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 3g88_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 0.000 176.128 176.300 -0.287 0.000 1.140 1 M CA 0.000 55.033 55.300 -0.444 0.000 0.988 1 M CB 0.000 32.057 32.600 -0.905 0.000 1.302 5 K N 1.887 122.079 120.400 -0.347 0.000 2.207 5 K HA 0.649 4.968 4.320 -0.002 0.000 0.255 5 K C -0.901 175.452 176.600 -0.411 0.000 0.941 5 K CA -1.044 55.052 56.287 -0.318 0.000 0.825 5 K CB 1.846 34.280 32.500 -0.110 0.000 1.119 5 K HN 0.546 nan 8.250 nan 0.000 0.430 6 H N 1.302 120.410 119.070 0.064 0.000 2.572 6 H HA 0.188 4.742 4.556 -0.003 0.000 0.359 6 H C -1.778 173.596 175.328 0.077 0.000 1.134 6 H CA -2.096 53.993 56.048 0.067 0.000 1.187 6 H CB 1.506 31.313 29.762 0.076 0.000 1.597 6 H HN 0.459 nan 8.280 nan 0.000 0.524 7 P HA 0.023 nan 4.420 nan 0.000 0.217 7 P C 1.083 178.462 177.300 0.131 0.000 1.151 7 P CA 0.932 64.108 63.100 0.126 0.000 0.828 7 P CB 0.418 32.173 31.700 0.093 0.000 0.788 8 G N -1.483 107.405 108.800 0.145 0.000 3.993 8 G HA2 0.529 4.488 3.960 -0.002 0.000 0.294 8 G HA3 0.529 4.488 3.960 -0.002 0.000 0.294 8 G C 0.240 175.234 174.900 0.157 0.000 1.043 8 G CA 0.266 45.438 45.100 0.120 0.000 0.839 8 G HN 0.541 nan 8.290 nan 0.000 0.516 9 G N -0.355 108.593 108.800 0.245 0.000 2.500 9 G HA2 0.385 4.344 3.960 -0.002 0.000 0.299 9 G HA3 0.385 4.344 3.960 -0.002 0.000 0.299 9 G C -1.075 174.077 174.900 0.421 0.000 1.242 9 G CA -1.002 44.300 45.100 0.337 0.000 0.859 9 G HN 0.219 nan 8.290 nan 0.000 0.481 10 L N 1.953 123.355 121.223 0.298 0.000 2.453 10 L HA 0.336 4.674 4.340 -0.002 0.000 0.272 10 L C 1.630 178.614 176.870 0.189 0.000 1.182 10 L CA -0.225 54.652 54.840 0.061 0.000 0.858 10 L CB 1.012 43.080 42.059 0.015 0.000 1.120 10 L HN 0.754 nan 8.230 nan 0.000 0.474 11 S N 1.386 117.140 115.700 0.090 0.000 2.606 11 S HA -0.026 4.443 4.470 -0.002 0.000 0.257 11 S C 1.013 175.686 174.600 0.122 0.000 1.327 11 S CA -0.144 58.105 58.200 0.083 0.000 0.984 11 S CB 0.824 64.012 63.200 -0.021 0.000 0.941 11 S HN 0.781 nan 8.310 nan 0.000 0.576 12 E N 0.564 120.805 120.200 0.068 0.000 2.085 12 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 12 E C 2.298 178.967 176.600 0.115 0.000 0.994 12 E CA 1.174 57.666 56.400 0.153 0.000 0.801 12 E CB -0.139 29.652 29.700 0.152 0.000 0.743 12 E HN 0.733 nan 8.360 nan 0.000 0.453 13 R N -0.320 120.209 120.500 0.048 0.000 2.075 13 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 13 R C 2.388 178.590 176.300 -0.163 0.000 1.126 13 R CA 1.512 57.550 56.100 -0.103 0.000 0.963 13 R CB -0.527 29.727 30.300 -0.077 0.000 0.858 13 R HN 0.256 nan 8.270 nan 0.000 0.435 14 G N 0.575 109.311 108.800 -0.106 0.000 2.440 14 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.218 14 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.218 14 G C 1.393 176.241 174.900 -0.087 0.000 1.154 14 G CA 0.704 45.723 45.100 -0.134 0.000 0.767 14 G HN 0.320 nan 8.290 nan 0.000 0.552 15 R N 0.579 121.066 120.500 -0.022 0.000 2.083 15 R HA -0.000 4.338 4.340 -0.002 0.000 0.237 15 R C 3.056 179.340 176.300 -0.026 0.000 1.137 15 R CA 1.284 57.392 56.100 0.013 0.000 0.951 15 R CB -0.477 29.866 30.300 0.071 0.000 0.851 15 R HN 0.343 nan 8.270 nan 0.000 0.434 16 A N 1.304 124.086 122.820 -0.064 0.000 1.883 16 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 16 A C 2.222 179.692 177.584 -0.190 0.000 1.186 16 A CA 1.287 53.244 52.037 -0.134 0.000 0.624 16 A CB -0.634 18.159 19.000 -0.345 0.000 0.822 16 A HN 0.190 nan 8.150 nan 0.000 0.444 17 L N -1.211 119.873 121.223 -0.231 0.000 2.042 17 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 17 L C 2.572 179.366 176.870 -0.127 0.000 1.076 17 L CA 1.259 55.983 54.840 -0.192 0.000 0.749 17 L CB -0.520 41.425 42.059 -0.190 0.000 0.893 17 L HN 0.469 nan 8.230 nan 0.000 0.432 18 L N -0.295 120.868 121.223 -0.101 0.000 2.017 18 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 18 L C 2.302 179.120 176.870 -0.087 0.000 1.073 18 L CA 1.728 56.514 54.840 -0.091 0.000 0.745 18 L CB -0.437 41.580 42.059 -0.070 0.000 0.894 18 L HN 0.100 nan 8.230 nan 0.000 0.432 19 L N -0.898 120.291 121.223 -0.058 0.000 2.046 19 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 19 L C 2.545 179.395 176.870 -0.034 0.000 1.077 19 L CA 1.534 56.355 54.840 -0.032 0.000 0.747 19 L CB -0.551 41.506 42.059 -0.004 0.000 0.896 19 L HN 0.392 nan 8.230 nan 0.000 0.432 20 E N 0.011 120.181 120.200 -0.051 0.000 2.072 20 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 20 E C 2.173 178.745 176.600 -0.047 0.000 0.985 20 E CA 1.009 57.382 56.400 -0.046 0.000 0.801 20 E CB -0.161 29.495 29.700 -0.073 0.000 0.750 20 E HN 0.493 nan 8.360 nan 0.000 0.452 21 G N 0.245 109.007 108.800 -0.064 0.000 2.418 21 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.217 21 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.217 21 G C 1.520 176.392 174.900 -0.047 0.000 1.158 21 G CA 0.797 45.861 45.100 -0.060 0.000 0.771 21 G HN 0.415 nan 8.290 nan 0.000 0.545 22 G N 0.855 109.624 108.800 -0.052 0.000 2.446 22 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 22 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 22 G C 1.876 176.769 174.900 -0.012 0.000 1.168 22 G CA 1.373 46.451 45.100 -0.036 0.000 0.771 22 G HN 0.371 nan 8.290 nan 0.000 0.551 23 K N 0.987 121.382 120.400 -0.009 0.000 2.063 23 K HA 0.078 4.397 4.320 -0.002 0.000 0.208 23 K C 2.776 179.376 176.600 -0.001 0.000 1.048 23 K CA 1.247 57.535 56.287 0.001 0.000 0.928 23 K CB -0.780 31.721 32.500 0.002 0.000 0.713 23 K HN 0.251 nan 8.250 nan 0.000 0.442 24 A N 0.227 123.042 122.820 -0.009 0.000 2.019 24 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 24 A C 1.874 179.456 177.584 -0.004 0.000 1.164 24 A CA 1.268 53.300 52.037 -0.009 0.000 0.644 24 A CB -0.514 18.475 19.000 -0.019 0.000 0.805 24 A HN 0.244 nan 8.150 nan 0.000 0.449 25 L N -1.577 119.644 121.223 -0.002 0.000 2.591 25 L HA 0.222 4.561 4.340 -0.002 0.000 0.228 25 L C 1.548 178.429 176.870 0.019 0.000 1.133 25 L CA 0.504 55.348 54.840 0.007 0.000 0.880 25 L CB -0.093 41.968 42.059 0.004 0.000 1.033 25 L HN 0.567 nan 8.230 nan 0.000 0.450 26 G N 0.634 109.445 108.800 0.017 0.000 2.132 26 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.234 26 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.234 26 G C -0.093 174.826 174.900 0.032 0.000 0.989 26 G CA -0.272 44.843 45.100 0.025 0.000 0.676 26 G HN 0.209 nan 8.290 nan 0.000 0.522 27 L N 0.239 121.480 121.223 0.030 0.000 2.346 27 L HA 0.626 4.965 4.340 -0.002 0.000 0.274 27 L C -0.527 176.369 176.870 0.043 0.000 1.007 27 L CA -1.123 53.743 54.840 0.043 0.000 0.818 27 L CB 1.860 43.945 42.059 0.043 0.000 1.284 27 L HN 0.097 nan 8.230 nan 0.000 0.424 28 D N 2.600 123.035 120.400 0.057 0.000 2.443 28 D HA 0.270 4.909 4.640 -0.002 0.000 0.221 28 D C 0.352 176.700 176.300 0.080 0.000 1.097 28 D CA -0.140 53.889 54.000 0.048 0.000 0.865 28 D CB 1.043 41.862 40.800 0.032 0.000 1.034 28 D HN 0.412 nan 8.370 nan 0.000 0.511 29 L N 3.347 124.615 121.223 0.075 0.000 2.592 29 L HA 0.131 4.470 4.340 -0.002 0.000 0.227 29 L C 2.100 179.023 176.870 0.088 0.000 1.127 29 L CA -0.087 54.835 54.840 0.135 0.000 0.884 29 L CB 0.027 42.127 42.059 0.068 0.000 1.065 29 L HN 0.304 nan 8.230 nan 0.000 0.457 30 K N 0.940 121.354 120.400 0.023 0.000 2.044 30 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 30 K C -0.488 176.075 176.600 -0.063 0.000 1.049 30 K CA 1.499 57.782 56.287 -0.005 0.000 0.927 30 K CB -0.999 31.495 32.500 -0.011 0.000 0.713 30 K HN 0.270 nan 8.250 nan 0.000 0.443 31 P HA -0.109 nan 4.420 nan 0.000 0.230 31 P C 0.324 177.373 177.300 -0.419 0.000 1.158 31 P CA 1.167 64.058 63.100 -0.348 0.000 0.769 31 P CB 0.151 31.529 31.700 -0.537 0.000 0.807 32 H N -2.674 116.437 119.070 0.069 0.000 2.893 32 H HA 0.206 4.761 4.556 -0.002 0.000 0.270 32 H C 1.552 176.983 175.328 0.170 0.000 1.095 32 H CA -0.421 55.678 56.048 0.086 0.000 1.186 32 H CB -0.016 29.842 29.762 0.160 0.000 1.562 32 H HN 0.023 nan 8.280 nan 0.000 0.536 33 L N 1.716 123.062 121.223 0.205 0.000 2.042 33 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 33 L C 1.973 178.938 176.870 0.158 0.000 1.076 33 L CA 1.834 56.788 54.840 0.190 0.000 0.749 33 L CB -0.124 41.994 42.059 0.099 0.000 0.893 33 L HN 0.036 nan 8.230 nan 0.000 0.432 34 E N -0.266 119.986 120.200 0.087 0.000 2.152 34 E HA -0.087 4.261 4.350 -0.002 0.000 0.192 34 E C 2.222 178.845 176.600 0.038 0.000 0.983 34 E CA 1.159 57.593 56.400 0.055 0.000 0.818 34 E CB -0.538 29.173 29.700 0.018 0.000 0.758 34 E HN 0.597 nan 8.360 nan 0.000 0.467 35 A N 0.538 123.355 122.820 -0.006 0.000 1.898 35 A HA -0.118 4.200 4.320 -0.002 0.000 0.216 35 A C 2.008 179.479 177.584 -0.188 0.000 1.181 35 A CA 0.949 52.909 52.037 -0.128 0.000 0.620 35 A CB -0.742 18.121 19.000 -0.228 0.000 0.819 35 A HN 0.141 nan 8.150 nan 0.000 0.442 36 F N 0.057 119.952 119.950 -0.091 0.000 2.186 36 F HA -0.109 4.417 4.527 -0.002 0.000 0.299 36 F C 2.937 178.782 175.800 0.075 0.000 1.090 36 F CA 1.407 59.283 58.000 -0.206 0.000 1.307 36 F CB -0.522 38.286 39.000 -0.319 0.000 1.019 36 F HN 0.246 nan 8.300 nan 0.000 0.489 37 S N -0.245 115.626 115.700 0.285 0.000 2.356 37 S HA -0.251 4.217 4.470 -0.002 0.000 0.223 37 S C 2.306 177.084 174.600 0.297 0.000 1.032 37 S CA 1.475 59.855 58.200 0.300 0.000 1.005 37 S CB -0.193 63.120 63.200 0.189 0.000 0.867 37 S HN 0.230 nan 8.310 nan 0.000 0.449 38 R N 0.539 121.138 120.500 0.164 0.000 2.092 38 R HA 0.070 4.409 4.340 -0.002 0.000 0.231 38 R C 2.136 178.516 176.300 0.133 0.000 1.119 38 R CA 1.250 57.416 56.100 0.109 0.000 0.970 38 R CB -0.868 29.448 30.300 0.026 0.000 0.864 38 R HN 0.457 nan 8.270 nan 0.000 0.440 39 L N -0.264 121.051 121.223 0.153 0.000 2.056 39 L HA -0.123 4.215 4.340 -0.002 0.000 0.207 39 L C 1.911 179.049 176.870 0.446 0.000 1.078 39 L CA 1.779 56.752 54.840 0.221 0.000 0.749 39 L CB -0.914 41.226 42.059 0.135 0.000 0.901 39 L HN 0.326 nan 8.230 nan 0.000 0.433 40 Y N 0.335 120.916 120.300 0.468 0.000 2.145 40 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 40 Y C 2.370 178.422 175.900 0.253 0.000 1.145 40 Y CA 1.852 60.200 58.100 0.413 0.000 1.148 40 Y CB -0.734 37.964 38.460 0.396 0.000 0.981 40 Y HN 0.223 nan 8.280 nan 0.000 0.507 41 A N 0.541 123.397 122.820 0.060 0.000 1.908 41 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 41 A C 2.333 179.898 177.584 -0.031 0.000 1.181 41 A CA 1.938 53.937 52.037 -0.063 0.000 0.627 41 A CB -1.202 17.838 19.000 0.066 0.000 0.818 41 A HN 0.585 nan 8.150 nan 0.000 0.445 42 L N -0.879 120.386 121.223 0.070 0.000 2.046 42 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 42 L C 2.557 179.611 176.870 0.307 0.000 1.077 42 L CA 1.035 55.953 54.840 0.130 0.000 0.747 42 L CB -0.480 41.606 42.059 0.045 0.000 0.896 42 L HN 0.375 nan 8.230 nan 0.000 0.432 43 L N -0.960 120.442 121.223 0.297 0.000 2.046 43 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 43 L C 2.852 179.708 176.870 -0.022 0.000 1.077 43 L CA 1.007 55.954 54.840 0.178 0.000 0.747 43 L CB -0.481 41.674 42.059 0.159 0.000 0.896 43 L HN 0.332 nan 8.230 nan 0.000 0.432 44 Q N -0.222 119.489 119.800 -0.148 0.000 2.046 44 Q HA -0.255 4.084 4.340 -0.002 0.000 0.200 44 Q C 2.050 178.013 176.000 -0.062 0.000 0.975 44 Q CA 1.517 57.218 55.803 -0.170 0.000 0.836 44 Q CB -0.301 28.247 28.738 -0.316 0.000 0.896 44 Q HN 0.543 nan 8.270 nan 0.000 0.428 45 E N 0.526 120.716 120.200 -0.017 0.000 2.130 45 E HA -0.113 4.235 4.350 -0.002 0.000 0.196 45 E C 0.458 177.085 176.600 0.044 0.000 0.998 45 E CA 0.678 57.090 56.400 0.020 0.000 0.806 45 E CB 0.091 29.813 29.700 0.037 0.000 0.738 45 E HN 0.273 nan 8.360 nan 0.000 0.459 58 E N 0.848 121.049 120.200 0.002 0.000 2.070 58 E HA -0.177 4.171 4.350 -0.002 0.000 0.197 58 E C 1.996 178.622 176.600 0.044 0.000 1.004 58 E CA 1.870 58.289 56.400 0.031 0.000 0.805 58 E CB -0.051 29.692 29.700 0.071 0.000 0.744 58 E HN 0.575 nan 8.360 nan 0.000 0.451 59 E N 0.169 120.392 120.200 0.037 0.000 2.058 59 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 59 E C 2.076 178.574 176.600 -0.170 0.000 0.997 59 E CA 1.491 57.839 56.400 -0.087 0.000 0.801 59 E CB -0.084 29.509 29.700 -0.178 0.000 0.746 59 E HN 0.323 nan 8.360 nan 0.000 0.450 60 E N -0.162 119.957 120.200 -0.136 0.000 2.110 60 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 60 E C 2.075 178.564 176.600 -0.186 0.000 0.988 60 E CA 1.188 57.493 56.400 -0.158 0.000 0.804 60 E CB 0.127 29.750 29.700 -0.129 0.000 0.745 60 E HN 0.145 nan 8.360 nan 0.000 0.458 61 V N 0.508 120.323 119.914 -0.165 0.000 2.287 61 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 61 V C 2.420 178.342 176.094 -0.288 0.000 1.053 61 V CA 1.660 63.825 62.300 -0.225 0.000 1.027 61 V CB -0.367 31.374 31.823 -0.136 0.000 0.646 61 V HN 0.241 nan 8.190 nan 0.000 0.447 62 V N -0.437 119.364 119.914 -0.188 0.000 2.343 62 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 62 V C 2.414 178.147 176.094 -0.601 0.000 1.051 62 V CA 1.887 64.006 62.300 -0.301 0.000 1.036 62 V CB -0.481 31.256 31.823 -0.144 0.000 0.654 62 V HN 0.411 nan 8.190 nan 0.000 0.451 63 V N -0.221 119.438 119.914 -0.425 0.000 2.392 63 V HA -0.243 3.875 4.120 -0.002 0.000 0.249 63 V C 2.621 178.597 176.094 -0.196 0.000 1.059 63 V CA 1.727 63.863 62.300 -0.274 0.000 1.051 63 V CB -0.723 31.000 31.823 -0.166 0.000 0.658 63 V HN 0.481 nan 8.190 nan 0.000 0.455 64 K N -0.821 119.428 120.400 -0.251 0.000 2.097 64 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 64 K C 2.070 178.534 176.600 -0.227 0.000 1.049 64 K CA 1.405 57.547 56.287 -0.242 0.000 0.933 64 K CB -0.649 31.665 32.500 -0.309 0.000 0.717 64 K HN 0.557 nan 8.250 nan 0.000 0.442 65 H N -0.287 118.638 119.070 -0.241 0.000 2.389 65 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 65 H C 2.125 177.482 175.328 0.050 0.000 1.081 65 H CA 0.974 56.871 56.048 -0.251 0.000 1.345 65 H CB -0.229 29.148 29.762 -0.641 0.000 1.393 65 H HN 0.075 nan 8.280 nan 0.000 0.520 66 F N 0.857 120.903 119.950 0.161 0.000 2.095 66 F HA -0.154 4.371 4.527 -0.003 0.000 0.298 66 F C 2.704 178.513 175.800 0.015 0.000 1.104 66 F CA 0.698 58.795 58.000 0.161 0.000 1.232 66 F CB -1.144 37.826 39.000 -0.050 0.000 0.987 66 F HN 0.040 nan 8.300 nan 0.000 0.475 67 L N -0.634 120.672 121.223 0.138 0.000 2.056 67 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 67 L C 2.207 179.100 176.870 0.038 0.000 1.078 67 L CA 1.478 56.334 54.840 0.027 0.000 0.749 67 L CB -0.659 41.383 42.059 -0.030 0.000 0.901 67 L HN 0.050 nan 8.230 nan 0.000 0.433 68 D N -0.220 120.206 120.400 0.044 0.000 2.104 68 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 68 D C 2.260 178.614 176.300 0.090 0.000 0.994 68 D CA 1.510 55.538 54.000 0.048 0.000 0.830 68 D CB 0.135 40.957 40.800 0.037 0.000 0.959 68 D HN 0.074 nan 8.370 nan 0.000 0.452 69 S N -0.520 115.276 115.700 0.160 0.000 2.370 69 S HA -0.107 4.362 4.470 -0.002 0.000 0.226 69 S C 2.012 176.654 174.600 0.069 0.000 1.033 69 S CA 0.631 58.930 58.200 0.164 0.000 1.011 69 S CB -0.278 63.106 63.200 0.306 0.000 0.852 69 S HN 0.340 nan 8.310 nan 0.000 0.457 70 L N 1.725 122.987 121.223 0.065 0.000 2.465 70 L HA -0.049 4.289 4.340 -0.002 0.000 0.224 70 L C 2.625 179.499 176.870 0.005 0.000 1.145 70 L CA 1.153 55.998 54.840 0.008 0.000 0.834 70 L CB -1.050 41.009 42.059 -0.000 0.000 0.944 70 L HN 0.483 nan 8.230 nan 0.000 0.451 71 T N -2.703 111.867 114.554 0.027 0.000 2.977 71 T HA -0.163 4.186 4.350 -0.002 0.000 0.271 71 T C 1.766 176.509 174.700 0.071 0.000 1.105 71 T CA 0.708 62.832 62.100 0.040 0.000 1.116 71 T CB -0.391 68.499 68.868 0.037 0.000 0.878 71 T HN 0.285 nan 8.240 nan 0.000 0.509 72 L N 0.090 121.344 121.223 0.052 0.000 2.129 72 L HA -0.003 4.336 4.340 -0.002 0.000 0.212 72 L C 2.501 179.525 176.870 0.257 0.000 1.087 72 L CA 1.175 56.091 54.840 0.126 0.000 0.757 72 L CB -0.600 41.396 42.059 -0.104 0.000 0.896 72 L HN 0.319 nan 8.230 nan 0.000 0.434 73 L N -0.547 120.733 121.223 0.095 0.000 2.633 73 L HA -0.093 4.246 4.340 -0.002 0.000 0.235 73 L C 2.161 179.150 176.870 0.198 0.000 1.163 73 L CA 0.148 55.094 54.840 0.176 0.000 0.859 73 L CB -0.401 41.695 42.059 0.062 0.000 0.973 73 L HN 0.229 nan 8.230 nan 0.000 0.451 74 R N 0.130 120.728 120.500 0.162 0.000 2.307 74 R HA 0.186 4.525 4.340 -0.002 0.000 0.199 74 R C 0.204 176.581 176.300 0.128 0.000 1.000 74 R CA 0.398 56.569 56.100 0.119 0.000 1.023 74 R CB -0.330 30.018 30.300 0.080 0.000 0.908 74 R HN 0.304 nan 8.270 nan 0.000 0.473 75 L N 2.662 124.002 121.223 0.194 0.000 2.322 75 L HA 0.339 4.677 4.340 -0.002 0.000 0.281 75 L C -1.921 174.997 176.870 0.080 0.000 1.014 75 L CA -2.040 52.872 54.840 0.120 0.000 0.815 75 L CB 2.194 44.323 42.059 0.117 0.000 1.247 75 L HN -0.251 nan 8.230 nan 0.000 0.421 76 P HA 0.122 nan 4.420 nan 0.000 0.225 76 P C 0.321 177.508 177.300 -0.188 0.000 1.768 76 P CA 0.155 63.238 63.100 -0.028 0.000 0.943 76 P CB 0.043 31.736 31.700 -0.012 0.000 1.936 77 L N -1.797 119.122 121.223 -0.507 0.000 2.728 77 L HA 0.264 4.603 4.340 -0.002 0.000 0.238 77 L C 0.324 176.599 176.870 -0.992 0.000 1.143 77 L CA 0.132 54.428 54.840 -0.907 0.000 0.937 77 L CB 0.060 41.319 42.059 -1.333 0.000 1.225 77 L HN 0.163 nan 8.230 nan 0.000 0.507 78 W N -0.112 121.202 121.300 0.025 0.000 1.903 78 W HA 0.308 4.967 4.660 -0.002 0.000 0.349 78 W C 0.210 176.741 176.519 0.021 0.000 0.814 78 W CA -0.588 56.771 57.345 0.023 0.000 2.728 78 W CB 0.462 29.935 29.460 0.021 0.000 1.621 78 W HN -0.102 nan 8.180 nan 0.000 0.644 79 Q N 1.101 120.968 119.800 0.112 0.000 2.256 79 Q HA 0.536 4.874 4.340 -0.002 0.000 0.254 79 Q C 0.801 176.846 176.000 0.075 0.000 0.916 79 Q CA 0.404 56.258 55.803 0.085 0.000 0.932 79 Q CB 1.440 30.200 28.738 0.037 0.000 1.207 79 Q HN 0.440 nan 8.270 nan 0.000 0.426 80 G N 4.323 113.168 108.800 0.075 0.000 2.693 80 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.226 80 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.226 80 G C -2.287 172.654 174.900 0.068 0.000 1.354 80 G CA -0.604 44.531 45.100 0.058 0.000 0.873 80 G HN 0.564 nan 8.290 nan 0.000 0.562 81 P HA 0.323 nan 4.420 nan 0.000 0.212 81 P C 0.448 177.785 177.300 0.061 0.000 1.816 81 P CA -0.284 62.848 63.100 0.053 0.000 0.944 81 P CB -0.453 31.267 31.700 0.034 0.000 1.896 82 L N 0.422 121.697 121.223 0.088 0.000 2.456 82 L HA 0.189 4.528 4.340 -0.002 0.000 0.272 82 L C 1.382 178.327 176.870 0.124 0.000 1.189 82 L CA -0.132 54.768 54.840 0.101 0.000 0.846 82 L CB 0.321 42.457 42.059 0.128 0.000 1.111 82 L HN 0.087 nan 8.230 nan 0.000 0.475 83 R N 2.179 122.751 120.500 0.120 0.000 2.234 83 R HA 0.475 4.814 4.340 -0.002 0.000 0.324 83 R C -1.323 175.169 176.300 0.319 0.000 1.054 83 R CA -0.372 55.829 56.100 0.168 0.000 0.912 83 R CB 0.802 31.128 30.300 0.044 0.000 1.030 83 R HN 0.434 nan 8.270 nan 0.000 0.455 84 V N 6.179 126.288 119.914 0.324 0.000 2.588 84 V HA 0.320 4.438 4.120 -0.002 0.000 0.304 84 V C -0.748 175.405 176.094 0.098 0.000 1.042 84 V CA -0.995 61.459 62.300 0.256 0.000 0.877 84 V CB 1.693 33.648 31.823 0.220 0.000 0.996 84 V HN 0.594 nan 8.190 nan 0.000 0.425 85 L N 3.741 124.854 121.223 -0.183 0.000 2.282 85 L HA 0.682 5.021 4.340 -0.002 0.000 0.288 85 L C -0.508 176.204 176.870 -0.263 0.000 1.033 85 L CA 0.180 54.724 54.840 -0.494 0.000 0.807 85 L CB 1.415 42.799 42.059 -1.125 0.000 1.209 85 L HN 0.721 nan 8.230 nan 0.000 0.423 86 D N 4.711 124.989 120.400 -0.204 0.000 2.427 86 D HA 0.242 4.881 4.640 -0.002 0.000 0.226 86 D C -1.170 175.034 176.300 -0.160 0.000 1.076 86 D CA -0.281 53.639 54.000 -0.133 0.000 0.849 86 D CB 0.907 41.655 40.800 -0.086 0.000 1.052 86 D HN 0.481 nan 8.370 nan 0.000 0.515 87 L N 3.863 124.992 121.223 -0.156 0.000 2.265 87 L HA 0.563 4.902 4.340 -0.002 0.000 0.288 87 L C 1.074 177.911 176.870 -0.054 0.000 1.058 87 L CA 0.488 55.237 54.840 -0.152 0.000 0.809 87 L CB 0.949 42.915 42.059 -0.155 0.000 1.179 87 L HN 0.651 nan 8.230 nan 0.000 0.429 88 G N 2.607 111.387 108.800 -0.033 0.000 2.256 88 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.272 88 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.272 88 G C 0.784 175.697 174.900 0.020 0.000 1.076 88 G CA 0.589 45.694 45.100 0.008 0.000 0.882 88 G HN 0.870 nan 8.290 nan 0.000 0.497 89 T N -0.704 113.857 114.554 0.012 0.000 2.897 89 T HA 0.269 4.618 4.350 -0.002 0.000 0.271 89 T C 2.582 177.324 174.700 0.070 0.000 1.084 89 T CA 2.575 64.691 62.100 0.027 0.000 1.123 89 T CB -0.579 68.285 68.868 -0.006 0.000 0.865 89 T HN 2.384 nan 8.240 nan 0.000 0.496 90 G N 0.669 109.506 108.800 0.061 0.000 2.629 90 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.313 90 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.313 90 G C 1.078 176.028 174.900 0.084 0.000 1.217 90 G CA 0.380 45.517 45.100 0.063 0.000 0.994 90 G HN 1.145 nan 8.290 nan 0.000 0.549 91 A N 0.536 123.427 122.820 0.118 0.000 2.259 91 A HA 0.571 4.890 4.320 -0.002 0.000 0.208 91 A C 2.030 179.710 177.584 0.159 0.000 1.201 91 A CA 1.726 53.835 52.037 0.120 0.000 0.824 91 A CB -0.755 18.209 19.000 -0.059 0.000 0.838 91 A HN 2.853 nan 8.150 nan 0.000 0.485 92 G N -1.590 107.219 108.800 0.015 0.000 2.245 92 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.130 92 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.130 92 G C -0.434 174.118 174.900 -0.580 0.000 1.040 92 G CA -0.501 44.451 45.100 -0.247 0.000 0.713 92 G HN 0.273 nan 8.290 nan 0.000 0.488 93 F N 0.133 120.107 119.950 0.039 0.000 2.507 93 F HA 0.576 5.102 4.527 -0.002 0.000 0.325 93 F C -1.319 174.488 175.800 0.012 0.000 1.116 93 F CA -2.373 55.651 58.000 0.040 0.000 0.930 93 F CB 2.602 41.615 39.000 0.021 0.000 1.146 93 F HN -0.098 nan 8.300 nan 0.000 0.447 94 P HA 0.110 nan 4.420 nan 0.000 0.262 94 P C 1.161 178.446 177.300 -0.025 0.000 1.304 94 P CA 0.408 63.585 63.100 0.129 0.000 0.859 94 P CB 0.451 32.198 31.700 0.078 0.000 1.310 95 G N 1.171 109.920 108.800 -0.085 0.000 2.418 95 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.217 95 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.217 95 G C 1.499 176.294 174.900 -0.175 0.000 1.158 95 G CA 0.432 45.452 45.100 -0.134 0.000 0.771 95 G HN 0.217 nan 8.290 nan 0.000 0.545 96 L N 0.706 121.788 121.223 -0.235 0.000 2.044 96 L HA -0.010 4.329 4.340 -0.002 0.000 0.205 96 L C 0.078 176.801 176.870 -0.245 0.000 1.075 96 L CA 0.909 55.592 54.840 -0.262 0.000 0.747 96 L CB -1.097 40.769 42.059 -0.322 0.000 0.903 96 L HN 0.174 nan 8.230 nan 0.000 0.435 97 P HA -0.199 nan 4.420 nan 0.000 0.215 97 P C 1.770 179.032 177.300 -0.065 0.000 1.153 97 P CA 1.112 64.236 63.100 0.040 0.000 0.853 97 P CB 0.045 31.929 31.700 0.307 0.000 0.788 98 L N 0.301 121.444 121.223 -0.133 0.000 2.012 98 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 98 L C 2.247 178.975 176.870 -0.236 0.000 1.073 98 L CA 2.136 56.830 54.840 -0.244 0.000 0.748 98 L CB -1.166 40.673 42.059 -0.366 0.000 0.891 98 L HN -0.217 nan 8.230 nan 0.000 0.431 99 K N -0.087 120.186 120.400 -0.213 0.000 2.097 99 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 99 K C 1.927 178.391 176.600 -0.226 0.000 1.050 99 K CA 1.776 57.951 56.287 -0.186 0.000 0.938 99 K CB -0.480 31.924 32.500 -0.160 0.000 0.718 99 K HN 0.483 nan 8.250 nan 0.000 0.442 100 I N -0.082 120.299 120.570 -0.315 0.000 2.163 100 I HA -0.251 3.918 4.170 -0.002 0.000 0.243 100 I C 1.758 177.546 176.117 -0.548 0.000 1.085 100 I CA 1.111 62.147 61.300 -0.440 0.000 1.347 100 I CB -0.054 37.520 38.000 -0.711 0.000 1.044 100 I HN -0.041 nan 8.210 nan 0.000 0.408 101 V N -0.233 119.401 119.914 -0.467 0.000 3.235 101 V HA 0.064 4.183 4.120 -0.002 0.000 0.259 101 V C 0.891 176.869 176.094 -0.193 0.000 1.133 101 V CA 0.773 62.786 62.300 -0.478 0.000 1.128 101 V CB -0.428 31.259 31.823 -0.226 0.000 0.757 101 V HN 0.271 nan 8.190 nan 0.000 0.469 102 R N 0.589 120.997 120.500 -0.154 0.000 2.651 102 R HA 0.288 4.626 4.340 -0.002 0.000 0.282 102 R C -2.185 174.087 176.300 -0.047 0.000 1.565 102 R CA -1.867 54.198 56.100 -0.058 0.000 1.661 102 R CB 0.587 30.863 30.300 -0.039 0.000 1.189 102 R HN 0.268 nan 8.270 nan 0.000 0.621 103 P HA -0.067 nan 4.420 nan 0.000 0.228 103 P C 0.577 177.873 177.300 -0.007 0.000 1.151 103 P CA 0.876 63.955 63.100 -0.036 0.000 0.770 103 P CB 0.463 32.153 31.700 -0.017 0.000 0.786 104 E N -0.460 119.750 120.200 0.017 0.000 2.274 104 E HA 0.004 4.352 4.350 -0.002 0.000 0.194 104 E C 0.640 177.264 176.600 0.041 0.000 0.996 104 E CA -0.032 56.387 56.400 0.030 0.000 0.840 104 E CB -0.216 29.511 29.700 0.044 0.000 0.772 104 E HN 0.318 nan 8.360 nan 0.000 0.491 105 L N 1.974 123.226 121.223 0.048 0.000 2.490 105 L HA 0.024 4.363 4.340 -0.002 0.000 0.274 105 L C 0.424 177.324 176.870 0.050 0.000 1.201 105 L CA -0.027 54.857 54.840 0.073 0.000 0.869 105 L CB 0.161 42.268 42.059 0.081 0.000 1.123 105 L HN -0.046 nan 8.230 nan 0.000 0.484 106 E N 3.795 124.037 120.200 0.071 0.000 2.014 106 E HA 0.254 4.602 4.350 -0.002 0.000 0.275 106 E C -1.126 175.528 176.600 0.090 0.000 0.997 106 E CA -0.332 56.105 56.400 0.062 0.000 0.804 106 E CB 0.435 30.168 29.700 0.056 0.000 1.090 106 E HN 0.273 nan 8.360 nan 0.000 0.401 107 L N 5.253 126.509 121.223 0.056 0.000 2.289 107 L HA 0.451 4.790 4.340 -0.002 0.000 0.285 107 L C -0.723 176.183 176.870 0.061 0.000 1.049 107 L CA -0.791 54.078 54.840 0.048 0.000 0.804 107 L CB 1.532 43.582 42.059 -0.015 0.000 1.195 107 L HN 0.385 nan 8.230 nan 0.000 0.428 108 V N 5.675 125.635 119.914 0.078 0.000 2.409 108 V HA 0.391 4.509 4.120 -0.002 0.000 0.291 108 V C -0.246 175.824 176.094 -0.040 0.000 1.020 108 V CA -0.634 61.704 62.300 0.064 0.000 0.848 108 V CB 1.981 33.916 31.823 0.186 0.000 0.990 108 V HN 0.448 nan 8.190 nan 0.000 0.430 109 L N 6.213 127.414 121.223 -0.036 0.000 2.294 109 L HA 0.606 4.945 4.340 -0.002 0.000 0.283 109 L C -0.195 176.648 176.870 -0.045 0.000 1.015 109 L CA -0.170 54.634 54.840 -0.060 0.000 0.831 109 L CB 1.616 43.646 42.059 -0.048 0.000 1.217 109 L HN 0.348 nan 8.230 nan 0.000 0.420 110 V N 2.302 122.165 119.914 -0.085 0.000 2.483 110 V HA 0.568 4.687 4.120 -0.002 0.000 0.295 110 V C -0.493 175.597 176.094 -0.007 0.000 1.035 110 V CA -0.453 61.809 62.300 -0.063 0.000 0.896 110 V CB 1.896 33.616 31.823 -0.171 0.000 0.986 110 V HN 0.754 nan 8.190 nan 0.000 0.447 111 D N 2.179 122.620 120.400 0.067 0.000 2.736 111 D HA 0.458 5.097 4.640 -0.002 0.000 0.223 111 D C 0.354 176.780 176.300 0.209 0.000 1.231 111 D CA -0.202 53.860 54.000 0.103 0.000 0.818 111 D CB 2.791 43.649 40.800 0.096 0.000 1.587 111 D HN 0.511 nan 8.370 nan 0.000 0.463 112 A N 1.726 124.650 122.820 0.175 0.000 2.167 112 A HA 0.104 4.422 4.320 -0.002 0.000 0.214 112 A C 0.836 178.675 177.584 0.425 0.000 1.151 112 A CA 0.809 52.980 52.037 0.223 0.000 0.735 112 A CB 0.039 19.108 19.000 0.115 0.000 0.802 112 A HN 0.398 nan 8.150 nan 0.000 0.467 113 T N -0.228 114.498 114.554 0.287 0.000 2.743 113 T HA 0.291 4.639 4.350 -0.002 0.000 0.292 113 T C 1.027 175.711 174.700 -0.026 0.000 0.972 113 T CA -0.503 61.694 62.100 0.160 0.000 0.967 113 T CB 1.525 70.435 68.868 0.070 0.000 0.926 113 T HN 0.443 nan 8.240 nan 0.000 0.459 114 R N 3.305 123.575 120.500 -0.384 0.000 2.091 114 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 114 R C 2.306 178.375 176.300 -0.385 0.000 1.136 114 R CA 1.618 57.186 56.100 -0.887 0.000 0.959 114 R CB -0.006 29.407 30.300 -1.479 0.000 0.856 114 R HN 0.641 nan 8.270 nan 0.000 0.437 115 K N -0.056 120.205 120.400 -0.231 0.000 2.148 115 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 115 K C 1.564 178.145 176.600 -0.031 0.000 1.050 115 K CA 0.951 57.169 56.287 -0.116 0.000 0.942 115 K CB -0.027 32.422 32.500 -0.085 0.000 0.724 115 K HN -0.004 nan 8.250 nan 0.000 0.446 116 K N 1.385 121.771 120.400 -0.024 0.000 2.025 116 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 116 K C 2.328 178.980 176.600 0.086 0.000 1.049 116 K CA 1.057 57.367 56.287 0.037 0.000 0.933 116 K CB -0.711 31.806 32.500 0.029 0.000 0.714 116 K HN 0.057 nan 8.250 nan 0.000 0.438 117 V N 1.877 121.810 119.914 0.031 0.000 2.332 117 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 117 V C 2.497 178.602 176.094 0.019 0.000 1.055 117 V CA 1.997 64.319 62.300 0.038 0.000 1.038 117 V CB -0.849 31.005 31.823 0.051 0.000 0.651 117 V HN 0.304 nan 8.190 nan 0.000 0.450 118 A N -0.552 122.258 122.820 -0.017 0.000 1.902 118 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 118 A C 2.113 179.709 177.584 0.020 0.000 1.181 118 A CA 2.012 54.037 52.037 -0.021 0.000 0.623 118 A CB -0.714 18.255 19.000 -0.053 0.000 0.818 118 A HN 0.548 nan 8.150 nan 0.000 0.443 119 F N 0.813 120.729 119.950 -0.057 0.000 2.095 119 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 119 F C 2.188 177.961 175.800 -0.045 0.000 1.104 119 F CA 2.126 60.100 58.000 -0.043 0.000 1.232 119 F CB -0.276 38.706 39.000 -0.029 0.000 0.987 119 F HN 0.029 nan 8.300 nan 0.000 0.475 120 V N 0.571 120.525 119.914 0.067 0.000 2.407 120 V HA -0.304 3.814 4.120 -0.002 0.000 0.248 120 V C 2.376 178.380 176.094 -0.149 0.000 1.055 120 V CA 2.235 64.501 62.300 -0.058 0.000 1.049 120 V CB -0.826 31.012 31.823 0.024 0.000 0.662 120 V HN 0.477 nan 8.190 nan 0.000 0.455 121 E N 0.504 120.644 120.200 -0.099 0.000 2.077 121 E HA -0.278 4.070 4.350 -0.002 0.000 0.193 121 E C 2.446 178.961 176.600 -0.142 0.000 0.989 121 E CA 1.464 57.808 56.400 -0.093 0.000 0.800 121 E CB -0.118 29.551 29.700 -0.052 0.000 0.746 121 E HN 0.532 nan 8.360 nan 0.000 0.452 122 R N 0.118 120.502 120.500 -0.193 0.000 2.092 122 R HA -0.109 4.229 4.340 -0.002 0.000 0.231 122 R C 2.206 178.336 176.300 -0.283 0.000 1.119 122 R CA 1.285 57.253 56.100 -0.220 0.000 0.970 122 R CB -0.291 29.871 30.300 -0.230 0.000 0.864 122 R HN 0.192 nan 8.270 nan 0.000 0.440 123 A N 1.165 123.731 122.820 -0.423 0.000 1.902 123 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 123 A C 2.148 179.589 177.584 -0.238 0.000 1.181 123 A CA 1.401 53.207 52.037 -0.386 0.000 0.623 123 A CB -0.479 18.229 19.000 -0.488 0.000 0.818 123 A HN 0.374 nan 8.150 nan 0.000 0.443 124 I N -0.664 119.786 120.570 -0.200 0.000 2.179 124 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 124 I C 2.590 178.634 176.117 -0.121 0.000 1.088 124 I CA 1.932 63.145 61.300 -0.145 0.000 1.357 124 I CB -0.321 37.611 38.000 -0.113 0.000 1.051 124 I HN 0.562 nan 8.210 nan 0.000 0.409 125 E N 0.791 120.921 120.200 -0.117 0.000 2.051 125 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 125 E C 2.263 178.807 176.600 -0.093 0.000 0.991 125 E CA 1.669 58.014 56.400 -0.092 0.000 0.799 125 E CB 0.109 29.758 29.700 -0.085 0.000 0.748 125 E HN 0.250 nan 8.360 nan 0.000 0.449 126 V N 1.133 120.979 119.914 -0.114 0.000 2.358 126 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 126 V C 2.346 178.384 176.094 -0.093 0.000 1.047 126 V CA 1.418 63.658 62.300 -0.100 0.000 1.035 126 V CB -0.351 31.404 31.823 -0.114 0.000 0.658 126 V HN 0.360 nan 8.190 nan 0.000 0.452 127 L N 0.391 121.544 121.223 -0.116 0.000 2.478 127 L HA 0.189 4.527 4.340 -0.002 0.000 0.223 127 L C 1.722 178.534 176.870 -0.098 0.000 1.140 127 L CA 0.870 55.640 54.840 -0.115 0.000 0.842 127 L CB -0.787 41.177 42.059 -0.157 0.000 0.953 127 L HN 0.581 nan 8.230 nan 0.000 0.452 128 G N 1.092 109.839 108.800 -0.088 0.000 2.221 128 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.265 128 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.265 128 G C 0.159 175.016 174.900 -0.071 0.000 1.041 128 G CA -0.154 44.904 45.100 -0.070 0.000 0.807 128 G HN 0.257 nan 8.290 nan 0.000 0.502 129 L N -0.631 120.539 121.223 -0.088 0.000 2.416 129 L HA 0.475 4.814 4.340 -0.002 0.000 0.272 129 L C 0.562 177.395 176.870 -0.062 0.000 1.161 129 L CA -0.293 54.496 54.840 -0.086 0.000 0.845 129 L CB 0.679 42.671 42.059 -0.112 0.000 1.119 129 L HN -0.084 nan 8.230 nan 0.000 0.464 130 K N 1.304 121.675 120.400 -0.049 0.000 2.164 130 K HA 0.546 4.865 4.320 -0.002 0.000 0.258 130 K C 0.440 177.023 176.600 -0.028 0.000 0.951 130 K CA -0.123 56.144 56.287 -0.033 0.000 0.844 130 K CB 1.646 34.131 32.500 -0.025 0.000 1.099 130 K HN 0.706 nan 8.250 nan 0.000 0.435 131 G N 0.683 109.472 108.800 -0.018 0.000 2.182 131 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.248 131 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.248 131 G C -0.279 174.616 174.900 -0.007 0.000 1.042 131 G CA 0.203 45.299 45.100 -0.007 0.000 0.775 131 G HN 0.759 nan 8.290 nan 0.000 0.501 132 A N -0.029 122.781 122.820 -0.018 0.000 2.422 132 A HA 0.970 5.289 4.320 -0.002 0.000 0.302 132 A C -0.084 177.491 177.584 -0.014 0.000 1.041 132 A CA -0.012 52.011 52.037 -0.022 0.000 0.708 132 A CB 1.323 20.290 19.000 -0.055 0.000 1.257 132 A HN 1.491 nan 8.150 nan 0.000 0.414 133 R N 1.313 121.815 120.500 0.004 0.000 2.651 133 R HA 0.811 5.149 4.340 -0.002 0.000 0.278 133 R C -0.735 175.576 176.300 0.018 0.000 1.010 133 R CA -0.445 55.663 56.100 0.013 0.000 0.896 133 R CB 1.853 32.174 30.300 0.035 0.000 1.211 133 R HN 1.058 nan 8.270 nan 0.000 0.456 134 A N 2.840 125.669 122.820 0.015 0.000 2.306 134 A HA 0.657 4.976 4.320 -0.002 0.000 0.314 134 A C -1.119 176.501 177.584 0.061 0.000 1.164 134 A CA -0.747 51.305 52.037 0.024 0.000 0.822 134 A CB 1.157 20.165 19.000 0.013 0.000 1.130 134 A HN 0.600 nan 8.150 nan 0.000 0.496 135 L N 2.144 123.411 121.223 0.074 0.000 2.439 135 L HA 0.601 4.940 4.340 -0.002 0.000 0.270 135 L C -1.472 175.499 176.870 0.168 0.000 0.972 135 L CA -0.370 54.535 54.840 0.109 0.000 0.836 135 L CB 1.549 43.649 42.059 0.069 0.000 1.255 135 L HN 0.793 nan 8.230 nan 0.000 0.404 136 W N 6.425 127.725 121.300 0.000 0.000 2.345 136 W HA 0.666 5.325 4.660 -0.002 0.000 0.308 136 W C 0.099 176.618 176.519 -0.001 0.000 1.273 136 W CA 0.148 57.494 57.345 0.001 0.000 1.243 136 W CB 0.835 30.301 29.460 0.011 0.000 1.260 136 W HN 0.809 nan 8.180 nan 0.000 0.509 137 G N 5.059 113.795 108.800 -0.106 0.000 2.466 137 G HA2 0.386 4.344 3.960 -0.002 0.000 0.291 137 G HA3 0.386 4.344 3.960 -0.002 0.000 0.291 137 G C -1.739 173.090 174.900 -0.119 0.000 1.460 137 G CA -1.244 43.722 45.100 -0.223 0.000 0.791 137 G HN 0.246 nan 8.290 nan 0.000 0.505 138 R N 0.151 120.587 120.500 -0.107 0.000 2.407 138 R HA 0.639 4.978 4.340 -0.002 0.000 0.303 138 R C 1.351 177.671 176.300 0.035 0.000 0.981 138 R CA 0.034 56.116 56.100 -0.030 0.000 0.905 138 R CB 1.449 31.726 30.300 -0.040 0.000 1.099 138 R HN 0.724 nan 8.270 nan 0.000 0.459 139 A N 3.305 126.179 122.820 0.090 0.000 1.917 139 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 139 A C 1.561 179.231 177.584 0.143 0.000 1.182 139 A CA 1.767 53.942 52.037 0.230 0.000 0.633 139 A CB -0.192 18.953 19.000 0.241 0.000 0.819 139 A HN 0.768 nan 8.150 nan 0.000 0.448 140 E N -0.694 119.544 120.200 0.063 0.000 2.204 140 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 140 E C 1.814 178.412 176.600 -0.004 0.000 0.990 140 E CA 1.122 57.532 56.400 0.018 0.000 0.821 140 E CB -0.167 29.547 29.700 0.022 0.000 0.750 140 E HN 0.428 nan 8.360 nan 0.000 0.477 141 V N 0.111 120.028 119.914 0.004 0.000 2.492 141 V HA -0.088 4.030 4.120 -0.002 0.000 0.241 141 V C 2.044 178.148 176.094 0.017 0.000 1.041 141 V CA 0.833 63.129 62.300 -0.007 0.000 1.057 141 V CB -0.289 31.514 31.823 -0.032 0.000 0.711 141 V HN 0.211 nan 8.190 nan 0.000 0.468 142 L N 0.681 121.935 121.223 0.052 0.000 2.083 142 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 142 L C 2.447 179.403 176.870 0.143 0.000 1.083 142 L CA 1.607 56.515 54.840 0.113 0.000 0.752 142 L CB -0.633 41.476 42.059 0.084 0.000 0.899 142 L HN 0.368 nan 8.230 nan 0.000 0.433 143 A N -0.519 122.249 122.820 -0.087 0.000 2.235 143 A HA -0.034 4.284 4.320 -0.002 0.000 0.208 143 A C 2.015 179.495 177.584 -0.174 0.000 1.172 143 A CA 0.577 52.346 52.037 -0.448 0.000 0.786 143 A CB -0.353 18.075 19.000 -0.954 0.000 0.804 143 A HN 0.348 nan 8.150 nan 0.000 0.479 144 R N -0.049 120.419 120.500 -0.054 0.000 2.397 144 R HA 0.137 4.476 4.340 -0.002 0.000 0.241 144 R C -0.539 175.773 176.300 0.020 0.000 0.914 144 R CA -0.030 56.056 56.100 -0.023 0.000 1.071 144 R CB 0.462 30.748 30.300 -0.023 0.000 1.116 144 R HN 0.556 nan 8.270 nan 0.000 0.524 145 E N 0.468 120.712 120.200 0.074 0.000 2.283 145 E HA 0.232 4.581 4.350 -0.002 0.000 0.278 145 E C 0.495 177.146 176.600 0.086 0.000 1.027 145 E CA -0.266 56.194 56.400 0.101 0.000 0.843 145 E CB 1.492 31.308 29.700 0.194 0.000 1.062 145 E HN 0.070 nan 8.360 nan 0.000 0.401 146 A N 3.292 126.135 122.820 0.039 0.000 1.978 146 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 146 A C 2.035 179.610 177.584 -0.015 0.000 1.170 146 A CA 1.827 53.871 52.037 0.011 0.000 0.636 146 A CB -0.772 18.225 19.000 -0.004 0.000 0.810 146 A HN 0.787 nan 8.150 nan 0.000 0.448 147 G N -2.345 106.428 108.800 -0.045 0.000 2.471 147 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.219 147 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.219 147 G C 1.374 176.058 174.900 -0.360 0.000 1.125 147 G CA 1.143 46.115 45.100 -0.213 0.000 0.775 147 G HN 0.717 nan 8.290 nan 0.000 0.548 148 H N -1.368 117.793 119.070 0.152 0.000 2.926 148 H HA 0.201 4.755 4.556 -0.002 0.000 0.249 148 H C 0.955 176.502 175.328 0.364 0.000 0.963 148 H CA -0.464 55.795 56.048 0.353 0.000 1.158 148 H CB 0.680 30.781 29.762 0.565 0.000 1.445 148 H HN 0.190 nan 8.280 nan 0.000 0.452 149 R N 2.516 123.167 120.500 0.252 0.000 2.458 149 R HA -0.047 4.292 4.340 -0.002 0.000 0.303 149 R C -0.194 176.179 176.300 0.121 0.000 1.013 149 R CA 0.399 56.562 56.100 0.106 0.000 1.026 149 R CB -0.000 30.308 30.300 0.015 0.000 0.948 149 R HN 0.335 nan 8.270 nan 0.000 0.417 150 E N 1.683 121.976 120.200 0.154 0.000 2.360 150 E HA -0.285 4.063 4.350 -0.002 0.000 0.238 150 E C -0.198 176.465 176.600 0.106 0.000 1.186 150 E CA 0.608 57.088 56.400 0.134 0.000 0.719 150 E CB -1.039 28.701 29.700 0.067 0.000 1.236 150 E HN 0.744 nan 8.360 nan 0.000 0.386 151 A N -0.511 122.390 122.820 0.135 0.000 2.431 151 A HA 0.289 4.608 4.320 -0.002 0.000 0.239 151 A C -0.150 177.277 177.584 -0.263 0.000 1.230 151 A CA 0.027 52.007 52.037 -0.095 0.000 0.928 151 A CB 0.483 19.355 19.000 -0.213 0.000 1.006 151 A HN 0.245 nan 8.150 nan 0.000 0.520 152 Y N -1.855 118.526 120.300 0.134 0.000 2.429 152 Y HA 0.548 5.096 4.550 -0.002 0.000 0.342 152 Y C 1.255 177.207 175.900 0.087 0.000 1.004 152 Y CA -0.206 57.962 58.100 0.114 0.000 1.075 152 Y CB 1.924 40.465 38.460 0.136 0.000 1.214 152 Y HN 0.042 nan 8.280 nan 0.000 0.455 153 A N 2.327 125.273 122.820 0.210 0.000 2.021 153 A HA 0.196 4.514 4.320 -0.002 0.000 0.216 153 A C 0.704 178.358 177.584 0.117 0.000 1.163 153 A CA 0.776 52.887 52.037 0.123 0.000 0.676 153 A CB 0.144 19.189 19.000 0.075 0.000 0.818 153 A HN 0.532 nan 8.150 nan 0.000 0.453 154 R N -1.580 119.029 120.500 0.181 0.000 2.771 154 R HA 0.756 5.095 4.340 -0.002 0.000 0.274 154 R C -1.233 175.167 176.300 0.166 0.000 0.987 154 R CA 0.028 56.219 56.100 0.153 0.000 0.908 154 R CB 1.583 32.007 30.300 0.208 0.000 1.213 154 R HN 0.274 nan 8.270 nan 0.000 0.468 155 A N 1.028 123.926 122.820 0.130 0.000 2.515 155 A HA 0.731 5.050 4.320 -0.002 0.000 0.298 155 A C -0.826 176.822 177.584 0.105 0.000 1.059 155 A CA -0.684 51.380 52.037 0.045 0.000 0.698 155 A CB 1.717 20.716 19.000 -0.002 0.000 1.289 155 A HN 0.502 nan 8.150 nan 0.000 0.404 156 V N -1.924 118.026 119.914 0.060 0.000 3.007 156 V HA 1.035 5.153 4.120 -0.002 0.000 0.311 156 V C -0.272 175.840 176.094 0.030 0.000 1.120 156 V CA -0.376 61.976 62.300 0.087 0.000 0.980 156 V CB 1.330 33.217 31.823 0.106 0.000 1.033 156 V HN 2.418 nan 8.190 nan 0.000 0.429 157 A N 2.922 125.772 122.820 0.050 0.000 2.517 157 A HA 0.899 5.218 4.320 -0.002 0.000 0.297 157 A C -0.812 176.806 177.584 0.056 0.000 1.050 157 A CA -0.774 51.285 52.037 0.038 0.000 0.694 157 A CB 1.996 21.015 19.000 0.032 0.000 1.277 157 A HN 1.120 nan 8.150 nan 0.000 0.400 158 R N 1.716 122.251 120.500 0.058 0.000 2.621 158 R HA 0.600 4.939 4.340 -0.002 0.000 0.292 158 R C 0.215 176.547 176.300 0.052 0.000 0.969 158 R CA 0.261 56.401 56.100 0.066 0.000 0.887 158 R CB 1.546 31.898 30.300 0.087 0.000 1.180 158 R HN 2.356 nan 8.270 nan 0.000 0.450 159 A N 2.721 125.568 122.820 0.046 0.000 2.610 159 A HA -0.149 4.169 4.320 -0.002 0.000 0.299 159 A C 0.039 177.640 177.584 0.028 0.000 1.487 159 A CA 1.022 53.080 52.037 0.033 0.000 0.743 159 A CB -1.753 17.263 19.000 0.027 0.000 1.070 159 A HN 0.472 nan 8.150 nan 0.000 0.439 160 V N -1.728 118.204 119.914 0.030 0.000 2.854 160 V HA 0.675 4.794 4.120 -0.002 0.000 0.236 160 V C 1.134 177.243 176.094 0.025 0.000 1.157 160 V CA 1.639 63.956 62.300 0.028 0.000 1.187 160 V CB 0.525 32.367 31.823 0.031 0.000 0.949 160 V HN 2.102 nan 8.190 nan 0.000 0.488 161 A N -0.687 122.148 122.820 0.025 0.000 2.597 161 A HA 0.716 5.034 4.320 -0.002 0.000 0.292 161 A C -3.176 174.419 177.584 0.018 0.000 1.057 161 A CA -1.001 51.048 52.037 0.020 0.000 0.674 161 A CB 0.541 19.555 19.000 0.023 0.000 1.278 161 A HN 0.101 nan 8.150 nan 0.000 0.416 162 P HA 0.227 nan 4.420 nan 0.000 0.269 162 P C 0.997 178.302 177.300 0.008 0.000 1.217 162 P CA -0.210 62.895 63.100 0.007 0.000 0.783 162 P CB 0.401 32.102 31.700 0.002 0.000 0.898 163 L N 0.878 122.104 121.223 0.005 0.000 2.079 163 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 163 L C 2.366 179.236 176.870 -0.000 0.000 1.081 163 L CA 1.731 56.574 54.840 0.005 0.000 0.752 163 L CB -0.734 41.324 42.059 -0.002 0.000 0.896 163 L HN 0.488 nan 8.230 nan 0.000 0.433 164 c N -1.178 117.419 118.600 -0.005 0.000 2.429 164 c HA -0.128 4.441 4.570 -0.002 0.000 0.277 164 c C 2.779 176.864 174.090 -0.008 0.000 1.262 164 c CA 0.580 56.903 56.329 -0.011 0.000 1.733 164 c CB -0.521 41.984 42.510 -0.009 0.000 2.010 164 c HN 0.362 nan 8.230 nan 0.000 0.483 165 V N 0.283 120.199 119.914 0.004 0.000 2.346 165 V HA -0.121 3.997 4.120 -0.002 0.000 0.244 165 V C 2.287 178.392 176.094 0.019 0.000 1.037 165 V CA 1.553 63.861 62.300 0.013 0.000 1.029 165 V CB -0.710 31.123 31.823 0.017 0.000 0.663 165 V HN 0.459 nan 8.190 nan 0.000 0.454 166 L N 1.246 122.482 121.223 0.022 0.000 2.131 166 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 166 L C 2.654 179.546 176.870 0.036 0.000 1.092 166 L CA 2.356 57.217 54.840 0.034 0.000 0.759 166 L CB -0.648 41.431 42.059 0.034 0.000 0.903 166 L HN 0.513 nan 8.230 nan 0.000 0.435 167 S N -1.615 114.094 115.700 0.015 0.000 2.402 167 S HA -0.233 4.235 4.470 -0.002 0.000 0.229 167 S C 1.942 176.537 174.600 -0.008 0.000 1.021 167 S CA 1.099 59.303 58.200 0.005 0.000 0.974 167 S CB -0.635 62.555 63.200 -0.017 0.000 0.800 167 S HN 0.668 nan 8.310 nan 0.000 0.484 168 E N 1.048 121.235 120.200 -0.022 0.000 2.208 168 E HA -0.015 4.333 4.350 -0.002 0.000 0.193 168 E C 1.919 178.531 176.600 0.020 0.000 0.988 168 E CA 0.780 57.161 56.400 -0.032 0.000 0.828 168 E CB -0.181 29.502 29.700 -0.028 0.000 0.763 168 E HN 0.617 nan 8.360 nan 0.000 0.478 169 L N 0.212 121.467 121.223 0.054 0.000 2.131 169 L HA -0.083 4.255 4.340 -0.002 0.000 0.206 169 L C 2.341 179.329 176.870 0.196 0.000 1.087 169 L CA 0.595 55.500 54.840 0.108 0.000 0.767 169 L CB -0.159 41.967 42.059 0.113 0.000 0.917 169 L HN 0.219 nan 8.230 nan 0.000 0.441 170 L N -0.989 120.332 121.223 0.164 0.000 2.200 170 L HA -0.054 4.285 4.340 -0.002 0.000 0.200 170 L C 2.404 179.404 176.870 0.215 0.000 1.072 170 L CA 0.474 55.456 54.840 0.236 0.000 0.787 170 L CB -0.206 41.932 42.059 0.132 0.000 0.957 170 L HN 0.154 nan 8.230 nan 0.000 0.459 171 L N 0.268 121.551 121.223 0.099 0.000 2.079 171 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 171 L C -0.477 176.426 176.870 0.056 0.000 1.081 171 L CA 1.443 56.324 54.840 0.068 0.000 0.752 171 L CB -1.398 40.671 42.059 0.017 0.000 0.896 171 L HN 0.219 nan 8.230 nan 0.000 0.433 172 P HA -0.123 nan 4.420 nan 0.000 0.230 172 P C 1.097 178.322 177.300 -0.125 0.000 1.158 172 P CA 1.162 64.202 63.100 -0.101 0.000 0.769 172 P CB -0.011 31.568 31.700 -0.201 0.000 0.807 173 F N -1.202 118.814 119.950 0.111 0.000 2.615 173 F HA 0.079 4.605 4.527 -0.002 0.000 0.297 173 F C 1.239 177.185 175.800 0.244 0.000 1.124 173 F CA 0.320 58.439 58.000 0.197 0.000 1.451 173 F CB -0.473 38.586 39.000 0.098 0.000 1.103 173 F HN -0.203 nan 8.300 nan 0.000 0.569 174 L N 1.825 123.225 121.223 0.296 0.000 2.290 174 L HA 0.196 4.535 4.340 -0.002 0.000 0.284 174 L C 0.596 177.556 176.870 0.151 0.000 1.078 174 L CA -0.693 54.282 54.840 0.224 0.000 0.815 174 L CB 0.557 42.706 42.059 0.151 0.000 1.162 174 L HN 0.184 nan 8.230 nan 0.000 0.435 175 E N 2.733 123.013 120.200 0.134 0.000 2.404 175 E HA 0.152 4.501 4.350 -0.002 0.000 0.261 175 E C -0.518 176.117 176.600 0.058 0.000 1.074 175 E CA -0.830 55.616 56.400 0.077 0.000 0.917 175 E CB 0.935 30.667 29.700 0.054 0.000 0.965 175 E HN 0.226 nan 8.360 nan 0.000 0.433 176 V N 2.750 122.687 119.914 0.039 0.000 2.617 176 V HA 0.182 4.301 4.120 -0.002 0.000 0.304 176 V C 1.519 177.625 176.094 0.021 0.000 1.040 176 V CA 1.700 64.017 62.300 0.028 0.000 1.149 176 V CB 0.082 31.916 31.823 0.019 0.000 0.914 176 V HN 1.054 nan 8.190 nan 0.000 0.487 177 G N 3.435 112.244 108.800 0.016 0.000 2.217 177 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.246 177 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.246 177 G C 0.569 175.472 174.900 0.005 0.000 0.990 177 G CA 0.053 45.157 45.100 0.006 0.000 0.627 177 G HN 1.338 nan 8.290 nan 0.000 0.522 178 G N -0.243 108.570 108.800 0.022 0.000 2.621 178 G HA2 0.778 4.737 3.960 -0.002 0.000 0.271 178 G HA3 0.778 4.737 3.960 -0.002 0.000 0.271 178 G C 0.020 174.927 174.900 0.011 0.000 1.236 178 G CA 0.469 45.584 45.100 0.026 0.000 0.958 178 G HN 1.698 nan 8.290 nan 0.000 0.512 179 A N -1.454 121.367 122.820 0.002 0.000 2.549 179 A HA 0.837 5.155 4.320 -0.002 0.000 0.297 179 A C -0.304 177.291 177.584 0.018 0.000 1.061 179 A CA 0.032 52.063 52.037 -0.010 0.000 0.690 179 A CB 1.512 20.472 19.000 -0.067 0.000 1.287 179 A HN 1.939 nan 8.150 nan 0.000 0.402 180 A N 0.666 123.510 122.820 0.040 0.000 2.340 180 A HA 0.762 5.080 4.320 -0.002 0.000 0.331 180 A C -0.884 176.749 177.584 0.081 0.000 1.140 180 A CA -0.531 51.550 52.037 0.074 0.000 0.801 180 A CB 1.312 20.359 19.000 0.078 0.000 1.234 180 A HN 1.416 nan 8.150 nan 0.000 0.469 181 V N 1.514 121.505 119.914 0.129 0.000 2.350 181 V HA 0.584 4.702 4.120 -0.002 0.000 0.285 181 V C 0.429 176.593 176.094 0.117 0.000 1.014 181 V CA -0.397 61.987 62.300 0.139 0.000 0.831 181 V CB 1.118 33.077 31.823 0.226 0.000 1.000 181 V HN 1.139 nan 8.190 nan 0.000 0.433 182 A N 6.937 129.812 122.820 0.091 0.000 2.316 182 A HA 0.676 4.995 4.320 -0.002 0.000 0.311 182 A C 0.123 177.759 177.584 0.087 0.000 1.339 182 A CA -0.399 51.684 52.037 0.078 0.000 0.960 182 A CB 0.020 19.056 19.000 0.059 0.000 1.152 182 A HN 0.843 nan 8.150 nan 0.000 0.547 183 M N 3.551 123.205 119.600 0.089 0.000 2.184 183 M HA 0.224 4.702 4.480 -0.002 0.000 0.351 183 M C 0.050 176.400 176.300 0.084 0.000 1.395 183 M CA 0.476 55.831 55.300 0.092 0.000 1.117 183 M CB 0.464 33.118 32.600 0.089 0.000 1.708 183 M HN 0.475 nan 8.290 nan 0.000 0.468 184 K N 1.672 122.133 120.400 0.100 0.000 2.400 184 K HA 0.697 5.016 4.320 -0.002 0.000 0.246 184 K C 0.099 176.772 176.600 0.122 0.000 0.995 184 K CA -0.559 55.789 56.287 0.102 0.000 0.840 184 K CB 2.092 34.652 32.500 0.099 0.000 1.293 184 K HN 0.783 nan 8.250 nan 0.000 0.445 185 G N 0.513 109.380 108.800 0.110 0.000 2.574 185 G HA2 0.241 4.199 3.960 -0.002 0.000 0.248 185 G HA3 0.241 4.199 3.960 -0.002 0.000 0.248 185 G C -1.821 173.192 174.900 0.189 0.000 1.422 185 G CA -0.751 44.411 45.100 0.103 0.000 1.051 185 G HN 0.230 nan 8.290 nan 0.000 0.560 186 P HA -0.002 nan 4.420 nan 0.000 0.218 186 P C 0.410 177.832 177.300 0.203 0.000 1.149 186 P CA 0.904 64.099 63.100 0.159 0.000 0.817 186 P CB 0.211 31.954 31.700 0.071 0.000 0.785 187 R N -0.142 120.416 120.500 0.096 0.000 2.310 187 R HA 0.320 4.658 4.340 -0.002 0.000 0.324 187 R C 0.376 176.643 176.300 -0.055 0.000 0.955 187 R CA -0.335 55.773 56.100 0.014 0.000 0.830 187 R CB 1.650 31.956 30.300 0.010 0.000 1.154 187 R HN -0.078 nan 8.270 nan 0.000 0.458 188 V N -1.029 118.781 119.914 -0.174 0.000 3.451 188 V HA 0.129 4.247 4.120 -0.002 0.000 0.288 188 V C 0.971 176.983 176.094 -0.136 0.000 1.502 188 V CA -0.072 62.116 62.300 -0.186 0.000 1.026 188 V CB 0.567 32.185 31.823 -0.342 0.000 0.840 188 V HN 0.423 nan 8.190 nan 0.000 0.437 189 E N 1.987 122.117 120.200 -0.117 0.000 2.049 189 E HA -0.194 4.155 4.350 -0.002 0.000 0.198 189 E C 2.057 178.627 176.600 -0.050 0.000 1.007 189 E CA 2.145 58.500 56.400 -0.076 0.000 0.809 189 E CB -0.338 29.331 29.700 -0.052 0.000 0.749 189 E HN 0.660 nan 8.360 nan 0.000 0.450 190 E N 0.746 120.922 120.200 -0.039 0.000 2.106 190 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 190 E C 1.990 178.574 176.600 -0.026 0.000 0.984 190 E CA 0.886 57.270 56.400 -0.027 0.000 0.806 190 E CB -0.162 29.526 29.700 -0.019 0.000 0.750 190 E HN 0.476 nan 8.360 nan 0.000 0.458 191 E N 0.449 120.630 120.200 -0.031 0.000 2.152 191 E HA -0.031 4.318 4.350 -0.002 0.000 0.192 191 E C 2.224 178.807 176.600 -0.027 0.000 0.983 191 E CA 0.303 56.688 56.400 -0.025 0.000 0.818 191 E CB 0.054 29.741 29.700 -0.022 0.000 0.758 191 E HN 0.164 nan 8.360 nan 0.000 0.467 192 L N 0.404 121.604 121.223 -0.039 0.000 2.179 192 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 192 L C 2.509 179.363 176.870 -0.028 0.000 1.096 192 L CA 0.492 55.310 54.840 -0.036 0.000 0.779 192 L CB -0.295 41.733 42.059 -0.052 0.000 0.922 192 L HN 0.111 nan 8.230 nan 0.000 0.443 193 A N 1.195 123.999 122.820 -0.027 0.000 1.884 193 A HA -0.171 4.147 4.320 -0.002 0.000 0.219 193 A C -0.112 177.463 177.584 -0.016 0.000 1.197 193 A CA 2.176 54.201 52.037 -0.020 0.000 0.637 193 A CB -1.869 17.121 19.000 -0.018 0.000 0.827 193 A HN 0.369 nan 8.150 nan 0.000 0.450 194 P HA 0.157 nan 4.420 nan 0.000 0.262 194 P C 1.041 178.333 177.300 -0.015 0.000 1.304 194 P CA 0.063 63.156 63.100 -0.012 0.000 0.859 194 P CB 0.290 31.984 31.700 -0.009 0.000 1.310 195 L N 1.492 122.704 121.223 -0.017 0.000 2.044 195 L HA 0.110 4.449 4.340 -0.002 0.000 0.205 195 L C -0.766 176.091 176.870 -0.022 0.000 1.075 195 L CA 2.070 56.898 54.840 -0.020 0.000 0.747 195 L CB -1.887 40.160 42.059 -0.019 0.000 0.903 195 L HN -0.049 nan 8.230 nan 0.000 0.435 196 P HA -0.122 nan 4.420 nan 0.000 0.216 196 P C -1.387 175.900 177.300 -0.021 0.000 1.153 196 P CA 1.892 64.982 63.100 -0.017 0.000 0.858 196 P CB -1.099 30.594 31.700 -0.012 0.000 0.789 197 P HA -0.098 nan 4.420 nan 0.000 0.218 197 P C 1.394 178.673 177.300 -0.035 0.000 1.149 197 P CA 1.699 64.787 63.100 -0.020 0.000 0.817 197 P CB -0.601 31.091 31.700 -0.013 0.000 0.785 198 A N -0.552 122.242 122.820 -0.044 0.000 1.930 198 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 198 A C 2.167 179.693 177.584 -0.097 0.000 1.175 198 A CA 1.197 53.189 52.037 -0.075 0.000 0.627 198 A CB -1.557 17.402 19.000 -0.068 0.000 0.815 198 A HN 0.105 nan 8.150 nan 0.000 0.443 199 L N -0.799 120.386 121.223 -0.064 0.000 2.046 199 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 199 L C 2.626 179.462 176.870 -0.056 0.000 1.077 199 L CA 1.805 56.610 54.840 -0.058 0.000 0.747 199 L CB -0.582 41.457 42.059 -0.033 0.000 0.896 199 L HN 0.514 nan 8.230 nan 0.000 0.432 200 E N 0.969 121.145 120.200 -0.041 0.000 2.097 200 E HA -0.248 4.100 4.350 -0.002 0.000 0.196 200 E C 2.208 178.788 176.600 -0.034 0.000 1.000 200 E CA 1.526 57.909 56.400 -0.028 0.000 0.804 200 E CB -0.049 29.641 29.700 -0.016 0.000 0.740 200 E HN 0.261 nan 8.360 nan 0.000 0.454 201 R N -0.463 120.001 120.500 -0.060 0.000 2.193 201 R HA -0.042 4.297 4.340 -0.002 0.000 0.229 201 R C 1.903 178.138 176.300 -0.110 0.000 1.110 201 R CA 1.214 57.275 56.100 -0.066 0.000 0.988 201 R CB -0.198 30.034 30.300 -0.115 0.000 0.871 201 R HN 0.286 nan 8.270 nan 0.000 0.458 202 L N -1.054 120.079 121.223 -0.151 0.000 2.607 202 L HA 0.263 4.601 4.340 -0.002 0.000 0.228 202 L C 1.023 177.873 176.870 -0.034 0.000 1.123 202 L CA 0.219 54.974 54.840 -0.141 0.000 0.890 202 L CB 0.623 42.573 42.059 -0.181 0.000 1.103 202 L HN 0.385 nan 8.230 nan 0.000 0.468 203 G N 0.110 108.900 108.800 -0.018 0.000 2.132 203 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.234 203 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.234 203 G C 0.372 175.271 174.900 -0.001 0.000 0.989 203 G CA -0.132 44.969 45.100 0.002 0.000 0.676 203 G HN 0.507 nan 8.290 nan 0.000 0.522 204 G N -1.113 107.679 108.800 -0.013 0.000 2.537 204 G HA2 0.781 4.739 3.960 -0.002 0.000 0.323 204 G HA3 0.781 4.739 3.960 -0.002 0.000 0.323 204 G C -0.527 174.367 174.900 -0.009 0.000 1.207 204 G CA -0.851 44.245 45.100 -0.007 0.000 0.976 204 G HN 0.335 nan 8.290 nan 0.000 0.487 205 R N -0.711 119.786 120.500 -0.004 0.000 2.725 205 R HA 0.382 4.721 4.340 -0.002 0.000 0.277 205 R C -1.250 175.049 176.300 -0.003 0.000 0.987 205 R CA -1.173 54.924 56.100 -0.005 0.000 0.901 205 R CB 1.697 31.995 30.300 -0.003 0.000 1.207 205 R HN 0.445 nan 8.270 nan 0.000 0.463 206 L N 1.681 122.902 121.223 -0.003 0.000 2.418 206 L HA 0.377 4.716 4.340 -0.002 0.000 0.274 206 L C 0.684 177.555 176.870 0.002 0.000 1.135 206 L CA 0.604 55.444 54.840 -0.000 0.000 0.870 206 L CB 0.684 42.742 42.059 -0.002 0.000 1.154 206 L HN 0.795 nan 8.230 nan 0.000 0.462 207 G N 4.082 112.885 108.800 0.005 0.000 2.582 207 G HA2 0.273 4.232 3.960 -0.002 0.000 0.232 207 G HA3 0.273 4.232 3.960 -0.002 0.000 0.232 207 G C -0.583 174.323 174.900 0.011 0.000 1.458 207 G CA -0.290 44.813 45.100 0.005 0.000 1.062 207 G HN 0.804 nan 8.290 nan 0.000 0.566 208 E N -1.556 118.652 120.200 0.014 0.000 2.408 208 E HA 0.329 4.678 4.350 -0.002 0.000 0.259 208 E C -1.033 175.589 176.600 0.037 0.000 1.110 208 E CA -0.554 55.859 56.400 0.023 0.000 0.929 208 E CB 1.260 30.973 29.700 0.023 0.000 0.971 208 E HN 0.048 nan 8.360 nan 0.000 0.438 209 V N 3.131 123.074 119.914 0.048 0.000 2.326 209 V HA 0.146 4.265 4.120 -0.002 0.000 0.281 209 V C -0.591 175.565 176.094 0.103 0.000 1.015 209 V CA -0.831 61.516 62.300 0.077 0.000 0.823 209 V CB 0.860 32.724 31.823 0.068 0.000 1.009 209 V HN 0.568 nan 8.190 nan 0.000 0.436 210 L N 5.674 126.958 121.223 0.101 0.000 2.260 210 L HA 0.764 5.102 4.340 -0.002 0.000 0.289 210 L C 0.529 177.439 176.870 0.066 0.000 1.057 210 L CA 0.125 55.011 54.840 0.077 0.000 0.811 210 L CB 0.847 42.942 42.059 0.060 0.000 1.184 210 L HN 0.688 nan 8.230 nan 0.000 0.429 211 A N 6.324 129.164 122.820 0.033 0.000 2.309 211 A HA 0.722 5.040 4.320 -0.002 0.000 0.298 211 A C -0.831 176.686 177.584 -0.112 0.000 1.165 211 A CA -0.414 51.547 52.037 -0.125 0.000 0.821 211 A CB 0.357 19.314 19.000 -0.072 0.000 1.102 211 A HN 0.899 nan 8.150 nan 0.000 0.500 212 L N -0.573 120.549 121.223 -0.168 0.000 2.568 212 L HA 0.735 5.074 4.340 -0.002 0.000 0.257 212 L C -0.720 176.085 176.870 -0.108 0.000 1.024 212 L CA -0.712 54.071 54.840 -0.095 0.000 0.854 212 L CB 1.872 43.902 42.059 -0.049 0.000 1.460 212 L HN 0.677 nan 8.230 nan 0.000 0.409 213 Q N 1.308 121.067 119.800 -0.068 0.000 2.331 213 Q HA 0.573 4.912 4.340 -0.002 0.000 0.267 213 Q C -1.182 174.789 176.000 -0.048 0.000 1.006 213 Q CA -0.734 55.033 55.803 -0.061 0.000 0.818 213 Q CB 1.655 30.365 28.738 -0.047 0.000 1.276 213 Q HN 0.808 nan 8.270 nan 0.000 0.450 214 L N 6.379 127.572 121.223 -0.051 0.000 2.514 214 L HA 0.006 4.345 4.340 -0.002 0.000 0.280 214 L C -1.293 175.549 176.870 -0.047 0.000 1.223 214 L CA -0.753 54.058 54.840 -0.048 0.000 0.864 214 L CB 0.434 42.459 42.059 -0.057 0.000 1.118 214 L HN 0.691 nan 8.230 nan 0.000 0.494 215 P HA -0.105 nan 4.420 nan 0.000 0.219 215 P C 1.364 178.634 177.300 -0.051 0.000 1.150 215 P CA 1.275 64.349 63.100 -0.043 0.000 0.814 215 P CB 0.423 32.099 31.700 -0.040 0.000 0.787 216 L N -0.589 120.596 121.223 -0.064 0.000 2.425 216 L HA 0.092 4.430 4.340 -0.002 0.000 0.215 216 L C 2.575 179.405 176.870 -0.067 0.000 1.065 216 L CA 1.169 55.967 54.840 -0.070 0.000 0.842 216 L CB -0.589 41.416 42.059 -0.090 0.000 1.033 216 L HN 0.023 nan 8.230 nan 0.000 0.474 217 S N -0.764 114.895 115.700 -0.068 0.000 2.492 217 S HA 0.155 4.623 4.470 -0.002 0.000 0.218 217 S C 1.678 176.247 174.600 -0.052 0.000 1.016 217 S CA 0.575 58.736 58.200 -0.065 0.000 0.916 217 S CB 0.555 63.708 63.200 -0.078 0.000 0.791 217 S HN 0.442 nan 8.310 nan 0.000 0.513 218 G N 1.151 109.921 108.800 -0.049 0.000 2.184 218 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.264 218 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.264 218 G C -0.206 174.669 174.900 -0.042 0.000 0.975 218 G CA 0.386 45.461 45.100 -0.041 0.000 0.642 218 G HN 0.648 nan 8.290 nan 0.000 0.536 219 E N 0.648 120.820 120.200 -0.047 0.000 2.392 219 E HA 0.479 4.828 4.350 -0.002 0.000 0.264 219 E C 0.904 177.473 176.600 -0.051 0.000 1.024 219 E CA 0.113 56.487 56.400 -0.044 0.000 0.903 219 E CB 0.738 30.411 29.700 -0.046 0.000 0.963 219 E HN 0.665 nan 8.360 nan 0.000 0.432 220 A N 4.019 126.810 122.820 -0.048 0.000 2.425 220 A HA 0.299 4.618 4.320 -0.002 0.000 0.249 220 A C -0.060 177.466 177.584 -0.096 0.000 1.084 220 A CA -0.166 51.819 52.037 -0.087 0.000 0.781 220 A CB 0.448 19.412 19.000 -0.060 0.000 1.019 220 A HN 0.438 nan 8.150 nan 0.000 0.490 221 R N 0.360 120.745 120.500 -0.191 0.000 2.808 221 R HA 0.548 4.887 4.340 -0.002 0.000 0.272 221 R C -1.622 174.477 176.300 -0.335 0.000 0.995 221 R CA -0.667 55.352 56.100 -0.134 0.000 0.917 221 R CB 1.659 31.925 30.300 -0.058 0.000 1.217 221 R HN 0.918 nan 8.270 nan 0.000 0.471 222 H N 0.353 119.438 119.070 0.025 0.000 2.782 222 H HA 0.433 4.988 4.556 -0.002 0.000 0.347 222 H C -0.611 174.741 175.328 0.040 0.000 1.038 222 H CA -0.499 55.567 56.048 0.029 0.000 1.255 222 H CB 1.843 31.618 29.762 0.023 0.000 1.623 222 H HN 0.129 nan 8.280 nan 0.000 0.525 223 L N 3.795 125.105 121.223 0.144 0.000 2.255 223 L HA 0.354 4.693 4.340 -0.002 0.000 0.289 223 L C -0.492 176.448 176.870 0.116 0.000 1.046 223 L CA -0.904 54.010 54.840 0.123 0.000 0.816 223 L CB 0.853 42.980 42.059 0.114 0.000 1.197 223 L HN 0.348 nan 8.230 nan 0.000 0.427 224 V N 4.961 124.936 119.914 0.102 0.000 2.348 224 V HA 0.209 4.328 4.120 -0.002 0.000 0.270 224 V C 0.368 176.500 176.094 0.063 0.000 1.037 224 V CA -0.515 61.828 62.300 0.072 0.000 0.872 224 V CB 1.655 33.509 31.823 0.052 0.000 1.002 224 V HN 0.393 nan 8.190 nan 0.000 0.464 225 V N 7.165 127.109 119.914 0.050 0.000 2.465 225 V HA 0.412 4.530 4.120 -0.002 0.000 0.279 225 V C 0.013 176.121 176.094 0.025 0.000 1.045 225 V CA -0.399 61.922 62.300 0.037 0.000 0.938 225 V CB 1.420 33.255 31.823 0.020 0.000 0.986 225 V HN 0.622 nan 8.190 nan 0.000 0.467 226 L N 4.940 126.178 121.223 0.026 0.000 2.305 226 L HA 0.572 4.911 4.340 -0.002 0.000 0.284 226 L C 0.011 176.890 176.870 0.015 0.000 1.013 226 L CA -0.526 54.326 54.840 0.020 0.000 0.819 226 L CB 1.518 43.593 42.059 0.026 0.000 1.227 226 L HN 0.542 nan 8.230 nan 0.000 0.417 227 E N 2.521 122.725 120.200 0.007 0.000 2.216 227 E HA 0.247 4.596 4.350 -0.002 0.000 0.279 227 E C -0.748 175.858 176.600 0.010 0.000 0.997 227 E CA -0.864 55.538 56.400 0.004 0.000 0.817 227 E CB 2.533 32.231 29.700 -0.003 0.000 1.096 227 E HN 0.189 nan 8.360 nan 0.000 0.393 228 K N 1.260 121.670 120.400 0.016 0.000 2.264 228 K HA 0.158 4.477 4.320 -0.002 0.000 0.277 228 K C 0.383 176.992 176.600 0.016 0.000 1.067 228 K CA 0.016 56.317 56.287 0.023 0.000 0.900 228 K CB 0.872 33.397 32.500 0.040 0.000 1.124 228 K HN 0.362 nan 8.250 nan 0.000 0.469 229 T N 1.334 115.895 114.554 0.012 0.000 2.978 229 T HA 0.494 4.843 4.350 -0.002 0.000 0.248 229 T C -0.421 174.285 174.700 0.010 0.000 1.018 229 T CA 0.497 62.602 62.100 0.008 0.000 1.026 229 T CB 0.232 69.102 68.868 0.004 0.000 1.032 229 T HN 0.613 nan 8.240 nan 0.000 0.485 230 A N 1.315 124.143 122.820 0.013 0.000 2.594 230 A HA 0.789 5.108 4.320 -0.002 0.000 0.291 230 A C -3.031 174.565 177.584 0.020 0.000 1.105 230 A CA -1.618 50.428 52.037 0.015 0.000 0.694 230 A CB 0.852 19.860 19.000 0.014 0.000 1.291 230 A HN 0.059 nan 8.150 nan 0.000 0.410 231 P HA 0.255 nan 4.420 nan 0.000 0.268 231 P C -0.296 177.025 177.300 0.034 0.000 1.205 231 P CA 0.384 63.499 63.100 0.026 0.000 0.771 231 P CB 0.463 32.175 31.700 0.021 0.000 0.858 232 T N 5.557 120.135 114.554 0.040 0.000 2.834 232 T HA 0.196 4.545 4.350 -0.002 0.000 0.298 232 T C -2.007 172.745 174.700 0.086 0.000 0.966 232 T CA -0.727 61.412 62.100 0.065 0.000 1.141 232 T CB -0.433 68.469 68.868 0.057 0.000 0.905 232 T HN 0.296 nan 8.240 nan 0.000 0.535 233 P HA 0.117 nan 4.420 nan 0.000 0.269 233 P C -1.622 175.705 177.300 0.044 0.000 1.215 233 P CA -1.387 61.771 63.100 0.097 0.000 0.780 233 P CB 0.117 31.903 31.700 0.143 0.000 0.898 234 P HA -0.130 nan 4.420 nan 0.000 0.228 234 P C 0.897 178.105 177.300 -0.153 0.000 1.151 234 P CA 1.064 64.126 63.100 -0.064 0.000 0.770 234 P CB -0.269 31.397 31.700 -0.057 0.000 0.786 235 A N -1.486 121.150 122.820 -0.306 0.000 2.070 235 A HA -0.095 4.223 4.320 -0.002 0.000 0.220 235 A C 0.516 177.699 177.584 -0.669 0.000 1.159 235 A CA 0.966 52.657 52.037 -0.577 0.000 0.656 235 A CB -0.954 17.524 19.000 -0.870 0.000 0.800 235 A HN 0.159 nan 8.150 nan 0.000 0.453 236 Y N -0.648 119.635 120.300 -0.030 0.000 2.468 236 Y HA 0.505 5.054 4.550 -0.002 0.000 0.342 236 Y C -2.342 173.521 175.900 -0.063 0.000 1.021 236 Y CA -3.399 54.679 58.100 -0.037 0.000 1.079 236 Y CB 1.072 39.514 38.460 -0.030 0.000 1.226 236 Y HN -0.014 nan 8.280 nan 0.000 0.460 237 P HA 0.304 nan 4.420 nan 0.000 0.276 237 P C -0.506 176.837 177.300 0.071 0.000 1.244 237 P CA -0.521 62.654 63.100 0.126 0.000 0.801 237 P CB 1.347 33.067 31.700 0.032 0.000 1.006 238 R N 0.353 120.917 120.500 0.106 0.000 2.668 238 R HA 0.305 4.644 4.340 -0.002 0.000 0.268 238 R C 0.980 177.298 176.300 0.030 0.000 1.232 238 R CA -0.544 55.581 56.100 0.041 0.000 1.166 238 R CB 0.209 30.550 30.300 0.067 0.000 1.179 238 R HN 0.441 nan 8.270 nan 0.000 0.606 239 R N 0.888 121.399 120.500 0.019 0.000 2.738 239 R HA 0.089 4.428 4.340 -0.002 0.000 0.268 239 R C -2.156 174.159 176.300 0.026 0.000 1.062 239 R CA -1.361 54.747 56.100 0.014 0.000 1.158 239 R CB -0.073 30.231 30.300 0.007 0.000 1.046 239 R HN 0.332 nan 8.270 nan 0.000 0.493 240 P HA -0.108 nan 4.420 nan 0.000 0.260 240 P C 0.476 177.793 177.300 0.029 0.000 1.172 240 P CA 1.411 64.523 63.100 0.020 0.000 0.760 240 P CB 0.453 32.156 31.700 0.005 0.000 0.773 241 G N 1.620 110.441 108.800 0.035 0.000 2.253 241 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.251 241 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.251 241 G C 1.032 175.963 174.900 0.052 0.000 0.998 241 G CA 0.257 45.378 45.100 0.035 0.000 0.621 241 G HN 0.400 nan 8.290 nan 0.000 0.524 242 V N 1.894 121.853 119.914 0.075 0.000 2.323 242 V HA -0.065 4.054 4.120 -0.002 0.000 0.244 242 V C 0.685 176.858 176.094 0.132 0.000 1.041 242 V CA 2.650 65.030 62.300 0.133 0.000 1.025 242 V CB -1.047 30.847 31.823 0.119 0.000 0.656 242 V HN 0.367 nan 8.190 nan 0.000 0.451 243 P HA -0.198 nan 4.420 nan 0.000 0.216 243 P C 1.665 178.996 177.300 0.051 0.000 1.150 243 P CA 1.546 64.697 63.100 0.084 0.000 0.843 243 P CB 0.054 31.796 31.700 0.069 0.000 0.787 244 E N -0.341 119.877 120.200 0.030 0.000 2.107 244 E HA -0.154 4.194 4.350 -0.002 0.000 0.191 244 E C 2.006 178.577 176.600 -0.049 0.000 0.982 244 E CA 0.767 57.167 56.400 -0.001 0.000 0.809 244 E CB -0.018 29.683 29.700 0.002 0.000 0.756 244 E HN 0.144 nan 8.360 nan 0.000 0.459 245 R N -0.705 119.745 120.500 -0.083 0.000 2.093 245 R HA 0.010 4.349 4.340 -0.002 0.000 0.224 245 R C 0.490 176.461 176.300 -0.549 0.000 1.101 245 R CA 0.791 56.719 56.100 -0.287 0.000 0.979 245 R CB 0.117 30.247 30.300 -0.285 0.000 0.877 245 R HN 0.238 nan 8.270 nan 0.000 0.441 246 H N 0.186 119.269 119.070 0.021 0.000 2.380 246 H HA 0.302 4.856 4.556 -0.002 0.000 0.231 246 H C -2.423 172.921 175.328 0.027 0.000 1.415 246 H CA -2.239 53.822 56.048 0.023 0.000 1.433 246 H CB 0.905 30.683 29.762 0.026 0.000 1.544 246 H HN 0.045 nan 8.280 nan 0.000 0.503 247 P HA 0.029 nan 4.420 nan 0.000 0.270 247 P C 1.342 178.677 177.300 0.058 0.000 1.223 247 P CA -0.361 62.772 63.100 0.054 0.000 0.785 247 P CB 1.541 33.253 31.700 0.020 0.000 0.923 248 L N -0.123 121.118 121.223 0.030 0.000 2.275 248 L HA -0.047 4.291 4.340 -0.002 0.000 0.215 248 L C 1.050 177.923 176.870 0.003 0.000 1.119 248 L CA 1.025 55.871 54.840 0.010 0.000 0.790 248 L CB -0.409 41.618 42.059 -0.054 0.000 0.919 248 L HN 0.562 nan 8.230 nan 0.000 0.443 249 c N 0.000 118.601 118.600 0.002 0.000 2.653 249 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 249 c CA 0.000 56.329 56.329 0.001 0.000 1.963 249 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568