REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g8a_1_E 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 0.000 176.122 176.300 -0.297 0.000 1.140 1 M CA 0.000 55.036 55.300 -0.441 0.000 0.988 1 M CB 0.000 32.042 32.600 -0.929 0.000 1.302 5 K N 0.315 120.761 120.400 0.077 0.000 2.177 5 K HA 0.740 5.061 4.320 0.002 0.000 0.238 5 K C -0.708 175.976 176.600 0.141 0.000 1.015 5 K CA -1.015 55.333 56.287 0.100 0.000 0.922 5 K CB 1.172 33.718 32.500 0.077 0.000 1.127 5 K HN 0.514 nan 8.250 nan 0.000 0.469 6 H N 1.292 120.398 119.070 0.059 0.000 3.287 6 H HA 0.186 4.743 4.556 0.002 0.000 0.329 6 H C -2.324 173.055 175.328 0.086 0.000 1.130 6 H CA -1.789 54.301 56.048 0.070 0.000 1.593 6 H CB 1.236 31.044 29.762 0.077 0.000 1.916 6 H HN 0.373 nan 8.280 nan 0.000 0.503 7 P HA -0.068 nan 4.420 nan 0.000 0.216 7 P C 0.867 178.321 177.300 0.256 0.000 1.154 7 P CA 1.705 64.908 63.100 0.171 0.000 0.865 7 P CB 0.289 32.031 31.700 0.069 0.000 0.789 8 G N -1.552 107.493 108.800 0.409 0.000 4.912 8 G HA2 0.545 4.507 3.960 0.002 0.000 0.307 8 G HA3 0.545 4.507 3.960 0.002 0.000 0.307 8 G C -0.020 175.024 174.900 0.239 0.000 1.381 8 G CA 0.194 45.471 45.100 0.294 0.000 1.057 8 G HN 0.527 nan 8.290 nan 0.000 0.593 9 G N -0.294 108.576 108.800 0.117 0.000 2.340 9 G HA2 0.345 4.306 3.960 0.002 0.000 0.299 9 G HA3 0.345 4.306 3.960 0.002 0.000 0.299 9 G C -1.060 173.797 174.900 -0.071 0.000 1.291 9 G CA -1.073 43.925 45.100 -0.169 0.000 0.841 9 G HN 0.311 nan 8.290 nan 0.000 0.500 10 L N 1.973 123.103 121.223 -0.156 0.000 2.455 10 L HA 0.326 4.667 4.340 0.002 0.000 0.272 10 L C 1.647 178.442 176.870 -0.126 0.000 1.174 10 L CA -0.194 54.514 54.840 -0.219 0.000 0.869 10 L CB 0.917 42.888 42.059 -0.148 0.000 1.130 10 L HN 0.787 nan 8.230 nan 0.000 0.474 11 S N 1.724 117.385 115.700 -0.065 0.000 2.606 11 S HA -0.017 4.454 4.470 0.002 0.000 0.257 11 S C 1.039 175.662 174.600 0.039 0.000 1.327 11 S CA -0.188 58.041 58.200 0.048 0.000 0.984 11 S CB 0.894 64.113 63.200 0.032 0.000 0.941 11 S HN 0.772 nan 8.310 nan 0.000 0.576 12 E N 0.575 120.829 120.200 0.091 0.000 2.085 12 E HA -0.251 4.100 4.350 0.002 0.000 0.194 12 E C 2.292 178.933 176.600 0.068 0.000 0.994 12 E CA 1.227 57.693 56.400 0.110 0.000 0.801 12 E CB -0.152 29.643 29.700 0.158 0.000 0.743 12 E HN 0.727 nan 8.360 nan 0.000 0.453 13 R N -0.349 120.166 120.500 0.025 0.000 2.092 13 R HA -0.094 4.247 4.340 0.002 0.000 0.231 13 R C 2.361 178.530 176.300 -0.218 0.000 1.119 13 R CA 1.445 57.455 56.100 -0.151 0.000 0.970 13 R CB -0.470 29.769 30.300 -0.102 0.000 0.864 13 R HN 0.261 nan 8.270 nan 0.000 0.440 14 G N 0.472 109.177 108.800 -0.158 0.000 2.421 14 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 14 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 14 G C 1.418 176.230 174.900 -0.145 0.000 1.171 14 G CA 0.556 45.540 45.100 -0.193 0.000 0.775 14 G HN 0.307 nan 8.290 nan 0.000 0.543 15 R N 0.458 120.904 120.500 -0.090 0.000 2.096 15 R HA 0.060 4.401 4.340 0.002 0.000 0.235 15 R C 2.978 179.244 176.300 -0.057 0.000 1.127 15 R CA 1.165 57.240 56.100 -0.040 0.000 0.968 15 R CB -0.304 30.002 30.300 0.010 0.000 0.861 15 R HN 0.355 nan 8.270 nan 0.000 0.440 16 A N 0.938 123.699 122.820 -0.098 0.000 1.930 16 A HA -0.077 4.245 4.320 0.002 0.000 0.217 16 A C 2.125 179.592 177.584 -0.195 0.000 1.175 16 A CA 0.880 52.835 52.037 -0.136 0.000 0.627 16 A CB -0.418 18.441 19.000 -0.236 0.000 0.815 16 A HN 0.177 nan 8.150 nan 0.000 0.443 17 L N -1.025 120.050 121.223 -0.246 0.000 2.017 17 L HA -0.186 4.156 4.340 0.002 0.000 0.208 17 L C 2.595 179.383 176.870 -0.137 0.000 1.073 17 L CA 1.495 56.212 54.840 -0.205 0.000 0.745 17 L CB -0.461 41.472 42.059 -0.211 0.000 0.894 17 L HN 0.493 nan 8.230 nan 0.000 0.432 18 L N -0.126 121.027 121.223 -0.117 0.000 2.012 18 L HA -0.236 4.105 4.340 0.002 0.000 0.210 18 L C 2.325 179.142 176.870 -0.089 0.000 1.073 18 L CA 1.739 56.519 54.840 -0.100 0.000 0.748 18 L CB -0.518 41.492 42.059 -0.082 0.000 0.891 18 L HN 0.115 nan 8.230 nan 0.000 0.431 19 L N -0.778 120.407 121.223 -0.063 0.000 2.017 19 L HA -0.229 4.112 4.340 0.002 0.000 0.208 19 L C 2.564 179.414 176.870 -0.034 0.000 1.073 19 L CA 1.652 56.472 54.840 -0.034 0.000 0.745 19 L CB -0.528 41.527 42.059 -0.008 0.000 0.894 19 L HN 0.378 nan 8.230 nan 0.000 0.432 20 E N -0.221 119.950 120.200 -0.049 0.000 2.051 20 E HA -0.181 4.170 4.350 0.002 0.000 0.192 20 E C 2.177 178.751 176.600 -0.044 0.000 0.991 20 E CA 1.086 57.461 56.400 -0.042 0.000 0.799 20 E CB -0.373 29.291 29.700 -0.060 0.000 0.748 20 E HN 0.560 nan 8.360 nan 0.000 0.449 21 G N 1.014 109.777 108.800 -0.061 0.000 2.440 21 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 21 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 21 G C 1.563 176.437 174.900 -0.044 0.000 1.154 21 G CA 0.960 46.026 45.100 -0.057 0.000 0.767 21 G HN 0.389 nan 8.290 nan 0.000 0.552 22 G N 0.748 109.518 108.800 -0.049 0.000 2.480 22 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 22 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 22 G C 1.796 176.690 174.900 -0.010 0.000 1.200 22 G CA 1.256 46.336 45.100 -0.034 0.000 0.782 22 G HN 0.478 nan 8.290 nan 0.000 0.554 23 K N 0.545 120.942 120.400 -0.006 0.000 2.074 23 K HA -0.083 4.238 4.320 0.002 0.000 0.209 23 K C 2.884 179.485 176.600 0.002 0.000 1.048 23 K CA 1.148 57.437 56.287 0.003 0.000 0.926 23 K CB -0.276 32.227 32.500 0.004 0.000 0.713 23 K HN 0.287 nan 8.250 nan 0.000 0.444 24 A N 0.860 123.676 122.820 -0.007 0.000 2.019 24 A HA -0.111 4.210 4.320 0.002 0.000 0.219 24 A C 1.909 179.492 177.584 -0.001 0.000 1.164 24 A CA 1.213 53.246 52.037 -0.006 0.000 0.644 24 A CB -0.398 18.593 19.000 -0.015 0.000 0.805 24 A HN 0.200 nan 8.150 nan 0.000 0.449 25 L N -1.761 119.462 121.223 -0.000 0.000 2.509 25 L HA 0.202 4.543 4.340 0.002 0.000 0.222 25 L C 1.581 178.462 176.870 0.019 0.000 1.123 25 L CA 0.577 55.423 54.840 0.009 0.000 0.856 25 L CB -0.064 41.999 42.059 0.007 0.000 0.985 25 L HN 0.576 nan 8.230 nan 0.000 0.456 26 G N 0.548 109.359 108.800 0.018 0.000 2.131 26 G HA2 -0.212 3.749 3.960 0.002 0.000 0.201 26 G HA3 -0.212 3.749 3.960 0.002 0.000 0.201 26 G C -0.137 174.783 174.900 0.033 0.000 1.000 26 G CA -0.382 44.734 45.100 0.025 0.000 0.680 26 G HN 0.173 nan 8.290 nan 0.000 0.514 27 L N 0.256 121.497 121.223 0.030 0.000 2.334 27 L HA 0.634 4.975 4.340 0.002 0.000 0.273 27 L C -0.549 176.349 176.870 0.046 0.000 1.013 27 L CA -1.082 53.784 54.840 0.044 0.000 0.816 27 L CB 1.862 43.945 42.059 0.040 0.000 1.278 27 L HN 0.102 nan 8.230 nan 0.000 0.431 28 D N 2.455 122.894 120.400 0.065 0.000 2.443 28 D HA 0.259 4.901 4.640 0.002 0.000 0.221 28 D C 0.385 176.745 176.300 0.100 0.000 1.097 28 D CA -0.154 53.883 54.000 0.060 0.000 0.865 28 D CB 0.967 41.793 40.800 0.043 0.000 1.034 28 D HN 0.391 nan 8.370 nan 0.000 0.511 29 L N 3.400 124.679 121.223 0.094 0.000 2.612 29 L HA 0.105 4.447 4.340 0.002 0.000 0.230 29 L C 2.269 179.210 176.870 0.118 0.000 1.140 29 L CA -0.135 54.803 54.840 0.163 0.000 0.896 29 L CB -0.041 42.065 42.059 0.078 0.000 1.065 29 L HN 0.398 nan 8.230 nan 0.000 0.447 30 K N 1.431 121.857 120.400 0.044 0.000 2.034 30 K HA -0.187 4.135 4.320 0.002 0.000 0.214 30 K C -0.484 176.089 176.600 -0.045 0.000 1.051 30 K CA 1.751 58.042 56.287 0.008 0.000 0.931 30 K CB -0.828 31.670 32.500 -0.004 0.000 0.715 30 K HN 0.251 nan 8.250 nan 0.000 0.446 31 P HA -0.089 nan 4.420 nan 0.000 0.230 31 P C 0.241 177.311 177.300 -0.383 0.000 1.158 31 P CA 1.163 64.073 63.100 -0.317 0.000 0.769 31 P CB 0.058 31.463 31.700 -0.491 0.000 0.807 32 H N -2.444 116.665 119.070 0.064 0.000 2.755 32 H HA 0.219 4.776 4.556 0.002 0.000 0.273 32 H C 1.522 176.942 175.328 0.154 0.000 1.055 32 H CA -0.383 55.708 56.048 0.072 0.000 1.191 32 H CB 0.055 29.906 29.762 0.147 0.000 1.536 32 H HN 0.032 nan 8.280 nan 0.000 0.529 33 L N 1.446 122.789 121.223 0.200 0.000 2.042 33 L HA -0.141 4.200 4.340 0.002 0.000 0.210 33 L C 2.120 179.072 176.870 0.136 0.000 1.076 33 L CA 1.654 56.602 54.840 0.181 0.000 0.749 33 L CB -0.127 41.991 42.059 0.098 0.000 0.893 33 L HN 0.079 nan 8.230 nan 0.000 0.432 34 E N -0.604 119.640 120.200 0.074 0.000 2.072 34 E HA -0.119 4.233 4.350 0.002 0.000 0.191 34 E C 2.274 178.881 176.600 0.012 0.000 0.985 34 E CA 1.252 57.678 56.400 0.044 0.000 0.801 34 E CB -0.604 29.113 29.700 0.028 0.000 0.750 34 E HN 0.498 nan 8.360 nan 0.000 0.452 35 A N 0.615 123.409 122.820 -0.044 0.000 1.883 35 A HA -0.164 4.157 4.320 0.002 0.000 0.217 35 A C 2.093 179.535 177.584 -0.237 0.000 1.186 35 A CA 1.300 53.231 52.037 -0.177 0.000 0.624 35 A CB -0.864 17.957 19.000 -0.298 0.000 0.822 35 A HN 0.171 nan 8.150 nan 0.000 0.444 36 F N 0.030 119.903 119.950 -0.128 0.000 2.186 36 F HA -0.106 4.423 4.527 0.002 0.000 0.299 36 F C 2.953 178.764 175.800 0.019 0.000 1.090 36 F CA 1.364 59.214 58.000 -0.250 0.000 1.307 36 F CB -0.586 38.211 39.000 -0.338 0.000 1.019 36 F HN 0.256 nan 8.300 nan 0.000 0.489 37 S N 0.058 115.883 115.700 0.210 0.000 2.356 37 S HA -0.194 4.277 4.470 0.002 0.000 0.223 37 S C 2.287 176.994 174.600 0.178 0.000 1.032 37 S CA 1.341 59.644 58.200 0.171 0.000 1.005 37 S CB -0.154 63.067 63.200 0.035 0.000 0.867 37 S HN 0.298 nan 8.310 nan 0.000 0.449 38 R N 0.037 120.594 120.500 0.095 0.000 2.105 38 R HA -0.063 4.279 4.340 0.002 0.000 0.239 38 R C 2.291 178.659 176.300 0.113 0.000 1.135 38 R CA 1.507 57.651 56.100 0.073 0.000 0.967 38 R CB -0.523 29.781 30.300 0.007 0.000 0.861 38 R HN 0.380 nan 8.270 nan 0.000 0.442 39 L N -0.069 121.234 121.223 0.134 0.000 2.056 39 L HA -0.177 4.164 4.340 0.002 0.000 0.207 39 L C 2.046 179.186 176.870 0.451 0.000 1.078 39 L CA 1.640 56.610 54.840 0.215 0.000 0.749 39 L CB -0.737 41.389 42.059 0.111 0.000 0.901 39 L HN 0.130 nan 8.230 nan 0.000 0.433 40 Y N 0.391 120.964 120.300 0.454 0.000 2.165 40 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 40 Y C 2.354 178.385 175.900 0.219 0.000 1.155 40 Y CA 1.826 60.152 58.100 0.377 0.000 1.164 40 Y CB -0.674 37.974 38.460 0.313 0.000 0.978 40 Y HN 0.250 nan 8.280 nan 0.000 0.513 41 A N 0.592 123.473 122.820 0.102 0.000 1.883 41 A HA -0.200 4.121 4.320 0.002 0.000 0.217 41 A C 2.330 179.908 177.584 -0.010 0.000 1.186 41 A CA 2.080 54.107 52.037 -0.016 0.000 0.624 41 A CB -1.244 17.800 19.000 0.074 0.000 0.822 41 A HN 0.566 nan 8.150 nan 0.000 0.444 42 L N -0.757 120.526 121.223 0.101 0.000 2.083 42 L HA -0.185 4.157 4.340 0.002 0.000 0.209 42 L C 2.593 179.656 176.870 0.321 0.000 1.083 42 L CA 0.995 55.957 54.840 0.204 0.000 0.752 42 L CB -0.560 41.592 42.059 0.156 0.000 0.899 42 L HN 0.381 nan 8.230 nan 0.000 0.433 43 L N -0.930 120.442 121.223 0.248 0.000 2.017 43 L HA -0.220 4.121 4.340 0.002 0.000 0.208 43 L C 2.902 179.706 176.870 -0.109 0.000 1.073 43 L CA 1.066 55.945 54.840 0.065 0.000 0.745 43 L CB -0.518 41.599 42.059 0.097 0.000 0.894 43 L HN 0.330 nan 8.230 nan 0.000 0.432 44 Q N -0.081 119.579 119.800 -0.234 0.000 2.050 44 Q HA -0.259 4.082 4.340 0.002 0.000 0.202 44 Q C 2.017 177.953 176.000 -0.105 0.000 0.980 44 Q CA 1.774 57.437 55.803 -0.232 0.000 0.840 44 Q CB -0.460 28.060 28.738 -0.364 0.000 0.898 44 Q HN 0.561 nan 8.270 nan 0.000 0.424 45 E N 0.531 120.698 120.200 -0.055 0.000 2.130 45 E HA -0.129 4.222 4.350 0.002 0.000 0.196 45 E C 0.455 177.059 176.600 0.007 0.000 0.998 45 E CA 0.829 57.226 56.400 -0.004 0.000 0.806 45 E CB 0.068 29.788 29.700 0.033 0.000 0.738 45 E HN 0.213 nan 8.360 nan 0.000 0.459 58 E N 1.070 121.262 120.200 -0.013 0.000 2.285 58 E HA 0.064 4.415 4.350 0.002 0.000 0.194 58 E C 1.934 178.559 176.600 0.042 0.000 0.997 58 E CA 1.748 58.152 56.400 0.006 0.000 0.845 58 E CB 0.029 29.751 29.700 0.037 0.000 0.782 58 E HN 0.584 nan 8.360 nan 0.000 0.491 59 E N 0.397 120.608 120.200 0.018 0.000 2.047 59 E HA -0.241 4.111 4.350 0.002 0.000 0.191 59 E C 1.950 178.427 176.600 -0.206 0.000 0.987 59 E CA 1.290 57.608 56.400 -0.136 0.000 0.799 59 E CB -0.149 29.407 29.700 -0.240 0.000 0.752 59 E HN 0.415 nan 8.360 nan 0.000 0.449 60 E N -0.055 120.046 120.200 -0.165 0.000 2.085 60 E HA -0.191 4.160 4.350 0.002 0.000 0.194 60 E C 2.087 178.557 176.600 -0.216 0.000 0.994 60 E CA 1.385 57.676 56.400 -0.181 0.000 0.801 60 E CB 0.070 29.684 29.700 -0.142 0.000 0.743 60 E HN 0.168 nan 8.360 nan 0.000 0.453 61 V N 0.480 120.272 119.914 -0.203 0.000 2.332 61 V HA -0.253 3.868 4.120 0.002 0.000 0.248 61 V C 2.400 178.244 176.094 -0.416 0.000 1.055 61 V CA 1.544 63.669 62.300 -0.292 0.000 1.038 61 V CB -0.195 31.499 31.823 -0.215 0.000 0.651 61 V HN 0.240 nan 8.190 nan 0.000 0.450 62 V N -0.584 119.157 119.914 -0.288 0.000 2.358 62 V HA -0.186 3.936 4.120 0.002 0.000 0.246 62 V C 2.389 178.099 176.094 -0.640 0.000 1.047 62 V CA 1.738 63.814 62.300 -0.375 0.000 1.035 62 V CB -0.258 31.467 31.823 -0.162 0.000 0.658 62 V HN 0.406 nan 8.190 nan 0.000 0.452 63 V N -0.058 119.572 119.914 -0.474 0.000 2.469 63 V HA -0.222 3.899 4.120 0.002 0.000 0.251 63 V C 2.593 178.554 176.094 -0.221 0.000 1.064 63 V CA 1.594 63.697 62.300 -0.328 0.000 1.066 63 V CB -0.724 30.977 31.823 -0.203 0.000 0.667 63 V HN 0.481 nan 8.190 nan 0.000 0.461 64 K N -0.449 119.791 120.400 -0.267 0.000 2.097 64 K HA -0.151 4.170 4.320 0.002 0.000 0.206 64 K C 1.966 178.468 176.600 -0.163 0.000 1.049 64 K CA 1.622 57.777 56.287 -0.221 0.000 0.933 64 K CB -0.636 31.698 32.500 -0.277 0.000 0.717 64 K HN 0.635 nan 8.250 nan 0.000 0.442 65 H N -0.663 118.284 119.070 -0.205 0.000 2.357 65 H HA -0.050 4.508 4.556 0.002 0.000 0.301 65 H C 1.881 177.282 175.328 0.122 0.000 1.082 65 H CA 1.013 56.953 56.048 -0.180 0.000 1.342 65 H CB -0.010 29.456 29.762 -0.493 0.000 1.389 65 H HN 0.027 nan 8.280 nan 0.000 0.511 66 F N 0.648 120.734 119.950 0.226 0.000 2.095 66 F HA -0.188 4.340 4.527 0.002 0.000 0.298 66 F C 2.272 178.092 175.800 0.033 0.000 1.104 66 F CA 1.057 59.174 58.000 0.195 0.000 1.232 66 F CB -0.993 37.973 39.000 -0.057 0.000 0.987 66 F HN 0.107 nan 8.300 nan 0.000 0.475 67 L N -0.528 120.788 121.223 0.154 0.000 2.056 67 L HA -0.210 4.131 4.340 0.002 0.000 0.207 67 L C 2.211 179.118 176.870 0.062 0.000 1.078 67 L CA 1.628 56.494 54.840 0.043 0.000 0.749 67 L CB -0.697 41.352 42.059 -0.017 0.000 0.901 67 L HN 0.058 nan 8.230 nan 0.000 0.433 68 D N -0.341 120.108 120.400 0.082 0.000 2.123 68 D HA -0.178 4.463 4.640 0.002 0.000 0.196 68 D C 2.245 178.612 176.300 0.112 0.000 0.992 68 D CA 1.501 55.551 54.000 0.084 0.000 0.833 68 D CB 0.148 41.007 40.800 0.099 0.000 0.954 68 D HN 0.083 nan 8.370 nan 0.000 0.455 69 S N -0.599 115.212 115.700 0.184 0.000 2.368 69 S HA -0.093 4.378 4.470 0.002 0.000 0.225 69 S C 1.997 176.639 174.600 0.070 0.000 1.030 69 S CA 0.626 58.929 58.200 0.171 0.000 0.999 69 S CB -0.276 63.108 63.200 0.307 0.000 0.844 69 S HN 0.333 nan 8.310 nan 0.000 0.459 70 L N 1.747 123.010 121.223 0.067 0.000 2.465 70 L HA -0.059 4.282 4.340 0.002 0.000 0.224 70 L C 2.648 179.525 176.870 0.011 0.000 1.145 70 L CA 1.180 56.025 54.840 0.008 0.000 0.834 70 L CB -1.094 40.963 42.059 -0.004 0.000 0.944 70 L HN 0.476 nan 8.230 nan 0.000 0.451 71 T N -2.592 111.982 114.554 0.034 0.000 2.897 71 T HA -0.179 4.173 4.350 0.002 0.000 0.271 71 T C 1.779 176.527 174.700 0.079 0.000 1.084 71 T CA 0.749 62.877 62.100 0.047 0.000 1.123 71 T CB -0.433 68.462 68.868 0.045 0.000 0.865 71 T HN 0.288 nan 8.240 nan 0.000 0.496 72 L N -0.344 120.918 121.223 0.066 0.000 2.189 72 L HA -0.063 4.279 4.340 0.002 0.000 0.214 72 L C 2.218 179.258 176.870 0.284 0.000 1.097 72 L CA 0.905 55.831 54.840 0.144 0.000 0.764 72 L CB -0.597 41.414 42.059 -0.080 0.000 0.900 72 L HN 0.296 nan 8.230 nan 0.000 0.436 73 L N -0.741 120.556 121.223 0.122 0.000 2.551 73 L HA -0.067 4.274 4.340 0.002 0.000 0.228 73 L C 2.235 179.225 176.870 0.200 0.000 1.153 73 L CA 0.888 55.843 54.840 0.192 0.000 0.851 73 L CB -0.548 41.555 42.059 0.074 0.000 0.959 73 L HN 0.096 nan 8.230 nan 0.000 0.451 74 R N -0.282 120.315 120.500 0.162 0.000 2.307 74 R HA 0.186 4.527 4.340 0.002 0.000 0.199 74 R C 0.082 176.455 176.300 0.121 0.000 1.000 74 R CA 0.333 56.503 56.100 0.115 0.000 1.023 74 R CB -0.494 29.854 30.300 0.080 0.000 0.908 74 R HN 0.282 nan 8.270 nan 0.000 0.473 75 L N 2.466 123.797 121.223 0.181 0.000 2.341 75 L HA 0.352 4.693 4.340 0.002 0.000 0.278 75 L C -1.969 174.933 176.870 0.054 0.000 1.005 75 L CA -2.020 52.879 54.840 0.099 0.000 0.818 75 L CB 2.487 44.594 42.059 0.080 0.000 1.259 75 L HN -0.257 nan 8.230 nan 0.000 0.418 76 P HA 0.131 nan 4.420 nan 0.000 0.218 76 P C 0.315 177.493 177.300 -0.204 0.000 1.793 76 P CA 0.103 63.181 63.100 -0.037 0.000 0.941 76 P CB 0.094 31.784 31.700 -0.016 0.000 1.919 77 L N -1.757 119.127 121.223 -0.565 0.000 2.667 77 L HA 0.256 4.597 4.340 0.002 0.000 0.232 77 L C 0.550 176.893 176.870 -0.879 0.000 1.138 77 L CA 0.199 54.498 54.840 -0.901 0.000 0.921 77 L CB -0.056 41.182 42.059 -1.368 0.000 1.180 77 L HN 0.168 nan 8.230 nan 0.000 0.487 78 W N -0.808 120.503 121.300 0.020 0.000 2.506 78 W HA 0.285 4.946 4.660 0.002 0.000 0.394 78 W C 0.373 176.901 176.519 0.015 0.000 0.920 78 W CA -0.663 56.692 57.345 0.017 0.000 2.221 78 W CB 0.467 29.936 29.460 0.014 0.000 1.197 78 W HN -0.111 nan 8.180 nan 0.000 0.627 79 Q N 1.182 121.056 119.800 0.123 0.000 2.286 79 Q HA 0.503 4.844 4.340 0.002 0.000 0.257 79 Q C 0.819 176.865 176.000 0.077 0.000 0.941 79 Q CA 0.757 56.613 55.803 0.089 0.000 0.912 79 Q CB 1.185 29.949 28.738 0.043 0.000 1.192 79 Q HN 0.391 nan 8.270 nan 0.000 0.410 80 G N 4.119 112.962 108.800 0.073 0.000 2.725 80 G HA2 -0.175 3.786 3.960 0.002 0.000 0.220 80 G HA3 -0.175 3.786 3.960 0.002 0.000 0.220 80 G C -2.279 172.659 174.900 0.064 0.000 1.357 80 G CA -0.576 44.557 45.100 0.055 0.000 0.866 80 G HN 0.551 nan 8.290 nan 0.000 0.548 81 P HA 0.296 nan 4.420 nan 0.000 0.235 81 P C 0.618 177.951 177.300 0.056 0.000 1.725 81 P CA -0.223 62.904 63.100 0.046 0.000 0.894 81 P CB -0.455 31.262 31.700 0.029 0.000 1.704 82 L N -0.025 121.247 121.223 0.081 0.000 2.483 82 L HA 0.152 4.493 4.340 0.002 0.000 0.276 82 L C 1.371 178.311 176.870 0.116 0.000 1.213 82 L CA -0.119 54.779 54.840 0.096 0.000 0.843 82 L CB 0.255 42.388 42.059 0.124 0.000 1.107 82 L HN 0.021 nan 8.230 nan 0.000 0.487 83 R N 1.912 122.481 120.500 0.115 0.000 2.234 83 R HA 0.471 4.812 4.340 0.002 0.000 0.324 83 R C -1.284 175.205 176.300 0.316 0.000 1.054 83 R CA -0.387 55.811 56.100 0.163 0.000 0.912 83 R CB 0.795 31.114 30.300 0.033 0.000 1.030 83 R HN 0.428 nan 8.270 nan 0.000 0.455 84 V N 5.998 126.101 119.914 0.315 0.000 2.604 84 V HA 0.368 4.489 4.120 0.002 0.000 0.305 84 V C -0.759 175.396 176.094 0.101 0.000 1.043 84 V CA -0.994 61.456 62.300 0.251 0.000 0.888 84 V CB 1.744 33.688 31.823 0.202 0.000 0.995 84 V HN 0.590 nan 8.190 nan 0.000 0.429 85 L N 3.627 124.753 121.223 -0.163 0.000 2.305 85 L HA 0.672 5.013 4.340 0.002 0.000 0.284 85 L C -0.675 176.028 176.870 -0.278 0.000 1.013 85 L CA 0.078 54.623 54.840 -0.490 0.000 0.819 85 L CB 1.464 42.830 42.059 -1.155 0.000 1.227 85 L HN 0.707 nan 8.230 nan 0.000 0.417 86 D N 4.673 124.945 120.400 -0.214 0.000 2.373 86 D HA 0.280 4.921 4.640 0.002 0.000 0.227 86 D C -1.249 174.954 176.300 -0.161 0.000 1.091 86 D CA -0.217 53.699 54.000 -0.140 0.000 0.840 86 D CB 1.139 41.882 40.800 -0.095 0.000 1.060 86 D HN 0.460 nan 8.370 nan 0.000 0.502 87 L N 3.739 124.876 121.223 -0.143 0.000 2.282 87 L HA 0.576 4.917 4.340 0.002 0.000 0.288 87 L C 0.997 177.839 176.870 -0.047 0.000 1.033 87 L CA 0.284 55.044 54.840 -0.133 0.000 0.807 87 L CB 1.162 43.139 42.059 -0.136 0.000 1.209 87 L HN 0.660 nan 8.230 nan 0.000 0.423 88 G N 2.657 111.441 108.800 -0.026 0.000 2.298 88 G HA2 -0.322 3.639 3.960 0.002 0.000 0.287 88 G HA3 -0.322 3.639 3.960 0.002 0.000 0.287 88 G C 0.776 175.688 174.900 0.021 0.000 1.075 88 G CA 0.636 45.742 45.100 0.010 0.000 0.960 88 G HN 0.838 nan 8.290 nan 0.000 0.502 89 T N -0.727 113.839 114.554 0.020 0.000 3.007 89 T HA 0.318 4.669 4.350 0.002 0.000 0.270 89 T C 2.504 177.259 174.700 0.091 0.000 1.107 89 T CA 2.387 64.511 62.100 0.041 0.000 1.118 89 T CB -0.574 68.304 68.868 0.017 0.000 0.889 89 T HN 2.354 nan 8.240 nan 0.000 0.506 90 G N 0.789 109.633 108.800 0.073 0.000 2.611 90 G HA2 -0.311 3.651 3.960 0.002 0.000 0.301 90 G HA3 -0.311 3.651 3.960 0.002 0.000 0.301 90 G C 1.088 176.065 174.900 0.129 0.000 1.233 90 G CA 0.300 45.443 45.100 0.072 0.000 0.993 90 G HN 1.077 nan 8.290 nan 0.000 0.553 91 A N 0.617 123.530 122.820 0.154 0.000 2.255 91 A HA 0.535 4.856 4.320 0.002 0.000 0.206 91 A C 2.151 180.014 177.584 0.464 0.000 1.193 91 A CA 1.799 53.994 52.037 0.263 0.000 0.794 91 A CB -1.015 17.986 19.000 0.003 0.000 0.794 91 A HN 2.876 nan 8.150 nan 0.000 0.481 92 G N -1.728 107.236 108.800 0.274 0.000 2.427 92 G HA2 -0.122 3.839 3.960 0.002 0.000 0.193 92 G HA3 -0.122 3.839 3.960 0.002 0.000 0.193 92 G C -0.414 174.297 174.900 -0.315 0.000 1.086 92 G CA -0.362 44.731 45.100 -0.012 0.000 0.818 92 G HN 0.340 nan 8.290 nan 0.000 0.490 93 F N -0.216 119.754 119.950 0.034 0.000 2.556 93 F HA 0.580 5.108 4.527 0.002 0.000 0.314 93 F C -1.301 174.493 175.800 -0.009 0.000 1.106 93 F CA -2.228 55.787 58.000 0.024 0.000 0.911 93 F CB 2.650 41.656 39.000 0.010 0.000 1.190 93 F HN -0.082 nan 8.300 nan 0.000 0.448 94 P HA 0.094 nan 4.420 nan 0.000 0.255 94 P C 1.191 178.439 177.300 -0.086 0.000 1.248 94 P CA 0.473 63.621 63.100 0.080 0.000 0.807 94 P CB 0.401 32.130 31.700 0.047 0.000 1.150 95 G N 1.146 109.873 108.800 -0.122 0.000 2.418 95 G HA2 -0.202 3.760 3.960 0.002 0.000 0.217 95 G HA3 -0.202 3.760 3.960 0.002 0.000 0.217 95 G C 1.518 176.285 174.900 -0.222 0.000 1.158 95 G CA 0.424 45.422 45.100 -0.170 0.000 0.771 95 G HN 0.217 nan 8.290 nan 0.000 0.545 96 L N 0.674 121.721 121.223 -0.293 0.000 2.027 96 L HA -0.019 4.322 4.340 0.002 0.000 0.206 96 L C 0.080 176.752 176.870 -0.331 0.000 1.074 96 L CA 1.018 55.658 54.840 -0.334 0.000 0.745 96 L CB -1.133 40.681 42.059 -0.409 0.000 0.898 96 L HN 0.168 nan 8.230 nan 0.000 0.433 97 P HA -0.189 nan 4.420 nan 0.000 0.217 97 P C 1.749 178.968 177.300 -0.135 0.000 1.150 97 P CA 1.092 64.148 63.100 -0.072 0.000 0.832 97 P CB 0.060 31.870 31.700 0.183 0.000 0.787 98 L N 0.292 121.395 121.223 -0.199 0.000 2.017 98 L HA -0.156 4.185 4.340 0.002 0.000 0.208 98 L C 2.248 178.956 176.870 -0.270 0.000 1.073 98 L CA 2.113 56.777 54.840 -0.293 0.000 0.745 98 L CB -1.109 40.699 42.059 -0.419 0.000 0.894 98 L HN -0.233 nan 8.230 nan 0.000 0.432 99 K N 0.010 120.263 120.400 -0.246 0.000 2.097 99 K HA -0.104 4.217 4.320 0.002 0.000 0.205 99 K C 1.898 178.353 176.600 -0.241 0.000 1.050 99 K CA 1.813 57.976 56.287 -0.208 0.000 0.938 99 K CB -0.463 31.926 32.500 -0.184 0.000 0.718 99 K HN 0.498 nan 8.250 nan 0.000 0.442 100 I N 0.559 120.929 120.570 -0.334 0.000 2.163 100 I HA -0.248 3.923 4.170 0.002 0.000 0.243 100 I C 2.018 177.821 176.117 -0.523 0.000 1.085 100 I CA 1.545 62.576 61.300 -0.448 0.000 1.347 100 I CB -0.322 37.235 38.000 -0.739 0.000 1.044 100 I HN 0.129 nan 8.210 nan 0.000 0.408 101 V N -2.605 117.033 119.914 -0.461 0.000 3.506 101 V HA 0.184 4.306 4.120 0.002 0.000 0.263 101 V C 1.033 177.015 176.094 -0.187 0.000 1.203 101 V CA 0.456 62.479 62.300 -0.461 0.000 1.133 101 V CB -0.283 31.380 31.823 -0.267 0.000 0.802 101 V HN 0.240 nan 8.190 nan 0.000 0.459 102 R N 1.110 121.516 120.500 -0.156 0.000 2.651 102 R HA 0.389 4.730 4.340 0.002 0.000 0.282 102 R C -2.263 174.006 176.300 -0.052 0.000 1.565 102 R CA -1.865 54.198 56.100 -0.062 0.000 1.661 102 R CB 0.822 31.097 30.300 -0.042 0.000 1.189 102 R HN 0.345 nan 8.270 nan 0.000 0.621 103 P HA -0.092 nan 4.420 nan 0.000 0.222 103 P C 0.637 177.930 177.300 -0.013 0.000 1.147 103 P CA 1.007 64.085 63.100 -0.036 0.000 0.790 103 P CB 0.453 32.146 31.700 -0.011 0.000 0.780 104 E N -0.624 119.582 120.200 0.010 0.000 2.274 104 E HA -0.007 4.344 4.350 0.002 0.000 0.194 104 E C 0.570 177.189 176.600 0.032 0.000 0.996 104 E CA -0.053 56.361 56.400 0.023 0.000 0.840 104 E CB -0.258 29.464 29.700 0.037 0.000 0.772 104 E HN 0.299 nan 8.360 nan 0.000 0.491 105 L N 1.993 123.238 121.223 0.037 0.000 2.490 105 L HA 0.007 4.348 4.340 0.002 0.000 0.274 105 L C 0.416 177.310 176.870 0.040 0.000 1.201 105 L CA 0.022 54.898 54.840 0.060 0.000 0.869 105 L CB 0.123 42.220 42.059 0.063 0.000 1.123 105 L HN -0.044 nan 8.230 nan 0.000 0.484 106 E N 3.324 123.561 120.200 0.062 0.000 2.014 106 E HA 0.321 4.673 4.350 0.002 0.000 0.275 106 E C -1.190 175.461 176.600 0.085 0.000 0.997 106 E CA -0.503 55.930 56.400 0.056 0.000 0.804 106 E CB 0.833 30.564 29.700 0.052 0.000 1.090 106 E HN 0.279 nan 8.360 nan 0.000 0.401 107 L N 5.425 126.679 121.223 0.051 0.000 2.295 107 L HA 0.486 4.828 4.340 0.002 0.000 0.285 107 L C -1.313 175.590 176.870 0.055 0.000 1.035 107 L CA -0.779 54.086 54.840 0.042 0.000 0.806 107 L CB 1.677 43.722 42.059 -0.024 0.000 1.214 107 L HN 0.368 nan 8.230 nan 0.000 0.426 108 V N 6.487 126.445 119.914 0.074 0.000 2.384 108 V HA 0.431 4.552 4.120 0.002 0.000 0.287 108 V C -0.500 175.561 176.094 -0.054 0.000 1.020 108 V CA -0.532 61.799 62.300 0.052 0.000 0.850 108 V CB 1.499 33.419 31.823 0.161 0.000 0.987 108 V HN 0.515 nan 8.190 nan 0.000 0.436 109 L N 6.255 127.451 121.223 -0.045 0.000 2.276 109 L HA 0.593 4.934 4.340 0.002 0.000 0.286 109 L C -0.186 176.655 176.870 -0.048 0.000 1.024 109 L CA -0.167 54.634 54.840 -0.065 0.000 0.826 109 L CB 1.582 43.611 42.059 -0.049 0.000 1.211 109 L HN 0.347 nan 8.230 nan 0.000 0.422 110 V N 2.156 122.018 119.914 -0.087 0.000 2.532 110 V HA 0.570 4.691 4.120 0.002 0.000 0.295 110 V C -0.447 175.647 176.094 -0.000 0.000 1.041 110 V CA -0.448 61.815 62.300 -0.060 0.000 0.926 110 V CB 1.876 33.602 31.823 -0.162 0.000 0.992 110 V HN 0.743 nan 8.190 nan 0.000 0.457 111 D N 1.962 122.406 120.400 0.074 0.000 2.736 111 D HA 0.475 5.117 4.640 0.002 0.000 0.223 111 D C 0.280 176.712 176.300 0.220 0.000 1.231 111 D CA -0.206 53.861 54.000 0.111 0.000 0.818 111 D CB 2.770 43.630 40.800 0.100 0.000 1.587 111 D HN 0.512 nan 8.370 nan 0.000 0.463 112 A N 1.649 124.580 122.820 0.185 0.000 2.169 112 A HA 0.139 4.461 4.320 0.002 0.000 0.212 112 A C 0.806 178.640 177.584 0.417 0.000 1.153 112 A CA 0.718 52.895 52.037 0.234 0.000 0.756 112 A CB 0.120 19.191 19.000 0.118 0.000 0.813 112 A HN 0.374 nan 8.150 nan 0.000 0.471 113 T N -0.251 114.475 114.554 0.286 0.000 2.743 113 T HA 0.289 4.640 4.350 0.002 0.000 0.292 113 T C 1.056 175.721 174.700 -0.058 0.000 0.972 113 T CA -0.484 61.714 62.100 0.163 0.000 0.967 113 T CB 1.512 70.420 68.868 0.067 0.000 0.926 113 T HN 0.459 nan 8.240 nan 0.000 0.459 114 R N 3.326 123.589 120.500 -0.395 0.000 2.091 114 R HA -0.106 4.235 4.340 0.002 0.000 0.238 114 R C 2.206 178.249 176.300 -0.428 0.000 1.136 114 R CA 1.658 57.181 56.100 -0.962 0.000 0.959 114 R CB -0.016 29.437 30.300 -1.411 0.000 0.856 114 R HN 0.507 nan 8.270 nan 0.000 0.437 115 K N 0.084 120.337 120.400 -0.245 0.000 2.147 115 K HA -0.146 4.175 4.320 0.002 0.000 0.205 115 K C 1.639 178.214 176.600 -0.041 0.000 1.049 115 K CA 1.269 57.480 56.287 -0.126 0.000 0.936 115 K CB 0.157 32.606 32.500 -0.086 0.000 0.722 115 K HN -0.015 nan 8.250 nan 0.000 0.446 116 K N 0.532 120.913 120.400 -0.032 0.000 2.025 116 K HA -0.070 4.251 4.320 0.002 0.000 0.207 116 K C 2.107 178.756 176.600 0.081 0.000 1.049 116 K CA 0.998 57.310 56.287 0.042 0.000 0.933 116 K CB -0.609 31.912 32.500 0.035 0.000 0.714 116 K HN 0.030 nan 8.250 nan 0.000 0.438 117 V N 1.707 121.624 119.914 0.006 0.000 2.332 117 V HA -0.255 3.866 4.120 0.002 0.000 0.248 117 V C 2.434 178.525 176.094 -0.006 0.000 1.055 117 V CA 2.015 64.321 62.300 0.009 0.000 1.038 117 V CB -0.842 30.977 31.823 -0.006 0.000 0.651 117 V HN 0.292 nan 8.190 nan 0.000 0.450 118 A N -0.598 122.196 122.820 -0.043 0.000 1.933 118 A HA -0.231 4.090 4.320 0.002 0.000 0.218 118 A C 2.104 179.699 177.584 0.018 0.000 1.175 118 A CA 1.927 53.943 52.037 -0.035 0.000 0.628 118 A CB -0.698 18.263 19.000 -0.065 0.000 0.814 118 A HN 0.538 nan 8.150 nan 0.000 0.444 119 F N 0.813 120.730 119.950 -0.056 0.000 2.134 119 F HA -0.168 4.360 4.527 0.002 0.000 0.299 119 F C 2.190 177.972 175.800 -0.031 0.000 1.097 119 F CA 2.014 59.994 58.000 -0.034 0.000 1.264 119 F CB -0.287 38.703 39.000 -0.016 0.000 1.001 119 F HN 0.033 nan 8.300 nan 0.000 0.479 120 V N 0.661 120.579 119.914 0.006 0.000 2.295 120 V HA -0.294 3.827 4.120 0.002 0.000 0.246 120 V C 2.255 178.247 176.094 -0.170 0.000 1.049 120 V CA 2.293 64.530 62.300 -0.104 0.000 1.024 120 V CB -0.829 30.998 31.823 0.007 0.000 0.648 120 V HN 0.348 nan 8.190 nan 0.000 0.447 121 E N 0.058 120.194 120.200 -0.107 0.000 2.070 121 E HA -0.313 4.039 4.350 0.002 0.000 0.197 121 E C 2.410 178.923 176.600 -0.146 0.000 1.004 121 E CA 1.790 58.130 56.400 -0.099 0.000 0.805 121 E CB -0.287 29.376 29.700 -0.061 0.000 0.744 121 E HN 0.497 nan 8.360 nan 0.000 0.451 122 R N 0.782 121.169 120.500 -0.188 0.000 2.081 122 R HA -0.148 4.193 4.340 0.002 0.000 0.235 122 R C 2.284 178.411 176.300 -0.287 0.000 1.131 122 R CA 1.384 57.356 56.100 -0.212 0.000 0.960 122 R CB -0.233 29.943 30.300 -0.207 0.000 0.856 122 R HN 0.157 nan 8.270 nan 0.000 0.436 123 A N 1.186 123.736 122.820 -0.449 0.000 1.877 123 A HA -0.154 4.168 4.320 0.002 0.000 0.216 123 A C 2.187 179.615 177.584 -0.259 0.000 1.186 123 A CA 1.607 53.388 52.037 -0.427 0.000 0.620 123 A CB -0.575 18.096 19.000 -0.549 0.000 0.822 123 A HN 0.389 nan 8.150 nan 0.000 0.443 124 I N -0.743 119.696 120.570 -0.218 0.000 2.163 124 I HA -0.305 3.866 4.170 0.002 0.000 0.243 124 I C 2.583 178.623 176.117 -0.128 0.000 1.085 124 I CA 1.964 63.170 61.300 -0.157 0.000 1.347 124 I CB -0.354 37.572 38.000 -0.122 0.000 1.044 124 I HN 0.515 nan 8.210 nan 0.000 0.408 125 E N 0.506 120.634 120.200 -0.121 0.000 2.023 125 E HA -0.223 4.128 4.350 0.002 0.000 0.196 125 E C 2.282 178.827 176.600 -0.092 0.000 1.003 125 E CA 1.973 58.317 56.400 -0.093 0.000 0.809 125 E CB 0.043 29.693 29.700 -0.084 0.000 0.755 125 E HN 0.226 nan 8.360 nan 0.000 0.449 126 V N 1.175 121.024 119.914 -0.110 0.000 2.407 126 V HA -0.232 3.889 4.120 0.002 0.000 0.248 126 V C 2.256 178.295 176.094 -0.091 0.000 1.055 126 V CA 1.332 63.577 62.300 -0.092 0.000 1.049 126 V CB -0.344 31.421 31.823 -0.096 0.000 0.662 126 V HN 0.358 nan 8.190 nan 0.000 0.455 127 L N 0.196 121.347 121.223 -0.120 0.000 2.395 127 L HA 0.177 4.518 4.340 0.002 0.000 0.218 127 L C 1.708 178.516 176.870 -0.103 0.000 1.130 127 L CA 0.966 55.731 54.840 -0.125 0.000 0.826 127 L CB -0.827 41.126 42.059 -0.177 0.000 0.941 127 L HN 0.578 nan 8.230 nan 0.000 0.451 128 G N 1.264 110.009 108.800 -0.092 0.000 2.225 128 G HA2 -0.265 3.696 3.960 0.002 0.000 0.264 128 G HA3 -0.265 3.696 3.960 0.002 0.000 0.264 128 G C 0.086 174.940 174.900 -0.077 0.000 1.060 128 G CA -0.224 44.833 45.100 -0.073 0.000 0.833 128 G HN 0.232 nan 8.290 nan 0.000 0.498 129 L N 0.003 121.169 121.223 -0.095 0.000 2.367 129 L HA 0.395 4.736 4.340 0.002 0.000 0.275 129 L C 0.505 177.334 176.870 -0.068 0.000 1.129 129 L CA -0.229 54.555 54.840 -0.094 0.000 0.839 129 L CB 0.671 42.656 42.059 -0.123 0.000 1.133 129 L HN -0.027 nan 8.230 nan 0.000 0.453 130 K N 2.004 122.371 120.400 -0.055 0.000 2.221 130 K HA 0.443 4.765 4.320 0.002 0.000 0.258 130 K C 0.578 177.159 176.600 -0.032 0.000 0.944 130 K CA -0.279 55.985 56.287 -0.038 0.000 0.823 130 K CB 1.770 34.253 32.500 -0.028 0.000 1.113 130 K HN 0.797 nan 8.250 nan 0.000 0.431 131 G N 0.774 109.561 108.800 -0.022 0.000 2.212 131 G HA2 -0.148 3.813 3.960 0.002 0.000 0.255 131 G HA3 -0.148 3.813 3.960 0.002 0.000 0.255 131 G C -0.231 174.662 174.900 -0.012 0.000 1.062 131 G CA 0.207 45.300 45.100 -0.011 0.000 0.815 131 G HN 0.791 nan 8.290 nan 0.000 0.497 132 A N 0.116 122.922 122.820 -0.023 0.000 2.398 132 A HA 0.933 5.254 4.320 0.002 0.000 0.301 132 A C -0.014 177.559 177.584 -0.019 0.000 1.041 132 A CA -0.084 51.937 52.037 -0.028 0.000 0.711 132 A CB 1.260 20.223 19.000 -0.063 0.000 1.240 132 A HN 1.337 nan 8.150 nan 0.000 0.420 133 R N 1.616 122.117 120.500 0.001 0.000 2.686 133 R HA 0.833 5.174 4.340 0.002 0.000 0.283 133 R C -0.637 175.671 176.300 0.012 0.000 0.978 133 R CA -0.415 55.691 56.100 0.010 0.000 0.897 133 R CB 1.974 32.295 30.300 0.036 0.000 1.192 133 R HN 0.928 nan 8.270 nan 0.000 0.457 134 A N 2.936 125.762 122.820 0.010 0.000 2.309 134 A HA 0.593 4.915 4.320 0.002 0.000 0.298 134 A C -1.013 176.606 177.584 0.059 0.000 1.165 134 A CA -0.734 51.316 52.037 0.020 0.000 0.821 134 A CB 0.972 19.976 19.000 0.007 0.000 1.102 134 A HN 0.609 nan 8.150 nan 0.000 0.500 135 L N 2.304 123.572 121.223 0.074 0.000 2.438 135 L HA 0.635 4.976 4.340 0.002 0.000 0.270 135 L C -1.591 175.386 176.870 0.180 0.000 0.972 135 L CA -0.442 54.467 54.840 0.114 0.000 0.831 135 L CB 1.598 43.701 42.059 0.073 0.000 1.273 135 L HN 0.778 nan 8.230 nan 0.000 0.405 136 W N 6.553 127.856 121.300 0.004 0.000 2.358 136 W HA 0.698 5.359 4.660 0.001 0.000 0.307 136 W C 0.082 176.605 176.519 0.006 0.000 1.203 136 W CA 0.079 57.427 57.345 0.006 0.000 1.279 136 W CB 0.807 30.276 29.460 0.015 0.000 1.264 136 W HN 0.845 nan 8.180 nan 0.000 0.474 137 G N 5.062 113.838 108.800 -0.040 0.000 2.349 137 G HA2 0.372 4.333 3.960 0.002 0.000 0.294 137 G HA3 0.372 4.333 3.960 0.002 0.000 0.294 137 G C -1.674 173.179 174.900 -0.077 0.000 1.380 137 G CA -1.249 43.743 45.100 -0.179 0.000 0.811 137 G HN 0.214 nan 8.290 nan 0.000 0.519 138 R N 0.134 120.591 120.500 -0.072 0.000 2.393 138 R HA 0.618 4.959 4.340 0.002 0.000 0.310 138 R C 1.279 177.606 176.300 0.046 0.000 0.968 138 R CA -0.016 56.078 56.100 -0.011 0.000 0.867 138 R CB 1.534 31.818 30.300 -0.026 0.000 1.124 138 R HN 0.745 nan 8.270 nan 0.000 0.450 139 A N 3.178 126.054 122.820 0.095 0.000 1.927 139 A HA -0.251 4.071 4.320 0.002 0.000 0.220 139 A C 1.588 179.257 177.584 0.140 0.000 1.185 139 A CA 1.808 53.980 52.037 0.225 0.000 0.639 139 A CB -0.214 18.927 19.000 0.235 0.000 0.820 139 A HN 0.763 nan 8.150 nan 0.000 0.451 140 E N -0.750 119.487 120.200 0.063 0.000 2.204 140 E HA -0.060 4.291 4.350 0.002 0.000 0.195 140 E C 1.816 178.417 176.600 0.001 0.000 0.990 140 E CA 1.141 57.552 56.400 0.019 0.000 0.821 140 E CB -0.180 29.533 29.700 0.022 0.000 0.750 140 E HN 0.429 nan 8.360 nan 0.000 0.477 141 V N 0.015 119.937 119.914 0.014 0.000 2.492 141 V HA -0.074 4.048 4.120 0.002 0.000 0.241 141 V C 2.003 178.119 176.094 0.038 0.000 1.041 141 V CA 0.782 63.087 62.300 0.008 0.000 1.057 141 V CB -0.260 31.555 31.823 -0.014 0.000 0.711 141 V HN 0.204 nan 8.190 nan 0.000 0.468 142 L N 0.694 121.963 121.223 0.076 0.000 2.131 142 L HA -0.105 4.236 4.340 0.002 0.000 0.210 142 L C 2.408 179.389 176.870 0.185 0.000 1.092 142 L CA 1.555 56.485 54.840 0.150 0.000 0.759 142 L CB -0.620 41.495 42.059 0.094 0.000 0.903 142 L HN 0.359 nan 8.230 nan 0.000 0.435 143 A N -0.373 122.407 122.820 -0.067 0.000 2.235 143 A HA -0.003 4.318 4.320 0.002 0.000 0.208 143 A C 1.911 179.398 177.584 -0.161 0.000 1.172 143 A CA 0.427 52.209 52.037 -0.426 0.000 0.786 143 A CB -0.328 18.116 19.000 -0.927 0.000 0.804 143 A HN 0.358 nan 8.150 nan 0.000 0.479 144 R N 0.087 120.562 120.500 -0.041 0.000 2.432 144 R HA 0.161 4.502 4.340 0.002 0.000 0.260 144 R C -0.638 175.678 176.300 0.026 0.000 0.935 144 R CA -0.027 56.063 56.100 -0.017 0.000 1.080 144 R CB 0.509 30.797 30.300 -0.020 0.000 1.155 144 R HN 0.534 nan 8.270 nan 0.000 0.531 145 E N 0.456 120.704 120.200 0.081 0.000 2.216 145 E HA 0.295 4.646 4.350 0.002 0.000 0.279 145 E C 0.309 176.957 176.600 0.081 0.000 0.997 145 E CA -0.309 56.151 56.400 0.100 0.000 0.817 145 E CB 1.674 31.486 29.700 0.187 0.000 1.096 145 E HN 0.057 nan 8.360 nan 0.000 0.393 146 A N 3.055 125.894 122.820 0.031 0.000 2.070 146 A HA -0.109 4.212 4.320 0.002 0.000 0.220 146 A C 1.974 179.542 177.584 -0.026 0.000 1.159 146 A CA 1.643 53.683 52.037 0.006 0.000 0.656 146 A CB -0.612 18.383 19.000 -0.008 0.000 0.800 146 A HN 0.764 nan 8.150 nan 0.000 0.453 147 G N -2.372 106.383 108.800 -0.075 0.000 2.509 147 G HA2 -0.087 3.874 3.960 0.002 0.000 0.218 147 G HA3 -0.087 3.874 3.960 0.002 0.000 0.218 147 G C 1.342 176.029 174.900 -0.355 0.000 1.124 147 G CA 1.058 46.012 45.100 -0.244 0.000 0.776 147 G HN 0.689 nan 8.290 nan 0.000 0.547 148 H N -1.318 117.852 119.070 0.166 0.000 2.735 148 H HA 0.208 4.765 4.556 0.002 0.000 0.250 148 H C 0.941 176.510 175.328 0.401 0.000 0.948 148 H CA -0.455 55.829 56.048 0.394 0.000 1.137 148 H CB 0.573 30.686 29.762 0.585 0.000 1.440 148 H HN 0.175 nan 8.280 nan 0.000 0.444 149 R N 2.494 123.158 120.500 0.273 0.000 2.458 149 R HA -0.054 4.287 4.340 0.002 0.000 0.303 149 R C -0.157 176.223 176.300 0.133 0.000 1.013 149 R CA 0.473 56.642 56.100 0.115 0.000 1.026 149 R CB -0.031 30.282 30.300 0.021 0.000 0.948 149 R HN 0.360 nan 8.270 nan 0.000 0.417 150 E N 1.551 121.851 120.200 0.167 0.000 2.539 150 E HA -0.291 4.060 4.350 0.002 0.000 0.253 150 E C -0.079 176.588 176.600 0.111 0.000 1.145 150 E CA 0.634 57.118 56.400 0.139 0.000 0.738 150 E CB -0.983 28.759 29.700 0.071 0.000 1.308 150 E HN 0.756 nan 8.360 nan 0.000 0.409 151 A N -0.635 122.267 122.820 0.136 0.000 2.390 151 A HA 0.253 4.575 4.320 0.002 0.000 0.232 151 A C -0.014 177.425 177.584 -0.242 0.000 1.233 151 A CA 0.123 52.102 52.037 -0.097 0.000 0.907 151 A CB 0.394 19.255 19.000 -0.232 0.000 0.967 151 A HN 0.249 nan 8.150 nan 0.000 0.512 152 Y N -1.913 118.471 120.300 0.139 0.000 2.409 152 Y HA 0.542 5.093 4.550 0.002 0.000 0.339 152 Y C 1.276 177.229 175.900 0.089 0.000 1.033 152 Y CA -0.228 57.942 58.100 0.116 0.000 1.094 152 Y CB 1.845 40.385 38.460 0.133 0.000 1.210 152 Y HN 0.043 nan 8.280 nan 0.000 0.456 153 A N 2.455 125.401 122.820 0.209 0.000 1.975 153 A HA 0.189 4.510 4.320 0.002 0.000 0.215 153 A C 0.709 178.365 177.584 0.120 0.000 1.170 153 A CA 0.752 52.864 52.037 0.125 0.000 0.656 153 A CB 0.153 19.200 19.000 0.078 0.000 0.821 153 A HN 0.550 nan 8.150 nan 0.000 0.449 154 R N -1.502 119.106 120.500 0.181 0.000 2.771 154 R HA 0.752 5.093 4.340 0.002 0.000 0.274 154 R C -1.184 175.217 176.300 0.169 0.000 0.987 154 R CA 0.015 56.208 56.100 0.155 0.000 0.908 154 R CB 1.602 32.026 30.300 0.207 0.000 1.213 154 R HN 0.263 nan 8.270 nan 0.000 0.468 155 A N 1.039 123.937 122.820 0.130 0.000 2.475 155 A HA 0.734 5.056 4.320 0.002 0.000 0.301 155 A C -0.775 176.870 177.584 0.101 0.000 1.059 155 A CA -0.712 51.353 52.037 0.046 0.000 0.710 155 A CB 1.769 20.770 19.000 0.002 0.000 1.288 155 A HN 0.510 nan 8.150 nan 0.000 0.408 156 V N -1.823 118.122 119.914 0.051 0.000 2.925 156 V HA 1.019 5.140 4.120 0.002 0.000 0.311 156 V C -0.305 175.803 176.094 0.022 0.000 1.104 156 V CA -0.337 62.010 62.300 0.078 0.000 0.954 156 V CB 1.283 33.162 31.823 0.093 0.000 1.022 156 V HN 2.344 nan 8.190 nan 0.000 0.427 157 A N 3.439 126.285 122.820 0.042 0.000 2.488 157 A HA 0.889 5.211 4.320 0.002 0.000 0.295 157 A C -0.756 176.855 177.584 0.045 0.000 1.045 157 A CA -0.787 51.268 52.037 0.030 0.000 0.703 157 A CB 1.951 20.966 19.000 0.025 0.000 1.271 157 A HN 1.141 nan 8.150 nan 0.000 0.400 158 R N 1.863 122.388 120.500 0.042 0.000 2.562 158 R HA 0.605 4.946 4.340 0.002 0.000 0.298 158 R C 0.361 176.679 176.300 0.029 0.000 0.961 158 R CA 0.321 56.447 56.100 0.044 0.000 0.881 158 R CB 1.434 31.768 30.300 0.056 0.000 1.159 158 R HN 2.306 nan 8.270 nan 0.000 0.450 159 A N 2.687 125.522 122.820 0.026 0.000 2.687 159 A HA -0.152 4.169 4.320 0.002 0.000 0.299 159 A C 0.152 177.743 177.584 0.012 0.000 1.497 159 A CA 1.035 53.081 52.037 0.014 0.000 0.751 159 A CB -1.897 17.103 19.000 -0.000 0.000 1.048 159 A HN 0.471 nan 8.150 nan 0.000 0.464 160 V N -2.021 117.904 119.914 0.018 0.000 2.627 160 V HA 0.649 4.770 4.120 0.002 0.000 0.239 160 V C 1.204 177.308 176.094 0.018 0.000 1.077 160 V CA 1.716 64.028 62.300 0.019 0.000 1.103 160 V CB 0.239 32.077 31.823 0.023 0.000 0.802 160 V HN 2.114 nan 8.190 nan 0.000 0.482 161 A N -0.997 121.834 122.820 0.018 0.000 2.515 161 A HA 0.698 5.019 4.320 0.002 0.000 0.292 161 A C -3.211 174.380 177.584 0.012 0.000 1.065 161 A CA -1.001 51.045 52.037 0.014 0.000 0.641 161 A CB 0.391 19.402 19.000 0.017 0.000 1.306 161 A HN 0.073 nan 8.150 nan 0.000 0.441 162 P HA 0.303 nan 4.420 nan 0.000 0.270 162 P C 0.867 178.170 177.300 0.004 0.000 1.223 162 P CA -0.244 62.857 63.100 0.003 0.000 0.785 162 P CB 0.376 32.075 31.700 -0.002 0.000 0.923 163 L N 0.607 121.830 121.223 0.001 0.000 2.083 163 L HA -0.230 4.112 4.340 0.002 0.000 0.209 163 L C 2.378 179.245 176.870 -0.004 0.000 1.083 163 L CA 1.658 56.499 54.840 0.001 0.000 0.752 163 L CB -0.831 41.226 42.059 -0.003 0.000 0.899 163 L HN 0.471 nan 8.230 nan 0.000 0.433 164 c N -0.949 117.646 118.600 -0.010 0.000 2.413 164 c HA -0.151 4.420 4.570 0.002 0.000 0.276 164 c C 2.800 176.881 174.090 -0.015 0.000 1.236 164 c CA 0.713 57.032 56.329 -0.017 0.000 1.735 164 c CB -0.651 41.851 42.510 -0.014 0.000 2.031 164 c HN 0.367 nan 8.230 nan 0.000 0.474 165 V N 0.561 120.474 119.914 -0.002 0.000 2.323 165 V HA -0.164 3.957 4.120 0.002 0.000 0.244 165 V C 2.374 178.476 176.094 0.014 0.000 1.041 165 V CA 1.582 63.886 62.300 0.007 0.000 1.025 165 V CB -0.683 31.148 31.823 0.013 0.000 0.656 165 V HN 0.531 nan 8.190 nan 0.000 0.451 166 L N 0.023 121.256 121.223 0.018 0.000 2.079 166 L HA -0.187 4.154 4.340 0.002 0.000 0.210 166 L C 2.649 179.537 176.870 0.031 0.000 1.081 166 L CA 1.716 56.574 54.840 0.030 0.000 0.752 166 L CB -0.647 41.430 42.059 0.030 0.000 0.896 166 L HN 0.352 nan 8.230 nan 0.000 0.433 167 S N -0.510 115.196 115.700 0.010 0.000 2.368 167 S HA -0.252 4.220 4.470 0.002 0.000 0.225 167 S C 1.856 176.447 174.600 -0.016 0.000 1.030 167 S CA 1.555 59.754 58.200 -0.003 0.000 0.999 167 S CB -0.183 63.002 63.200 -0.026 0.000 0.844 167 S HN 0.454 nan 8.310 nan 0.000 0.459 168 E N 0.262 120.442 120.200 -0.033 0.000 2.204 168 E HA -0.115 4.236 4.350 0.002 0.000 0.194 168 E C 1.463 178.067 176.600 0.007 0.000 0.989 168 E CA 0.709 57.080 56.400 -0.047 0.000 0.824 168 E CB 0.040 29.712 29.700 -0.046 0.000 0.756 168 E HN 0.231 nan 8.360 nan 0.000 0.477 169 L N 0.199 121.449 121.223 0.046 0.000 2.209 169 L HA 0.035 4.376 4.340 0.002 0.000 0.207 169 L C 2.041 179.034 176.870 0.205 0.000 1.094 169 L CA 1.070 55.972 54.840 0.104 0.000 0.790 169 L CB -0.449 41.677 42.059 0.113 0.000 0.932 169 L HN 0.241 nan 8.230 nan 0.000 0.447 170 L N -1.939 119.384 121.223 0.168 0.000 2.200 170 L HA -0.032 4.309 4.340 0.002 0.000 0.200 170 L C 2.307 179.309 176.870 0.220 0.000 1.072 170 L CA 0.400 55.382 54.840 0.237 0.000 0.787 170 L CB -0.260 41.876 42.059 0.128 0.000 0.957 170 L HN 0.114 nan 8.230 nan 0.000 0.459 171 L N 0.204 121.489 121.223 0.102 0.000 2.042 171 L HA -0.176 4.165 4.340 0.002 0.000 0.210 171 L C -0.415 176.490 176.870 0.059 0.000 1.076 171 L CA 1.515 56.397 54.840 0.071 0.000 0.749 171 L CB -1.554 40.517 42.059 0.020 0.000 0.893 171 L HN 0.213 nan 8.230 nan 0.000 0.432 172 P HA -0.151 nan 4.420 nan 0.000 0.225 172 P C 1.179 178.417 177.300 -0.105 0.000 1.148 172 P CA 1.289 64.330 63.100 -0.099 0.000 0.779 172 P CB -0.035 31.535 31.700 -0.217 0.000 0.780 173 F N -1.332 118.684 119.950 0.110 0.000 2.615 173 F HA 0.070 4.598 4.527 0.002 0.000 0.297 173 F C 1.281 177.227 175.800 0.243 0.000 1.124 173 F CA 0.359 58.475 58.000 0.194 0.000 1.451 173 F CB -0.521 38.531 39.000 0.086 0.000 1.103 173 F HN -0.194 nan 8.300 nan 0.000 0.569 174 L N 1.565 122.966 121.223 0.298 0.000 2.292 174 L HA 0.211 4.552 4.340 0.002 0.000 0.284 174 L C 0.590 177.550 176.870 0.151 0.000 1.065 174 L CA -0.734 54.241 54.840 0.224 0.000 0.806 174 L CB 0.690 42.841 42.059 0.152 0.000 1.175 174 L HN 0.166 nan 8.230 nan 0.000 0.431 175 E N 2.577 122.856 120.200 0.131 0.000 2.408 175 E HA 0.169 4.520 4.350 0.002 0.000 0.259 175 E C -0.553 176.081 176.600 0.057 0.000 1.110 175 E CA -0.837 55.609 56.400 0.077 0.000 0.929 175 E CB 0.925 30.658 29.700 0.055 0.000 0.971 175 E HN 0.213 nan 8.360 nan 0.000 0.438 176 V N 2.425 122.362 119.914 0.039 0.000 2.673 176 V HA 0.208 4.329 4.120 0.002 0.000 0.303 176 V C 1.506 177.612 176.094 0.021 0.000 1.046 176 V CA 1.633 63.950 62.300 0.028 0.000 1.126 176 V CB 0.167 32.002 31.823 0.020 0.000 0.934 176 V HN 1.050 nan 8.190 nan 0.000 0.487 177 G N 3.476 112.286 108.800 0.016 0.000 2.217 177 G HA2 -0.161 3.800 3.960 0.002 0.000 0.246 177 G HA3 -0.161 3.800 3.960 0.002 0.000 0.246 177 G C 0.592 175.494 174.900 0.004 0.000 0.990 177 G CA 0.081 45.184 45.100 0.006 0.000 0.627 177 G HN 1.346 nan 8.290 nan 0.000 0.522 178 G N -0.236 108.577 108.800 0.021 0.000 2.621 178 G HA2 0.761 4.722 3.960 0.002 0.000 0.271 178 G HA3 0.761 4.722 3.960 0.002 0.000 0.271 178 G C 0.034 174.940 174.900 0.010 0.000 1.236 178 G CA 0.505 45.620 45.100 0.025 0.000 0.958 178 G HN 1.695 nan 8.290 nan 0.000 0.512 179 A N -1.346 121.473 122.820 -0.001 0.000 2.515 179 A HA 0.847 5.168 4.320 0.002 0.000 0.298 179 A C -0.298 177.294 177.584 0.015 0.000 1.059 179 A CA 0.013 52.042 52.037 -0.014 0.000 0.698 179 A CB 1.566 20.523 19.000 -0.072 0.000 1.289 179 A HN 1.950 nan 8.150 nan 0.000 0.404 180 A N 0.682 123.524 122.820 0.037 0.000 2.355 180 A HA 0.760 5.082 4.320 0.002 0.000 0.324 180 A C -0.907 176.722 177.584 0.076 0.000 1.117 180 A CA -0.528 51.551 52.037 0.071 0.000 0.785 180 A CB 1.332 20.378 19.000 0.077 0.000 1.254 180 A HN 1.381 nan 8.150 nan 0.000 0.453 181 V N 1.409 121.397 119.914 0.123 0.000 2.409 181 V HA 0.614 4.736 4.120 0.002 0.000 0.291 181 V C 0.403 176.565 176.094 0.112 0.000 1.020 181 V CA -0.369 62.011 62.300 0.133 0.000 0.848 181 V CB 1.248 33.205 31.823 0.223 0.000 0.990 181 V HN 1.155 nan 8.190 nan 0.000 0.430 182 A N 6.869 129.741 122.820 0.088 0.000 2.260 182 A HA 0.730 5.051 4.320 0.002 0.000 0.312 182 A C -0.019 177.615 177.584 0.083 0.000 1.321 182 A CA -0.482 51.599 52.037 0.074 0.000 0.928 182 A CB 0.153 19.186 19.000 0.055 0.000 1.158 182 A HN 0.847 nan 8.150 nan 0.000 0.542 183 M N 3.677 123.327 119.600 0.083 0.000 2.143 183 M HA 0.268 4.750 4.480 0.002 0.000 0.348 183 M C -0.053 176.294 176.300 0.079 0.000 1.375 183 M CA 0.222 55.574 55.300 0.087 0.000 1.124 183 M CB 0.531 33.181 32.600 0.084 0.000 1.669 183 M HN 0.443 nan 8.290 nan 0.000 0.469 184 K N 1.680 122.139 120.400 0.098 0.000 2.352 184 K HA 0.713 5.035 4.320 0.002 0.000 0.240 184 K C 0.198 176.872 176.600 0.123 0.000 1.017 184 K CA -0.541 55.805 56.287 0.098 0.000 0.851 184 K CB 1.979 34.534 32.500 0.092 0.000 1.261 184 K HN 0.763 nan 8.250 nan 0.000 0.451 185 G N 0.528 109.395 108.800 0.111 0.000 2.630 185 G HA2 0.212 4.174 3.960 0.002 0.000 0.223 185 G HA3 0.212 4.174 3.960 0.002 0.000 0.223 185 G C -1.807 173.208 174.900 0.192 0.000 1.434 185 G CA -0.601 44.564 45.100 0.108 0.000 1.057 185 G HN 0.256 nan 8.290 nan 0.000 0.570 186 P HA 0.059 nan 4.420 nan 0.000 0.223 186 P C 0.380 177.805 177.300 0.209 0.000 1.151 186 P CA 0.773 63.981 63.100 0.180 0.000 0.787 186 P CB 0.259 32.010 31.700 0.084 0.000 0.788 187 R N -0.114 120.440 120.500 0.090 0.000 2.337 187 R HA 0.294 4.635 4.340 0.002 0.000 0.319 187 R C 0.400 176.659 176.300 -0.068 0.000 0.954 187 R CA -0.296 55.805 56.100 0.002 0.000 0.840 187 R CB 1.471 31.775 30.300 0.006 0.000 1.164 187 R HN -0.096 nan 8.270 nan 0.000 0.472 188 V N -0.957 118.844 119.914 -0.189 0.000 3.502 188 V HA 0.138 4.259 4.120 0.002 0.000 0.288 188 V C 0.986 177.000 176.094 -0.132 0.000 1.461 188 V CA -0.019 62.169 62.300 -0.186 0.000 1.029 188 V CB 0.510 32.142 31.823 -0.319 0.000 0.843 188 V HN 0.419 nan 8.190 nan 0.000 0.438 189 E N 2.065 122.196 120.200 -0.114 0.000 2.033 189 E HA -0.222 4.129 4.350 0.002 0.000 0.199 189 E C 1.940 178.510 176.600 -0.050 0.000 1.011 189 E CA 2.230 58.586 56.400 -0.074 0.000 0.815 189 E CB -0.440 29.228 29.700 -0.052 0.000 0.755 189 E HN 0.676 nan 8.360 nan 0.000 0.451 190 E N 0.877 121.054 120.200 -0.039 0.000 2.077 190 E HA -0.150 4.201 4.350 0.002 0.000 0.193 190 E C 1.964 178.548 176.600 -0.027 0.000 0.989 190 E CA 1.249 57.633 56.400 -0.027 0.000 0.800 190 E CB -0.168 29.520 29.700 -0.021 0.000 0.746 190 E HN 0.375 nan 8.360 nan 0.000 0.452 191 E N 0.021 120.202 120.200 -0.032 0.000 2.150 191 E HA -0.113 4.238 4.350 0.002 0.000 0.193 191 E C 2.012 178.596 176.600 -0.028 0.000 0.985 191 E CA 0.644 57.028 56.400 -0.026 0.000 0.814 191 E CB -0.066 29.619 29.700 -0.025 0.000 0.752 191 E HN 0.245 nan 8.360 nan 0.000 0.466 192 L N 0.364 121.564 121.223 -0.038 0.000 2.131 192 L HA -0.053 4.288 4.340 0.002 0.000 0.206 192 L C 2.572 179.427 176.870 -0.026 0.000 1.087 192 L CA 0.578 55.398 54.840 -0.034 0.000 0.767 192 L CB -0.369 41.662 42.059 -0.047 0.000 0.917 192 L HN 0.102 nan 8.230 nan 0.000 0.441 193 A N 1.065 123.869 122.820 -0.026 0.000 1.903 193 A HA -0.163 4.159 4.320 0.002 0.000 0.219 193 A C -0.195 177.380 177.584 -0.016 0.000 1.191 193 A CA 2.083 54.108 52.037 -0.020 0.000 0.638 193 A CB -1.847 17.142 19.000 -0.018 0.000 0.823 193 A HN 0.368 nan 8.150 nan 0.000 0.451 194 P HA 0.150 nan 4.420 nan 0.000 0.262 194 P C 1.032 178.322 177.300 -0.016 0.000 1.304 194 P CA -0.032 63.060 63.100 -0.013 0.000 0.859 194 P CB 0.246 31.939 31.700 -0.011 0.000 1.310 195 L N 1.429 122.641 121.223 -0.018 0.000 2.044 195 L HA 0.104 4.445 4.340 0.002 0.000 0.205 195 L C -0.797 176.060 176.870 -0.022 0.000 1.075 195 L CA 2.147 56.975 54.840 -0.021 0.000 0.747 195 L CB -1.982 40.065 42.059 -0.019 0.000 0.903 195 L HN -0.054 nan 8.230 nan 0.000 0.435 196 P HA -0.143 nan 4.420 nan 0.000 0.215 196 P C -1.328 175.960 177.300 -0.020 0.000 1.163 196 P CA 2.214 65.304 63.100 -0.017 0.000 0.894 196 P CB -1.270 30.422 31.700 -0.012 0.000 0.791 197 P HA -0.165 nan 4.420 nan 0.000 0.215 197 P C 1.500 178.780 177.300 -0.033 0.000 1.153 197 P CA 2.118 65.207 63.100 -0.019 0.000 0.853 197 P CB -0.692 31.000 31.700 -0.013 0.000 0.788 198 A N -0.641 122.153 122.820 -0.043 0.000 1.902 198 A HA -0.163 4.158 4.320 0.002 0.000 0.217 198 A C 2.232 179.758 177.584 -0.097 0.000 1.181 198 A CA 1.392 53.383 52.037 -0.077 0.000 0.623 198 A CB -1.647 17.310 19.000 -0.072 0.000 0.818 198 A HN 0.104 nan 8.150 nan 0.000 0.443 199 L N -1.074 120.110 121.223 -0.065 0.000 2.042 199 L HA -0.220 4.121 4.340 0.002 0.000 0.210 199 L C 2.652 179.490 176.870 -0.053 0.000 1.076 199 L CA 1.833 56.638 54.840 -0.057 0.000 0.749 199 L CB -0.540 41.500 42.059 -0.032 0.000 0.893 199 L HN 0.415 nan 8.230 nan 0.000 0.432 200 E N 0.586 120.763 120.200 -0.038 0.000 2.085 200 E HA -0.209 4.142 4.350 0.002 0.000 0.194 200 E C 2.232 178.819 176.600 -0.022 0.000 0.994 200 E CA 1.291 57.677 56.400 -0.022 0.000 0.801 200 E CB 0.029 29.721 29.700 -0.012 0.000 0.743 200 E HN 0.255 nan 8.360 nan 0.000 0.453 201 R N -0.507 119.967 120.500 -0.043 0.000 2.193 201 R HA -0.043 4.298 4.340 0.002 0.000 0.229 201 R C 1.826 178.094 176.300 -0.053 0.000 1.110 201 R CA 0.937 57.019 56.100 -0.029 0.000 0.988 201 R CB -0.138 30.123 30.300 -0.065 0.000 0.871 201 R HN 0.235 nan 8.270 nan 0.000 0.458 202 L N -0.984 120.169 121.223 -0.117 0.000 2.607 202 L HA 0.248 4.590 4.340 0.002 0.000 0.228 202 L C 1.030 177.892 176.870 -0.014 0.000 1.123 202 L CA 0.264 55.040 54.840 -0.107 0.000 0.890 202 L CB 0.541 42.497 42.059 -0.170 0.000 1.103 202 L HN 0.416 nan 8.230 nan 0.000 0.468 203 G N 0.007 108.804 108.800 -0.004 0.000 2.132 203 G HA2 -0.196 3.766 3.960 0.002 0.000 0.234 203 G HA3 -0.196 3.766 3.960 0.002 0.000 0.234 203 G C 0.373 175.276 174.900 0.004 0.000 0.989 203 G CA -0.135 44.971 45.100 0.010 0.000 0.676 203 G HN 0.506 nan 8.290 nan 0.000 0.522 204 G N -1.101 107.694 108.800 -0.008 0.000 2.597 204 G HA2 0.785 4.746 3.960 0.002 0.000 0.317 204 G HA3 0.785 4.746 3.960 0.002 0.000 0.317 204 G C -0.446 174.450 174.900 -0.007 0.000 1.230 204 G CA -0.931 44.166 45.100 -0.005 0.000 0.996 204 G HN 0.424 nan 8.290 nan 0.000 0.490 205 R N -0.789 119.709 120.500 -0.004 0.000 2.651 205 R HA 0.297 4.639 4.340 0.002 0.000 0.278 205 R C -1.386 174.912 176.300 -0.003 0.000 1.010 205 R CA -0.921 55.176 56.100 -0.004 0.000 0.896 205 R CB 2.299 32.598 30.300 -0.002 0.000 1.211 205 R HN 0.397 nan 8.270 nan 0.000 0.456 206 L N 2.614 123.835 121.223 -0.004 0.000 2.462 206 L HA 0.258 4.599 4.340 0.002 0.000 0.272 206 L C 0.526 177.397 176.870 0.001 0.000 1.166 206 L CA 0.921 55.761 54.840 -0.001 0.000 0.880 206 L CB 0.827 42.885 42.059 -0.003 0.000 1.142 206 L HN 0.803 nan 8.230 nan 0.000 0.473 207 G N 4.331 113.133 108.800 0.003 0.000 2.666 207 G HA2 0.272 4.233 3.960 0.002 0.000 0.207 207 G HA3 0.272 4.233 3.960 0.002 0.000 0.207 207 G C -0.422 174.483 174.900 0.007 0.000 1.481 207 G CA -0.172 44.928 45.100 0.001 0.000 1.071 207 G HN 0.779 nan 8.290 nan 0.000 0.572 208 E N -1.569 118.637 120.200 0.010 0.000 2.371 208 E HA 0.420 4.771 4.350 0.002 0.000 0.257 208 E C -1.165 175.455 176.600 0.033 0.000 1.134 208 E CA -0.647 55.765 56.400 0.020 0.000 0.919 208 E CB 1.522 31.234 29.700 0.019 0.000 1.025 208 E HN 0.069 nan 8.360 nan 0.000 0.438 209 V N 2.648 122.588 119.914 0.044 0.000 2.376 209 V HA 0.194 4.315 4.120 0.002 0.000 0.287 209 V C -0.822 175.332 176.094 0.099 0.000 1.015 209 V CA -0.818 61.525 62.300 0.071 0.000 0.834 209 V CB 1.052 32.908 31.823 0.055 0.000 1.001 209 V HN 0.574 nan 8.190 nan 0.000 0.428 210 L N 5.571 126.856 121.223 0.105 0.000 2.272 210 L HA 0.845 5.187 4.340 0.002 0.000 0.289 210 L C 0.449 177.364 176.870 0.074 0.000 1.032 210 L CA 0.065 54.954 54.840 0.082 0.000 0.810 210 L CB 1.103 43.198 42.059 0.059 0.000 1.205 210 L HN 0.696 nan 8.230 nan 0.000 0.422 211 A N 5.996 128.841 122.820 0.042 0.000 2.331 211 A HA 0.739 5.060 4.320 0.002 0.000 0.283 211 A C -0.846 176.666 177.584 -0.119 0.000 1.142 211 A CA -0.354 51.602 52.037 -0.135 0.000 0.812 211 A CB 0.373 19.335 19.000 -0.063 0.000 1.074 211 A HN 0.910 nan 8.150 nan 0.000 0.497 212 L N -0.730 120.383 121.223 -0.183 0.000 2.600 212 L HA 0.674 5.016 4.340 0.002 0.000 0.257 212 L C -0.808 175.996 176.870 -0.110 0.000 1.048 212 L CA -0.700 54.081 54.840 -0.099 0.000 0.869 212 L CB 1.390 43.420 42.059 -0.049 0.000 1.482 212 L HN 0.619 nan 8.230 nan 0.000 0.408 213 Q N 0.960 120.720 119.800 -0.066 0.000 2.312 213 Q HA 0.634 4.975 4.340 0.002 0.000 0.263 213 Q C -1.186 174.789 176.000 -0.042 0.000 0.995 213 Q CA -0.887 54.882 55.803 -0.057 0.000 0.853 213 Q CB 2.639 31.351 28.738 -0.044 0.000 1.300 213 Q HN 0.602 nan 8.270 nan 0.000 0.448 214 L N 3.696 124.894 121.223 -0.041 0.000 2.456 214 L HA 0.017 4.358 4.340 0.002 0.000 0.272 214 L C -1.462 175.386 176.870 -0.037 0.000 1.189 214 L CA -1.178 53.641 54.840 -0.035 0.000 0.846 214 L CB 0.377 42.413 42.059 -0.039 0.000 1.111 214 L HN 0.456 nan 8.230 nan 0.000 0.475 215 P HA -0.180 nan 4.420 nan 0.000 0.216 215 P C 1.282 178.556 177.300 -0.044 0.000 1.154 215 P CA 1.606 64.684 63.100 -0.036 0.000 0.865 215 P CB 0.273 31.951 31.700 -0.038 0.000 0.789 216 L N -2.341 118.849 121.223 -0.056 0.000 2.609 216 L HA 0.118 4.460 4.340 0.002 0.000 0.230 216 L C 2.225 179.060 176.870 -0.059 0.000 1.064 216 L CA 0.861 55.664 54.840 -0.062 0.000 0.873 216 L CB -0.552 41.458 42.059 -0.082 0.000 1.139 216 L HN -0.025 nan 8.230 nan 0.000 0.490 217 S N -0.595 115.069 115.700 -0.060 0.000 2.470 217 S HA 0.152 4.624 4.470 0.002 0.000 0.222 217 S C 1.721 176.295 174.600 -0.044 0.000 1.024 217 S CA 0.605 58.771 58.200 -0.057 0.000 0.931 217 S CB 0.408 63.568 63.200 -0.066 0.000 0.791 217 S HN 0.444 nan 8.310 nan 0.000 0.513 218 G N 1.034 109.810 108.800 -0.041 0.000 2.184 218 G HA2 -0.292 3.670 3.960 0.002 0.000 0.264 218 G HA3 -0.292 3.670 3.960 0.002 0.000 0.264 218 G C -0.167 174.712 174.900 -0.035 0.000 0.975 218 G CA 0.349 45.428 45.100 -0.035 0.000 0.642 218 G HN 0.635 nan 8.290 nan 0.000 0.536 219 E N 0.825 121.002 120.200 -0.038 0.000 2.452 219 E HA 0.425 4.776 4.350 0.002 0.000 0.261 219 E C 0.987 177.562 176.600 -0.042 0.000 0.987 219 E CA 0.239 56.619 56.400 -0.034 0.000 0.926 219 E CB 0.566 30.246 29.700 -0.034 0.000 0.934 219 E HN 0.718 nan 8.360 nan 0.000 0.452 220 A N 4.611 127.407 122.820 -0.040 0.000 2.425 220 A HA 0.341 4.663 4.320 0.002 0.000 0.249 220 A C -0.076 177.457 177.584 -0.086 0.000 1.084 220 A CA -0.150 51.840 52.037 -0.078 0.000 0.781 220 A CB 0.517 19.486 19.000 -0.052 0.000 1.019 220 A HN 0.469 nan 8.150 nan 0.000 0.490 221 R N 0.379 120.764 120.500 -0.193 0.000 2.774 221 R HA 0.534 4.875 4.340 0.002 0.000 0.272 221 R C -1.678 174.409 176.300 -0.354 0.000 1.000 221 R CA -0.679 55.342 56.100 -0.132 0.000 0.906 221 R CB 1.750 32.019 30.300 -0.051 0.000 1.227 221 R HN 0.931 nan 8.270 nan 0.000 0.468 222 H N 0.305 119.392 119.070 0.028 0.000 2.771 222 H HA 0.472 5.029 4.556 0.002 0.000 0.361 222 H C -0.639 174.713 175.328 0.041 0.000 1.108 222 H CA -0.555 55.512 56.048 0.031 0.000 1.201 222 H CB 1.898 31.675 29.762 0.024 0.000 1.681 222 H HN 0.149 nan 8.280 nan 0.000 0.534 223 L N 3.122 124.435 121.223 0.150 0.000 2.272 223 L HA 0.463 4.805 4.340 0.002 0.000 0.289 223 L C -0.565 176.374 176.870 0.114 0.000 1.032 223 L CA -1.040 53.874 54.840 0.124 0.000 0.810 223 L CB 1.201 43.329 42.059 0.115 0.000 1.205 223 L HN 0.321 nan 8.230 nan 0.000 0.422 224 V N 4.640 124.612 119.914 0.096 0.000 2.333 224 V HA 0.258 4.379 4.120 0.002 0.000 0.274 224 V C 0.258 176.387 176.094 0.058 0.000 1.028 224 V CA -0.612 61.728 62.300 0.067 0.000 0.851 224 V CB 1.751 33.603 31.823 0.048 0.000 1.000 224 V HN 0.423 nan 8.190 nan 0.000 0.456 225 V N 7.045 126.986 119.914 0.044 0.000 2.432 225 V HA 0.387 4.509 4.120 0.002 0.000 0.275 225 V C 0.021 176.127 176.094 0.020 0.000 1.043 225 V CA -0.346 61.972 62.300 0.030 0.000 0.925 225 V CB 1.313 33.143 31.823 0.011 0.000 0.985 225 V HN 0.627 nan 8.190 nan 0.000 0.466 226 L N 5.140 126.376 121.223 0.022 0.000 2.280 226 L HA 0.539 4.881 4.340 0.002 0.000 0.287 226 L C 0.171 177.048 176.870 0.012 0.000 1.023 226 L CA -0.402 54.448 54.840 0.017 0.000 0.819 226 L CB 1.379 43.452 42.059 0.023 0.000 1.212 226 L HN 0.606 nan 8.230 nan 0.000 0.420 227 E N 2.422 122.625 120.200 0.005 0.000 2.283 227 E HA 0.189 4.540 4.350 0.002 0.000 0.278 227 E C -0.601 176.005 176.600 0.010 0.000 1.027 227 E CA -0.751 55.650 56.400 0.002 0.000 0.843 227 E CB 1.626 31.323 29.700 -0.004 0.000 1.062 227 E HN 0.172 nan 8.360 nan 0.000 0.401 228 K N 1.851 122.261 120.400 0.017 0.000 2.284 228 K HA 0.097 4.419 4.320 0.002 0.000 0.287 228 K C 0.262 176.872 176.600 0.017 0.000 1.081 228 K CA 0.208 56.510 56.287 0.024 0.000 0.910 228 K CB 0.818 33.343 32.500 0.042 0.000 1.088 228 K HN 0.390 nan 8.250 nan 0.000 0.478 229 T N 1.437 115.999 114.554 0.014 0.000 3.018 229 T HA 0.468 4.819 4.350 0.002 0.000 0.246 229 T C -0.368 174.339 174.700 0.012 0.000 1.026 229 T CA 0.570 62.676 62.100 0.010 0.000 1.081 229 T CB 0.209 69.081 68.868 0.006 0.000 0.970 229 T HN 0.620 nan 8.240 nan 0.000 0.475 230 A N 1.225 124.054 122.820 0.016 0.000 2.594 230 A HA 0.778 5.100 4.320 0.002 0.000 0.291 230 A C -3.001 174.597 177.584 0.023 0.000 1.105 230 A CA -1.626 50.421 52.037 0.018 0.000 0.694 230 A CB 0.857 19.867 19.000 0.016 0.000 1.291 230 A HN 0.072 nan 8.150 nan 0.000 0.410 231 P HA 0.242 nan 4.420 nan 0.000 0.269 231 P C -0.258 177.064 177.300 0.037 0.000 1.209 231 P CA 0.331 63.448 63.100 0.028 0.000 0.776 231 P CB 0.357 32.070 31.700 0.022 0.000 0.876 232 T N 4.646 119.226 114.554 0.043 0.000 2.834 232 T HA 0.218 4.569 4.350 0.002 0.000 0.298 232 T C -2.034 172.715 174.700 0.081 0.000 0.966 232 T CA -0.812 61.330 62.100 0.070 0.000 1.141 232 T CB -0.435 68.471 68.868 0.063 0.000 0.905 232 T HN 0.301 nan 8.240 nan 0.000 0.535 233 P HA 0.087 nan 4.420 nan 0.000 0.267 233 P C -1.683 175.622 177.300 0.008 0.000 1.201 233 P CA -1.254 61.889 63.100 0.071 0.000 0.775 233 P CB 0.061 31.827 31.700 0.112 0.000 0.854 234 P HA -0.147 nan 4.420 nan 0.000 0.223 234 P C 0.918 178.123 177.300 -0.159 0.000 1.144 234 P CA 1.263 64.318 63.100 -0.076 0.000 0.783 234 P CB -0.353 31.306 31.700 -0.068 0.000 0.771 235 A N -2.148 120.486 122.820 -0.311 0.000 2.119 235 A HA -0.065 4.257 4.320 0.002 0.000 0.217 235 A C 0.408 177.585 177.584 -0.678 0.000 1.153 235 A CA 0.886 52.581 52.037 -0.569 0.000 0.692 235 A CB -0.884 17.609 19.000 -0.846 0.000 0.799 235 A HN 0.137 nan 8.150 nan 0.000 0.458 236 Y N -0.676 119.605 120.300 -0.032 0.000 2.468 236 Y HA 0.511 5.062 4.550 0.002 0.000 0.342 236 Y C -2.379 173.483 175.900 -0.065 0.000 1.021 236 Y CA -3.438 54.639 58.100 -0.040 0.000 1.079 236 Y CB 1.132 39.572 38.460 -0.032 0.000 1.226 236 Y HN -0.025 nan 8.280 nan 0.000 0.460 237 P HA 0.315 nan 4.420 nan 0.000 0.276 237 P C -0.571 176.783 177.300 0.090 0.000 1.252 237 P CA -0.577 62.604 63.100 0.136 0.000 0.802 237 P CB 1.287 33.008 31.700 0.035 0.000 1.035 238 R N 0.304 120.881 120.500 0.129 0.000 2.738 238 R HA 0.273 4.614 4.340 0.002 0.000 0.275 238 R C 0.996 177.317 176.300 0.035 0.000 1.121 238 R CA -0.531 55.603 56.100 0.057 0.000 1.207 238 R CB 0.207 30.557 30.300 0.083 0.000 1.141 238 R HN 0.438 nan 8.270 nan 0.000 0.571 239 R N 1.132 121.642 120.500 0.017 0.000 2.756 239 R HA 0.027 4.368 4.340 0.002 0.000 0.264 239 R C -2.115 174.200 176.300 0.024 0.000 1.026 239 R CA -1.241 54.866 56.100 0.012 0.000 1.121 239 R CB -0.320 29.983 30.300 0.004 0.000 0.999 239 R HN 0.341 nan 8.270 nan 0.000 0.449 240 P HA -0.115 nan 4.420 nan 0.000 0.260 240 P C 0.582 177.900 177.300 0.029 0.000 1.172 240 P CA 1.396 64.507 63.100 0.019 0.000 0.760 240 P CB 0.381 32.083 31.700 0.004 0.000 0.773 241 G N 1.721 110.542 108.800 0.036 0.000 2.241 241 G HA2 -0.307 3.655 3.960 0.002 0.000 0.244 241 G HA3 -0.307 3.655 3.960 0.002 0.000 0.244 241 G C 0.982 175.917 174.900 0.058 0.000 0.998 241 G CA 0.208 45.332 45.100 0.039 0.000 0.621 241 G HN 0.406 nan 8.290 nan 0.000 0.519 242 V N 1.760 121.720 119.914 0.076 0.000 2.488 242 V HA -0.023 4.098 4.120 0.002 0.000 0.246 242 V C 0.564 176.736 176.094 0.131 0.000 1.046 242 V CA 2.456 64.832 62.300 0.126 0.000 1.053 242 V CB -0.744 31.142 31.823 0.105 0.000 0.679 242 V HN 0.376 nan 8.190 nan 0.000 0.458 243 P HA -0.153 nan 4.420 nan 0.000 0.216 243 P C 1.665 178.999 177.300 0.056 0.000 1.153 243 P CA 1.292 64.441 63.100 0.081 0.000 0.844 243 P CB 0.072 31.810 31.700 0.063 0.000 0.787 244 E N -0.112 120.111 120.200 0.039 0.000 2.085 244 E HA -0.241 4.110 4.350 0.002 0.000 0.194 244 E C 2.210 178.799 176.600 -0.018 0.000 0.994 244 E CA 1.158 57.565 56.400 0.013 0.000 0.801 244 E CB -0.104 29.603 29.700 0.012 0.000 0.743 244 E HN 0.034 nan 8.360 nan 0.000 0.453 245 R N -1.085 119.399 120.500 -0.027 0.000 2.100 245 R HA 0.008 4.349 4.340 0.002 0.000 0.220 245 R C 0.552 176.650 176.300 -0.337 0.000 1.091 245 R CA 0.736 56.738 56.100 -0.163 0.000 0.986 245 R CB 0.309 30.523 30.300 -0.144 0.000 0.888 245 R HN 0.210 nan 8.270 nan 0.000 0.444 246 H N 0.058 119.139 119.070 0.018 0.000 2.336 246 H HA 0.286 4.843 4.556 0.002 0.000 0.230 246 H C -2.401 172.939 175.328 0.021 0.000 1.426 246 H CA -2.151 53.908 56.048 0.019 0.000 1.359 246 H CB 0.923 30.699 29.762 0.024 0.000 1.555 246 H HN 0.093 nan 8.280 nan 0.000 0.512 247 P HA -0.038 nan 4.420 nan 0.000 0.267 247 P C 1.319 178.646 177.300 0.046 0.000 1.201 247 P CA -0.051 63.076 63.100 0.045 0.000 0.775 247 P CB 1.319 33.028 31.700 0.015 0.000 0.854 248 L N 0.539 121.771 121.223 0.016 0.000 2.362 248 L HA -0.056 4.286 4.340 0.002 0.000 0.219 248 L C 1.069 177.936 176.870 -0.004 0.000 1.134 248 L CA 0.928 55.766 54.840 -0.003 0.000 0.807 248 L CB -0.457 41.557 42.059 -0.074 0.000 0.927 248 L HN 0.582 nan 8.230 nan 0.000 0.447 249 c N 0.000 118.598 118.600 -0.003 0.000 2.653 249 c HA 0.000 4.571 4.570 0.002 0.000 0.325 249 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 249 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568