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_D 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 0.000 176.129 176.300 -0.285 0.000 1.140 1 M CA 0.000 55.042 55.300 -0.430 0.000 0.988 1 M CB 0.000 32.073 32.600 -0.879 0.000 1.302 5 K N 0.455 120.906 120.400 0.084 0.000 2.245 5 K HA 0.635 4.955 4.320 0.000 0.000 0.234 5 K C -1.001 175.688 176.600 0.148 0.000 1.021 5 K CA -1.082 55.270 56.287 0.108 0.000 0.898 5 K CB 1.982 34.531 32.500 0.082 0.000 1.163 5 K HN 0.536 nan 8.250 nan 0.000 0.459 6 H N 1.043 120.155 119.070 0.069 0.000 2.856 6 H HA 0.192 4.748 4.556 -0.000 0.000 0.355 6 H C -2.138 173.244 175.328 0.089 0.000 1.079 6 H CA -1.645 54.450 56.048 0.080 0.000 1.240 6 H CB 2.006 31.826 29.762 0.097 0.000 1.701 6 H HN 0.381 nan 8.280 nan 0.000 0.527 7 P HA 0.028 nan 4.420 nan 0.000 0.212 7 P C 0.659 178.087 177.300 0.213 0.000 1.180 7 P CA 1.035 64.167 63.100 0.053 0.000 0.906 7 P CB 0.133 31.803 31.700 -0.050 0.000 0.782 8 G N -1.018 107.962 108.800 0.301 0.000 4.464 8 G HA2 0.538 4.498 3.960 0.000 0.000 0.297 8 G HA3 0.538 4.498 3.960 0.000 0.000 0.297 8 G C 0.003 175.192 174.900 0.481 0.000 1.342 8 G CA 0.205 45.516 45.100 0.352 0.000 1.335 8 G HN 0.566 nan 8.290 nan 0.000 0.609 9 G N -0.195 108.881 108.800 0.460 0.000 2.323 9 G HA2 0.273 4.233 3.960 0.000 0.000 0.291 9 G HA3 0.273 4.233 3.960 0.000 0.000 0.291 9 G C -1.013 173.898 174.900 0.019 0.000 1.278 9 G CA -1.133 43.956 45.100 -0.019 0.000 0.860 9 G HN 0.329 nan 8.290 nan 0.000 0.504 10 L N 2.063 123.189 121.223 -0.161 0.000 2.462 10 L HA 0.349 4.689 4.340 0.000 0.000 0.272 10 L C 1.671 178.478 176.870 -0.106 0.000 1.166 10 L CA -0.203 54.506 54.840 -0.218 0.000 0.880 10 L CB 0.952 42.908 42.059 -0.173 0.000 1.142 10 L HN 0.807 nan 8.230 nan 0.000 0.473 11 S N 1.785 117.460 115.700 -0.042 0.000 2.612 11 S HA -0.033 4.437 4.470 0.000 0.000 0.253 11 S C 1.011 175.639 174.600 0.046 0.000 1.346 11 S CA -0.257 57.976 58.200 0.056 0.000 0.976 11 S CB 0.823 64.047 63.200 0.040 0.000 0.949 11 S HN 0.763 nan 8.310 nan 0.000 0.584 12 E N 0.408 120.667 120.200 0.097 0.000 2.077 12 E HA -0.217 4.133 4.350 0.000 0.000 0.193 12 E C 2.342 179.019 176.600 0.127 0.000 0.989 12 E CA 1.055 57.534 56.400 0.133 0.000 0.800 12 E CB -0.124 29.677 29.700 0.168 0.000 0.746 12 E HN 0.710 nan 8.360 nan 0.000 0.452 13 R N -0.285 120.263 120.500 0.081 0.000 2.073 13 R HA -0.123 4.217 4.340 0.000 0.000 0.234 13 R C 2.405 178.605 176.300 -0.168 0.000 1.134 13 R CA 1.622 57.668 56.100 -0.090 0.000 0.952 13 R CB -0.592 29.662 30.300 -0.077 0.000 0.850 13 R HN 0.234 nan 8.270 nan 0.000 0.433 14 G N 0.544 109.266 108.800 -0.131 0.000 2.446 14 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 14 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 14 G C 1.445 176.263 174.900 -0.136 0.000 1.168 14 G CA 0.851 45.842 45.100 -0.181 0.000 0.771 14 G HN 0.326 nan 8.290 nan 0.000 0.551 15 R N 0.409 120.862 120.500 -0.079 0.000 2.083 15 R HA -0.035 4.305 4.340 0.000 0.000 0.237 15 R C 3.038 179.313 176.300 -0.040 0.000 1.137 15 R CA 1.314 57.396 56.100 -0.030 0.000 0.951 15 R CB -0.385 29.925 30.300 0.016 0.000 0.851 15 R HN 0.371 nan 8.270 nan 0.000 0.434 16 A N 0.924 123.705 122.820 -0.065 0.000 1.930 16 A HA -0.100 4.220 4.320 0.000 0.000 0.217 16 A C 2.157 179.639 177.584 -0.171 0.000 1.175 16 A CA 1.016 52.992 52.037 -0.102 0.000 0.627 16 A CB -0.445 18.447 19.000 -0.180 0.000 0.815 16 A HN 0.178 nan 8.150 nan 0.000 0.443 17 L N -1.083 120.009 121.223 -0.219 0.000 2.046 17 L HA -0.182 4.158 4.340 0.000 0.000 0.208 17 L C 2.566 179.357 176.870 -0.133 0.000 1.077 17 L CA 1.259 55.983 54.840 -0.193 0.000 0.747 17 L CB -0.515 41.423 42.059 -0.201 0.000 0.896 17 L HN 0.476 nan 8.230 nan 0.000 0.432 18 L N -0.239 120.916 121.223 -0.113 0.000 2.017 18 L HA -0.206 4.134 4.340 0.000 0.000 0.208 18 L C 2.308 179.128 176.870 -0.083 0.000 1.073 18 L CA 1.733 56.514 54.840 -0.098 0.000 0.745 18 L CB -0.395 41.617 42.059 -0.079 0.000 0.894 18 L HN 0.096 nan 8.230 nan 0.000 0.432 19 L N -0.862 120.329 121.223 -0.053 0.000 2.027 19 L HA -0.204 4.136 4.340 0.000 0.000 0.206 19 L C 2.540 179.392 176.870 -0.029 0.000 1.074 19 L CA 1.581 56.407 54.840 -0.024 0.000 0.745 19 L CB -0.645 41.415 42.059 0.001 0.000 0.898 19 L HN 0.336 nan 8.230 nan 0.000 0.433 20 E N 0.107 120.280 120.200 -0.045 0.000 2.058 20 E HA -0.189 4.161 4.350 0.000 0.000 0.194 20 E C 2.191 178.764 176.600 -0.046 0.000 0.997 20 E CA 1.139 57.514 56.400 -0.042 0.000 0.801 20 E CB -0.346 29.316 29.700 -0.064 0.000 0.746 20 E HN 0.550 nan 8.360 nan 0.000 0.450 21 G N 0.694 109.455 108.800 -0.064 0.000 2.440 21 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 21 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 21 G C 1.573 176.444 174.900 -0.047 0.000 1.154 21 G CA 0.880 45.943 45.100 -0.063 0.000 0.767 21 G HN 0.400 nan 8.290 nan 0.000 0.552 22 G N 0.636 109.407 108.800 -0.048 0.000 2.446 22 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 22 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 22 G C 1.814 176.710 174.900 -0.007 0.000 1.168 22 G CA 1.146 46.229 45.100 -0.029 0.000 0.771 22 G HN 0.466 nan 8.290 nan 0.000 0.551 23 K N 0.563 120.960 120.400 -0.006 0.000 2.097 23 K HA -0.007 4.313 4.320 0.000 0.000 0.206 23 K C 2.929 179.529 176.600 0.000 0.000 1.049 23 K CA 0.957 57.245 56.287 0.003 0.000 0.933 23 K CB -0.244 32.259 32.500 0.004 0.000 0.717 23 K HN 0.277 nan 8.250 nan 0.000 0.442 24 A N 1.308 124.123 122.820 -0.009 0.000 1.978 24 A HA -0.129 4.191 4.320 0.000 0.000 0.220 24 A C 1.970 179.551 177.584 -0.004 0.000 1.170 24 A CA 1.260 53.292 52.037 -0.010 0.000 0.636 24 A CB -0.491 18.497 19.000 -0.020 0.000 0.810 24 A HN 0.193 nan 8.150 nan 0.000 0.448 25 L N -1.615 119.607 121.223 -0.002 0.000 2.554 25 L HA 0.168 4.508 4.340 0.000 0.000 0.226 25 L C 1.611 178.492 176.870 0.019 0.000 1.137 25 L CA 0.569 55.414 54.840 0.007 0.000 0.863 25 L CB -0.182 41.880 42.059 0.005 0.000 0.985 25 L HN 0.600 nan 8.230 nan 0.000 0.451 26 G N 0.473 109.284 108.800 0.019 0.000 2.130 26 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 26 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 26 G C -0.115 174.805 174.900 0.034 0.000 0.999 26 G CA -0.375 44.740 45.100 0.026 0.000 0.686 26 G HN 0.186 nan 8.290 nan 0.000 0.515 27 L N 0.398 121.641 121.223 0.033 0.000 2.346 27 L HA 0.586 4.926 4.340 0.000 0.000 0.274 27 L C -0.684 176.217 176.870 0.051 0.000 1.007 27 L CA -1.087 53.782 54.840 0.048 0.000 0.818 27 L CB 1.914 44.001 42.059 0.048 0.000 1.284 27 L HN 0.100 nan 8.230 nan 0.000 0.424 28 D N 3.008 123.448 120.400 0.067 0.000 2.428 28 D HA 0.259 4.899 4.640 0.000 0.000 0.221 28 D C 0.400 176.763 176.300 0.104 0.000 1.123 28 D CA -0.127 53.910 54.000 0.063 0.000 0.869 28 D CB 1.080 41.907 40.800 0.045 0.000 1.032 28 D HN 0.407 nan 8.370 nan 0.000 0.506 29 L N 3.351 124.635 121.223 0.101 0.000 2.592 29 L HA 0.126 4.466 4.340 0.000 0.000 0.227 29 L C 2.090 179.036 176.870 0.127 0.000 1.127 29 L CA -0.061 54.884 54.840 0.176 0.000 0.884 29 L CB 0.049 42.179 42.059 0.118 0.000 1.065 29 L HN 0.278 nan 8.230 nan 0.000 0.457 30 K N 0.947 121.377 120.400 0.050 0.000 2.044 30 K HA -0.169 4.151 4.320 0.000 0.000 0.210 30 K C -0.499 176.073 176.600 -0.046 0.000 1.049 30 K CA 1.465 57.761 56.287 0.014 0.000 0.927 30 K CB -1.030 31.472 32.500 0.003 0.000 0.713 30 K HN 0.251 nan 8.250 nan 0.000 0.443 31 P HA -0.113 nan 4.420 nan 0.000 0.231 31 P C 0.253 177.308 177.300 -0.408 0.000 1.158 31 P CA 1.154 64.061 63.100 -0.322 0.000 0.763 31 P CB 0.139 31.554 31.700 -0.476 0.000 0.805 32 H N -2.538 116.567 119.070 0.058 0.000 2.893 32 H HA 0.265 4.821 4.556 -0.000 0.000 0.270 32 H C 1.778 177.185 175.328 0.132 0.000 1.095 32 H CA -0.245 55.834 56.048 0.051 0.000 1.186 32 H CB -0.038 29.781 29.762 0.095 0.000 1.562 32 H HN 0.120 nan 8.280 nan 0.000 0.536 33 L N 0.732 122.078 121.223 0.205 0.000 2.043 33 L HA -0.202 4.138 4.340 0.000 0.000 0.212 33 L C 2.307 179.261 176.870 0.139 0.000 1.075 33 L CA 1.407 56.360 54.840 0.188 0.000 0.752 33 L CB 0.060 42.180 42.059 0.102 0.000 0.891 33 L HN 0.162 nan 8.230 nan 0.000 0.432 34 E N -0.143 120.102 120.200 0.074 0.000 2.072 34 E HA -0.175 4.175 4.350 0.000 0.000 0.191 34 E C 2.234 178.844 176.600 0.017 0.000 0.985 34 E CA 1.324 57.750 56.400 0.043 0.000 0.801 34 E CB -0.362 29.354 29.700 0.027 0.000 0.750 34 E HN 0.474 nan 8.360 nan 0.000 0.452 35 A N 0.719 123.516 122.820 -0.038 0.000 1.883 35 A HA -0.169 4.151 4.320 0.000 0.000 0.217 35 A C 2.104 179.574 177.584 -0.191 0.000 1.186 35 A CA 1.320 53.264 52.037 -0.156 0.000 0.624 35 A CB -0.881 17.952 19.000 -0.279 0.000 0.822 35 A HN 0.163 nan 8.150 nan 0.000 0.444 36 F N 0.101 119.992 119.950 -0.098 0.000 2.171 36 F HA -0.120 4.407 4.527 0.000 0.000 0.300 36 F C 2.961 178.798 175.800 0.061 0.000 1.090 36 F CA 1.395 59.275 58.000 -0.200 0.000 1.293 36 F CB -0.658 38.180 39.000 -0.271 0.000 1.013 36 F HN 0.243 nan 8.300 nan 0.000 0.486 37 S N -0.197 115.644 115.700 0.235 0.000 2.368 37 S HA -0.179 4.291 4.470 0.000 0.000 0.225 37 S C 2.298 177.023 174.600 0.210 0.000 1.030 37 S CA 1.242 59.554 58.200 0.188 0.000 0.999 37 S CB -0.129 63.077 63.200 0.009 0.000 0.844 37 S HN 0.291 nan 8.310 nan 0.000 0.459 38 R N 0.017 120.590 120.500 0.122 0.000 2.081 38 R HA -0.044 4.296 4.340 0.000 0.000 0.235 38 R C 2.293 178.667 176.300 0.125 0.000 1.131 38 R CA 1.436 57.592 56.100 0.093 0.000 0.960 38 R CB -0.550 29.763 30.300 0.022 0.000 0.856 38 R HN 0.369 nan 8.270 nan 0.000 0.436 39 L N 0.146 121.457 121.223 0.146 0.000 2.083 39 L HA -0.197 4.143 4.340 0.000 0.000 0.209 39 L C 2.068 179.202 176.870 0.439 0.000 1.083 39 L CA 1.664 56.638 54.840 0.222 0.000 0.752 39 L CB -0.716 41.435 42.059 0.153 0.000 0.899 39 L HN 0.130 nan 8.230 nan 0.000 0.433 40 Y N 0.284 120.847 120.300 0.440 0.000 2.145 40 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 40 Y C 2.374 178.410 175.900 0.228 0.000 1.145 40 Y CA 1.804 60.133 58.100 0.381 0.000 1.148 40 Y CB -0.698 37.954 38.460 0.319 0.000 0.981 40 Y HN 0.223 nan 8.280 nan 0.000 0.507 41 A N 0.480 123.352 122.820 0.086 0.000 1.908 41 A HA -0.166 4.154 4.320 0.000 0.000 0.218 41 A C 2.314 179.888 177.584 -0.018 0.000 1.181 41 A CA 1.903 53.925 52.037 -0.026 0.000 0.627 41 A CB -1.180 17.881 19.000 0.102 0.000 0.818 41 A HN 0.573 nan 8.150 nan 0.000 0.445 42 L N -0.832 120.436 121.223 0.075 0.000 2.046 42 L HA -0.162 4.178 4.340 0.000 0.000 0.208 42 L C 2.519 179.557 176.870 0.281 0.000 1.077 42 L CA 0.993 55.915 54.840 0.137 0.000 0.747 42 L CB -0.475 41.619 42.059 0.058 0.000 0.896 42 L HN 0.366 nan 8.230 nan 0.000 0.432 43 L N -1.059 120.311 121.223 0.244 0.000 2.093 43 L HA -0.192 4.148 4.340 0.000 0.000 0.208 43 L C 2.818 179.653 176.870 -0.058 0.000 1.085 43 L CA 0.867 55.789 54.840 0.135 0.000 0.755 43 L CB -0.444 41.704 42.059 0.149 0.000 0.904 43 L HN 0.332 nan 8.230 nan 0.000 0.435 44 Q N -0.024 119.657 119.800 -0.199 0.000 2.016 44 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 44 Q C 2.066 178.016 176.000 -0.082 0.000 0.978 44 Q CA 1.754 57.426 55.803 -0.218 0.000 0.833 44 Q CB -0.329 28.184 28.738 -0.376 0.000 0.895 44 Q HN 0.559 nan 8.270 nan 0.000 0.427 45 E N 0.653 120.832 120.200 -0.035 0.000 2.086 45 E HA -0.154 4.196 4.350 0.000 0.000 0.200 45 E C 0.574 177.190 176.600 0.027 0.000 1.012 45 E CA 0.975 57.382 56.400 0.011 0.000 0.812 45 E CB -0.036 29.685 29.700 0.036 0.000 0.743 45 E HN 0.176 nan 8.360 nan 0.000 0.453 58 E N 0.329 120.523 120.200 -0.010 0.000 2.072 58 E HA -0.065 4.285 4.350 0.000 0.000 0.191 58 E C 1.909 178.533 176.600 0.039 0.000 0.985 58 E CA 1.227 57.637 56.400 0.017 0.000 0.801 58 E CB 0.137 29.870 29.700 0.054 0.000 0.750 58 E HN 0.604 nan 8.360 nan 0.000 0.452 59 E N 1.024 121.243 120.200 0.032 0.000 2.051 59 E HA -0.258 4.092 4.350 0.000 0.000 0.192 59 E C 2.101 178.595 176.600 -0.178 0.000 0.991 59 E CA 1.149 57.502 56.400 -0.079 0.000 0.799 59 E CB 0.015 29.609 29.700 -0.177 0.000 0.748 59 E HN 0.316 nan 8.360 nan 0.000 0.449 60 E N -0.231 119.881 120.200 -0.147 0.000 2.118 60 E HA -0.179 4.171 4.350 0.000 0.000 0.195 60 E C 2.089 178.571 176.600 -0.197 0.000 0.992 60 E CA 1.248 57.546 56.400 -0.170 0.000 0.804 60 E CB 0.152 29.771 29.700 -0.136 0.000 0.741 60 E HN 0.161 nan 8.360 nan 0.000 0.458 61 V N 0.285 120.095 119.914 -0.175 0.000 2.287 61 V HA -0.262 3.858 4.120 0.000 0.000 0.248 61 V C 2.350 178.252 176.094 -0.320 0.000 1.053 61 V CA 1.517 63.674 62.300 -0.238 0.000 1.027 61 V CB -0.303 31.417 31.823 -0.171 0.000 0.646 61 V HN 0.210 nan 8.190 nan 0.000 0.447 62 V N -0.520 119.260 119.914 -0.223 0.000 2.358 62 V HA -0.202 3.918 4.120 0.000 0.000 0.246 62 V C 2.417 178.139 176.094 -0.619 0.000 1.047 62 V CA 1.761 63.873 62.300 -0.314 0.000 1.035 62 V CB -0.340 31.402 31.823 -0.134 0.000 0.658 62 V HN 0.405 nan 8.190 nan 0.000 0.452 63 V N 0.234 119.857 119.914 -0.484 0.000 2.392 63 V HA -0.326 3.794 4.120 0.000 0.000 0.249 63 V C 2.475 178.415 176.094 -0.258 0.000 1.059 63 V CA 2.368 64.444 62.300 -0.373 0.000 1.051 63 V CB -0.732 30.951 31.823 -0.234 0.000 0.658 63 V HN 0.593 nan 8.190 nan 0.000 0.455 64 K N -0.779 119.453 120.400 -0.280 0.000 2.063 64 K HA -0.254 4.066 4.320 0.000 0.000 0.208 64 K C 2.209 178.670 176.600 -0.232 0.000 1.048 64 K CA 1.860 57.993 56.287 -0.257 0.000 0.928 64 K CB -0.265 32.045 32.500 -0.317 0.000 0.713 64 K HN 0.518 nan 8.250 nan 0.000 0.442 65 H N -0.462 118.440 119.070 -0.279 0.000 2.387 65 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 65 H C 2.111 177.420 175.328 -0.031 0.000 1.090 65 H CA 1.358 57.222 56.048 -0.306 0.000 1.332 65 H CB -0.222 29.136 29.762 -0.673 0.000 1.386 65 H HN 0.192 nan 8.280 nan 0.000 0.516 66 F N 0.738 120.727 119.950 0.065 0.000 2.075 66 F HA -0.137 4.390 4.527 0.000 0.000 0.297 66 F C 2.715 178.491 175.800 -0.041 0.000 1.113 66 F CA 0.636 58.675 58.000 0.065 0.000 1.218 66 F CB -1.201 37.700 39.000 -0.164 0.000 0.984 66 F HN 0.038 nan 8.300 nan 0.000 0.472 67 L N -0.471 120.809 121.223 0.095 0.000 2.056 67 L HA -0.209 4.131 4.340 0.000 0.000 0.207 67 L C 2.175 179.059 176.870 0.024 0.000 1.078 67 L CA 1.607 56.450 54.840 0.005 0.000 0.749 67 L CB -0.717 41.315 42.059 -0.046 0.000 0.901 67 L HN 0.077 nan 8.230 nan 0.000 0.433 68 D N -0.214 120.203 120.400 0.028 0.000 2.104 68 D HA -0.182 4.458 4.640 0.000 0.000 0.194 68 D C 2.233 178.581 176.300 0.081 0.000 0.994 68 D CA 1.595 55.617 54.000 0.038 0.000 0.830 68 D CB 0.137 40.955 40.800 0.030 0.000 0.959 68 D HN 0.092 nan 8.370 nan 0.000 0.452 69 S N -0.570 115.217 115.700 0.145 0.000 2.383 69 S HA -0.102 4.368 4.470 0.000 0.000 0.229 69 S C 2.006 176.648 174.600 0.070 0.000 1.030 69 S CA 0.638 58.932 58.200 0.156 0.000 1.002 69 S CB -0.281 63.099 63.200 0.300 0.000 0.829 69 S HN 0.335 nan 8.310 nan 0.000 0.467 70 L N 1.721 122.980 121.223 0.061 0.000 2.376 70 L HA -0.055 4.285 4.340 0.000 0.000 0.219 70 L C 2.715 179.593 176.870 0.013 0.000 1.133 70 L CA 1.205 56.052 54.840 0.012 0.000 0.816 70 L CB -1.136 40.923 42.059 0.001 0.000 0.933 70 L HN 0.478 nan 8.230 nan 0.000 0.449 71 T N -2.292 112.280 114.554 0.030 0.000 2.897 71 T HA -0.203 4.147 4.350 0.000 0.000 0.271 71 T C 1.769 176.515 174.700 0.077 0.000 1.084 71 T CA 0.877 63.003 62.100 0.043 0.000 1.123 71 T CB -0.477 68.413 68.868 0.037 0.000 0.865 71 T HN 0.299 nan 8.240 nan 0.000 0.496 72 L N -0.421 120.842 121.223 0.068 0.000 2.189 72 L HA -0.045 4.295 4.340 0.000 0.000 0.214 72 L C 2.216 179.247 176.870 0.268 0.000 1.097 72 L CA 0.892 55.819 54.840 0.144 0.000 0.764 72 L CB -0.571 41.458 42.059 -0.051 0.000 0.900 72 L HN 0.298 nan 8.230 nan 0.000 0.436 73 L N -0.773 120.522 121.223 0.119 0.000 2.610 73 L HA -0.037 4.303 4.340 0.000 0.000 0.232 73 L C 2.206 179.190 176.870 0.189 0.000 1.149 73 L CA 0.788 55.741 54.840 0.189 0.000 0.872 73 L CB -0.514 41.593 42.059 0.079 0.000 0.992 73 L HN 0.082 nan 8.230 nan 0.000 0.447 74 R N -0.281 120.311 120.500 0.152 0.000 2.307 74 R HA 0.183 4.523 4.340 0.000 0.000 0.199 74 R C 0.127 176.498 176.300 0.118 0.000 1.000 74 R CA 0.335 56.501 56.100 0.110 0.000 1.023 74 R CB -0.470 29.875 30.300 0.075 0.000 0.908 74 R HN 0.283 nan 8.270 nan 0.000 0.473 75 L N 2.484 123.815 121.223 0.180 0.000 2.322 75 L HA 0.342 4.682 4.340 0.000 0.000 0.281 75 L C -1.943 174.973 176.870 0.076 0.000 1.014 75 L CA -2.064 52.842 54.840 0.110 0.000 0.815 75 L CB 2.266 44.386 42.059 0.101 0.000 1.247 75 L HN -0.255 nan 8.230 nan 0.000 0.421 76 P HA 0.131 nan 4.420 nan 0.000 0.218 76 P C 0.318 177.509 177.300 -0.182 0.000 1.793 76 P CA 0.157 63.241 63.100 -0.027 0.000 0.941 76 P CB 0.058 31.750 31.700 -0.013 0.000 1.919 77 L N -1.778 119.146 121.223 -0.498 0.000 2.728 77 L HA 0.271 4.611 4.340 0.000 0.000 0.238 77 L C 0.369 176.684 176.870 -0.925 0.000 1.143 77 L CA 0.165 54.479 54.840 -0.877 0.000 0.937 77 L CB 0.071 41.354 42.059 -1.294 0.000 1.225 77 L HN 0.160 nan 8.230 nan 0.000 0.507 78 W N -0.634 120.680 121.300 0.024 0.000 2.128 78 W HA 0.303 4.963 4.660 -0.000 0.000 0.356 78 W C 0.334 176.864 176.519 0.020 0.000 0.891 78 W CA -0.614 56.744 57.345 0.022 0.000 2.408 78 W CB 0.499 29.971 29.460 0.020 0.000 1.234 78 W HN -0.124 nan 8.180 nan 0.000 0.597 79 Q N 1.203 121.079 119.800 0.127 0.000 2.267 79 Q HA 0.534 4.874 4.340 0.000 0.000 0.255 79 Q C 0.773 176.822 176.000 0.081 0.000 0.923 79 Q CA 0.607 56.466 55.803 0.093 0.000 0.925 79 Q CB 1.253 30.018 28.738 0.045 0.000 1.195 79 Q HN 0.413 nan 8.270 nan 0.000 0.417 80 G N 4.271 113.118 108.800 0.078 0.000 2.760 80 G HA2 -0.163 3.797 3.960 0.000 0.000 0.246 80 G HA3 -0.163 3.797 3.960 0.000 0.000 0.246 80 G C -2.309 172.632 174.900 0.069 0.000 1.359 80 G CA -0.601 44.535 45.100 0.060 0.000 0.861 80 G HN 0.559 nan 8.290 nan 0.000 0.541 81 P HA 0.263 nan 4.420 nan 0.000 0.226 81 P C 0.608 177.943 177.300 0.059 0.000 1.758 81 P CA -0.207 62.923 63.100 0.050 0.000 0.896 81 P CB -0.473 31.246 31.700 0.032 0.000 1.784 82 L N 0.207 121.481 121.223 0.086 0.000 2.485 82 L HA 0.142 4.482 4.340 0.000 0.000 0.275 82 L C 1.341 178.283 176.870 0.119 0.000 1.207 82 L CA -0.102 54.798 54.840 0.100 0.000 0.855 82 L CB 0.119 42.260 42.059 0.137 0.000 1.114 82 L HN 0.065 nan 8.230 nan 0.000 0.485 83 R N 2.091 122.658 120.500 0.111 0.000 2.234 83 R HA 0.477 4.817 4.340 0.000 0.000 0.324 83 R C -1.297 175.186 176.300 0.304 0.000 1.054 83 R CA -0.329 55.860 56.100 0.149 0.000 0.912 83 R CB 0.732 31.044 30.300 0.019 0.000 1.030 83 R HN 0.441 nan 8.270 nan 0.000 0.455 84 V N 6.119 126.229 119.914 0.326 0.000 2.656 84 V HA 0.373 4.493 4.120 0.000 0.000 0.307 84 V C -0.921 175.255 176.094 0.137 0.000 1.051 84 V CA -1.003 61.462 62.300 0.275 0.000 0.893 84 V CB 1.688 33.645 31.823 0.225 0.000 0.999 84 V HN 0.603 nan 8.190 nan 0.000 0.426 85 L N 3.548 124.693 121.223 -0.130 0.000 2.313 85 L HA 0.688 5.028 4.340 0.000 0.000 0.283 85 L C -0.619 176.096 176.870 -0.258 0.000 1.013 85 L CA 0.120 54.684 54.840 -0.460 0.000 0.816 85 L CB 1.506 42.883 42.059 -1.136 0.000 1.236 85 L HN 0.713 nan 8.230 nan 0.000 0.419 86 D N 4.684 124.961 120.400 -0.205 0.000 2.412 86 D HA 0.254 4.894 4.640 0.000 0.000 0.224 86 D C -1.165 175.036 176.300 -0.166 0.000 1.093 86 D CA -0.219 53.699 54.000 -0.136 0.000 0.850 86 D CB 1.018 41.763 40.800 -0.092 0.000 1.046 86 D HN 0.494 nan 8.370 nan 0.000 0.507 87 L N 3.640 124.771 121.223 -0.154 0.000 2.275 87 L HA 0.559 4.899 4.340 0.000 0.000 0.288 87 L C 1.082 177.920 176.870 -0.054 0.000 1.046 87 L CA 0.426 55.178 54.840 -0.147 0.000 0.805 87 L CB 1.201 43.175 42.059 -0.141 0.000 1.193 87 L HN 0.643 nan 8.230 nan 0.000 0.426 88 G N 2.567 111.345 108.800 -0.035 0.000 2.272 88 G HA2 -0.331 3.629 3.960 0.000 0.000 0.280 88 G HA3 -0.331 3.629 3.960 0.000 0.000 0.280 88 G C 0.784 175.693 174.900 0.015 0.000 1.067 88 G CA 0.624 45.727 45.100 0.005 0.000 0.902 88 G HN 0.859 nan 8.290 nan 0.000 0.500 89 T N -0.721 113.836 114.554 0.006 0.000 2.929 89 T HA 0.273 4.623 4.350 0.000 0.000 0.271 89 T C 2.592 177.324 174.700 0.054 0.000 1.085 89 T CA 2.486 64.596 62.100 0.018 0.000 1.125 89 T CB -0.589 68.270 68.868 -0.015 0.000 0.874 89 T HN 2.347 nan 8.240 nan 0.000 0.494 90 G N 0.771 109.600 108.800 0.048 0.000 2.629 90 G HA2 -0.340 3.620 3.960 0.000 0.000 0.313 90 G HA3 -0.340 3.620 3.960 0.000 0.000 0.313 90 G C 1.178 176.113 174.900 0.057 0.000 1.217 90 G CA 0.478 45.606 45.100 0.047 0.000 0.994 90 G HN 1.119 nan 8.290 nan 0.000 0.549 91 A N 0.564 123.430 122.820 0.077 0.000 2.239 91 A HA 0.527 4.847 4.320 0.000 0.000 0.209 91 A C 2.168 179.806 177.584 0.091 0.000 1.171 91 A CA 1.881 53.958 52.037 0.066 0.000 0.768 91 A CB -0.779 18.223 19.000 0.003 0.000 0.790 91 A HN 2.869 nan 8.150 nan 0.000 0.478 92 G N -1.842 106.937 108.800 -0.034 0.000 2.337 92 G HA2 -0.066 3.894 3.960 0.000 0.000 0.134 92 G HA3 -0.066 3.894 3.960 0.000 0.000 0.134 92 G C -0.446 174.102 174.900 -0.587 0.000 1.052 92 G CA -0.440 44.494 45.100 -0.275 0.000 0.737 92 G HN 0.295 nan 8.290 nan 0.000 0.485 93 F N -0.152 119.810 119.950 0.019 0.000 2.556 93 F HA 0.591 5.118 4.527 0.000 0.000 0.314 93 F C -1.478 174.320 175.800 -0.002 0.000 1.106 93 F CA -2.333 55.678 58.000 0.018 0.000 0.911 93 F CB 2.626 41.623 39.000 -0.005 0.000 1.190 93 F HN -0.096 nan 8.300 nan 0.000 0.448 94 P HA 0.117 nan 4.420 nan 0.000 0.262 94 P C 1.192 178.488 177.300 -0.007 0.000 1.304 94 P CA 0.414 63.604 63.100 0.150 0.000 0.859 94 P CB 0.395 32.150 31.700 0.092 0.000 1.310 95 G N 1.052 109.807 108.800 -0.074 0.000 2.422 95 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 95 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 95 G C 1.476 176.270 174.900 -0.176 0.000 1.146 95 G CA 0.435 45.455 45.100 -0.134 0.000 0.769 95 G HN 0.226 nan 8.290 nan 0.000 0.547 96 L N 0.627 121.710 121.223 -0.234 0.000 2.044 96 L HA -0.009 4.331 4.340 0.000 0.000 0.205 96 L C 0.094 176.822 176.870 -0.237 0.000 1.075 96 L CA 0.925 55.606 54.840 -0.265 0.000 0.747 96 L CB -1.120 40.731 42.059 -0.347 0.000 0.903 96 L HN 0.161 nan 8.230 nan 0.000 0.435 97 P HA -0.198 nan 4.420 nan 0.000 0.215 97 P C 1.780 179.035 177.300 -0.075 0.000 1.153 97 P CA 1.104 64.228 63.100 0.041 0.000 0.853 97 P CB 0.034 31.920 31.700 0.309 0.000 0.788 98 L N 0.264 121.405 121.223 -0.136 0.000 2.013 98 L HA -0.203 4.137 4.340 0.000 0.000 0.212 98 L C 2.240 178.960 176.870 -0.250 0.000 1.073 98 L CA 2.146 56.832 54.840 -0.256 0.000 0.753 98 L CB -1.142 40.689 42.059 -0.380 0.000 0.890 98 L HN -0.206 nan 8.230 nan 0.000 0.432 99 K N -0.095 120.171 120.400 -0.224 0.000 2.097 99 K HA -0.085 4.235 4.320 0.000 0.000 0.205 99 K C 1.944 178.405 176.600 -0.231 0.000 1.050 99 K CA 1.744 57.915 56.287 -0.194 0.000 0.938 99 K CB -0.481 31.919 32.500 -0.167 0.000 0.718 99 K HN 0.476 nan 8.250 nan 0.000 0.442 100 I N -0.037 120.339 120.570 -0.324 0.000 2.208 100 I HA -0.255 3.915 4.170 0.000 0.000 0.245 100 I C 1.784 177.574 176.117 -0.546 0.000 1.097 100 I CA 1.098 62.126 61.300 -0.453 0.000 1.363 100 I CB -0.063 37.483 38.000 -0.756 0.000 1.051 100 I HN -0.036 nan 8.210 nan 0.000 0.413 101 V N -0.182 119.450 119.914 -0.471 0.000 3.174 101 V HA 0.060 4.180 4.120 0.000 0.000 0.254 101 V C 0.929 176.911 176.094 -0.186 0.000 1.120 101 V CA 0.803 62.826 62.300 -0.461 0.000 1.114 101 V CB -0.355 31.321 31.823 -0.244 0.000 0.756 101 V HN 0.268 nan 8.190 nan 0.000 0.467 102 R N 0.565 120.973 120.500 -0.153 0.000 2.724 102 R HA 0.286 4.626 4.340 0.000 0.000 0.284 102 R C -2.153 174.118 176.300 -0.049 0.000 1.481 102 R CA -1.859 54.205 56.100 -0.060 0.000 1.652 102 R CB 0.588 30.862 30.300 -0.042 0.000 1.175 102 R HN 0.273 nan 8.270 nan 0.000 0.613 103 P HA -0.096 nan 4.420 nan 0.000 0.225 103 P C 0.695 177.989 177.300 -0.010 0.000 1.148 103 P CA 0.991 64.071 63.100 -0.033 0.000 0.779 103 P CB 0.455 32.150 31.700 -0.010 0.000 0.780 104 E N -0.638 119.570 120.200 0.013 0.000 2.274 104 E HA -0.001 4.349 4.350 0.000 0.000 0.194 104 E C 0.579 177.201 176.600 0.036 0.000 0.996 104 E CA -0.076 56.340 56.400 0.026 0.000 0.840 104 E CB -0.241 29.483 29.700 0.040 0.000 0.772 104 E HN 0.294 nan 8.360 nan 0.000 0.491 105 L N 2.101 123.349 121.223 0.041 0.000 2.525 105 L HA -0.006 4.334 4.340 0.000 0.000 0.278 105 L C 0.604 177.500 176.870 0.044 0.000 1.218 105 L CA 0.331 55.210 54.840 0.065 0.000 0.878 105 L CB 0.107 42.204 42.059 0.064 0.000 1.127 105 L HN 0.073 nan 8.230 nan 0.000 0.492 106 E N 4.064 124.303 120.200 0.064 0.000 2.046 106 E HA 0.303 4.653 4.350 0.000 0.000 0.279 106 E C -1.256 175.395 176.600 0.086 0.000 0.989 106 E CA -0.811 55.623 56.400 0.057 0.000 0.798 106 E CB 1.083 30.813 29.700 0.050 0.000 1.086 106 E HN 0.340 nan 8.360 nan 0.000 0.399 107 L N 5.411 126.666 121.223 0.054 0.000 2.307 107 L HA 0.426 4.766 4.340 0.000 0.000 0.284 107 L C -1.409 175.495 176.870 0.058 0.000 1.023 107 L CA -0.725 54.145 54.840 0.049 0.000 0.810 107 L CB 1.806 43.856 42.059 -0.015 0.000 1.231 107 L HN 0.351 nan 8.230 nan 0.000 0.423 108 V N 6.399 126.358 119.914 0.076 0.000 2.409 108 V HA 0.442 4.562 4.120 0.000 0.000 0.291 108 V C -0.561 175.501 176.094 -0.053 0.000 1.020 108 V CA -0.476 61.856 62.300 0.054 0.000 0.848 108 V CB 1.570 33.494 31.823 0.168 0.000 0.990 108 V HN 0.545 nan 8.190 nan 0.000 0.430 109 L N 6.207 127.401 121.223 -0.049 0.000 2.280 109 L HA 0.596 4.936 4.340 0.000 0.000 0.287 109 L C -0.204 176.628 176.870 -0.062 0.000 1.023 109 L CA -0.198 54.598 54.840 -0.074 0.000 0.819 109 L CB 1.619 43.642 42.059 -0.060 0.000 1.212 109 L HN 0.341 nan 8.230 nan 0.000 0.420 110 V N 2.313 122.165 119.914 -0.104 0.000 2.472 110 V HA 0.543 4.663 4.120 0.000 0.000 0.290 110 V C -0.454 175.630 176.094 -0.017 0.000 1.037 110 V CA -0.450 61.804 62.300 -0.077 0.000 0.908 110 V CB 1.853 33.569 31.823 -0.178 0.000 0.985 110 V HN 0.749 nan 8.190 nan 0.000 0.454 111 D N 2.208 122.643 120.400 0.058 0.000 2.736 111 D HA 0.457 5.097 4.640 0.000 0.000 0.223 111 D C 0.328 176.750 176.300 0.203 0.000 1.231 111 D CA -0.238 53.820 54.000 0.097 0.000 0.818 111 D CB 2.780 43.634 40.800 0.090 0.000 1.587 111 D HN 0.516 nan 8.370 nan 0.000 0.463 112 A N 1.793 124.716 122.820 0.171 0.000 2.167 112 A HA 0.109 4.429 4.320 0.000 0.000 0.214 112 A C 0.810 178.656 177.584 0.437 0.000 1.151 112 A CA 0.757 52.926 52.037 0.220 0.000 0.735 112 A CB 0.047 19.111 19.000 0.108 0.000 0.802 112 A HN 0.391 nan 8.150 nan 0.000 0.467 113 T N -0.077 114.657 114.554 0.301 0.000 2.753 113 T HA 0.268 4.618 4.350 0.000 0.000 0.297 113 T C 1.080 175.757 174.700 -0.038 0.000 0.981 113 T CA -0.523 61.678 62.100 0.169 0.000 0.956 113 T CB 1.408 70.319 68.868 0.071 0.000 0.936 113 T HN 0.462 nan 8.240 nan 0.000 0.463 114 R N 3.295 123.538 120.500 -0.429 0.000 2.103 114 R HA -0.133 4.207 4.340 0.000 0.000 0.242 114 R C 2.187 178.241 176.300 -0.411 0.000 1.142 114 R CA 1.585 57.099 56.100 -0.976 0.000 0.960 114 R CB -0.011 29.426 30.300 -1.438 0.000 0.858 114 R HN 0.466 nan 8.270 nan 0.000 0.439 115 K N 0.230 120.485 120.400 -0.243 0.000 2.097 115 K HA -0.136 4.184 4.320 0.000 0.000 0.206 115 K C 1.735 178.314 176.600 -0.035 0.000 1.049 115 K CA 1.237 57.452 56.287 -0.120 0.000 0.933 115 K CB 0.137 32.586 32.500 -0.084 0.000 0.717 115 K HN 0.066 nan 8.250 nan 0.000 0.442 116 K N 0.471 120.855 120.400 -0.025 0.000 2.057 116 K HA -0.076 4.244 4.320 0.000 0.000 0.206 116 K C 2.152 178.801 176.600 0.081 0.000 1.050 116 K CA 0.888 57.196 56.287 0.035 0.000 0.935 116 K CB -0.393 32.123 32.500 0.026 0.000 0.715 116 K HN 0.031 nan 8.250 nan 0.000 0.439 117 V N 1.823 121.751 119.914 0.025 0.000 2.295 117 V HA -0.244 3.876 4.120 0.000 0.000 0.246 117 V C 2.529 178.630 176.094 0.012 0.000 1.049 117 V CA 1.988 64.306 62.300 0.030 0.000 1.024 117 V CB -0.826 31.019 31.823 0.036 0.000 0.648 117 V HN 0.292 nan 8.190 nan 0.000 0.447 118 A N -0.453 122.353 122.820 -0.024 0.000 1.908 118 A HA -0.266 4.054 4.320 0.000 0.000 0.218 118 A C 2.127 179.717 177.584 0.011 0.000 1.181 118 A CA 2.132 54.153 52.037 -0.026 0.000 0.627 118 A CB -0.770 18.198 19.000 -0.052 0.000 0.818 118 A HN 0.549 nan 8.150 nan 0.000 0.445 119 F N 0.611 120.524 119.950 -0.062 0.000 2.126 119 F HA -0.171 4.356 4.527 0.000 0.000 0.299 119 F C 2.203 177.971 175.800 -0.053 0.000 1.096 119 F CA 2.046 60.017 58.000 -0.049 0.000 1.255 119 F CB -0.234 38.744 39.000 -0.037 0.000 0.997 119 F HN 0.034 nan 8.300 nan 0.000 0.479 120 V N 0.625 120.567 119.914 0.046 0.000 2.307 120 V HA -0.298 3.822 4.120 0.000 0.000 0.245 120 V C 2.389 178.391 176.094 -0.152 0.000 1.045 120 V CA 2.195 64.456 62.300 -0.066 0.000 1.024 120 V CB -0.761 31.075 31.823 0.021 0.000 0.651 120 V HN 0.480 nan 8.190 nan 0.000 0.449 121 E N 0.630 120.770 120.200 -0.100 0.000 2.097 121 E HA -0.322 4.028 4.350 0.000 0.000 0.196 121 E C 2.410 178.924 176.600 -0.145 0.000 1.000 121 E CA 1.941 58.283 56.400 -0.096 0.000 0.804 121 E CB -0.216 29.451 29.700 -0.056 0.000 0.740 121 E HN 0.528 nan 8.360 nan 0.000 0.454 122 R N 0.087 120.469 120.500 -0.197 0.000 2.081 122 R HA -0.130 4.210 4.340 0.000 0.000 0.235 122 R C 2.239 178.363 176.300 -0.293 0.000 1.131 122 R CA 1.364 57.326 56.100 -0.230 0.000 0.960 122 R CB -0.341 29.811 30.300 -0.246 0.000 0.856 122 R HN 0.232 nan 8.270 nan 0.000 0.436 123 A N 1.168 123.730 122.820 -0.429 0.000 1.902 123 A HA -0.117 4.203 4.320 0.000 0.000 0.217 123 A C 2.167 179.610 177.584 -0.235 0.000 1.181 123 A CA 1.382 53.190 52.037 -0.382 0.000 0.623 123 A CB -0.496 18.225 19.000 -0.465 0.000 0.818 123 A HN 0.375 nan 8.150 nan 0.000 0.443 124 I N -0.470 119.980 120.570 -0.198 0.000 2.208 124 I HA -0.309 3.861 4.170 0.000 0.000 0.245 124 I C 2.607 178.652 176.117 -0.121 0.000 1.097 124 I CA 2.014 63.227 61.300 -0.145 0.000 1.363 124 I CB -0.250 37.682 38.000 -0.113 0.000 1.051 124 I HN 0.587 nan 8.210 nan 0.000 0.413 125 E N 0.698 120.828 120.200 -0.117 0.000 2.047 125 E HA -0.186 4.164 4.350 0.000 0.000 0.191 125 E C 2.314 178.859 176.600 -0.092 0.000 0.987 125 E CA 1.526 57.871 56.400 -0.092 0.000 0.799 125 E CB 0.107 29.756 29.700 -0.085 0.000 0.752 125 E HN 0.247 nan 8.360 nan 0.000 0.449 126 V N 0.925 120.771 119.914 -0.112 0.000 2.343 126 V HA -0.235 3.885 4.120 0.000 0.000 0.247 126 V C 2.245 178.286 176.094 -0.088 0.000 1.051 126 V CA 1.243 63.486 62.300 -0.095 0.000 1.036 126 V CB -0.328 31.430 31.823 -0.107 0.000 0.654 126 V HN 0.305 nan 8.190 nan 0.000 0.451 127 L N 0.506 121.662 121.223 -0.112 0.000 2.478 127 L HA 0.270 4.610 4.340 0.000 0.000 0.223 127 L C 1.768 178.580 176.870 -0.097 0.000 1.140 127 L CA 1.409 56.180 54.840 -0.114 0.000 0.842 127 L CB -1.186 40.777 42.059 -0.160 0.000 0.953 127 L HN 0.506 nan 8.230 nan 0.000 0.452 128 G N 0.045 108.794 108.800 -0.085 0.000 2.246 128 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 128 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 128 G C 0.215 175.072 174.900 -0.071 0.000 1.055 128 G CA 0.028 45.087 45.100 -0.068 0.000 0.851 128 G HN 0.270 nan 8.290 nan 0.000 0.500 129 L N -0.083 121.087 121.223 -0.088 0.000 2.367 129 L HA 0.415 4.755 4.340 0.000 0.000 0.275 129 L C 0.487 177.318 176.870 -0.064 0.000 1.129 129 L CA -0.372 54.416 54.840 -0.088 0.000 0.839 129 L CB 0.753 42.743 42.059 -0.115 0.000 1.133 129 L HN -0.065 nan 8.230 nan 0.000 0.453 130 K N 1.937 122.306 120.400 -0.051 0.000 2.182 130 K HA 0.440 4.760 4.320 0.000 0.000 0.262 130 K C 0.588 177.170 176.600 -0.029 0.000 0.957 130 K CA -0.232 56.034 56.287 -0.035 0.000 0.842 130 K CB 1.690 34.175 32.500 -0.026 0.000 1.099 130 K HN 0.788 nan 8.250 nan 0.000 0.438 131 G N 0.879 109.667 108.800 -0.019 0.000 2.182 131 G HA2 -0.160 3.800 3.960 0.000 0.000 0.248 131 G HA3 -0.160 3.800 3.960 0.000 0.000 0.248 131 G C -0.194 174.701 174.900 -0.009 0.000 1.042 131 G CA 0.245 45.340 45.100 -0.008 0.000 0.775 131 G HN 0.777 nan 8.290 nan 0.000 0.501 132 A N 0.069 122.877 122.820 -0.020 0.000 2.374 132 A HA 0.965 5.285 4.320 0.000 0.000 0.305 132 A C 0.006 177.580 177.584 -0.017 0.000 1.053 132 A CA -0.054 51.968 52.037 -0.025 0.000 0.726 132 A CB 1.295 20.260 19.000 -0.058 0.000 1.229 132 A HN 1.388 nan 8.150 nan 0.000 0.431 133 R N 1.386 121.886 120.500 0.001 0.000 2.651 133 R HA 0.823 5.163 4.340 0.000 0.000 0.278 133 R C -0.745 175.562 176.300 0.011 0.000 1.010 133 R CA -0.441 55.665 56.100 0.009 0.000 0.896 133 R CB 1.877 32.198 30.300 0.034 0.000 1.211 133 R HN 0.980 nan 8.270 nan 0.000 0.456 134 A N 3.348 126.173 122.820 0.008 0.000 2.303 134 A HA 0.682 5.002 4.320 0.000 0.000 0.317 134 A C -0.908 176.707 177.584 0.053 0.000 1.149 134 A CA -0.934 51.113 52.037 0.017 0.000 0.822 134 A CB 1.184 20.187 19.000 0.006 0.000 1.131 134 A HN 0.741 nan 8.150 nan 0.000 0.493 135 L N 1.717 122.979 121.223 0.065 0.000 2.470 135 L HA 0.483 4.823 4.340 0.000 0.000 0.268 135 L C -1.682 175.284 176.870 0.161 0.000 0.964 135 L CA -0.634 54.266 54.840 0.101 0.000 0.839 135 L CB 1.374 43.466 42.059 0.054 0.000 1.276 135 L HN 0.907 nan 8.230 nan 0.000 0.403 136 W N 6.342 127.640 121.300 -0.003 0.000 2.345 136 W HA 0.660 5.320 4.660 -0.000 0.000 0.308 136 W C 0.033 176.552 176.519 -0.001 0.000 1.273 136 W CA 0.064 57.409 57.345 -0.001 0.000 1.243 136 W CB 0.905 30.370 29.460 0.009 0.000 1.260 136 W HN 0.650 nan 8.180 nan 0.000 0.509 137 G N 4.956 113.698 108.800 -0.098 0.000 2.349 137 G HA2 0.365 4.325 3.960 0.000 0.000 0.294 137 G HA3 0.365 4.325 3.960 0.000 0.000 0.294 137 G C -1.716 173.108 174.900 -0.125 0.000 1.380 137 G CA -1.249 43.705 45.100 -0.245 0.000 0.811 137 G HN 0.243 nan 8.290 nan 0.000 0.519 138 R N -0.002 120.433 120.500 -0.109 0.000 2.393 138 R HA 0.641 4.981 4.340 0.000 0.000 0.310 138 R C 1.290 177.610 176.300 0.034 0.000 0.968 138 R CA 0.007 56.085 56.100 -0.035 0.000 0.867 138 R CB 1.475 31.744 30.300 -0.051 0.000 1.124 138 R HN 0.749 nan 8.270 nan 0.000 0.450 139 A N 3.261 126.135 122.820 0.090 0.000 1.917 139 A HA -0.240 4.080 4.320 0.000 0.000 0.219 139 A C 1.538 179.194 177.584 0.120 0.000 1.182 139 A CA 1.813 53.986 52.037 0.226 0.000 0.633 139 A CB -0.190 18.949 19.000 0.232 0.000 0.819 139 A HN 0.764 nan 8.150 nan 0.000 0.448 140 E N -0.612 119.616 120.200 0.046 0.000 2.204 140 E HA -0.059 4.291 4.350 0.000 0.000 0.195 140 E C 1.823 178.414 176.600 -0.016 0.000 0.990 140 E CA 1.144 57.545 56.400 0.002 0.000 0.821 140 E CB -0.212 29.493 29.700 0.008 0.000 0.750 140 E HN 0.439 nan 8.360 nan 0.000 0.477 141 V N 0.224 120.136 119.914 -0.003 0.000 2.426 141 V HA -0.104 4.016 4.120 0.000 0.000 0.242 141 V C 2.072 178.179 176.094 0.021 0.000 1.036 141 V CA 0.906 63.201 62.300 -0.009 0.000 1.044 141 V CB -0.365 31.438 31.823 -0.032 0.000 0.688 141 V HN 0.202 nan 8.190 nan 0.000 0.462 142 L N 0.800 122.060 121.223 0.062 0.000 2.079 142 L HA -0.135 4.205 4.340 0.000 0.000 0.210 142 L C 2.544 179.509 176.870 0.158 0.000 1.081 142 L CA 1.616 56.543 54.840 0.144 0.000 0.752 142 L CB -0.733 41.404 42.059 0.131 0.000 0.896 142 L HN 0.360 nan 8.230 nan 0.000 0.433 143 A N -0.514 122.233 122.820 -0.122 0.000 2.216 143 A HA -0.119 4.201 4.320 0.000 0.000 0.214 143 A C 2.262 179.732 177.584 -0.191 0.000 1.160 143 A CA 0.958 52.671 52.037 -0.539 0.000 0.725 143 A CB -0.430 18.057 19.000 -0.854 0.000 0.784 143 A HN 0.311 nan 8.150 nan 0.000 0.472 144 R N -0.220 120.245 120.500 -0.059 0.000 2.362 144 R HA 0.158 4.498 4.340 0.000 0.000 0.227 144 R C -0.426 175.887 176.300 0.023 0.000 0.905 144 R CA 0.084 56.169 56.100 -0.024 0.000 1.067 144 R CB 0.311 30.596 30.300 -0.025 0.000 1.078 144 R HN 0.573 nan 8.270 nan 0.000 0.516 145 E N -0.970 119.279 120.200 0.081 0.000 2.214 145 E HA 0.278 4.628 4.350 0.000 0.000 0.274 145 E C 0.146 176.796 176.600 0.084 0.000 0.977 145 E CA -0.140 56.319 56.400 0.100 0.000 0.827 145 E CB 1.624 31.430 29.700 0.176 0.000 1.130 145 E HN 0.108 nan 8.360 nan 0.000 0.394 146 A N 2.708 125.550 122.820 0.035 0.000 2.019 146 A HA -0.103 4.217 4.320 0.000 0.000 0.219 146 A C 2.000 179.570 177.584 -0.023 0.000 1.164 146 A CA 1.662 53.705 52.037 0.009 0.000 0.644 146 A CB -0.763 18.234 19.000 -0.006 0.000 0.805 146 A HN 0.771 nan 8.150 nan 0.000 0.449 147 G N -2.130 106.629 108.800 -0.067 0.000 2.471 147 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 147 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 147 G C 1.359 176.042 174.900 -0.362 0.000 1.125 147 G CA 1.114 46.069 45.100 -0.242 0.000 0.775 147 G HN 0.709 nan 8.290 nan 0.000 0.548 148 H N -1.325 117.844 119.070 0.164 0.000 3.091 148 H HA 0.199 4.755 4.556 0.000 0.000 0.249 148 H C 0.948 176.505 175.328 0.381 0.000 0.985 148 H CA -0.469 55.800 56.048 0.369 0.000 1.177 148 H CB 0.677 30.775 29.762 0.560 0.000 1.456 148 H HN 0.193 nan 8.280 nan 0.000 0.467 149 R N 2.595 123.256 120.500 0.268 0.000 2.458 149 R HA -0.049 4.291 4.340 0.000 0.000 0.303 149 R C -0.146 176.236 176.300 0.138 0.000 1.013 149 R CA 0.416 56.595 56.100 0.133 0.000 1.026 149 R CB -0.053 30.267 30.300 0.034 0.000 0.948 149 R HN 0.334 nan 8.270 nan 0.000 0.417 150 E N 1.657 121.962 120.200 0.175 0.000 2.440 150 E HA -0.288 4.062 4.350 0.000 0.000 0.246 150 E C -0.120 176.553 176.600 0.121 0.000 1.165 150 E CA 0.609 57.098 56.400 0.149 0.000 0.726 150 E CB -1.111 28.635 29.700 0.076 0.000 1.271 150 E HN 0.750 nan 8.360 nan 0.000 0.397 151 A N -0.543 122.368 122.820 0.150 0.000 2.390 151 A HA 0.262 4.582 4.320 0.000 0.000 0.232 151 A C -0.029 177.402 177.584 -0.255 0.000 1.233 151 A CA 0.082 52.065 52.037 -0.089 0.000 0.907 151 A CB 0.392 19.261 19.000 -0.217 0.000 0.967 151 A HN 0.254 nan 8.150 nan 0.000 0.512 152 Y N -1.812 118.568 120.300 0.134 0.000 2.409 152 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 152 Y C 1.287 177.238 175.900 0.085 0.000 1.033 152 Y CA -0.231 57.935 58.100 0.111 0.000 1.094 152 Y CB 1.832 40.367 38.460 0.125 0.000 1.210 152 Y HN 0.050 nan 8.280 nan 0.000 0.456 153 A N 2.554 125.496 122.820 0.202 0.000 2.021 153 A HA 0.173 4.493 4.320 0.000 0.000 0.216 153 A C 0.719 178.371 177.584 0.113 0.000 1.163 153 A CA 0.808 52.917 52.037 0.120 0.000 0.676 153 A CB 0.123 19.168 19.000 0.076 0.000 0.818 153 A HN 0.546 nan 8.150 nan 0.000 0.453 154 R N -1.638 118.970 120.500 0.180 0.000 2.771 154 R HA 0.747 5.087 4.340 0.000 0.000 0.274 154 R C -1.203 175.200 176.300 0.171 0.000 0.987 154 R CA 0.041 56.231 56.100 0.150 0.000 0.908 154 R CB 1.563 31.985 30.300 0.203 0.000 1.213 154 R HN 0.261 nan 8.270 nan 0.000 0.468 155 A N 1.118 124.017 122.820 0.131 0.000 2.475 155 A HA 0.789 5.109 4.320 0.000 0.000 0.301 155 A C -1.199 176.450 177.584 0.109 0.000 1.059 155 A CA -0.626 51.442 52.037 0.052 0.000 0.710 155 A CB 1.957 20.960 19.000 0.006 0.000 1.288 155 A HN 0.301 nan 8.150 nan 0.000 0.408 156 V N 0.026 119.977 119.914 0.061 0.000 2.925 156 V HA 0.887 5.007 4.120 0.000 0.000 0.311 156 V C -0.085 176.028 176.094 0.032 0.000 1.104 156 V CA -0.069 62.284 62.300 0.089 0.000 0.954 156 V CB 1.944 33.835 31.823 0.114 0.000 1.022 156 V HN 1.749 nan 8.190 nan 0.000 0.427 157 A N 3.628 126.479 122.820 0.051 0.000 2.488 157 A HA 0.893 5.213 4.320 0.000 0.000 0.298 157 A C -0.917 176.701 177.584 0.056 0.000 1.044 157 A CA -0.700 51.361 52.037 0.039 0.000 0.693 157 A CB 1.829 20.850 19.000 0.034 0.000 1.272 157 A HN 0.801 nan 8.150 nan 0.000 0.402 158 R N 1.797 122.330 120.500 0.056 0.000 2.599 158 R HA 0.594 4.934 4.340 0.000 0.000 0.295 158 R C 0.290 176.620 176.300 0.050 0.000 0.963 158 R CA 0.249 56.387 56.100 0.062 0.000 0.883 158 R CB 1.489 31.837 30.300 0.080 0.000 1.171 158 R HN 2.256 nan 8.270 nan 0.000 0.450 159 A N 2.712 125.559 122.820 0.045 0.000 2.640 159 A HA -0.153 4.167 4.320 0.000 0.000 0.300 159 A C 0.160 177.762 177.584 0.029 0.000 1.499 159 A CA 1.058 53.116 52.037 0.035 0.000 0.759 159 A CB -1.746 17.274 19.000 0.033 0.000 1.048 159 A HN 0.473 nan 8.150 nan 0.000 0.450 160 V N -1.880 118.052 119.914 0.030 0.000 2.806 160 V HA 0.641 4.761 4.120 0.000 0.000 0.239 160 V C 1.154 177.262 176.094 0.023 0.000 1.113 160 V CA 1.634 63.950 62.300 0.027 0.000 1.137 160 V CB 0.290 32.131 31.823 0.030 0.000 0.865 160 V HN 2.097 nan 8.190 nan 0.000 0.482 161 A N -0.742 122.092 122.820 0.023 0.000 2.544 161 A HA 0.703 5.023 4.320 0.000 0.000 0.291 161 A C -3.229 174.364 177.584 0.016 0.000 1.055 161 A CA -1.024 51.024 52.037 0.018 0.000 0.651 161 A CB 0.496 19.508 19.000 0.020 0.000 1.296 161 A HN 0.052 nan 8.150 nan 0.000 0.431 162 P HA 0.268 nan 4.420 nan 0.000 0.269 162 P C 1.038 178.342 177.300 0.007 0.000 1.215 162 P CA -0.206 62.898 63.100 0.006 0.000 0.780 162 P CB 0.366 32.067 31.700 0.002 0.000 0.898 163 L N 1.028 122.252 121.223 0.003 0.000 2.089 163 L HA -0.298 4.043 4.340 0.000 0.000 0.213 163 L C 2.354 179.223 176.870 -0.001 0.000 1.079 163 L CA 1.828 56.669 54.840 0.003 0.000 0.758 163 L CB -0.837 41.220 42.059 -0.004 0.000 0.891 163 L HN 0.478 nan 8.230 nan 0.000 0.433 164 c N -1.228 117.369 118.600 -0.005 0.000 2.432 164 c HA -0.125 4.445 4.570 0.000 0.000 0.277 164 c C 2.798 176.884 174.090 -0.007 0.000 1.249 164 c CA 0.585 56.907 56.329 -0.010 0.000 1.725 164 c CB -0.522 41.984 42.510 -0.007 0.000 2.028 164 c HN 0.362 nan 8.230 nan 0.000 0.477 165 V N 0.566 120.483 119.914 0.004 0.000 2.270 165 V HA -0.203 3.917 4.120 0.000 0.000 0.245 165 V C 2.400 178.504 176.094 0.018 0.000 1.043 165 V CA 1.677 63.984 62.300 0.012 0.000 1.014 165 V CB -0.759 31.073 31.823 0.014 0.000 0.645 165 V HN 0.530 nan 8.190 nan 0.000 0.447 166 L N 0.009 121.244 121.223 0.021 0.000 2.043 166 L HA -0.245 4.095 4.340 0.000 0.000 0.212 166 L C 2.660 179.551 176.870 0.034 0.000 1.075 166 L CA 1.964 56.824 54.840 0.033 0.000 0.752 166 L CB -0.506 41.572 42.059 0.032 0.000 0.891 166 L HN 0.372 nan 8.230 nan 0.000 0.432 167 S N -0.780 114.928 115.700 0.014 0.000 2.368 167 S HA -0.260 4.210 4.470 0.000 0.000 0.225 167 S C 1.808 176.403 174.600 -0.009 0.000 1.030 167 S CA 1.596 59.797 58.200 0.002 0.000 0.999 167 S CB -0.181 63.006 63.200 -0.021 0.000 0.844 167 S HN 0.461 nan 8.310 nan 0.000 0.459 168 E N 0.822 121.010 120.200 -0.021 0.000 2.150 168 E HA -0.084 4.266 4.350 0.000 0.000 0.193 168 E C 1.795 178.406 176.600 0.018 0.000 0.985 168 E CA 0.730 57.114 56.400 -0.027 0.000 0.814 168 E CB -0.082 29.609 29.700 -0.014 0.000 0.752 168 E HN 0.457 nan 8.360 nan 0.000 0.466 169 L N 0.202 121.454 121.223 0.050 0.000 2.179 169 L HA -0.070 4.270 4.340 0.000 0.000 0.208 169 L C 2.363 179.349 176.870 0.193 0.000 1.096 169 L CA 0.513 55.414 54.840 0.101 0.000 0.779 169 L CB -0.186 41.940 42.059 0.111 0.000 0.922 169 L HN 0.223 nan 8.230 nan 0.000 0.443 170 L N -1.158 120.162 121.223 0.161 0.000 2.145 170 L HA -0.090 4.250 4.340 0.000 0.000 0.201 170 L C 2.393 179.389 176.870 0.210 0.000 1.075 170 L CA 0.296 55.273 54.840 0.227 0.000 0.773 170 L CB -0.243 41.891 42.059 0.125 0.000 0.936 170 L HN 0.133 nan 8.230 nan 0.000 0.451 171 L N 0.449 121.730 121.223 0.096 0.000 2.042 171 L HA -0.145 4.195 4.340 0.000 0.000 0.210 171 L C -0.425 176.478 176.870 0.056 0.000 1.076 171 L CA 2.203 57.082 54.840 0.065 0.000 0.749 171 L CB -1.920 40.147 42.059 0.013 0.000 0.893 171 L HN 0.132 nan 8.230 nan 0.000 0.432 172 P HA -0.136 nan 4.420 nan 0.000 0.225 172 P C 1.393 178.637 177.300 -0.093 0.000 1.148 172 P CA 1.183 64.226 63.100 -0.095 0.000 0.779 172 P CB -0.061 31.511 31.700 -0.213 0.000 0.780 173 F N -1.354 118.658 119.950 0.104 0.000 2.615 173 F HA 0.078 4.605 4.527 -0.000 0.000 0.297 173 F C 1.265 177.210 175.800 0.242 0.000 1.124 173 F CA 0.348 58.459 58.000 0.185 0.000 1.451 173 F CB -0.503 38.539 39.000 0.070 0.000 1.103 173 F HN -0.197 nan 8.300 nan 0.000 0.569 174 L N 1.510 122.913 121.223 0.300 0.000 2.292 174 L HA 0.209 4.549 4.340 0.000 0.000 0.284 174 L C 0.595 177.556 176.870 0.153 0.000 1.065 174 L CA -0.731 54.245 54.840 0.227 0.000 0.806 174 L CB 0.708 42.859 42.059 0.153 0.000 1.175 174 L HN 0.156 nan 8.230 nan 0.000 0.431 175 E N 2.710 122.990 120.200 0.133 0.000 2.398 175 E HA 0.153 4.503 4.350 0.000 0.000 0.263 175 E C -0.571 176.063 176.600 0.056 0.000 1.046 175 E CA -0.813 55.633 56.400 0.077 0.000 0.908 175 E CB 1.059 30.792 29.700 0.054 0.000 0.963 175 E HN 0.227 nan 8.360 nan 0.000 0.431 176 V N 2.993 122.930 119.914 0.039 0.000 2.617 176 V HA 0.176 4.296 4.120 0.000 0.000 0.304 176 V C 1.522 177.628 176.094 0.020 0.000 1.040 176 V CA 1.740 64.056 62.300 0.027 0.000 1.149 176 V CB 0.107 31.941 31.823 0.019 0.000 0.914 176 V HN 1.054 nan 8.190 nan 0.000 0.487 177 G N 3.484 112.293 108.800 0.014 0.000 2.217 177 G HA2 -0.153 3.807 3.960 0.000 0.000 0.246 177 G HA3 -0.153 3.807 3.960 0.000 0.000 0.246 177 G C 0.575 175.476 174.900 0.001 0.000 0.990 177 G CA 0.078 45.180 45.100 0.004 0.000 0.627 177 G HN 1.335 nan 8.290 nan 0.000 0.522 178 G N -0.257 108.553 108.800 0.018 0.000 2.588 178 G HA2 0.790 4.750 3.960 0.000 0.000 0.278 178 G HA3 0.790 4.750 3.960 0.000 0.000 0.278 178 G C 0.026 174.929 174.900 0.005 0.000 1.307 178 G CA 0.523 45.636 45.100 0.021 0.000 1.016 178 G HN 1.719 nan 8.290 nan 0.000 0.503 179 A N -1.639 121.178 122.820 -0.004 0.000 2.574 179 A HA 0.835 5.155 4.320 0.000 0.000 0.297 179 A C -0.384 177.206 177.584 0.009 0.000 1.062 179 A CA 0.039 52.066 52.037 -0.017 0.000 0.686 179 A CB 1.432 20.387 19.000 -0.074 0.000 1.285 179 A HN 1.982 nan 8.150 nan 0.000 0.403 180 A N 0.553 123.392 122.820 0.031 0.000 2.355 180 A HA 0.755 5.075 4.320 0.000 0.000 0.324 180 A C -0.898 176.729 177.584 0.072 0.000 1.117 180 A CA -0.527 51.550 52.037 0.066 0.000 0.785 180 A CB 1.309 20.353 19.000 0.073 0.000 1.254 180 A HN 1.434 nan 8.150 nan 0.000 0.453 181 V N 1.565 121.553 119.914 0.123 0.000 2.378 181 V HA 0.599 4.719 4.120 0.000 0.000 0.288 181 V C 0.447 176.611 176.094 0.116 0.000 1.016 181 V CA -0.399 61.981 62.300 0.135 0.000 0.840 181 V CB 1.143 33.101 31.823 0.224 0.000 0.994 181 V HN 1.141 nan 8.190 nan 0.000 0.431 182 A N 6.974 129.847 122.820 0.089 0.000 2.269 182 A HA 0.735 5.055 4.320 0.000 0.000 0.302 182 A C -0.002 177.633 177.584 0.086 0.000 1.266 182 A CA -0.439 51.644 52.037 0.077 0.000 0.894 182 A CB 0.152 19.186 19.000 0.057 0.000 1.147 182 A HN 0.843 nan 8.150 nan 0.000 0.537 183 M N 3.683 123.335 119.600 0.087 0.000 2.120 183 M HA 0.297 4.777 4.480 0.000 0.000 0.354 183 M C -0.099 176.251 176.300 0.082 0.000 1.287 183 M CA 0.082 55.436 55.300 0.091 0.000 1.103 183 M CB 0.697 33.351 32.600 0.089 0.000 1.623 183 M HN 0.454 nan 8.290 nan 0.000 0.471 184 K N 1.593 122.052 120.400 0.098 0.000 2.352 184 K HA 0.717 5.037 4.320 0.000 0.000 0.240 184 K C 0.156 176.829 176.600 0.121 0.000 1.017 184 K CA -0.539 55.806 56.287 0.097 0.000 0.851 184 K CB 2.000 34.554 32.500 0.089 0.000 1.261 184 K HN 0.774 nan 8.250 nan 0.000 0.451 185 G N 0.544 109.408 108.800 0.107 0.000 2.630 185 G HA2 0.215 4.175 3.960 0.000 0.000 0.223 185 G HA3 0.215 4.175 3.960 0.000 0.000 0.223 185 G C -1.794 173.220 174.900 0.190 0.000 1.434 185 G CA -0.640 44.522 45.100 0.104 0.000 1.057 185 G HN 0.251 nan 8.290 nan 0.000 0.570 186 P HA 0.031 nan 4.420 nan 0.000 0.220 186 P C 0.479 177.898 177.300 0.199 0.000 1.148 186 P CA 0.831 64.031 63.100 0.166 0.000 0.803 186 P CB 0.237 31.982 31.700 0.074 0.000 0.782 187 R N -0.202 120.348 120.500 0.083 0.000 2.310 187 R HA 0.296 4.636 4.340 0.000 0.000 0.324 187 R C 0.441 176.687 176.300 -0.091 0.000 0.955 187 R CA -0.281 55.816 56.100 -0.006 0.000 0.830 187 R CB 1.382 31.682 30.300 -0.001 0.000 1.154 187 R HN -0.086 nan 8.270 nan 0.000 0.458 188 V N -1.375 118.404 119.914 -0.225 0.000 3.451 188 V HA 0.166 4.286 4.120 0.000 0.000 0.288 188 V C 1.238 177.241 176.094 -0.151 0.000 1.502 188 V CA -0.113 62.053 62.300 -0.222 0.000 1.026 188 V CB 0.614 32.213 31.823 -0.374 0.000 0.840 188 V HN 0.454 nan 8.190 nan 0.000 0.437 189 E N 2.062 122.187 120.200 -0.125 0.000 2.049 189 E HA -0.241 4.109 4.350 0.000 0.000 0.198 189 E C 2.014 178.583 176.600 -0.052 0.000 1.007 189 E CA 2.325 58.679 56.400 -0.078 0.000 0.809 189 E CB -0.118 29.551 29.700 -0.052 0.000 0.749 189 E HN 0.785 nan 8.360 nan 0.000 0.450 190 E N 0.873 121.048 120.200 -0.042 0.000 2.106 190 E HA -0.121 4.229 4.350 0.000 0.000 0.192 190 E C 2.011 178.594 176.600 -0.028 0.000 0.984 190 E CA 0.901 57.284 56.400 -0.028 0.000 0.806 190 E CB -0.143 29.545 29.700 -0.021 0.000 0.750 190 E HN 0.366 nan 8.360 nan 0.000 0.458 191 E N 0.095 120.275 120.200 -0.034 0.000 2.150 191 E HA -0.106 4.244 4.350 0.000 0.000 0.193 191 E C 1.970 178.552 176.600 -0.030 0.000 0.985 191 E CA 0.612 56.995 56.400 -0.029 0.000 0.814 191 E CB -0.029 29.654 29.700 -0.029 0.000 0.752 191 E HN 0.248 nan 8.360 nan 0.000 0.466 192 L N 0.379 121.577 121.223 -0.041 0.000 2.131 192 L HA -0.060 4.280 4.340 0.000 0.000 0.206 192 L C 2.580 179.433 176.870 -0.027 0.000 1.087 192 L CA 0.616 55.434 54.840 -0.036 0.000 0.767 192 L CB -0.381 41.649 42.059 -0.049 0.000 0.917 192 L HN 0.104 nan 8.230 nan 0.000 0.441 193 A N 1.019 123.823 122.820 -0.026 0.000 1.903 193 A HA -0.174 4.146 4.320 0.000 0.000 0.219 193 A C -0.295 177.280 177.584 -0.015 0.000 1.191 193 A CA 2.175 54.200 52.037 -0.019 0.000 0.638 193 A CB -1.909 17.080 19.000 -0.017 0.000 0.823 193 A HN 0.372 nan 8.150 nan 0.000 0.451 194 P HA 0.181 nan 4.420 nan 0.000 0.261 194 P C 0.934 178.224 177.300 -0.015 0.000 1.352 194 P CA -0.104 62.989 63.100 -0.012 0.000 0.891 194 P CB 0.308 32.002 31.700 -0.009 0.000 1.383 195 L N 1.519 122.732 121.223 -0.018 0.000 2.044 195 L HA 0.121 4.461 4.340 0.000 0.000 0.205 195 L C -0.815 176.041 176.870 -0.024 0.000 1.075 195 L CA 2.109 56.936 54.840 -0.021 0.000 0.747 195 L CB -1.918 40.129 42.059 -0.020 0.000 0.903 195 L HN -0.041 nan 8.230 nan 0.000 0.435 196 P HA -0.092 nan 4.420 nan 0.000 0.216 196 P C -1.410 175.875 177.300 -0.025 0.000 1.150 196 P CA 1.671 64.759 63.100 -0.020 0.000 0.837 196 P CB -1.054 30.637 31.700 -0.014 0.000 0.786 197 P HA -0.134 nan 4.420 nan 0.000 0.217 197 P C 1.482 178.757 177.300 -0.041 0.000 1.150 197 P CA 1.819 64.904 63.100 -0.024 0.000 0.832 197 P CB -0.614 31.076 31.700 -0.017 0.000 0.787 198 A N -0.473 122.317 122.820 -0.050 0.000 1.902 198 A HA -0.154 4.166 4.320 0.000 0.000 0.217 198 A C 2.208 179.726 177.584 -0.109 0.000 1.181 198 A CA 1.360 53.345 52.037 -0.085 0.000 0.623 198 A CB -1.635 17.320 19.000 -0.075 0.000 0.818 198 A HN 0.102 nan 8.150 nan 0.000 0.443 199 L N -0.787 120.393 121.223 -0.073 0.000 2.046 199 L HA -0.226 4.114 4.340 0.000 0.000 0.208 199 L C 2.648 179.479 176.870 -0.064 0.000 1.077 199 L CA 1.946 56.746 54.840 -0.066 0.000 0.747 199 L CB -0.604 41.432 42.059 -0.038 0.000 0.896 199 L HN 0.634 nan 8.230 nan 0.000 0.432 200 E N 0.627 120.798 120.200 -0.049 0.000 2.153 200 E HA -0.233 4.117 4.350 0.000 0.000 0.194 200 E C 2.298 178.872 176.600 -0.043 0.000 0.988 200 E CA 1.039 57.418 56.400 -0.035 0.000 0.811 200 E CB 0.090 29.777 29.700 -0.021 0.000 0.746 200 E HN 0.343 nan 8.360 nan 0.000 0.466 201 R N -0.202 120.253 120.500 -0.074 0.000 2.120 201 R HA -0.058 4.282 4.340 0.000 0.000 0.234 201 R C 2.072 178.293 176.300 -0.132 0.000 1.123 201 R CA 1.163 57.209 56.100 -0.089 0.000 0.975 201 R CB -0.098 30.110 30.300 -0.155 0.000 0.866 201 R HN 0.270 nan 8.270 nan 0.000 0.446 202 L N -0.941 120.175 121.223 -0.177 0.000 2.592 202 L HA 0.245 4.585 4.340 0.000 0.000 0.227 202 L C 1.024 177.867 176.870 -0.046 0.000 1.127 202 L CA 0.289 55.033 54.840 -0.160 0.000 0.884 202 L CB 0.518 42.461 42.059 -0.194 0.000 1.065 202 L HN 0.432 nan 8.230 nan 0.000 0.457 203 G N -0.066 108.718 108.800 -0.028 0.000 2.141 203 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 203 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 203 G C 0.392 175.288 174.900 -0.006 0.000 0.982 203 G CA -0.143 44.954 45.100 -0.004 0.000 0.662 203 G HN 0.514 nan 8.290 nan 0.000 0.527 204 G N -1.074 107.715 108.800 -0.018 0.000 2.552 204 G HA2 0.784 4.744 3.960 0.000 0.000 0.324 204 G HA3 0.784 4.744 3.960 0.000 0.000 0.324 204 G C -0.364 174.528 174.900 -0.013 0.000 1.217 204 G CA -0.925 44.168 45.100 -0.011 0.000 0.989 204 G HN 0.430 nan 8.290 nan 0.000 0.490 205 R N -0.995 119.501 120.500 -0.008 0.000 2.725 205 R HA 0.340 4.680 4.340 0.000 0.000 0.277 205 R C -1.400 174.897 176.300 -0.006 0.000 0.987 205 R CA -0.941 55.154 56.100 -0.008 0.000 0.901 205 R CB 2.361 32.658 30.300 -0.006 0.000 1.207 205 R HN 0.401 nan 8.270 nan 0.000 0.463 206 L N 1.986 123.205 121.223 -0.006 0.000 2.410 206 L HA 0.306 4.646 4.340 0.000 0.000 0.273 206 L C 0.407 177.276 176.870 -0.001 0.000 1.144 206 L CA 0.804 55.642 54.840 -0.002 0.000 0.863 206 L CB 0.919 42.976 42.059 -0.004 0.000 1.140 206 L HN 0.787 nan 8.230 nan 0.000 0.463 207 G N 4.119 112.920 108.800 0.002 0.000 2.714 207 G HA2 0.278 4.238 3.960 0.000 0.000 0.197 207 G HA3 0.278 4.238 3.960 0.000 0.000 0.197 207 G C -0.581 174.324 174.900 0.008 0.000 1.449 207 G CA -0.228 44.873 45.100 0.000 0.000 1.065 207 G HN 0.799 nan 8.290 nan 0.000 0.575 208 E N -1.417 118.788 120.200 0.010 0.000 2.390 208 E HA 0.366 4.716 4.350 0.000 0.000 0.261 208 E C -1.110 175.512 176.600 0.035 0.000 1.076 208 E CA -0.576 55.836 56.400 0.020 0.000 0.905 208 E CB 1.468 31.179 29.700 0.018 0.000 0.984 208 E HN 0.048 nan 8.360 nan 0.000 0.427 209 V N 3.473 123.415 119.914 0.048 0.000 2.326 209 V HA 0.153 4.273 4.120 0.000 0.000 0.281 209 V C -0.639 175.515 176.094 0.099 0.000 1.015 209 V CA -0.817 61.530 62.300 0.079 0.000 0.823 209 V CB 0.925 32.793 31.823 0.076 0.000 1.009 209 V HN 0.584 nan 8.190 nan 0.000 0.436 210 L N 5.827 127.106 121.223 0.093 0.000 2.260 210 L HA 0.768 5.108 4.340 0.000 0.000 0.289 210 L C 0.549 177.442 176.870 0.039 0.000 1.057 210 L CA 0.105 54.984 54.840 0.064 0.000 0.811 210 L CB 0.874 42.963 42.059 0.050 0.000 1.184 210 L HN 0.681 nan 8.230 nan 0.000 0.429 211 A N 6.102 128.919 122.820 -0.005 0.000 2.331 211 A HA 0.705 5.025 4.320 0.000 0.000 0.283 211 A C -0.804 176.694 177.584 -0.143 0.000 1.142 211 A CA -0.350 51.571 52.037 -0.193 0.000 0.812 211 A CB 0.308 19.226 19.000 -0.137 0.000 1.074 211 A HN 0.909 nan 8.150 nan 0.000 0.497 212 L N -0.722 120.385 121.223 -0.193 0.000 2.568 212 L HA 0.642 4.982 4.340 0.000 0.000 0.257 212 L C -0.815 175.988 176.870 -0.111 0.000 1.024 212 L CA -0.660 54.116 54.840 -0.106 0.000 0.854 212 L CB 1.499 43.524 42.059 -0.056 0.000 1.460 212 L HN 0.620 nan 8.230 nan 0.000 0.409 213 Q N 1.324 121.081 119.800 -0.071 0.000 2.316 213 Q HA 0.613 4.953 4.340 0.000 0.000 0.264 213 Q C -1.107 174.863 176.000 -0.050 0.000 0.987 213 Q CA -0.848 54.918 55.803 -0.061 0.000 0.852 213 Q CB 2.441 31.150 28.738 -0.049 0.000 1.287 213 Q HN 0.626 nan 8.270 nan 0.000 0.448 214 L N 4.315 125.507 121.223 -0.051 0.000 2.490 214 L HA -0.020 4.320 4.340 0.000 0.000 0.274 214 L C -1.463 175.377 176.870 -0.050 0.000 1.201 214 L CA -1.051 53.760 54.840 -0.049 0.000 0.869 214 L CB 0.173 42.197 42.059 -0.059 0.000 1.123 214 L HN 0.439 nan 8.230 nan 0.000 0.484 215 P HA -0.224 nan 4.420 nan 0.000 0.214 215 P C 1.520 178.787 177.300 -0.054 0.000 1.172 215 P CA 1.671 64.743 63.100 -0.047 0.000 0.925 215 P CB 0.239 31.910 31.700 -0.048 0.000 0.793 216 L N -1.699 119.483 121.223 -0.068 0.000 2.202 216 L HA 0.012 4.352 4.340 0.000 0.000 0.205 216 L C 2.337 179.166 176.870 -0.069 0.000 1.083 216 L CA 1.624 56.420 54.840 -0.074 0.000 0.790 216 L CB -0.821 41.182 42.059 -0.093 0.000 0.942 216 L HN 0.062 nan 8.230 nan 0.000 0.452 217 S N -0.969 114.688 115.700 -0.072 0.000 2.517 217 S HA 0.181 4.651 4.470 0.000 0.000 0.214 217 S C 1.614 176.181 174.600 -0.056 0.000 0.991 217 S CA 0.423 58.582 58.200 -0.069 0.000 0.906 217 S CB 0.630 63.780 63.200 -0.082 0.000 0.789 217 S HN 0.473 nan 8.310 nan 0.000 0.513 218 G N 1.018 109.786 108.800 -0.053 0.000 2.168 218 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 218 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 218 G C -0.218 174.655 174.900 -0.045 0.000 0.977 218 G CA 0.404 45.477 45.100 -0.045 0.000 0.659 218 G HN 0.641 nan 8.290 nan 0.000 0.533 219 E N 0.542 120.712 120.200 -0.050 0.000 2.392 219 E HA 0.510 4.860 4.350 0.000 0.000 0.264 219 E C 0.899 177.471 176.600 -0.048 0.000 1.024 219 E CA 0.229 56.602 56.400 -0.044 0.000 0.903 219 E CB 0.725 30.397 29.700 -0.046 0.000 0.963 219 E HN 0.707 nan 8.360 nan 0.000 0.432 220 A N 3.965 126.759 122.820 -0.042 0.000 2.440 220 A HA 0.290 4.610 4.320 0.000 0.000 0.251 220 A C -0.104 177.438 177.584 -0.071 0.000 1.089 220 A CA -0.141 51.854 52.037 -0.069 0.000 0.779 220 A CB 0.381 19.358 19.000 -0.038 0.000 1.022 220 A HN 0.413 nan 8.150 nan 0.000 0.492 221 R N 0.519 120.926 120.500 -0.154 0.000 2.836 221 R HA 0.573 4.913 4.340 0.000 0.000 0.269 221 R C -1.562 174.557 176.300 -0.301 0.000 1.010 221 R CA -0.683 55.355 56.100 -0.103 0.000 0.930 221 R CB 1.686 31.959 30.300 -0.046 0.000 1.218 221 R HN 0.918 nan 8.270 nan 0.000 0.473 222 H N 0.136 119.219 119.070 0.022 0.000 2.759 222 H HA 0.456 5.012 4.556 -0.000 0.000 0.354 222 H C -0.685 174.665 175.328 0.038 0.000 1.074 222 H CA -0.510 55.554 56.048 0.027 0.000 1.226 222 H CB 1.865 31.640 29.762 0.021 0.000 1.648 222 H HN 0.137 nan 8.280 nan 0.000 0.529 223 L N 3.391 124.700 121.223 0.144 0.000 2.265 223 L HA 0.448 4.788 4.340 0.000 0.000 0.289 223 L C -0.577 176.362 176.870 0.115 0.000 1.033 223 L CA -0.993 53.921 54.840 0.123 0.000 0.814 223 L CB 1.181 43.307 42.059 0.112 0.000 1.203 223 L HN 0.322 nan 8.230 nan 0.000 0.423 224 V N 4.768 124.741 119.914 0.098 0.000 2.328 224 V HA 0.259 4.379 4.120 0.000 0.000 0.278 224 V C 0.253 176.382 176.094 0.058 0.000 1.021 224 V CA -0.591 61.751 62.300 0.069 0.000 0.838 224 V CB 1.789 33.641 31.823 0.049 0.000 0.999 224 V HN 0.417 nan 8.190 nan 0.000 0.447 225 V N 7.095 127.036 119.914 0.045 0.000 2.432 225 V HA 0.409 4.529 4.120 0.000 0.000 0.275 225 V C -0.003 176.102 176.094 0.019 0.000 1.043 225 V CA -0.366 61.951 62.300 0.029 0.000 0.925 225 V CB 1.344 33.173 31.823 0.011 0.000 0.985 225 V HN 0.625 nan 8.190 nan 0.000 0.466 226 L N 5.038 126.272 121.223 0.019 0.000 2.305 226 L HA 0.570 4.910 4.340 0.000 0.000 0.284 226 L C 0.041 176.916 176.870 0.008 0.000 1.013 226 L CA -0.557 54.291 54.840 0.014 0.000 0.819 226 L CB 1.451 43.523 42.059 0.021 0.000 1.227 226 L HN 0.532 nan 8.230 nan 0.000 0.417 227 E N 2.488 122.688 120.200 0.001 0.000 2.249 227 E HA 0.217 4.567 4.350 0.000 0.000 0.280 227 E C -0.683 175.921 176.600 0.006 0.000 1.016 227 E CA -0.855 55.544 56.400 -0.002 0.000 0.830 227 E CB 2.317 32.012 29.700 -0.008 0.000 1.081 227 E HN 0.186 nan 8.360 nan 0.000 0.395 228 K N 1.500 121.907 120.400 0.012 0.000 2.267 228 K HA 0.162 4.482 4.320 0.000 0.000 0.282 228 K C 0.447 177.054 176.600 0.013 0.000 1.078 228 K CA 0.116 56.414 56.287 0.019 0.000 0.903 228 K CB 0.526 33.048 32.500 0.037 0.000 1.111 228 K HN 0.256 nan 8.250 nan 0.000 0.475 229 T N 1.456 116.015 114.554 0.009 0.000 2.983 229 T HA 0.340 4.690 4.350 0.000 0.000 0.250 229 T C -0.227 174.478 174.700 0.009 0.000 1.037 229 T CA 0.695 62.799 62.100 0.006 0.000 1.142 229 T CB 0.259 69.128 68.868 0.002 0.000 0.876 229 T HN 0.639 nan 8.240 nan 0.000 0.455 230 A N 1.069 123.896 122.820 0.012 0.000 2.606 230 A HA 0.706 5.026 4.320 0.000 0.000 0.293 230 A C -3.052 174.544 177.584 0.019 0.000 1.082 230 A CA -1.686 50.360 52.037 0.014 0.000 0.685 230 A CB 0.761 19.768 19.000 0.012 0.000 1.284 230 A HN -0.030 nan 8.150 nan 0.000 0.408 231 P HA 0.259 nan 4.420 nan 0.000 0.269 231 P C -0.233 177.087 177.300 0.033 0.000 1.209 231 P CA 0.346 63.462 63.100 0.026 0.000 0.776 231 P CB 0.384 32.098 31.700 0.022 0.000 0.876 232 T N 4.752 119.329 114.554 0.039 0.000 2.814 232 T HA 0.239 4.589 4.350 0.000 0.000 0.297 232 T C -2.044 172.705 174.700 0.083 0.000 0.956 232 T CA -0.838 61.299 62.100 0.062 0.000 1.123 232 T CB -0.370 68.531 68.868 0.055 0.000 0.902 232 T HN 0.299 nan 8.240 nan 0.000 0.528 233 P HA 0.130 nan 4.420 nan 0.000 0.268 233 P C -1.782 175.549 177.300 0.052 0.000 1.208 233 P CA -1.321 61.839 63.100 0.099 0.000 0.777 233 P CB 0.081 31.871 31.700 0.151 0.000 0.875 234 P HA -0.132 nan 4.420 nan 0.000 0.225 234 P C 1.032 178.256 177.300 -0.128 0.000 1.148 234 P CA 1.210 64.280 63.100 -0.050 0.000 0.779 234 P CB -0.349 31.321 31.700 -0.049 0.000 0.780 235 A N -1.823 120.850 122.820 -0.245 0.000 1.972 235 A HA -0.135 4.186 4.320 0.000 0.000 0.219 235 A C 0.595 177.796 177.584 -0.638 0.000 1.169 235 A CA 1.150 52.884 52.037 -0.506 0.000 0.635 235 A CB -1.185 17.359 19.000 -0.760 0.000 0.810 235 A HN 0.155 nan 8.150 nan 0.000 0.446 236 Y N -0.427 119.856 120.300 -0.028 0.000 2.420 236 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 236 Y C -2.188 173.674 175.900 -0.064 0.000 1.094 236 Y CA -3.171 54.907 58.100 -0.038 0.000 1.126 236 Y CB 0.837 39.279 38.460 -0.031 0.000 1.217 236 Y HN 0.043 nan 8.280 nan 0.000 0.462 237 P HA 0.327 nan 4.420 nan 0.000 0.278 237 P C -0.630 176.702 177.300 0.052 0.000 1.258 237 P CA -0.631 62.545 63.100 0.128 0.000 0.811 237 P CB 1.311 33.034 31.700 0.038 0.000 1.063 238 R N -0.029 120.523 120.500 0.085 0.000 2.652 238 R HA 0.309 4.649 4.340 0.000 0.000 0.272 238 R C 1.020 177.330 176.300 0.018 0.000 1.162 238 R CA -0.607 55.508 56.100 0.025 0.000 1.199 238 R CB 0.212 30.546 30.300 0.057 0.000 1.166 238 R HN 0.425 nan 8.270 nan 0.000 0.597 239 R N 1.019 121.525 120.500 0.009 0.000 2.811 239 R HA 0.026 4.366 4.340 0.000 0.000 0.265 239 R C -2.108 174.199 176.300 0.012 0.000 1.026 239 R CA -1.178 54.925 56.100 0.004 0.000 1.142 239 R CB -0.288 30.014 30.300 0.004 0.000 1.027 239 R HN 0.339 nan 8.270 nan 0.000 0.465 240 P HA -0.114 nan 4.420 nan 0.000 0.261 240 P C 0.578 177.882 177.300 0.008 0.000 1.173 240 P CA 1.348 64.450 63.100 0.003 0.000 0.760 240 P CB 0.433 32.128 31.700 -0.009 0.000 0.783 241 G N 1.604 110.410 108.800 0.009 0.000 2.304 241 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 241 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 241 G C 1.073 175.972 174.900 -0.001 0.000 1.014 241 G CA 0.316 45.417 45.100 0.001 0.000 0.619 241 G HN 0.405 nan 8.290 nan 0.000 0.525 242 V N 1.981 121.909 119.914 0.024 0.000 2.358 242 V HA -0.078 4.042 4.120 0.000 0.000 0.246 242 V C 0.718 176.847 176.094 0.059 0.000 1.047 242 V CA 2.675 65.008 62.300 0.055 0.000 1.035 242 V CB -1.055 30.819 31.823 0.085 0.000 0.658 242 V HN 0.378 nan 8.190 nan 0.000 0.452 243 P HA -0.175 nan 4.420 nan 0.000 0.215 243 P C 1.655 178.971 177.300 0.027 0.000 1.153 243 P CA 1.466 64.601 63.100 0.058 0.000 0.853 243 P CB 0.114 31.846 31.700 0.055 0.000 0.788 244 E N -0.859 119.343 120.200 0.004 0.000 2.106 244 E HA -0.182 4.168 4.350 0.000 0.000 0.192 244 E C 2.135 178.699 176.600 -0.060 0.000 0.984 244 E CA 1.113 57.503 56.400 -0.017 0.000 0.806 244 E CB -0.205 29.485 29.700 -0.016 0.000 0.750 244 E HN -0.118 nan 8.360 nan 0.000 0.458 245 R N -0.774 119.657 120.500 -0.115 0.000 2.093 245 R HA 0.067 4.407 4.340 0.000 0.000 0.224 245 R C 0.262 176.285 176.300 -0.462 0.000 1.101 245 R CA 1.020 56.944 56.100 -0.294 0.000 0.979 245 R CB 0.351 30.425 30.300 -0.376 0.000 0.877 245 R HN 0.177 nan 8.270 nan 0.000 0.441 246 H N -0.343 118.739 119.070 0.020 0.000 2.423 246 H HA 0.335 4.891 4.556 -0.000 0.000 0.237 246 H C -2.363 172.982 175.328 0.027 0.000 1.391 246 H CA -2.671 53.390 56.048 0.022 0.000 1.453 246 H CB 0.743 30.520 29.762 0.024 0.000 1.484 246 H HN 0.040 nan 8.280 nan 0.000 0.505 247 P HA 0.006 nan 4.420 nan 0.000 0.268 247 P C 1.330 178.667 177.300 0.061 0.000 1.208 247 P CA -0.213 62.923 63.100 0.059 0.000 0.777 247 P CB 1.392 33.109 31.700 0.030 0.000 0.875 248 L N 0.398 121.641 121.223 0.034 0.000 2.465 248 L HA -0.028 4.312 4.340 0.000 0.000 0.224 248 L C 0.903 177.776 176.870 0.005 0.000 1.145 248 L CA 0.798 55.646 54.840 0.014 0.000 0.834 248 L CB -0.511 41.521 42.059 -0.046 0.000 0.944 248 L HN 0.576 nan 8.230 nan 0.000 0.451 249 c N 0.000 118.604 118.600 0.006 0.000 2.653 249 c HA 0.000 4.570 4.570 0.000 0.000 0.325 249 c CA 0.000 56.331 56.329 0.004 0.000 1.963 249 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568