 E C -0.913 175.709 176.600 0.037 0.000 1.074 208 E CA -0.282 56.132 56.400 0.023 0.000 0.917 208 E CB 0.886 30.599 29.700 0.022 0.000 0.965 208 E HN 0.006 nan 8.360 nan 0.000 0.433 209 V N 5.860 125.803 119.914 0.048 0.000 2.304 209 V HA 0.181 4.304 4.120 0.006 0.000 0.278 209 V C -0.483 175.677 176.094 0.109 0.000 1.018 209 V CA -0.682 61.664 62.300 0.077 0.000 0.814 209 V CB 0.882 32.740 31.823 0.057 0.000 1.021 209 V HN 0.533 nan 8.190 nan 0.000 0.440 210 L N 5.511 126.798 121.223 0.107 0.000 2.265 210 L HA 0.799 5.143 4.340 0.006 0.000 0.288 210 L C 0.522 177.427 176.870 0.059 0.000 1.058 210 L CA 0.065 54.952 54.840 0.077 0.000 0.809 210 L CB 1.028 43.121 42.059 0.056 0.000 1.179 210 L HN 0.656 nan 8.230 nan 0.000 0.429 211 A N 6.084 128.912 122.820 0.013 0.000 2.331 211 A HA 0.714 5.038 4.320 0.006 0.000 0.283 211 A C -0.841 176.658 177.584 -0.141 0.000 1.142 211 A CA -0.357 51.567 52.037 -0.189 0.000 0.812 211 A CB 0.283 19.210 19.000 -0.121 0.000 1.074 211 A HN 0.882 nan 8.150 nan 0.000 0.497 212 L N -0.517 120.591 121.223 -0.192 0.000 2.600 212 L HA 0.701 5.044 4.340 0.006 0.000 0.257 212 L C -0.789 176.014 176.870 -0.112 0.000 1.048 212 L CA -0.695 54.082 54.840 -0.105 0.000 0.869 212 L CB 1.321 43.347 42.059 -0.055 0.000 1.482 212 L HN 0.619 nan 8.230 nan 0.000 0.408 213 Q N 0.823 120.579 119.800 -0.072 0.000 2.337 213 Q HA 0.635 4.979 4.340 0.006 0.000 0.266 213 Q C -1.258 174.709 176.000 -0.055 0.000 1.023 213 Q CA -0.990 54.773 55.803 -0.067 0.000 0.829 213 Q CB 2.693 31.399 28.738 -0.053 0.000 1.306 213 Q HN 0.649 nan 8.270 nan 0.000 0.449 214 L N 4.637 125.825 121.223 -0.059 0.000 2.453 214 L HA 0.123 4.467 4.340 0.006 0.000 0.272 214 L C -1.819 175.018 176.870 -0.055 0.000 1.182 214 L CA -1.095 53.710 54.840 -0.058 0.000 0.858 214 L CB 0.618 42.635 42.059 -0.070 0.000 1.120 214 L HN 0.521 nan 8.230 nan 0.000 0.474 215 P HA -0.153 nan 4.420 nan 0.000 0.216 215 P C 1.173 178.438 177.300 -0.059 0.000 1.150 215 P CA 1.634 64.704 63.100 -0.051 0.000 0.843 215 P CB 0.177 31.848 31.700 -0.049 0.000 0.787 216 L N -1.869 119.311 121.223 -0.071 0.000 2.556 216 L HA 0.110 4.454 4.340 0.006 0.000 0.226 216 L C 2.088 178.919 176.870 -0.064 0.000 1.089 216 L CA 0.879 55.676 54.840 -0.070 0.000 0.864 216 L CB -0.476 41.532 42.059 -0.085 0.000 1.067 216 L HN -0.010 nan 8.230 nan 0.000 0.477 217 S N -1.187 114.472 115.700 -0.067 0.000 2.502 217 S HA 0.221 4.694 4.470 0.006 0.000 0.215 217 S C 1.670 176.238 174.600 -0.053 0.000 1.009 217 S CA 0.435 58.597 58.200 -0.063 0.000 0.908 217 S CB 0.504 63.660 63.200 -0.074 0.000 0.801 217 S HN 0.382 nan 8.310 nan 0.000 0.505 218 G N 1.255 110.024 108.800 -0.052 0.000 2.168 218 G HA2 -0.286 3.677 3.960 0.006 0.000 0.263 218 G HA3 -0.286 3.677 3.960 0.006 0.000 0.263 218 G C -0.201 174.670 174.900 -0.048 0.000 0.977 218 G CA 0.391 45.464 45.100 -0.046 0.000 0.659 218 G HN 0.644 nan 8.290 nan 0.000 0.533 219 E N 0.434 120.602 120.200 -0.054 0.000 2.415 219 E HA 0.462 4.815 4.350 0.006 0.000 0.262 219 E C 0.925 177.491 176.600 -0.057 0.000 1.038 219 E CA 0.190 56.560 56.400 -0.051 0.000 0.921 219 E CB 0.628 30.293 29.700 -0.057 0.000 0.950 219 E HN 0.675 nan 8.360 nan 0.000 0.438 220 A N 3.836 126.626 122.820 -0.050 0.000 2.388 220 A HA 0.354 4.678 4.320 0.006 0.000 0.257 220 A C -0.137 177.395 177.584 -0.086 0.000 1.095 220 A CA -0.270 51.721 52.037 -0.078 0.000 0.791 220 A CB 0.489 19.461 19.000 -0.047 0.000 1.029 220 A HN 0.429 nan 8.150 nan 0.000 0.489 221 R N 0.480 120.877 120.500 -0.172 0.000 2.808 221 R HA 0.551 4.894 4.340 0.006 0.000 0.272 221 R C -1.613 174.496 176.300 -0.318 0.000 0.995 221 R CA -0.669 55.354 56.100 -0.129 0.000 0.917 221 R CB 1.697 31.954 30.300 -0.071 0.000 1.217 221 R HN 0.922 nan 8.270 nan 0.000 0.471 222 H N 0.253 119.331 119.070 0.014 0.000 2.679 222 H HA 0.471 5.030 4.556 0.006 0.000 0.360 222 H C -0.626 174.721 175.328 0.032 0.000 1.105 222 H CA -0.529 55.532 56.048 0.021 0.000 1.196 222 H CB 1.910 31.683 29.762 0.017 0.000 1.636 222 H HN 0.142 nan 8.280 nan 0.000 0.531 223 L N 3.290 124.598 121.223 0.142 0.000 2.272 223 L HA 0.439 4.783 4.340 0.006 0.000 0.289 223 L C -0.576 176.364 176.870 0.117 0.000 1.032 223 L CA -1.004 53.910 54.840 0.122 0.000 0.810 223 L CB 1.197 43.323 42.059 0.112 0.000 1.205 223 L HN 0.318 nan 8.230 nan 0.000 0.422 224 V N 4.753 124.727 119.914 0.099 0.000 2.350 224 V HA 0.257 4.381 4.120 0.006 0.000 0.276 224 V C 0.265 176.397 176.094 0.063 0.000 1.028 224 V CA -0.587 61.756 62.300 0.071 0.000 0.860 224 V CB 1.801 33.655 31.823 0.051 0.000 0.990 224 V HN 0.413 nan 8.190 nan 0.000 0.453 225 V N 7.091 127.035 119.914 0.049 0.000 2.432 225 V HA 0.400 4.523 4.120 0.006 0.000 0.275 225 V C 0.006 176.116 176.094 0.026 0.000 1.043 225 V CA -0.368 61.954 62.300 0.037 0.000 0.925 225 V CB 1.374 33.208 31.823 0.019 0.000 0.985 225 V HN 0.630 nan 8.190 nan 0.000 0.466 226 L N 5.115 126.355 121.223 0.028 0.000 2.287 226 L HA 0.577 4.921 4.340 0.006 0.000 0.287 226 L C 0.100 176.980 176.870 0.018 0.000 1.022 226 L CA -0.390 54.463 54.840 0.022 0.000 0.814 226 L CB 1.345 43.421 42.059 0.028 0.000 1.217 226 L HN 0.586 nan 8.230 nan 0.000 0.420 227 E N 2.252 122.458 120.200 0.010 0.000 2.231 227 E HA 0.266 4.620 4.350 0.006 0.000 0.277 227 E C -0.752 175.856 176.600 0.013 0.000 0.999 227 E CA -0.930 55.474 56.400 0.006 0.000 0.827 227 E CB 2.099 31.799 29.700 -0.001 0.000 1.101 227 E HN 0.195 nan 8.360 nan 0.000 0.393 228 K N 1.489 121.901 120.400 0.020 0.000 2.267 228 K HA 0.107 4.431 4.320 0.006 0.000 0.282 228 K C 0.375 176.986 176.600 0.018 0.000 1.078 228 K CA -0.004 56.298 56.287 0.026 0.000 0.903 228 K CB 0.450 32.976 32.500 0.044 0.000 1.111 228 K HN 0.546 nan 8.250 nan 0.000 0.475 229 T N 0.446 115.009 114.554 0.014 0.000 2.990 229 T HA 0.485 4.839 4.350 0.006 0.000 0.250 229 T C 0.437 175.144 174.700 0.013 0.000 1.041 229 T CA 0.101 62.207 62.100 0.011 0.000 1.010 229 T CB 0.380 69.251 68.868 0.006 0.000 1.003 229 T HN 0.387 nan 8.240 nan 0.000 0.499 230 A N 1.234 124.064 122.820 0.016 0.000 2.609 230 A HA 0.768 5.091 4.320 0.006 0.000 0.291 230 A C -3.233 174.366 177.584 0.024 0.000 1.096 230 A CA -1.864 50.184 52.037 0.018 0.000 0.684 230 A CB 0.695 19.705 19.000 0.016 0.000 1.282 230 A HN 0.050 nan 8.150 nan 0.000 0.412 231 P HA 0.243 nan 4.420 nan 0.000 0.269 231 P C -0.258 177.065 177.300 0.038 0.000 1.209 231 P CA 0.423 63.540 63.100 0.029 0.000 0.776 231 P CB 0.418 32.132 31.700 0.023 0.000 0.876 232 T N 5.037 119.617 114.554 0.043 0.000 2.814 232 T HA 0.227 4.581 4.350 0.006 0.000 0.297 232 T C -2.054 172.695 174.700 0.081 0.000 0.956 232 T CA -0.877 61.265 62.100 0.070 0.000 1.123 232 T CB -0.348 68.558 68.868 0.064 0.000 0.902 232 T HN 0.289 nan 8.240 nan 0.000 0.528 233 P HA 0.098 nan 4.420 nan 0.000 0.267 233 P C -1.628 175.686 177.300 0.024 0.000 1.200 233 P CA -1.313 61.834 63.100 0.079 0.000 0.772 233 P CB 0.122 31.894 31.700 0.120 0.000 0.855 234 P HA -0.152 nan 4.420 nan 0.000 0.225 234 P C 0.913 178.124 177.300 -0.148 0.000 1.148 234 P CA 1.179 64.239 63.100 -0.066 0.000 0.779 234 P CB -0.293 31.372 31.700 -0.059 0.000 0.780 235 A N -1.808 120.840 122.820 -0.286 0.000 2.121 235 A HA -0.084 4.239 4.320 0.006 0.000 0.218 235 A C 0.513 177.723 177.584 -0.623 0.000 1.154 235 A CA 0.953 52.671 52.037 -0.532 0.000 0.679 235 A CB -0.905 17.624 19.000 -0.786 0.000 0.795 235 A HN 0.150 nan 8.150 nan 0.000 0.458 236 Y N -0.823 119.462 120.300 -0.025 0.000 2.509 236 Y HA 0.503 5.051 4.550 -0.003 0.000 0.341 236 Y C -2.314 173.550 175.900 -0.060 0.000 1.038 236 Y CA -3.300 54.781 58.100 -0.032 0.000 1.089 236 Y CB 1.105 39.550 38.460 -0.025 0.000 1.241 236 Y HN -0.036 nan 8.280 nan 0.000 0.468 237 P HA 0.266 nan 4.420 nan 0.000 0.276 237 P C -0.550 176.804 177.300 0.089 0.000 1.244 237 P CA -0.442 62.743 63.100 0.141 0.000 0.801 237 P CB 1.293 33.021 31.700 0.047 0.000 1.006 238 R N 0.569 121.148 120.500 0.132 0.000 2.747 238 R HA 0.265 4.608 4.340 0.006 0.000 0.278 238 R C 1.070 177.395 176.300 0.042 0.000 1.153 238 R CA -0.507 55.631 56.100 0.063 0.000 1.206 238 R CB 0.232 30.591 30.300 0.099 0.000 1.161 238 R HN 0.463 nan 8.270 nan 0.000 0.589 239 R N 1.024 121.541 120.500 0.028 0.000 2.738 239 R HA 0.096 4.440 4.340 0.006 0.000 0.268 239 R C -2.151 174.163 176.300 0.024 0.000 1.062 239 R CA -1.527 54.584 56.100 0.018 0.000 1.158 239 R CB -0.320 29.988 30.300 0.012 0.000 1.046 239 R HN 0.343 nan 8.270 nan 0.000 0.493 240 P HA -0.105 nan 4.420 nan 0.000 0.260 240 P C 0.621 177.928 177.300 0.013 0.000 1.172 240 P CA 1.308 64.416 63.100 0.014 0.000 0.760 240 P CB 0.340 32.042 31.700 0.003 0.000 0.773 241 G N 1.711 110.519 108.800 0.013 0.000 2.268 241 G HA2 -0.312 3.651 3.960 0.006 0.000 0.240 241 G HA3 -0.312 3.651 3.960 0.006 0.000 0.240 241 G C 0.980 175.877 174.900 -0.006 0.000 1.010 241 G CA 0.223 45.324 45.100 0.000 0.000 0.618 241 G HN 0.403 nan 8.290 nan 0.000 0.516 242 V N 1.789 121.717 119.914 0.022 0.000 2.488 242 V HA -0.029 4.094 4.120 0.006 0.000 0.246 242 V C 0.589 176.720 176.094 0.061 0.000 1.046 242 V CA 2.488 64.818 62.300 0.050 0.000 1.053 242 V CB -0.846 31.039 31.823 0.102 0.000 0.679 242 V HN 0.361 nan 8.190 nan 0.000 0.458 243 P HA -0.188 nan 4.420 nan 0.000 0.216 243 P C 1.659 178.976 177.300 0.028 0.000 1.150 243 P CA 1.522 64.660 63.100 0.062 0.000 0.837 243 P CB 0.097 31.833 31.700 0.059 0.000 0.786 244 E N 0.481 120.684 120.200 0.005 0.000 2.051 244 E HA -0.233 4.120 4.350 0.006 0.000 0.192 244 E C 2.109 178.674 176.600 -0.058 0.000 0.991 244 E CA 1.102 57.492 56.400 -0.017 0.000 0.799 244 E CB -0.154 29.537 29.700 -0.016 0.000 0.748 244 E HN 0.156 nan 8.360 nan 0.000 0.449 245 R N -1.146 119.277 120.500 -0.128 0.000 2.240 245 R HA 0.008 4.351 4.340 0.006 0.000 0.203 245 R C 0.255 176.302 176.300 -0.422 0.000 1.011 245 R CA 0.803 56.733 56.100 -0.283 0.000 1.007 245 R CB 0.128 30.207 30.300 -0.367 0.000 0.911 245 R HN 0.161 nan 8.270 nan 0.000 0.468 246 H N 1.152 120.235 119.070 0.022 0.000 2.511 246 H HA 0.391 4.951 4.556 0.007 0.000 0.228 246 H C -2.509 172.836 175.328 0.028 0.000 1.424 246 H CA -2.657 53.406 56.048 0.024 0.000 1.321 246 H CB 0.905 30.685 29.762 0.029 0.000 1.720 246 H HN 0.175 nan 8.280 nan 0.000 0.512 247 P HA 0.028 nan 4.420 nan 0.000 0.270 247 P C 1.337 178.671 177.300 0.056 0.000 1.223 247 P CA -0.272 62.864 63.100 0.059 0.000 0.785 247 P CB 1.445 33.163 31.700 0.029 0.000 0.923 248 L N 0.143 121.379 121.223 0.023 0.000 2.465 248 L HA -0.009 4.334 4.340 0.006 0.000 0.224 248 L C 0.990 177.859 176.870 -0.003 0.000 1.145 248 L CA 0.745 55.586 54.840 0.001 0.000 0.834 248 L CB -0.494 41.523 42.059 -0.069 0.000 0.944 248 L HN 0.568 nan 8.230 nan 0.000 0.451 249 c N 0.000 118.600 118.600 0.001 0.000 2.653 249 c HA 0.000 4.573 4.570 0.006 0.000 0.325 249 c CA 0.000 56.329 56.329 0.000 0.000 1.963 249 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568