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_B DATA FIRST_RESID 1 DATA SEQUENCE MFXGKHPGGL SERGRALLLE GGKALGLDLK PHLEAFSRLY ALLQEAXXXX DATA SEQUENCE XXXXXXXEEE 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 0.000 176.165 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.075 55.300 -0.375 0.000 0.988 1 M CB 0.000 32.096 32.600 -0.839 0.000 1.302 5 K N 0.407 120.857 120.400 0.083 0.000 2.258 5 K HA 0.631 4.950 4.320 -0.002 0.000 0.236 5 K C -1.135 175.552 176.600 0.145 0.000 1.008 5 K CA -1.070 55.278 56.287 0.103 0.000 0.869 5 K CB 2.202 34.746 32.500 0.073 0.000 1.171 5 K HN 0.560 nan 8.250 nan 0.000 0.447 6 H N 1.892 121.002 119.070 0.066 0.000 2.877 6 H HA 0.172 4.727 4.556 -0.002 0.000 0.347 6 H C -2.039 173.339 175.328 0.083 0.000 1.042 6 H CA -1.529 54.564 56.048 0.075 0.000 1.276 6 H CB 2.030 31.848 29.762 0.093 0.000 1.681 6 H HN 0.440 nan 8.280 nan 0.000 0.521 7 P HA 0.094 nan 4.420 nan 0.000 0.220 7 P C 0.496 177.925 177.300 0.215 0.000 1.152 7 P CA 0.577 63.721 63.100 0.073 0.000 0.812 7 P CB 0.728 32.410 31.700 -0.029 0.000 0.792 8 G N -0.741 108.323 108.800 0.439 0.000 3.881 8 G HA2 0.544 4.503 3.960 -0.002 0.000 0.319 8 G HA3 0.544 4.503 3.960 -0.002 0.000 0.319 8 G C -0.289 174.829 174.900 0.364 0.000 1.472 8 G CA 0.114 45.425 45.100 0.352 0.000 0.851 8 G HN 0.544 nan 8.290 nan 0.000 0.495 9 G N 0.120 109.061 108.800 0.234 0.000 2.341 9 G HA2 0.297 4.256 3.960 -0.002 0.000 0.293 9 G HA3 0.297 4.256 3.960 -0.002 0.000 0.293 9 G C -0.869 174.021 174.900 -0.017 0.000 1.298 9 G CA -1.154 43.875 45.100 -0.118 0.000 0.868 9 G HN 0.541 nan 8.290 nan 0.000 0.540 10 L N 1.575 122.739 121.223 -0.099 0.000 2.453 10 L HA 0.377 4.716 4.340 -0.002 0.000 0.272 10 L C 1.684 178.510 176.870 -0.074 0.000 1.182 10 L CA -0.024 54.731 54.840 -0.141 0.000 0.858 10 L CB 0.949 42.947 42.059 -0.101 0.000 1.120 10 L HN 0.839 nan 8.230 nan 0.000 0.474 11 S N 1.414 117.097 115.700 -0.027 0.000 2.617 11 S HA 0.022 4.491 4.470 -0.002 0.000 0.259 11 S C 0.968 175.595 174.600 0.046 0.000 1.301 11 S CA -0.352 57.883 58.200 0.058 0.000 0.984 11 S CB 1.034 64.258 63.200 0.040 0.000 0.954 11 S HN 0.765 nan 8.310 nan 0.000 0.572 12 E N 0.476 120.730 120.200 0.090 0.000 2.085 12 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 12 E C 2.279 178.927 176.600 0.080 0.000 0.994 12 E CA 1.175 57.643 56.400 0.113 0.000 0.801 12 E CB -0.117 29.677 29.700 0.157 0.000 0.743 12 E HN 0.736 nan 8.360 nan 0.000 0.453 13 R N -0.376 120.148 120.500 0.041 0.000 2.075 13 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 13 R C 2.369 178.566 176.300 -0.171 0.000 1.126 13 R CA 1.459 57.499 56.100 -0.100 0.000 0.963 13 R CB -0.480 29.786 30.300 -0.056 0.000 0.858 13 R HN 0.219 nan 8.270 nan 0.000 0.435 14 G N 0.542 109.264 108.800 -0.129 0.000 2.418 14 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 14 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 14 G C 1.390 176.214 174.900 -0.127 0.000 1.158 14 G CA 0.622 45.621 45.100 -0.169 0.000 0.771 14 G HN 0.306 nan 8.290 nan 0.000 0.545 15 R N 0.608 121.064 120.500 -0.074 0.000 2.083 15 R HA 0.007 4.346 4.340 -0.002 0.000 0.237 15 R C 3.031 179.295 176.300 -0.061 0.000 1.137 15 R CA 1.359 57.438 56.100 -0.035 0.000 0.951 15 R CB -0.449 29.858 30.300 0.012 0.000 0.851 15 R HN 0.337 nan 8.270 nan 0.000 0.434 16 A N 1.093 123.855 122.820 -0.096 0.000 1.902 16 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 16 A C 2.191 179.654 177.584 -0.201 0.000 1.181 16 A CA 1.228 53.173 52.037 -0.152 0.000 0.623 16 A CB -0.580 18.214 19.000 -0.344 0.000 0.818 16 A HN 0.189 nan 8.150 nan 0.000 0.443 17 L N -1.205 119.878 121.223 -0.233 0.000 2.017 17 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 17 L C 2.567 179.357 176.870 -0.135 0.000 1.073 17 L CA 1.296 56.019 54.840 -0.195 0.000 0.745 17 L CB -0.551 41.392 42.059 -0.192 0.000 0.894 17 L HN 0.466 nan 8.230 nan 0.000 0.432 18 L N -0.196 120.958 121.223 -0.115 0.000 2.012 18 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 18 L C 2.331 179.145 176.870 -0.093 0.000 1.073 18 L CA 1.749 56.526 54.840 -0.105 0.000 0.748 18 L CB -0.418 41.584 42.059 -0.094 0.000 0.891 18 L HN 0.106 nan 8.230 nan 0.000 0.431 19 L N -0.891 120.293 121.223 -0.065 0.000 2.046 19 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 19 L C 2.519 179.365 176.870 -0.039 0.000 1.077 19 L CA 1.577 56.395 54.840 -0.036 0.000 0.747 19 L CB -0.649 41.405 42.059 -0.009 0.000 0.896 19 L HN 0.360 nan 8.230 nan 0.000 0.432 20 E N 0.010 120.175 120.200 -0.058 0.000 2.072 20 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 20 E C 2.230 178.799 176.600 -0.051 0.000 0.985 20 E CA 1.063 57.432 56.400 -0.052 0.000 0.801 20 E CB -0.301 29.355 29.700 -0.074 0.000 0.750 20 E HN 0.546 nan 8.360 nan 0.000 0.452 21 G N 0.859 109.618 108.800 -0.068 0.000 2.408 21 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 21 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 21 G C 1.577 176.446 174.900 -0.052 0.000 1.150 21 G CA 0.726 45.788 45.100 -0.064 0.000 0.776 21 G HN 0.371 nan 8.290 nan 0.000 0.542 22 G N 0.799 109.565 108.800 -0.056 0.000 2.446 22 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 22 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 22 G C 1.800 176.691 174.900 -0.014 0.000 1.168 22 G CA 1.160 46.238 45.100 -0.038 0.000 0.771 22 G HN 0.462 nan 8.290 nan 0.000 0.551 23 K N 0.493 120.886 120.400 -0.012 0.000 2.097 23 K HA 0.016 4.335 4.320 -0.002 0.000 0.206 23 K C 2.933 179.531 176.600 -0.003 0.000 1.049 23 K CA 0.896 57.182 56.287 -0.001 0.000 0.933 23 K CB -0.224 32.276 32.500 0.000 0.000 0.717 23 K HN 0.279 nan 8.250 nan 0.000 0.442 24 A N 1.240 124.052 122.820 -0.013 0.000 1.978 24 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 24 A C 1.957 179.537 177.584 -0.007 0.000 1.170 24 A CA 1.269 53.298 52.037 -0.012 0.000 0.636 24 A CB -0.505 18.482 19.000 -0.023 0.000 0.810 24 A HN 0.198 nan 8.150 nan 0.000 0.448 25 L N -1.738 119.481 121.223 -0.007 0.000 2.478 25 L HA 0.134 4.472 4.340 -0.002 0.000 0.223 25 L C 1.737 178.615 176.870 0.014 0.000 1.140 25 L CA 0.637 55.478 54.840 0.002 0.000 0.842 25 L CB -0.195 41.863 42.059 -0.001 0.000 0.953 25 L HN 0.618 nan 8.230 nan 0.000 0.452 26 G N 0.086 108.895 108.800 0.014 0.000 2.159 26 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.227 26 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.227 26 G C 0.020 174.938 174.900 0.031 0.000 0.986 26 G CA -0.382 44.732 45.100 0.023 0.000 0.651 26 G HN 0.180 nan 8.290 nan 0.000 0.523 27 L N 0.677 121.917 121.223 0.028 0.000 2.331 27 L HA 0.633 4.972 4.340 -0.002 0.000 0.275 27 L C -0.487 176.410 176.870 0.045 0.000 1.022 27 L CA -1.059 53.807 54.840 0.043 0.000 0.812 27 L CB 1.698 43.783 42.059 0.043 0.000 1.257 27 L HN 0.090 nan 8.230 nan 0.000 0.435 28 D N 2.689 123.126 120.400 0.062 0.000 2.443 28 D HA 0.250 4.889 4.640 -0.002 0.000 0.221 28 D C 0.339 176.695 176.300 0.092 0.000 1.097 28 D CA -0.162 53.871 54.000 0.055 0.000 0.865 28 D CB 1.022 41.845 40.800 0.038 0.000 1.034 28 D HN 0.407 nan 8.370 nan 0.000 0.511 29 L N 3.284 124.560 121.223 0.089 0.000 2.611 29 L HA 0.129 4.468 4.340 -0.002 0.000 0.229 29 L C 1.995 178.928 176.870 0.104 0.000 1.137 29 L CA -0.024 54.912 54.840 0.161 0.000 0.901 29 L CB 0.045 42.162 42.059 0.095 0.000 1.098 29 L HN 0.247 nan 8.230 nan 0.000 0.456 30 K N 0.771 121.191 120.400 0.033 0.000 2.063 30 K HA -0.156 4.162 4.320 -0.002 0.000 0.208 30 K C -0.521 176.048 176.600 -0.052 0.000 1.048 30 K CA 1.371 57.660 56.287 0.003 0.000 0.928 30 K CB -0.897 31.600 32.500 -0.004 0.000 0.713 30 K HN 0.250 nan 8.250 nan 0.000 0.442 31 P HA -0.117 nan 4.420 nan 0.000 0.226 31 P C 0.294 177.368 177.300 -0.377 0.000 1.153 31 P CA 1.135 64.036 63.100 -0.331 0.000 0.777 31 P CB 0.190 31.570 31.700 -0.532 0.000 0.794 32 H N -2.282 116.825 119.070 0.061 0.000 2.755 32 H HA 0.266 4.821 4.556 -0.002 0.000 0.273 32 H C 1.784 177.196 175.328 0.140 0.000 1.055 32 H CA -0.143 55.948 56.048 0.071 0.000 1.191 32 H CB -0.109 29.742 29.762 0.148 0.000 1.536 32 H HN 0.137 nan 8.280 nan 0.000 0.529 33 L N 0.649 121.984 121.223 0.187 0.000 2.042 33 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 33 L C 2.281 179.228 176.870 0.129 0.000 1.076 33 L CA 1.325 56.266 54.840 0.168 0.000 0.749 33 L CB 0.016 42.129 42.059 0.091 0.000 0.893 33 L HN 0.165 nan 8.230 nan 0.000 0.432 34 E N -0.017 120.225 120.200 0.071 0.000 2.072 34 E HA -0.157 4.191 4.350 -0.002 0.000 0.191 34 E C 2.279 178.886 176.600 0.012 0.000 0.985 34 E CA 1.275 57.699 56.400 0.040 0.000 0.801 34 E CB -0.307 29.408 29.700 0.024 0.000 0.750 34 E HN 0.466 nan 8.360 nan 0.000 0.452 35 A N 0.817 123.615 122.820 -0.036 0.000 1.877 35 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 35 A C 2.066 179.514 177.584 -0.226 0.000 1.186 35 A CA 1.257 53.196 52.037 -0.164 0.000 0.620 35 A CB -0.856 17.980 19.000 -0.273 0.000 0.822 35 A HN 0.155 nan 8.150 nan 0.000 0.443 36 F N 0.004 119.881 119.950 -0.121 0.000 2.234 36 F HA -0.094 4.432 4.527 -0.002 0.000 0.299 36 F C 2.942 178.758 175.800 0.026 0.000 1.087 36 F CA 1.372 59.222 58.000 -0.250 0.000 1.340 36 F CB -0.484 38.277 39.000 -0.400 0.000 1.031 36 F HN 0.260 nan 8.300 nan 0.000 0.500 37 S N -0.005 115.826 115.700 0.218 0.000 2.368 37 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 37 S C 2.264 176.973 174.600 0.181 0.000 1.029 37 S CA 1.112 59.423 58.200 0.185 0.000 0.988 37 S CB -0.118 63.103 63.200 0.036 0.000 0.838 37 S HN 0.300 nan 8.310 nan 0.000 0.462 38 R N 0.083 120.642 120.500 0.098 0.000 2.096 38 R HA -0.036 4.303 4.340 -0.002 0.000 0.235 38 R C 2.277 178.644 176.300 0.112 0.000 1.127 38 R CA 1.448 57.592 56.100 0.072 0.000 0.968 38 R CB -0.533 29.771 30.300 0.007 0.000 0.861 38 R HN 0.370 nan 8.270 nan 0.000 0.440 39 L N 0.022 121.336 121.223 0.150 0.000 2.056 39 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 39 L C 2.086 179.222 176.870 0.444 0.000 1.078 39 L CA 1.621 56.605 54.840 0.240 0.000 0.749 39 L CB -0.701 41.479 42.059 0.202 0.000 0.901 39 L HN 0.113 nan 8.230 nan 0.000 0.433 40 Y N 0.391 120.965 120.300 0.457 0.000 2.128 40 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 40 Y C 2.378 178.399 175.900 0.202 0.000 1.154 40 Y CA 1.826 60.137 58.100 0.353 0.000 1.149 40 Y CB -0.740 37.903 38.460 0.305 0.000 0.976 40 Y HN 0.239 nan 8.280 nan 0.000 0.505 41 A N 0.555 123.416 122.820 0.068 0.000 1.883 41 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 41 A C 2.335 179.895 177.584 -0.040 0.000 1.186 41 A CA 2.040 54.047 52.037 -0.051 0.000 0.624 41 A CB -1.259 17.779 19.000 0.065 0.000 0.822 41 A HN 0.572 nan 8.150 nan 0.000 0.444 42 L N -0.833 120.423 121.223 0.054 0.000 2.042 42 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 42 L C 2.593 179.620 176.870 0.261 0.000 1.076 42 L CA 1.140 56.047 54.840 0.111 0.000 0.749 42 L CB -0.573 41.491 42.059 0.009 0.000 0.893 42 L HN 0.377 nan 8.230 nan 0.000 0.432 43 L N -1.005 120.360 121.223 0.236 0.000 2.017 43 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 43 L C 2.863 179.684 176.870 -0.082 0.000 1.073 43 L CA 1.046 55.953 54.840 0.112 0.000 0.745 43 L CB -0.519 41.575 42.059 0.058 0.000 0.894 43 L HN 0.307 nan 8.230 nan 0.000 0.432 44 Q N -0.067 119.592 119.800 -0.234 0.000 2.124 44 Q HA -0.253 4.085 4.340 -0.002 0.000 0.202 44 Q C 2.046 177.986 176.000 -0.101 0.000 0.977 44 Q CA 1.858 57.520 55.803 -0.236 0.000 0.850 44 Q CB -0.252 28.271 28.738 -0.358 0.000 0.901 44 Q HN 0.645 nan 8.270 nan 0.000 0.429 45 E N 0.122 120.292 120.200 -0.050 0.000 2.150 45 E HA -0.001 4.348 4.350 -0.002 0.000 0.193 45 E C 0.508 177.121 176.600 0.022 0.000 0.985 45 E CA 0.573 56.971 56.400 -0.003 0.000 0.814 45 E CB 0.108 29.817 29.700 0.016 0.000 0.752 45 E HN 0.176 nan 8.360 nan 0.000 0.466 59 E N 1.891 122.108 120.200 0.029 0.000 2.077 59 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 59 E C 1.887 178.367 176.600 -0.199 0.000 0.989 59 E CA 1.549 57.862 56.400 -0.146 0.000 0.800 59 E CB 0.188 29.739 29.700 -0.247 0.000 0.746 59 E HN 0.199 nan 8.360 nan 0.000 0.452 60 E N -0.211 119.906 120.200 -0.139 0.000 2.077 60 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 60 E C 2.077 178.587 176.600 -0.149 0.000 0.989 60 E CA 1.166 57.478 56.400 -0.146 0.000 0.800 60 E CB 0.158 29.791 29.700 -0.112 0.000 0.746 60 E HN 0.149 nan 8.360 nan 0.000 0.452 61 V N 0.581 120.429 119.914 -0.111 0.000 2.287 61 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 61 V C 2.446 178.468 176.094 -0.121 0.000 1.053 61 V CA 1.549 63.782 62.300 -0.111 0.000 1.027 61 V CB -0.326 31.465 31.823 -0.053 0.000 0.646 61 V HN 0.216 nan 8.190 nan 0.000 0.447 62 V N -0.395 119.445 119.914 -0.124 0.000 2.255 62 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 62 V C 2.434 178.186 176.094 -0.570 0.000 1.051 62 V CA 2.045 64.170 62.300 -0.291 0.000 1.018 62 V CB -0.552 31.133 31.823 -0.229 0.000 0.641 62 V HN 0.406 nan 8.190 nan 0.000 0.445 63 V N -0.125 119.524 119.914 -0.442 0.000 2.380 63 V HA -0.280 3.838 4.120 -0.002 0.000 0.251 63 V C 2.634 178.621 176.094 -0.178 0.000 1.063 63 V CA 1.820 63.948 62.300 -0.286 0.000 1.055 63 V CB -0.768 30.946 31.823 -0.182 0.000 0.657 63 V HN 0.487 nan 8.190 nan 0.000 0.455 64 K N -0.787 119.490 120.400 -0.205 0.000 2.103 64 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 64 K C 2.032 178.509 176.600 -0.205 0.000 1.048 64 K CA 1.512 57.680 56.287 -0.198 0.000 0.930 64 K CB -0.806 31.533 32.500 -0.268 0.000 0.716 64 K HN 0.573 nan 8.250 nan 0.000 0.444 65 H N -0.603 118.319 119.070 -0.246 0.000 2.389 65 H HA -0.041 4.514 4.556 -0.002 0.000 0.299 65 H C 2.047 177.390 175.328 0.025 0.000 1.081 65 H CA 1.117 57.008 56.048 -0.261 0.000 1.345 65 H CB -0.091 29.297 29.762 -0.624 0.000 1.393 65 H HN 0.069 nan 8.280 nan 0.000 0.520 66 F N 0.909 120.905 119.950 0.077 0.000 2.069 66 F HA -0.163 4.362 4.527 -0.003 0.000 0.298 66 F C 2.737 178.512 175.800 -0.041 0.000 1.113 66 F CA 0.722 58.762 58.000 0.067 0.000 1.214 66 F CB -1.207 37.694 39.000 -0.165 0.000 0.978 66 F HN 0.033 nan 8.300 nan 0.000 0.474 67 L N -0.510 120.769 121.223 0.094 0.000 2.093 67 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 67 L C 2.148 179.025 176.870 0.011 0.000 1.085 67 L CA 1.502 56.342 54.840 0.000 0.000 0.755 67 L CB -0.656 41.374 42.059 -0.048 0.000 0.904 67 L HN 0.076 nan 8.230 nan 0.000 0.435 68 D N -0.388 120.014 120.400 0.003 0.000 2.123 68 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 68 D C 2.236 178.568 176.300 0.053 0.000 0.992 68 D CA 1.436 55.435 54.000 -0.001 0.000 0.833 68 D CB 0.174 40.944 40.800 -0.050 0.000 0.954 68 D HN 0.078 nan 8.370 nan 0.000 0.455 69 S N -0.597 115.180 115.700 0.128 0.000 2.368 69 S HA -0.086 4.383 4.470 -0.002 0.000 0.225 69 S C 1.969 176.599 174.600 0.050 0.000 1.030 69 S CA 0.626 58.912 58.200 0.144 0.000 0.999 69 S CB -0.258 63.123 63.200 0.301 0.000 0.844 69 S HN 0.333 nan 8.310 nan 0.000 0.459 70 L N 1.751 123.003 121.223 0.048 0.000 2.465 70 L HA -0.044 4.295 4.340 -0.002 0.000 0.224 70 L C 2.635 179.502 176.870 -0.006 0.000 1.145 70 L CA 1.135 55.973 54.840 -0.004 0.000 0.834 70 L CB -1.077 40.976 42.059 -0.010 0.000 0.944 70 L HN 0.464 nan 8.230 nan 0.000 0.451 71 T N -2.509 112.052 114.554 0.010 0.000 2.946 71 T HA -0.179 4.170 4.350 -0.002 0.000 0.271 71 T C 1.755 176.488 174.700 0.054 0.000 1.104 71 T CA 0.797 62.912 62.100 0.025 0.000 1.114 71 T CB -0.428 68.451 68.868 0.019 0.000 0.867 71 T HN 0.301 nan 8.240 nan 0.000 0.513 72 L N -0.001 121.241 121.223 0.031 0.000 2.187 72 L HA 0.007 4.346 4.340 -0.002 0.000 0.213 72 L C 2.467 179.476 176.870 0.231 0.000 1.100 72 L CA 1.105 56.002 54.840 0.095 0.000 0.765 72 L CB -0.569 41.399 42.059 -0.151 0.000 0.904 72 L HN 0.335 nan 8.230 nan 0.000 0.437 73 L N -0.794 120.485 121.223 0.093 0.000 2.551 73 L HA -0.070 4.269 4.340 -0.002 0.000 0.228 73 L C 2.230 179.216 176.870 0.194 0.000 1.153 73 L CA 0.100 55.048 54.840 0.181 0.000 0.851 73 L CB -0.405 41.699 42.059 0.075 0.000 0.959 73 L HN 0.197 nan 8.230 nan 0.000 0.451 74 R N 0.365 120.953 120.500 0.148 0.000 2.328 74 R HA 0.127 4.465 4.340 -0.002 0.000 0.207 74 R C 0.234 176.607 176.300 0.121 0.000 1.056 74 R CA 0.530 56.695 56.100 0.109 0.000 1.016 74 R CB -0.571 29.772 30.300 0.072 0.000 0.872 74 R HN 0.313 nan 8.270 nan 0.000 0.471 75 L N 2.505 123.841 121.223 0.187 0.000 2.322 75 L HA 0.332 4.671 4.340 -0.002 0.000 0.281 75 L C -1.908 175.019 176.870 0.095 0.000 1.014 75 L CA -2.010 52.902 54.840 0.119 0.000 0.815 75 L CB 2.398 44.521 42.059 0.107 0.000 1.247 75 L HN -0.239 nan 8.230 nan 0.000 0.421 76 P HA 0.124 nan 4.420 nan 0.000 0.220 76 P C 0.410 177.592 177.300 -0.196 0.000 1.778 76 P CA 0.081 63.168 63.100 -0.022 0.000 0.912 76 P CB 0.098 31.796 31.700 -0.003 0.000 1.861 77 L N -1.825 119.069 121.223 -0.548 0.000 2.607 77 L HA 0.215 4.554 4.340 -0.002 0.000 0.228 77 L C 0.508 176.764 176.870 -1.024 0.000 1.123 77 L CA 0.302 54.572 54.840 -0.950 0.000 0.890 77 L CB -0.129 41.060 42.059 -1.450 0.000 1.103 77 L HN 0.159 nan 8.230 nan 0.000 0.468 78 W N -0.620 120.694 121.300 0.023 0.000 2.357 78 W HA 0.291 4.950 4.660 -0.002 0.000 0.386 78 W C 0.235 176.766 176.519 0.020 0.000 0.889 78 W CA -0.593 56.765 57.345 0.022 0.000 2.425 78 W CB 0.364 29.836 29.460 0.020 0.000 1.244 78 W HN -0.117 nan 8.180 nan 0.000 0.646 79 Q N 1.194 121.057 119.800 0.105 0.000 2.274 79 Q HA 0.535 4.874 4.340 -0.002 0.000 0.256 79 Q C 0.779 176.820 176.000 0.069 0.000 0.927 79 Q CA 0.504 56.356 55.803 0.081 0.000 0.939 79 Q CB 1.438 30.197 28.738 0.035 0.000 1.201 79 Q HN 0.408 nan 8.270 nan 0.000 0.426 80 G N 4.226 113.068 108.800 0.071 0.000 2.725 80 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.220 80 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.220 80 G C -2.341 172.597 174.900 0.064 0.000 1.357 80 G CA -0.648 44.484 45.100 0.055 0.000 0.866 80 G HN 0.541 nan 8.290 nan 0.000 0.548 81 P HA 0.285 nan 4.420 nan 0.000 0.226 81 P C 0.559 177.892 177.300 0.056 0.000 1.758 81 P CA -0.241 62.888 63.100 0.048 0.000 0.896 81 P CB -0.495 31.224 31.700 0.030 0.000 1.784 82 L N 0.184 121.456 121.223 0.080 0.000 2.485 82 L HA 0.151 4.489 4.340 -0.002 0.000 0.275 82 L C 1.367 178.309 176.870 0.120 0.000 1.207 82 L CA -0.009 54.888 54.840 0.095 0.000 0.855 82 L CB 0.214 42.347 42.059 0.124 0.000 1.114 82 L HN 0.070 nan 8.230 nan 0.000 0.485 83 R N 2.401 122.970 120.500 0.115 0.000 2.234 83 R HA 0.514 4.853 4.340 -0.002 0.000 0.324 83 R C -1.332 175.163 176.300 0.324 0.000 1.054 83 R CA -0.414 55.781 56.100 0.157 0.000 0.912 83 R CB 0.906 31.218 30.300 0.020 0.000 1.030 83 R HN 0.455 nan 8.270 nan 0.000 0.455 84 V N 5.994 126.116 119.914 0.347 0.000 2.656 84 V HA 0.365 4.484 4.120 -0.002 0.000 0.307 84 V C -0.818 175.357 176.094 0.135 0.000 1.051 84 V CA -1.017 61.451 62.300 0.280 0.000 0.893 84 V CB 1.715 33.673 31.823 0.225 0.000 0.999 84 V HN 0.606 nan 8.190 nan 0.000 0.426 85 L N 3.375 124.491 121.223 -0.179 0.000 2.313 85 L HA 0.693 5.032 4.340 -0.002 0.000 0.283 85 L C -0.580 176.129 176.870 -0.270 0.000 1.013 85 L CA 0.094 54.635 54.840 -0.497 0.000 0.816 85 L CB 1.540 42.917 42.059 -1.135 0.000 1.236 85 L HN 0.711 nan 8.230 nan 0.000 0.419 86 D N 5.123 125.400 120.400 -0.205 0.000 2.412 86 D HA 0.201 4.840 4.640 -0.002 0.000 0.224 86 D C -0.941 175.257 176.300 -0.169 0.000 1.093 86 D CA -0.060 53.855 54.000 -0.142 0.000 0.850 86 D CB 0.718 41.458 40.800 -0.099 0.000 1.046 86 D HN 0.666 nan 8.370 nan 0.000 0.507 87 L N 3.650 124.772 121.223 -0.168 0.000 2.265 87 L HA 0.500 4.839 4.340 -0.002 0.000 0.288 87 L C 0.936 177.768 176.870 -0.062 0.000 1.058 87 L CA 0.084 54.826 54.840 -0.164 0.000 0.809 87 L CB 0.578 42.532 42.059 -0.175 0.000 1.179 87 L HN 0.699 nan 8.230 nan 0.000 0.429 88 G N 2.517 111.292 108.800 -0.041 0.000 2.289 88 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.280 88 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.280 88 G C 0.624 175.534 174.900 0.017 0.000 1.089 88 G CA 0.518 45.620 45.100 0.004 0.000 0.939 88 G HN 0.780 nan 8.290 nan 0.000 0.499 89 T N -0.761 113.796 114.554 0.006 0.000 2.962 89 T HA 0.317 4.666 4.350 -0.002 0.000 0.270 89 T C 2.524 177.259 174.700 0.059 0.000 1.088 89 T CA 2.535 64.645 62.100 0.017 0.000 1.127 89 T CB -0.553 68.303 68.868 -0.020 0.000 0.883 89 T HN 2.377 nan 8.240 nan 0.000 0.493 90 G N 0.721 109.552 108.800 0.052 0.000 2.591 90 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.298 90 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.298 90 G C 1.071 176.006 174.900 0.059 0.000 1.195 90 G CA 0.306 45.436 45.100 0.050 0.000 0.989 90 G HN 1.095 nan 8.290 nan 0.000 0.551 91 A N 0.547 123.420 122.820 0.087 0.000 2.259 91 A HA 0.568 4.886 4.320 -0.002 0.000 0.208 91 A C 2.034 179.722 177.584 0.173 0.000 1.201 91 A CA 1.760 53.850 52.037 0.089 0.000 0.824 91 A CB -0.796 18.135 19.000 -0.115 0.000 0.838 91 A HN 2.853 nan 8.150 nan 0.000 0.485 92 G N -1.709 107.081 108.800 -0.017 0.000 2.247 92 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.111 92 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.111 92 G C -0.478 173.964 174.900 -0.764 0.000 1.045 92 G CA -0.505 44.390 45.100 -0.342 0.000 0.715 92 G HN 0.275 nan 8.290 nan 0.000 0.485 93 F N 0.060 120.043 119.950 0.055 0.000 2.539 93 F HA 0.572 5.097 4.527 -0.002 0.000 0.318 93 F C -1.541 174.282 175.800 0.039 0.000 1.135 93 F CA -2.278 55.763 58.000 0.070 0.000 0.915 93 F CB 2.687 41.745 39.000 0.097 0.000 1.176 93 F HN -0.099 nan 8.300 nan 0.000 0.440 94 P HA 0.123 nan 4.420 nan 0.000 0.261 94 P C 1.181 178.457 177.300 -0.039 0.000 1.268 94 P CA 0.417 63.594 63.100 0.129 0.000 0.833 94 P CB 0.516 32.260 31.700 0.074 0.000 1.231 95 G N 1.112 109.846 108.800 -0.110 0.000 2.422 95 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.218 95 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.218 95 G C 1.490 176.269 174.900 -0.201 0.000 1.146 95 G CA 0.426 45.431 45.100 -0.159 0.000 0.769 95 G HN 0.213 nan 8.290 nan 0.000 0.547 96 L N 0.705 121.757 121.223 -0.284 0.000 2.005 96 L HA -0.023 4.315 4.340 -0.002 0.000 0.207 96 L C 0.104 176.820 176.870 -0.257 0.000 1.072 96 L CA 1.048 55.708 54.840 -0.301 0.000 0.744 96 L CB -1.220 40.607 42.059 -0.386 0.000 0.895 96 L HN 0.158 nan 8.230 nan 0.000 0.433 97 P HA -0.194 nan 4.420 nan 0.000 0.216 97 P C 1.769 179.028 177.300 -0.068 0.000 1.150 97 P CA 1.088 64.216 63.100 0.047 0.000 0.837 97 P CB 0.045 31.949 31.700 0.340 0.000 0.786 98 L N 0.271 121.412 121.223 -0.138 0.000 2.012 98 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 98 L C 2.250 178.983 176.870 -0.228 0.000 1.073 98 L CA 2.148 56.840 54.840 -0.247 0.000 0.748 98 L CB -1.154 40.687 42.059 -0.364 0.000 0.891 98 L HN -0.215 nan 8.230 nan 0.000 0.431 99 K N -0.054 120.221 120.400 -0.209 0.000 2.097 99 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 99 K C 1.940 178.414 176.600 -0.211 0.000 1.050 99 K CA 1.757 57.938 56.287 -0.177 0.000 0.938 99 K CB -0.518 31.885 32.500 -0.160 0.000 0.718 99 K HN 0.468 nan 8.250 nan 0.000 0.442 100 I N 0.691 121.080 120.570 -0.301 0.000 2.151 100 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 100 I C 2.099 177.924 176.117 -0.488 0.000 1.080 100 I CA 1.692 62.742 61.300 -0.416 0.000 1.339 100 I CB -0.337 37.241 38.000 -0.703 0.000 1.039 100 I HN 0.159 nan 8.210 nan 0.000 0.409 101 V N -2.288 117.368 119.914 -0.430 0.000 3.052 101 V HA 0.116 4.234 4.120 -0.002 0.000 0.254 101 V C 1.155 177.162 176.094 -0.144 0.000 1.100 101 V CA 0.687 62.744 62.300 -0.405 0.000 1.112 101 V CB -0.302 31.379 31.823 -0.237 0.000 0.738 101 V HN 0.240 nan 8.190 nan 0.000 0.469 102 R N 1.511 121.941 120.500 -0.116 0.000 2.724 102 R HA 0.379 4.718 4.340 -0.002 0.000 0.284 102 R C -2.053 174.231 176.300 -0.025 0.000 1.481 102 R CA -1.828 54.256 56.100 -0.026 0.000 1.652 102 R CB 0.713 31.023 30.300 0.018 0.000 1.175 102 R HN 0.392 nan 8.270 nan 0.000 0.613 103 P HA -0.119 nan 4.420 nan 0.000 0.225 103 P C 0.451 177.753 177.300 0.003 0.000 1.148 103 P CA 1.036 64.125 63.100 -0.018 0.000 0.779 103 P CB 0.456 32.157 31.700 0.001 0.000 0.780 104 E N -0.437 119.778 120.200 0.025 0.000 2.347 104 E HA 0.009 4.358 4.350 -0.002 0.000 0.196 104 E C 0.703 177.329 176.600 0.044 0.000 1.008 104 E CA -0.101 56.319 56.400 0.034 0.000 0.852 104 E CB -0.251 29.475 29.700 0.044 0.000 0.783 104 E HN 0.326 nan 8.360 nan 0.000 0.505 105 L N 2.265 123.519 121.223 0.052 0.000 2.490 105 L HA 0.011 4.350 4.340 -0.002 0.000 0.274 105 L C 0.633 177.534 176.870 0.051 0.000 1.201 105 L CA 0.112 54.997 54.840 0.074 0.000 0.869 105 L CB 0.322 42.432 42.059 0.084 0.000 1.123 105 L HN -0.049 nan 8.230 nan 0.000 0.484 106 E N 3.825 124.067 120.200 0.069 0.000 2.001 106 E HA 0.242 4.590 4.350 -0.002 0.000 0.279 106 E C -0.832 175.823 176.600 0.093 0.000 1.045 106 E CA -0.573 55.863 56.400 0.060 0.000 0.833 106 E CB 1.276 31.007 29.700 0.051 0.000 1.077 106 E HN 0.214 nan 8.360 nan 0.000 0.397 107 L N 3.995 125.256 121.223 0.063 0.000 2.295 107 L HA 0.335 4.674 4.340 -0.002 0.000 0.285 107 L C -0.858 176.055 176.870 0.071 0.000 1.035 107 L CA -0.768 54.108 54.840 0.060 0.000 0.806 107 L CB 1.694 43.750 42.059 -0.006 0.000 1.214 107 L HN 0.096 nan 8.230 nan 0.000 0.426 108 V N 6.305 126.278 119.914 0.097 0.000 2.448 108 V HA 0.473 4.592 4.120 -0.002 0.000 0.295 108 V C -0.564 175.512 176.094 -0.031 0.000 1.025 108 V CA -0.550 61.798 62.300 0.080 0.000 0.859 108 V CB 1.608 33.561 31.823 0.217 0.000 0.988 108 V HN 0.521 nan 8.190 nan 0.000 0.431 109 L N 5.894 127.096 121.223 -0.034 0.000 2.319 109 L HA 0.630 4.969 4.340 -0.002 0.000 0.281 109 L C -0.309 176.533 176.870 -0.048 0.000 1.005 109 L CA -0.268 54.533 54.840 -0.064 0.000 0.828 109 L CB 1.802 43.826 42.059 -0.058 0.000 1.227 109 L HN 0.355 nan 8.230 nan 0.000 0.415 110 V N 2.277 122.141 119.914 -0.084 0.000 2.483 110 V HA 0.542 4.661 4.120 -0.002 0.000 0.295 110 V C -0.579 175.512 176.094 -0.005 0.000 1.035 110 V CA -0.445 61.820 62.300 -0.058 0.000 0.896 110 V CB 1.873 33.601 31.823 -0.158 0.000 0.986 110 V HN 0.743 nan 8.190 nan 0.000 0.447 111 D N 2.405 122.846 120.400 0.069 0.000 2.859 111 D HA 0.461 5.100 4.640 -0.002 0.000 0.223 111 D C 0.459 176.889 176.300 0.216 0.000 1.218 111 D CA -0.245 53.816 54.000 0.103 0.000 0.850 111 D CB 2.812 43.663 40.800 0.085 0.000 1.656 111 D HN 0.516 nan 8.370 nan 0.000 0.484 112 A N 1.901 124.830 122.820 0.181 0.000 2.172 112 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 112 A C 0.875 178.709 177.584 0.417 0.000 1.154 112 A CA 0.912 53.097 52.037 0.246 0.000 0.701 112 A CB -0.014 19.064 19.000 0.129 0.000 0.789 112 A HN 0.411 nan 8.150 nan 0.000 0.465 113 T N -0.295 114.414 114.554 0.259 0.000 2.743 113 T HA 0.288 4.637 4.350 -0.002 0.000 0.292 113 T C 1.060 175.691 174.700 -0.115 0.000 0.972 113 T CA -0.573 61.600 62.100 0.123 0.000 0.967 113 T CB 1.556 70.452 68.868 0.046 0.000 0.926 113 T HN 0.434 nan 8.240 nan 0.000 0.459 114 R N 3.143 123.360 120.500 -0.472 0.000 2.091 114 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 114 R C 2.194 178.226 176.300 -0.448 0.000 1.136 114 R CA 1.653 57.151 56.100 -1.004 0.000 0.959 114 R CB -0.036 29.432 30.300 -1.387 0.000 0.856 114 R HN 0.536 nan 8.270 nan 0.000 0.437 115 K N 0.341 120.586 120.400 -0.258 0.000 2.103 115 K HA -0.149 4.169 4.320 -0.002 0.000 0.207 115 K C 1.715 178.280 176.600 -0.059 0.000 1.048 115 K CA 1.416 57.623 56.287 -0.134 0.000 0.930 115 K CB 0.135 32.580 32.500 -0.091 0.000 0.716 115 K HN 0.043 nan 8.250 nan 0.000 0.444 116 K N 0.329 120.694 120.400 -0.058 0.000 2.062 116 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 116 K C 2.125 178.758 176.600 0.054 0.000 1.051 116 K CA 0.960 57.250 56.287 0.006 0.000 0.941 116 K CB -0.212 32.286 32.500 -0.004 0.000 0.719 116 K HN 0.051 nan 8.250 nan 0.000 0.440 117 V N 1.812 121.714 119.914 -0.019 0.000 2.358 117 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 117 V C 2.507 178.595 176.094 -0.010 0.000 1.047 117 V CA 1.890 64.188 62.300 -0.004 0.000 1.035 117 V CB -0.805 31.004 31.823 -0.023 0.000 0.658 117 V HN 0.263 nan 8.190 nan 0.000 0.452 118 A N -0.440 122.349 122.820 -0.052 0.000 1.933 118 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 118 A C 2.117 179.712 177.584 0.018 0.000 1.175 118 A CA 2.034 54.047 52.037 -0.039 0.000 0.628 118 A CB -0.697 18.259 19.000 -0.073 0.000 0.814 118 A HN 0.548 nan 8.150 nan 0.000 0.444 119 F N 0.599 120.505 119.950 -0.074 0.000 2.146 119 F HA -0.131 4.394 4.527 -0.002 0.000 0.298 119 F C 2.190 177.958 175.800 -0.054 0.000 1.096 119 F CA 1.886 59.853 58.000 -0.054 0.000 1.275 119 F CB -0.189 38.787 39.000 -0.040 0.000 1.008 119 F HN 0.027 nan 8.300 nan 0.000 0.480 120 V N 0.359 120.348 119.914 0.125 0.000 2.332 120 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 120 V C 2.360 178.379 176.094 -0.126 0.000 1.055 120 V CA 2.181 64.470 62.300 -0.019 0.000 1.038 120 V CB -0.772 31.070 31.823 0.033 0.000 0.651 120 V HN 0.295 nan 8.190 nan 0.000 0.450 121 E N 0.605 120.754 120.200 -0.086 0.000 2.085 121 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 121 E C 2.301 178.817 176.600 -0.140 0.000 0.994 121 E CA 1.634 57.980 56.400 -0.090 0.000 0.801 121 E CB -0.344 29.324 29.700 -0.054 0.000 0.743 121 E HN 0.513 nan 8.360 nan 0.000 0.453 122 R N -0.409 119.974 120.500 -0.195 0.000 2.081 122 R HA -0.054 4.284 4.340 -0.002 0.000 0.235 122 R C 2.174 178.304 176.300 -0.282 0.000 1.131 122 R CA 1.422 57.384 56.100 -0.230 0.000 0.960 122 R CB -0.383 29.766 30.300 -0.252 0.000 0.856 122 R HN 0.203 nan 8.270 nan 0.000 0.436 123 A N 0.958 123.534 122.820 -0.406 0.000 1.902 123 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 123 A C 2.146 179.596 177.584 -0.224 0.000 1.181 123 A CA 1.480 53.302 52.037 -0.359 0.000 0.623 123 A CB -0.534 18.215 19.000 -0.418 0.000 0.818 123 A HN 0.379 nan 8.150 nan 0.000 0.443 124 I N -0.605 119.853 120.570 -0.187 0.000 2.163 124 I HA -0.253 3.915 4.170 -0.002 0.000 0.243 124 I C 2.696 178.743 176.117 -0.117 0.000 1.085 124 I CA 1.714 62.931 61.300 -0.139 0.000 1.347 124 I CB -0.264 37.672 38.000 -0.107 0.000 1.044 124 I HN 0.404 nan 8.210 nan 0.000 0.408 125 E N 0.911 121.043 120.200 -0.113 0.000 2.047 125 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 125 E C 2.330 178.876 176.600 -0.089 0.000 0.987 125 E CA 1.443 57.789 56.400 -0.089 0.000 0.799 125 E CB -0.055 29.595 29.700 -0.082 0.000 0.752 125 E HN 0.285 nan 8.360 nan 0.000 0.449 126 V N 1.040 120.888 119.914 -0.110 0.000 2.343 126 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 126 V C 2.477 178.518 176.094 -0.088 0.000 1.051 126 V CA 1.257 63.500 62.300 -0.095 0.000 1.036 126 V CB -0.376 31.379 31.823 -0.112 0.000 0.654 126 V HN 0.184 nan 8.190 nan 0.000 0.451 127 L N 0.471 121.627 121.223 -0.112 0.000 2.478 127 L HA 0.258 4.596 4.340 -0.002 0.000 0.223 127 L C 1.795 178.609 176.870 -0.093 0.000 1.140 127 L CA 1.495 56.267 54.840 -0.114 0.000 0.842 127 L CB -0.904 41.059 42.059 -0.160 0.000 0.953 127 L HN 0.502 nan 8.230 nan 0.000 0.452 128 G N -0.266 108.485 108.800 -0.083 0.000 2.176 128 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.252 128 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.252 128 G C 0.304 175.164 174.900 -0.066 0.000 1.024 128 G CA 0.055 45.117 45.100 -0.064 0.000 0.755 128 G HN 0.258 nan 8.290 nan 0.000 0.507 129 L N -0.094 121.079 121.223 -0.084 0.000 2.453 129 L HA 0.363 4.702 4.340 -0.002 0.000 0.272 129 L C 0.514 177.348 176.870 -0.059 0.000 1.182 129 L CA 0.003 54.794 54.840 -0.082 0.000 0.858 129 L CB 0.502 42.496 42.059 -0.108 0.000 1.120 129 L HN -0.041 nan 8.230 nan 0.000 0.474 130 K N 1.862 122.234 120.400 -0.046 0.000 2.259 130 K HA 0.440 4.758 4.320 -0.002 0.000 0.252 130 K C 0.498 177.084 176.600 -0.025 0.000 0.936 130 K CA -0.279 55.989 56.287 -0.031 0.000 0.810 130 K CB 1.826 34.312 32.500 -0.023 0.000 1.143 130 K HN 0.788 nan 8.250 nan 0.000 0.427 131 G N 0.791 109.582 108.800 -0.016 0.000 2.212 131 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.255 131 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.255 131 G C -0.262 174.634 174.900 -0.007 0.000 1.062 131 G CA 0.235 45.331 45.100 -0.005 0.000 0.815 131 G HN 0.791 nan 8.290 nan 0.000 0.497 132 A N 0.027 122.838 122.820 -0.016 0.000 2.427 132 A HA 0.954 5.273 4.320 -0.002 0.000 0.298 132 A C -0.118 177.459 177.584 -0.012 0.000 1.036 132 A CA -0.066 51.959 52.037 -0.020 0.000 0.701 132 A CB 1.285 20.252 19.000 -0.054 0.000 1.250 132 A HN 1.481 nan 8.150 nan 0.000 0.412 133 R N 1.484 121.988 120.500 0.007 0.000 2.604 133 R HA 0.812 5.151 4.340 -0.002 0.000 0.281 133 R C -0.549 175.764 176.300 0.021 0.000 1.020 133 R CA -0.443 55.667 56.100 0.016 0.000 0.899 133 R CB 1.907 32.232 30.300 0.041 0.000 1.205 133 R HN 1.014 nan 8.270 nan 0.000 0.450 134 A N 3.090 125.919 122.820 0.015 0.000 2.310 134 A HA 0.611 4.930 4.320 -0.002 0.000 0.299 134 A C -0.951 176.671 177.584 0.062 0.000 1.147 134 A CA -0.708 51.343 52.037 0.024 0.000 0.818 134 A CB 0.957 19.963 19.000 0.010 0.000 1.096 134 A HN 0.641 nan 8.150 nan 0.000 0.495 135 L N 2.198 123.468 121.223 0.077 0.000 2.438 135 L HA 0.614 4.953 4.340 -0.002 0.000 0.270 135 L C -1.504 175.476 176.870 0.183 0.000 0.972 135 L CA -0.358 54.553 54.840 0.119 0.000 0.831 135 L CB 1.561 43.671 42.059 0.086 0.000 1.273 135 L HN 0.785 nan 8.230 nan 0.000 0.405 136 W N 6.339 127.640 121.300 0.003 0.000 2.345 136 W HA 0.678 5.337 4.660 -0.002 0.000 0.308 136 W C 0.133 176.652 176.519 0.000 0.000 1.273 136 W CA 0.050 57.396 57.345 0.002 0.000 1.243 136 W CB 0.850 30.317 29.460 0.012 0.000 1.260 136 W HN 0.829 nan 8.180 nan 0.000 0.509 137 G N 5.168 113.963 108.800 -0.008 0.000 2.368 137 G HA2 0.343 4.302 3.960 -0.002 0.000 0.293 137 G HA3 0.343 4.302 3.960 -0.002 0.000 0.293 137 G C -1.654 173.209 174.900 -0.061 0.000 1.467 137 G CA -1.248 43.763 45.100 -0.148 0.000 0.804 137 G HN 0.226 nan 8.290 nan 0.000 0.535 138 R N 0.373 120.833 120.500 -0.066 0.000 2.312 138 R HA 0.582 4.921 4.340 -0.002 0.000 0.311 138 R C 1.423 177.752 176.300 0.048 0.000 1.004 138 R CA 0.101 56.198 56.100 -0.004 0.000 0.902 138 R CB 1.473 31.765 30.300 -0.014 0.000 1.073 138 R HN 0.744 nan 8.270 nan 0.000 0.457 139 A N 3.439 126.316 122.820 0.094 0.000 1.927 139 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 139 A C 1.584 179.273 177.584 0.176 0.000 1.185 139 A CA 1.850 54.023 52.037 0.227 0.000 0.639 139 A CB -0.199 18.937 19.000 0.227 0.000 0.820 139 A HN 0.755 nan 8.150 nan 0.000 0.451 140 E N -0.773 119.474 120.200 0.079 0.000 2.268 140 E HA -0.026 4.323 4.350 -0.002 0.000 0.195 140 E C 1.805 178.408 176.600 0.006 0.000 0.995 140 E CA 1.015 57.432 56.400 0.028 0.000 0.836 140 E CB -0.141 29.576 29.700 0.027 0.000 0.763 140 E HN 0.435 nan 8.360 nan 0.000 0.491 141 V N 0.135 120.060 119.914 0.019 0.000 2.492 141 V HA -0.080 4.039 4.120 -0.002 0.000 0.241 141 V C 2.027 178.140 176.094 0.032 0.000 1.041 141 V CA 0.800 63.104 62.300 0.007 0.000 1.057 141 V CB -0.286 31.528 31.823 -0.015 0.000 0.711 141 V HN 0.215 nan 8.190 nan 0.000 0.468 142 L N 0.752 122.018 121.223 0.071 0.000 2.131 142 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 142 L C 2.488 179.458 176.870 0.166 0.000 1.092 142 L CA 1.510 56.428 54.840 0.131 0.000 0.759 142 L CB -0.659 41.449 42.059 0.081 0.000 0.903 142 L HN 0.365 nan 8.230 nan 0.000 0.435 143 A N -0.428 122.351 122.820 -0.068 0.000 2.239 143 A HA -0.066 4.253 4.320 -0.002 0.000 0.209 143 A C 2.048 179.539 177.584 -0.154 0.000 1.171 143 A CA 0.741 52.533 52.037 -0.410 0.000 0.768 143 A CB -0.386 18.098 19.000 -0.861 0.000 0.790 143 A HN 0.353 nan 8.150 nan 0.000 0.478 144 R N -0.093 120.384 120.500 -0.038 0.000 2.397 144 R HA 0.138 4.477 4.340 -0.002 0.000 0.241 144 R C -0.549 175.768 176.300 0.028 0.000 0.914 144 R CA -0.004 56.088 56.100 -0.013 0.000 1.071 144 R CB 0.461 30.751 30.300 -0.016 0.000 1.116 144 R HN 0.571 nan 8.270 nan 0.000 0.524 145 E N 0.285 120.535 120.200 0.083 0.000 2.249 145 E HA 0.264 4.613 4.350 -0.002 0.000 0.280 145 E C 0.324 176.975 176.600 0.085 0.000 1.016 145 E CA -0.294 56.168 56.400 0.104 0.000 0.830 145 E CB 1.600 31.418 29.700 0.196 0.000 1.081 145 E HN 0.054 nan 8.360 nan 0.000 0.395 146 A N 3.045 125.887 122.820 0.035 0.000 2.067 146 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 146 A C 1.985 179.555 177.584 -0.023 0.000 1.158 146 A CA 1.497 53.540 52.037 0.010 0.000 0.661 146 A CB -0.584 18.412 19.000 -0.006 0.000 0.801 146 A HN 0.772 nan 8.150 nan 0.000 0.452 147 G N -2.057 106.705 108.800 -0.064 0.000 2.471 147 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.219 147 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.219 147 G C 1.364 176.030 174.900 -0.391 0.000 1.125 147 G CA 1.107 46.065 45.100 -0.238 0.000 0.775 147 G HN 0.703 nan 8.290 nan 0.000 0.548 148 H N -1.319 117.847 119.070 0.160 0.000 2.926 148 H HA 0.202 4.757 4.556 -0.002 0.000 0.249 148 H C 0.987 176.537 175.328 0.371 0.000 0.963 148 H CA -0.441 55.829 56.048 0.370 0.000 1.158 148 H CB 0.649 30.761 29.762 0.584 0.000 1.445 148 H HN 0.192 nan 8.280 nan 0.000 0.452 149 R N 2.452 123.109 120.500 0.262 0.000 2.449 149 R HA -0.040 4.298 4.340 -0.002 0.000 0.296 149 R C -0.148 176.227 176.300 0.125 0.000 1.047 149 R CA 0.370 56.540 56.100 0.116 0.000 1.018 149 R CB 0.057 30.371 30.300 0.023 0.000 0.962 149 R HN 0.326 nan 8.270 nan 0.000 0.428 150 E N 1.630 121.921 120.200 0.152 0.000 2.440 150 E HA -0.290 4.059 4.350 -0.002 0.000 0.246 150 E C -0.158 176.507 176.600 0.109 0.000 1.165 150 E CA 0.624 57.104 56.400 0.132 0.000 0.726 150 E CB -1.016 28.724 29.700 0.067 0.000 1.271 150 E HN 0.741 nan 8.360 nan 0.000 0.397 151 A N -0.581 122.324 122.820 0.141 0.000 2.431 151 A HA 0.276 4.595 4.320 -0.002 0.000 0.239 151 A C -0.104 177.338 177.584 -0.238 0.000 1.230 151 A CA 0.037 52.025 52.037 -0.083 0.000 0.928 151 A CB 0.461 19.334 19.000 -0.212 0.000 1.006 151 A HN 0.242 nan 8.150 nan 0.000 0.520 152 Y N -1.815 118.565 120.300 0.133 0.000 2.409 152 Y HA 0.537 5.085 4.550 -0.002 0.000 0.339 152 Y C 1.297 177.249 175.900 0.087 0.000 1.033 152 Y CA -0.197 57.971 58.100 0.114 0.000 1.094 152 Y CB 1.878 40.421 38.460 0.138 0.000 1.210 152 Y HN 0.051 nan 8.280 nan 0.000 0.456 153 A N 2.567 125.508 122.820 0.201 0.000 2.016 153 A HA 0.160 4.479 4.320 -0.002 0.000 0.217 153 A C 0.709 178.367 177.584 0.123 0.000 1.162 153 A CA 0.886 52.998 52.037 0.124 0.000 0.662 153 A CB 0.100 19.145 19.000 0.076 0.000 0.812 153 A HN 0.556 nan 8.150 nan 0.000 0.450 154 R N -1.830 118.785 120.500 0.192 0.000 2.740 154 R HA 0.741 5.079 4.340 -0.002 0.000 0.273 154 R C -1.245 175.160 176.300 0.175 0.000 0.998 154 R CA 0.074 56.272 56.100 0.164 0.000 0.900 154 R CB 1.621 32.045 30.300 0.207 0.000 1.223 154 R HN 0.278 nan 8.270 nan 0.000 0.466 155 A N 0.920 123.824 122.820 0.139 0.000 2.515 155 A HA 0.746 5.065 4.320 -0.002 0.000 0.298 155 A C -0.865 176.787 177.584 0.112 0.000 1.059 155 A CA -0.697 51.370 52.037 0.049 0.000 0.698 155 A CB 1.809 20.799 19.000 -0.016 0.000 1.289 155 A HN 0.510 nan 8.150 nan 0.000 0.404 156 V N -2.016 117.933 119.914 0.058 0.000 3.007 156 V HA 1.028 5.146 4.120 -0.002 0.000 0.311 156 V C -0.292 175.816 176.094 0.023 0.000 1.120 156 V CA -0.317 62.030 62.300 0.079 0.000 0.980 156 V CB 1.240 33.109 31.823 0.076 0.000 1.033 156 V HN 2.413 nan 8.190 nan 0.000 0.429 157 A N 3.268 126.113 122.820 0.043 0.000 2.517 157 A HA 0.914 5.233 4.320 -0.002 0.000 0.297 157 A C -0.813 176.802 177.584 0.053 0.000 1.050 157 A CA -0.817 51.240 52.037 0.033 0.000 0.694 157 A CB 2.074 21.091 19.000 0.028 0.000 1.277 157 A HN 1.131 nan 8.150 nan 0.000 0.400 158 R N 1.581 122.116 120.500 0.059 0.000 2.561 158 R HA 0.596 4.935 4.340 -0.002 0.000 0.297 158 R C 0.141 176.478 176.300 0.062 0.000 0.969 158 R CA 0.266 56.408 56.100 0.069 0.000 0.879 158 R CB 1.548 31.904 30.300 0.095 0.000 1.178 158 R HN 2.376 nan 8.270 nan 0.000 0.445 159 A N 2.758 125.610 122.820 0.052 0.000 2.610 159 A HA -0.146 4.173 4.320 -0.002 0.000 0.299 159 A C -0.012 177.595 177.584 0.038 0.000 1.487 159 A CA 0.980 53.043 52.037 0.043 0.000 0.743 159 A CB -1.742 17.286 19.000 0.046 0.000 1.070 159 A HN 0.477 nan 8.150 nan 0.000 0.439 160 V N -1.589 118.346 119.914 0.035 0.000 2.854 160 V HA 0.687 4.806 4.120 -0.002 0.000 0.236 160 V C 1.146 177.256 176.094 0.027 0.000 1.157 160 V CA 1.629 63.948 62.300 0.031 0.000 1.187 160 V CB 0.516 32.358 31.823 0.032 0.000 0.949 160 V HN 2.116 nan 8.190 nan 0.000 0.488 161 A N -0.666 122.170 122.820 0.026 0.000 2.586 161 A HA 0.725 5.044 4.320 -0.002 0.000 0.291 161 A C -3.173 174.422 177.584 0.018 0.000 1.062 161 A CA -1.031 51.019 52.037 0.021 0.000 0.666 161 A CB 0.517 19.530 19.000 0.022 0.000 1.281 161 A HN 0.112 nan 8.150 nan 0.000 0.421 162 P HA 0.234 nan 4.420 nan 0.000 0.268 162 P C 0.993 178.298 177.300 0.009 0.000 1.208 162 P CA -0.178 62.927 63.100 0.008 0.000 0.777 162 P CB 0.359 32.061 31.700 0.004 0.000 0.875 163 L N 1.152 122.379 121.223 0.005 0.000 2.081 163 L HA -0.277 4.062 4.340 -0.002 0.000 0.212 163 L C 2.327 179.196 176.870 -0.001 0.000 1.080 163 L CA 1.743 56.585 54.840 0.005 0.000 0.754 163 L CB -0.818 41.240 42.059 -0.001 0.000 0.893 163 L HN 0.486 nan 8.230 nan 0.000 0.433 164 c N -1.261 117.336 118.600 -0.005 0.000 2.425 164 c HA -0.104 4.465 4.570 -0.002 0.000 0.277 164 c C 2.775 176.859 174.090 -0.010 0.000 1.280 164 c CA 0.485 56.807 56.329 -0.012 0.000 1.744 164 c CB -0.469 42.036 42.510 -0.008 0.000 1.989 164 c HN 0.362 nan 8.230 nan 0.000 0.491 165 V N 0.183 120.098 119.914 0.002 0.000 2.379 165 V HA -0.093 4.026 4.120 -0.002 0.000 0.243 165 V C 2.265 178.369 176.094 0.017 0.000 1.035 165 V CA 1.446 63.752 62.300 0.010 0.000 1.035 165 V CB -0.665 31.166 31.823 0.014 0.000 0.673 165 V HN 0.446 nan 8.190 nan 0.000 0.457 166 L N 0.274 121.509 121.223 0.020 0.000 2.131 166 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 166 L C 2.446 179.336 176.870 0.035 0.000 1.092 166 L CA 1.962 56.822 54.840 0.033 0.000 0.759 166 L CB -0.622 41.456 42.059 0.032 0.000 0.903 166 L HN 0.268 nan 8.230 nan 0.000 0.435 167 S N -0.694 115.014 115.700 0.014 0.000 2.382 167 S HA -0.232 4.237 4.470 -0.002 0.000 0.228 167 S C 1.865 176.460 174.600 -0.007 0.000 1.027 167 S CA 1.404 59.607 58.200 0.005 0.000 0.991 167 S CB -0.299 62.889 63.200 -0.019 0.000 0.823 167 S HN 0.619 nan 8.310 nan 0.000 0.469 168 E N 0.924 121.110 120.200 -0.024 0.000 2.204 168 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 168 E C 1.783 178.396 176.600 0.021 0.000 0.989 168 E CA 0.654 57.032 56.400 -0.037 0.000 0.824 168 E CB -0.080 29.597 29.700 -0.038 0.000 0.756 168 E HN 0.459 nan 8.360 nan 0.000 0.477 169 L N 0.157 121.414 121.223 0.056 0.000 2.131 169 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 169 L C 2.367 179.363 176.870 0.211 0.000 1.087 169 L CA 0.623 55.533 54.840 0.117 0.000 0.767 169 L CB -0.209 41.922 42.059 0.120 0.000 0.917 169 L HN 0.215 nan 8.230 nan 0.000 0.441 170 L N -0.875 120.451 121.223 0.172 0.000 2.145 170 L HA -0.068 4.271 4.340 -0.002 0.000 0.201 170 L C 2.425 179.424 176.870 0.215 0.000 1.075 170 L CA 0.528 55.509 54.840 0.236 0.000 0.773 170 L CB -0.250 41.885 42.059 0.126 0.000 0.936 170 L HN 0.154 nan 8.230 nan 0.000 0.451 171 L N 0.142 121.427 121.223 0.103 0.000 2.079 171 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 171 L C -0.424 176.482 176.870 0.060 0.000 1.081 171 L CA 1.432 56.316 54.840 0.072 0.000 0.752 171 L CB -1.467 40.605 42.059 0.021 0.000 0.896 171 L HN 0.216 nan 8.230 nan 0.000 0.433 172 P HA -0.138 nan 4.420 nan 0.000 0.225 172 P C 1.184 178.412 177.300 -0.121 0.000 1.148 172 P CA 1.243 64.281 63.100 -0.104 0.000 0.779 172 P CB -0.010 31.555 31.700 -0.225 0.000 0.780 173 F N -1.276 118.740 119.950 0.110 0.000 2.558 173 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 173 F C 1.280 177.223 175.800 0.239 0.000 1.119 173 F CA 0.368 58.484 58.000 0.193 0.000 1.451 173 F CB -0.577 38.473 39.000 0.083 0.000 1.091 173 F HN -0.195 nan 8.300 nan 0.000 0.563 174 L N 1.764 123.164 121.223 0.296 0.000 2.305 174 L HA 0.184 4.523 4.340 -0.002 0.000 0.281 174 L C 0.692 177.654 176.870 0.153 0.000 1.085 174 L CA -0.690 54.285 54.840 0.225 0.000 0.813 174 L CB 0.584 42.734 42.059 0.151 0.000 1.157 174 L HN 0.188 nan 8.230 nan 0.000 0.436 175 E N 2.678 122.960 120.200 0.136 0.000 2.422 175 E HA 0.124 4.472 4.350 -0.002 0.000 0.260 175 E C -0.602 176.034 176.600 0.059 0.000 1.108 175 E CA -0.770 55.677 56.400 0.079 0.000 0.943 175 E CB 0.959 30.692 29.700 0.056 0.000 0.961 175 E HN 0.222 nan 8.360 nan 0.000 0.443 176 V N 2.333 122.271 119.914 0.040 0.000 2.585 176 V HA 0.267 4.386 4.120 -0.002 0.000 0.296 176 V C 1.425 177.533 176.094 0.022 0.000 1.035 176 V CA 1.552 63.870 62.300 0.029 0.000 1.084 176 V CB 0.203 32.039 31.823 0.021 0.000 0.953 176 V HN 1.029 nan 8.190 nan 0.000 0.483 177 G N 3.660 112.470 108.800 0.017 0.000 2.195 177 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.246 177 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.246 177 G C 0.560 175.463 174.900 0.005 0.000 0.984 177 G CA 0.017 45.121 45.100 0.007 0.000 0.633 177 G HN 1.301 nan 8.290 nan 0.000 0.525 178 G N -0.359 108.455 108.800 0.022 0.000 2.621 178 G HA2 0.806 4.765 3.960 -0.002 0.000 0.271 178 G HA3 0.806 4.765 3.960 -0.002 0.000 0.271 178 G C 0.014 174.921 174.900 0.012 0.000 1.236 178 G CA 0.443 45.558 45.100 0.026 0.000 0.958 178 G HN 1.713 nan 8.290 nan 0.000 0.512 179 A N -1.593 121.230 122.820 0.005 0.000 2.574 179 A HA 0.836 5.155 4.320 -0.002 0.000 0.297 179 A C -0.384 177.213 177.584 0.022 0.000 1.062 179 A CA 0.055 52.088 52.037 -0.007 0.000 0.686 179 A CB 1.432 20.394 19.000 -0.064 0.000 1.285 179 A HN 1.989 nan 8.150 nan 0.000 0.403 180 A N 0.601 123.448 122.820 0.045 0.000 2.355 180 A HA 0.773 5.092 4.320 -0.002 0.000 0.324 180 A C -0.933 176.704 177.584 0.089 0.000 1.117 180 A CA -0.544 51.542 52.037 0.081 0.000 0.785 180 A CB 1.397 20.447 19.000 0.082 0.000 1.254 180 A HN 1.437 nan 8.150 nan 0.000 0.453 181 V N 1.442 121.441 119.914 0.141 0.000 2.378 181 V HA 0.604 4.723 4.120 -0.002 0.000 0.288 181 V C 0.416 176.582 176.094 0.119 0.000 1.016 181 V CA -0.362 62.027 62.300 0.148 0.000 0.840 181 V CB 1.171 33.140 31.823 0.244 0.000 0.994 181 V HN 1.150 nan 8.190 nan 0.000 0.431 182 A N 6.911 129.786 122.820 0.091 0.000 2.260 182 A HA 0.719 5.038 4.320 -0.002 0.000 0.312 182 A C 0.002 177.636 177.584 0.083 0.000 1.321 182 A CA -0.466 51.617 52.037 0.076 0.000 0.928 182 A CB 0.182 19.217 19.000 0.057 0.000 1.158 182 A HN 0.837 nan 8.150 nan 0.000 0.542 183 M N 3.560 123.209 119.600 0.082 0.000 2.146 183 M HA 0.263 4.742 4.480 -0.002 0.000 0.352 183 M C -0.010 176.334 176.300 0.073 0.000 1.343 183 M CA 0.366 55.715 55.300 0.081 0.000 1.115 183 M CB 0.602 33.247 32.600 0.076 0.000 1.657 183 M HN 0.505 nan 8.290 nan 0.000 0.471 184 K N 1.543 121.996 120.400 0.088 0.000 2.433 184 K HA 0.700 5.018 4.320 -0.002 0.000 0.252 184 K C 0.099 176.762 176.600 0.104 0.000 1.015 184 K CA -0.595 55.746 56.287 0.089 0.000 0.860 184 K CB 2.020 34.573 32.500 0.089 0.000 1.359 184 K HN 0.778 nan 8.250 nan 0.000 0.452 185 G N 0.429 109.287 108.800 0.096 0.000 2.630 185 G HA2 0.234 4.193 3.960 -0.002 0.000 0.223 185 G HA3 0.234 4.193 3.960 -0.002 0.000 0.223 185 G C -1.857 173.150 174.900 0.179 0.000 1.434 185 G CA -0.606 44.546 45.100 0.087 0.000 1.057 185 G HN 0.234 nan 8.290 nan 0.000 0.570 186 P HA 0.069 nan 4.420 nan 0.000 0.223 186 P C 0.527 177.956 177.300 0.216 0.000 1.151 186 P CA 0.730 63.924 63.100 0.157 0.000 0.787 186 P CB 0.307 32.046 31.700 0.065 0.000 0.788 187 R N 0.392 120.956 120.500 0.106 0.000 2.409 187 R HA 0.339 4.678 4.340 -0.002 0.000 0.313 187 R C 0.070 176.338 176.300 -0.054 0.000 0.953 187 R CA -0.470 55.640 56.100 0.017 0.000 0.849 187 R CB 0.575 30.882 30.300 0.012 0.000 1.171 187 R HN -0.138 nan 8.270 nan 0.000 0.458 188 V N 0.242 120.054 119.914 -0.170 0.000 3.382 188 V HA 0.315 4.434 4.120 -0.002 0.000 0.296 188 V C 0.890 176.905 176.094 -0.132 0.000 1.529 188 V CA -0.161 62.035 62.300 -0.172 0.000 1.048 188 V CB 0.799 32.447 31.823 -0.291 0.000 0.878 188 V HN 0.508 nan 8.190 nan 0.000 0.442 189 E N 1.901 122.035 120.200 -0.110 0.000 2.058 189 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 189 E C 1.929 178.499 176.600 -0.049 0.000 0.997 189 E CA 2.092 58.448 56.400 -0.074 0.000 0.801 189 E CB -0.003 29.667 29.700 -0.051 0.000 0.746 189 E HN 0.763 nan 8.360 nan 0.000 0.450 190 E N 0.890 121.067 120.200 -0.039 0.000 2.150 190 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 190 E C 1.947 178.532 176.600 -0.025 0.000 0.985 190 E CA 0.781 57.166 56.400 -0.026 0.000 0.814 190 E CB -0.059 29.630 29.700 -0.018 0.000 0.752 190 E HN 0.342 nan 8.360 nan 0.000 0.466 191 E N -0.092 120.089 120.200 -0.030 0.000 2.208 191 E HA -0.067 4.282 4.350 -0.002 0.000 0.193 191 E C 1.831 178.415 176.600 -0.027 0.000 0.988 191 E CA 0.484 56.869 56.400 -0.024 0.000 0.828 191 E CB 0.073 29.759 29.700 -0.023 0.000 0.763 191 E HN 0.250 nan 8.360 nan 0.000 0.478 192 L N 0.181 121.381 121.223 -0.038 0.000 2.209 192 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 192 L C 2.508 179.362 176.870 -0.027 0.000 1.094 192 L CA 0.474 55.293 54.840 -0.035 0.000 0.790 192 L CB -0.255 41.775 42.059 -0.049 0.000 0.932 192 L HN 0.098 nan 8.230 nan 0.000 0.447 193 A N 1.093 123.897 122.820 -0.026 0.000 1.917 193 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 193 A C -0.182 177.393 177.584 -0.015 0.000 1.182 193 A CA 1.991 54.016 52.037 -0.020 0.000 0.633 193 A CB -1.707 17.283 19.000 -0.017 0.000 0.819 193 A HN 0.362 nan 8.150 nan 0.000 0.448 194 P HA 0.172 nan 4.420 nan 0.000 0.268 194 P C 1.000 178.291 177.300 -0.014 0.000 1.329 194 P CA 0.022 63.116 63.100 -0.011 0.000 0.899 194 P CB 0.318 32.014 31.700 -0.008 0.000 1.378 195 L N 1.312 122.525 121.223 -0.017 0.000 2.072 195 L HA 0.148 4.487 4.340 -0.002 0.000 0.205 195 L C -0.820 176.037 176.870 -0.022 0.000 1.079 195 L CA 1.905 56.733 54.840 -0.020 0.000 0.752 195 L CB -1.779 40.268 42.059 -0.019 0.000 0.906 195 L HN -0.058 nan 8.230 nan 0.000 0.436 196 P HA -0.110 nan 4.420 nan 0.000 0.216 196 P C -1.402 175.886 177.300 -0.020 0.000 1.153 196 P CA 1.813 64.903 63.100 -0.017 0.000 0.858 196 P CB -1.061 30.632 31.700 -0.012 0.000 0.789 197 P HA -0.061 nan 4.420 nan 0.000 0.221 197 P C 1.344 178.625 177.300 -0.031 0.000 1.150 197 P CA 1.504 64.593 63.100 -0.018 0.000 0.800 197 P CB -0.544 31.149 31.700 -0.011 0.000 0.787 198 A N -0.199 122.596 122.820 -0.041 0.000 1.898 198 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 198 A C 2.165 179.692 177.584 -0.095 0.000 1.181 198 A CA 1.192 53.184 52.037 -0.073 0.000 0.620 198 A CB -1.590 17.368 19.000 -0.069 0.000 0.819 198 A HN 0.091 nan 8.150 nan 0.000 0.442 199 L N -0.622 120.562 121.223 -0.064 0.000 2.079 199 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 199 L C 2.620 179.458 176.870 -0.053 0.000 1.081 199 L CA 1.869 56.674 54.840 -0.059 0.000 0.752 199 L CB -0.573 41.466 42.059 -0.033 0.000 0.896 199 L HN 0.515 nan 8.230 nan 0.000 0.433 200 E N 0.928 121.105 120.200 -0.039 0.000 2.110 200 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 200 E C 2.189 178.773 176.600 -0.026 0.000 0.988 200 E CA 1.234 57.620 56.400 -0.024 0.000 0.804 200 E CB -0.011 29.682 29.700 -0.013 0.000 0.745 200 E HN 0.288 nan 8.360 nan 0.000 0.458 201 R N -0.348 120.122 120.500 -0.050 0.000 2.193 201 R HA -0.021 4.318 4.340 -0.002 0.000 0.229 201 R C 1.847 178.098 176.300 -0.082 0.000 1.110 201 R CA 1.116 57.189 56.100 -0.046 0.000 0.988 201 R CB -0.181 30.076 30.300 -0.071 0.000 0.871 201 R HN 0.268 nan 8.270 nan 0.000 0.458 202 L N -1.023 120.117 121.223 -0.138 0.000 2.585 202 L HA 0.249 4.588 4.340 -0.002 0.000 0.226 202 L C 1.013 177.868 176.870 -0.024 0.000 1.113 202 L CA 0.256 55.017 54.840 -0.131 0.000 0.876 202 L CB 0.584 42.535 42.059 -0.180 0.000 1.072 202 L HN 0.417 nan 8.230 nan 0.000 0.468 203 G N 0.056 108.850 108.800 -0.010 0.000 2.132 203 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.234 203 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.234 203 G C 0.362 175.263 174.900 0.002 0.000 0.989 203 G CA -0.152 44.953 45.100 0.007 0.000 0.676 203 G HN 0.498 nan 8.290 nan 0.000 0.522 204 G N -0.648 108.146 108.800 -0.010 0.000 2.537 204 G HA2 0.915 4.873 3.960 -0.002 0.000 0.323 204 G HA3 0.915 4.873 3.960 -0.002 0.000 0.323 204 G C -0.233 174.662 174.900 -0.007 0.000 1.207 204 G CA -0.307 44.790 45.100 -0.006 0.000 0.976 204 G HN 1.093 nan 8.290 nan 0.000 0.487 205 R N -0.788 119.710 120.500 -0.003 0.000 2.740 205 R HA 0.619 4.958 4.340 -0.002 0.000 0.273 205 R C -1.646 174.653 176.300 -0.002 0.000 0.998 205 R CA -0.982 55.116 56.100 -0.004 0.000 0.900 205 R CB 1.490 31.788 30.300 -0.003 0.000 1.223 205 R HN 0.445 nan 8.270 nan 0.000 0.466 206 L N 2.190 123.411 121.223 -0.003 0.000 2.360 206 L HA 0.456 4.794 4.340 -0.002 0.000 0.276 206 L C 0.277 177.148 176.870 0.002 0.000 1.121 206 L CA 0.718 55.558 54.840 -0.000 0.000 0.845 206 L CB 1.210 43.268 42.059 -0.003 0.000 1.143 206 L HN 0.900 nan 8.230 nan 0.000 0.452 207 G N 3.603 112.406 108.800 0.005 0.000 2.773 207 G HA2 0.192 4.151 3.960 -0.002 0.000 0.186 207 G HA3 0.192 4.151 3.960 -0.002 0.000 0.186 207 G C -0.553 174.353 174.900 0.010 0.000 1.411 207 G CA -0.498 44.604 45.100 0.004 0.000 1.054 207 G HN 0.680 nan 8.290 nan 0.000 0.579 208 E N -1.133 119.075 120.200 0.013 0.000 2.398 208 E HA 0.282 4.631 4.350 -0.002 0.000 0.263 208 E C -0.889 175.733 176.600 0.036 0.000 1.046 208 E CA -0.234 56.179 56.400 0.023 0.000 0.908 208 E CB 0.836 30.550 29.700 0.023 0.000 0.963 208 E HN 0.005 nan 8.360 nan 0.000 0.431 209 V N 5.951 125.893 119.914 0.046 0.000 2.304 209 V HA 0.171 4.290 4.120 -0.002 0.000 0.278 209 V C -0.461 175.699 176.094 0.110 0.000 1.018 209 V CA -0.687 61.658 62.300 0.075 0.000 0.814 209 V CB 0.879 32.733 31.823 0.051 0.000 1.021 209 V HN 0.532 nan 8.190 nan 0.000 0.440 210 L N 5.449 126.737 121.223 0.109 0.000 2.265 210 L HA 0.782 5.121 4.340 -0.002 0.000 0.288 210 L C 0.536 177.451 176.870 0.075 0.000 1.058 210 L CA 0.135 55.025 54.840 0.084 0.000 0.809 210 L CB 0.958 43.053 42.059 0.060 0.000 1.179 210 L HN 0.662 nan 8.230 nan 0.000 0.429 211 A N 6.095 128.935 122.820 0.034 0.000 2.309 211 A HA 0.727 5.046 4.320 -0.002 0.000 0.298 211 A C -0.811 176.696 177.584 -0.127 0.000 1.165 211 A CA -0.376 51.565 52.037 -0.160 0.000 0.821 211 A CB 0.389 19.327 19.000 -0.104 0.000 1.102 211 A HN 0.892 nan 8.150 nan 0.000 0.500 212 L N -0.758 120.355 121.223 -0.184 0.000 2.630 212 L HA 0.662 5.001 4.340 -0.002 0.000 0.258 212 L C -0.810 175.991 176.870 -0.114 0.000 1.072 212 L CA -0.678 54.100 54.840 -0.103 0.000 0.885 212 L CB 1.295 43.322 42.059 -0.053 0.000 1.502 212 L HN 0.600 nan 8.230 nan 0.000 0.406 213 Q N 0.956 120.712 119.800 -0.074 0.000 2.333 213 Q HA 0.554 4.893 4.340 -0.002 0.000 0.267 213 Q C -1.322 174.644 176.000 -0.057 0.000 1.012 213 Q CA -1.042 54.720 55.803 -0.068 0.000 0.824 213 Q CB 2.817 31.522 28.738 -0.054 0.000 1.290 213 Q HN 0.677 nan 8.270 nan 0.000 0.449 214 L N 4.867 126.053 121.223 -0.061 0.000 2.499 214 L HA 0.078 4.417 4.340 -0.002 0.000 0.273 214 L C -1.754 175.082 176.870 -0.057 0.000 1.195 214 L CA -0.846 53.958 54.840 -0.060 0.000 0.882 214 L CB 0.489 42.504 42.059 -0.073 0.000 1.133 214 L HN 0.487 nan 8.230 nan 0.000 0.483 215 P HA -0.177 nan 4.420 nan 0.000 0.216 215 P C 1.258 178.521 177.300 -0.062 0.000 1.153 215 P CA 1.705 64.773 63.100 -0.053 0.000 0.858 215 P CB 0.161 31.829 31.700 -0.053 0.000 0.789 216 L N -1.916 119.262 121.223 -0.074 0.000 2.513 216 L HA 0.096 4.435 4.340 -0.002 0.000 0.222 216 L C 2.119 178.949 176.870 -0.067 0.000 1.096 216 L CA 0.911 55.707 54.840 -0.073 0.000 0.857 216 L CB -0.409 41.597 42.059 -0.087 0.000 1.026 216 L HN 0.021 nan 8.230 nan 0.000 0.469 217 S N -1.411 114.248 115.700 -0.069 0.000 2.497 217 S HA 0.221 4.690 4.470 -0.002 0.000 0.221 217 S C 1.646 176.213 174.600 -0.054 0.000 1.037 217 S CA 0.470 58.631 58.200 -0.064 0.000 0.920 217 S CB 0.600 63.754 63.200 -0.076 0.000 0.800 217 S HN 0.358 nan 8.310 nan 0.000 0.505 218 G N 1.634 110.402 108.800 -0.054 0.000 2.148 218 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 218 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 218 G C -0.227 174.642 174.900 -0.050 0.000 0.981 218 G CA 0.277 45.349 45.100 -0.048 0.000 0.670 218 G HN 0.637 nan 8.290 nan 0.000 0.528 219 E N 0.429 120.595 120.200 -0.056 0.000 2.413 219 E HA 0.421 4.770 4.350 -0.002 0.000 0.263 219 E C 0.895 177.459 176.600 -0.061 0.000 1.015 219 E CA 0.316 56.683 56.400 -0.054 0.000 0.916 219 E CB 0.763 30.426 29.700 -0.061 0.000 0.947 219 E HN 0.684 nan 8.360 nan 0.000 0.440 220 A N 4.012 126.798 122.820 -0.056 0.000 2.371 220 A HA 0.349 4.668 4.320 -0.002 0.000 0.257 220 A C 0.050 177.576 177.584 -0.097 0.000 1.089 220 A CA -0.258 51.726 52.037 -0.088 0.000 0.794 220 A CB 0.536 19.497 19.000 -0.063 0.000 1.029 220 A HN 0.457 nan 8.150 nan 0.000 0.488 221 R N 0.271 120.659 120.500 -0.186 0.000 2.774 221 R HA 0.542 4.881 4.340 -0.002 0.000 0.272 221 R C -1.655 174.437 176.300 -0.347 0.000 1.000 221 R CA -0.665 55.349 56.100 -0.145 0.000 0.906 221 R CB 1.645 31.899 30.300 -0.076 0.000 1.227 221 R HN 0.923 nan 8.270 nan 0.000 0.468 222 H N 0.258 119.337 119.070 0.014 0.000 2.679 222 H HA 0.466 5.021 4.556 -0.001 0.000 0.360 222 H C -0.638 174.709 175.328 0.032 0.000 1.105 222 H CA -0.542 55.518 56.048 0.021 0.000 1.196 222 H CB 1.948 31.720 29.762 0.017 0.000 1.636 222 H HN 0.148 nan 8.280 nan 0.000 0.531 223 L N 3.407 124.717 121.223 0.144 0.000 2.265 223 L HA 0.414 4.753 4.340 -0.002 0.000 0.289 223 L C -0.576 176.364 176.870 0.116 0.000 1.033 223 L CA -0.953 53.960 54.840 0.121 0.000 0.814 223 L CB 1.044 43.171 42.059 0.113 0.000 1.203 223 L HN 0.319 nan 8.230 nan 0.000 0.423 224 V N 4.774 124.747 119.914 0.099 0.000 2.350 224 V HA 0.237 4.356 4.120 -0.002 0.000 0.276 224 V C 0.321 176.453 176.094 0.062 0.000 1.028 224 V CA -0.590 61.752 62.300 0.070 0.000 0.860 224 V CB 1.752 33.605 31.823 0.049 0.000 0.990 224 V HN 0.406 nan 8.190 nan 0.000 0.453 225 V N 7.135 127.079 119.914 0.049 0.000 2.461 225 V HA 0.361 4.480 4.120 -0.002 0.000 0.275 225 V C 0.055 176.164 176.094 0.025 0.000 1.047 225 V CA -0.313 62.009 62.300 0.037 0.000 0.955 225 V CB 1.289 33.124 31.823 0.020 0.000 0.988 225 V HN 0.622 nan 8.190 nan 0.000 0.471 226 L N 5.321 126.560 121.223 0.027 0.000 2.280 226 L HA 0.552 4.891 4.340 -0.002 0.000 0.287 226 L C 0.164 177.044 176.870 0.016 0.000 1.023 226 L CA -0.377 54.476 54.840 0.021 0.000 0.819 226 L CB 1.284 43.359 42.059 0.028 0.000 1.212 226 L HN 0.602 nan 8.230 nan 0.000 0.420 227 E N 2.289 122.495 120.200 0.008 0.000 2.266 227 E HA 0.252 4.601 4.350 -0.002 0.000 0.277 227 E C -0.706 175.901 176.600 0.012 0.000 1.018 227 E CA -0.884 55.520 56.400 0.005 0.000 0.840 227 E CB 1.937 31.636 29.700 -0.002 0.000 1.082 227 E HN 0.185 nan 8.360 nan 0.000 0.395 228 K N 1.446 121.857 120.400 0.018 0.000 2.264 228 K HA 0.104 4.423 4.320 -0.002 0.000 0.277 228 K C 0.344 176.954 176.600 0.017 0.000 1.067 228 K CA -0.030 56.272 56.287 0.024 0.000 0.900 228 K CB 0.461 32.986 32.500 0.042 0.000 1.124 228 K HN 0.556 nan 8.250 nan 0.000 0.469 229 T N 0.425 114.987 114.554 0.013 0.000 2.985 229 T HA 0.507 4.856 4.350 -0.002 0.000 0.254 229 T C 0.373 175.080 174.700 0.012 0.000 1.021 229 T CA 0.111 62.217 62.100 0.010 0.000 0.957 229 T CB 0.387 69.258 68.868 0.005 0.000 1.047 229 T HN 0.381 nan 8.240 nan 0.000 0.511 230 A N 1.215 124.044 122.820 0.015 0.000 2.610 230 A HA 0.761 5.080 4.320 -0.002 0.000 0.291 230 A C -3.242 174.356 177.584 0.023 0.000 1.086 230 A CA -1.786 50.262 52.037 0.017 0.000 0.677 230 A CB 0.658 19.668 19.000 0.016 0.000 1.278 230 A HN 0.057 nan 8.150 nan 0.000 0.414 231 P HA 0.224 nan 4.420 nan 0.000 0.266 231 P C -0.219 177.104 177.300 0.037 0.000 1.195 231 P CA 0.482 63.599 63.100 0.028 0.000 0.768 231 P CB 0.404 32.117 31.700 0.023 0.000 0.838 232 T N 5.242 119.821 114.554 0.042 0.000 2.814 232 T HA 0.224 4.572 4.350 -0.002 0.000 0.297 232 T C -2.032 172.717 174.700 0.082 0.000 0.956 232 T CA -0.838 61.303 62.100 0.068 0.000 1.123 232 T CB -0.314 68.590 68.868 0.061 0.000 0.902 232 T HN 0.288 nan 8.240 nan 0.000 0.528 233 P HA 0.106 nan 4.420 nan 0.000 0.268 233 P C -1.639 175.677 177.300 0.027 0.000 1.208 233 P CA -1.303 61.846 63.100 0.082 0.000 0.777 233 P CB 0.139 31.912 31.700 0.122 0.000 0.875 234 P HA -0.137 nan 4.420 nan 0.000 0.225 234 P C 0.909 178.122 177.300 -0.145 0.000 1.148 234 P CA 1.112 64.174 63.100 -0.064 0.000 0.779 234 P CB -0.299 31.367 31.700 -0.056 0.000 0.780 235 A N -1.713 120.937 122.820 -0.284 0.000 2.070 235 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 235 A C 0.516 177.738 177.584 -0.604 0.000 1.159 235 A CA 0.981 52.701 52.037 -0.527 0.000 0.656 235 A CB -0.957 17.566 19.000 -0.795 0.000 0.800 235 A HN 0.149 nan 8.150 nan 0.000 0.453 236 Y N -0.693 119.592 120.300 -0.026 0.000 2.468 236 Y HA 0.498 5.047 4.550 -0.002 0.000 0.342 236 Y C -2.320 173.545 175.900 -0.060 0.000 1.021 236 Y CA -3.334 54.746 58.100 -0.033 0.000 1.079 236 Y CB 1.115 39.560 38.460 -0.026 0.000 1.226 236 Y HN -0.018 nan 8.280 nan 0.000 0.460 237 P HA 0.276 nan 4.420 nan 0.000 0.277 237 P C -0.488 176.864 177.300 0.086 0.000 1.240 237 P CA -0.477 62.705 63.100 0.138 0.000 0.798 237 P CB 1.295 33.021 31.700 0.042 0.000 0.979 238 R N 0.540 121.115 120.500 0.126 0.000 2.747 238 R HA 0.195 4.534 4.340 -0.002 0.000 0.278 238 R C 1.225 177.549 176.300 0.039 0.000 1.153 238 R CA -0.417 55.718 56.100 0.057 0.000 1.206 238 R CB 0.160 30.516 30.300 0.094 0.000 1.161 238 R HN 0.585 nan 8.270 nan 0.000 0.589 239 R N 0.630 121.145 120.500 0.026 0.000 2.707 239 R HA 0.215 4.553 4.340 -0.002 0.000 0.270 239 R C -2.369 173.946 176.300 0.024 0.000 1.083 239 R CA -1.559 54.552 56.100 0.017 0.000 1.182 239 R CB -0.283 30.023 30.300 0.010 0.000 1.084 239 R HN 0.218 nan 8.270 nan 0.000 0.528 240 P HA -0.015 nan 4.420 nan 0.000 0.261 240 P C 0.430 177.739 177.300 0.016 0.000 1.183 240 P CA 1.593 64.702 63.100 0.015 0.000 0.761 240 P CB 0.623 32.326 31.700 0.005 0.000 0.785 241 G N 1.833 110.643 108.800 0.016 0.000 2.225 241 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.254 241 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.254 241 G C 1.004 175.904 174.900 -0.000 0.000 0.988 241 G CA 0.272 45.375 45.100 0.005 0.000 0.625 241 G HN 0.403 nan 8.290 nan 0.000 0.527 242 V N 1.609 121.540 119.914 0.028 0.000 2.453 242 V HA -0.050 4.069 4.120 -0.002 0.000 0.247 242 V C 0.643 176.775 176.094 0.064 0.000 1.048 242 V CA 2.511 64.846 62.300 0.058 0.000 1.049 242 V CB -0.864 31.021 31.823 0.104 0.000 0.672 242 V HN 0.359 nan 8.190 nan 0.000 0.457 243 P HA -0.182 nan 4.420 nan 0.000 0.217 243 P C 1.672 178.988 177.300 0.027 0.000 1.150 243 P CA 1.514 64.652 63.100 0.062 0.000 0.832 243 P CB 0.098 31.833 31.700 0.058 0.000 0.787 244 E N 0.527 120.730 120.200 0.004 0.000 2.047 244 E HA -0.233 4.116 4.350 -0.002 0.000 0.191 244 E C 2.096 178.660 176.600 -0.061 0.000 0.987 244 E CA 1.119 57.508 56.400 -0.018 0.000 0.799 244 E CB -0.156 29.534 29.700 -0.016 0.000 0.752 244 E HN 0.157 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 0.012 4.351 4.340 -0.002 0.000 0.203 245 R C 0.306 176.325 176.300 -0.468 0.000 1.011 245 R CA 0.864 56.789 56.100 -0.292 0.000 1.007 245 R CB 0.098 30.180 30.300 -0.363 0.000 0.911 245 R HN 0.158 nan 8.270 nan 0.000 0.468 246 H N 1.110 120.193 119.070 0.023 0.000 2.379 246 H HA 0.391 4.946 4.556 -0.002 0.000 0.229 246 H C -2.499 172.845 175.328 0.028 0.000 1.423 246 H CA -2.654 53.408 56.048 0.024 0.000 1.375 246 H CB 0.916 30.695 29.762 0.029 0.000 1.592 246 H HN 0.161 nan 8.280 nan 0.000 0.507 247 P HA 0.017 nan 4.420 nan 0.000 0.269 247 P C 1.334 178.669 177.300 0.058 0.000 1.217 247 P CA -0.244 62.890 63.100 0.058 0.000 0.783 247 P CB 1.407 33.124 31.700 0.027 0.000 0.898 248 L N 0.177 121.416 121.223 0.027 0.000 2.465 248 L HA -0.016 4.323 4.340 -0.002 0.000 0.224 248 L C 0.968 177.839 176.870 0.001 0.000 1.145 248 L CA 0.754 55.597 54.840 0.006 0.000 0.834 248 L CB -0.521 41.502 42.059 -0.059 0.000 0.944 248 L HN 0.572 nan 8.230 nan 0.000 0.451 249 c N 0.000 118.602 118.600 0.004 0.000 2.653 249 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 249 c CA 0.000 56.330 56.329 0.002 0.000 1.963 249 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568