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 1bzo_1_A DATA FIRST_RESID 2 DATA SEQUENCE QDLTVKMLQT GKPVGTIELS QNKYGVVFIP ELADLTPGMH GFHIHQNGSc DATA SEQUENCE AVLGGAAGGH YDPEHTKHGF PWTDDNHKGD LPALFVSANG LATNPVLAPR DATA SEQUENCE LTXXXLKELK GHAIMIHAGG DNHSXXXXDM PKALGGGGAR VAcGVIQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.983 176.000 -0.029 0.000 1.003 2 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 2 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 3 D N 0.552 120.937 120.400 -0.026 0.000 2.934 3 D HA 0.518 5.158 4.640 -0.000 0.000 0.230 3 D C -0.990 175.294 176.300 -0.027 0.000 1.204 3 D CA -0.225 53.756 54.000 -0.033 0.000 0.873 3 D CB 1.969 42.755 40.800 -0.024 0.000 1.645 3 D HN 0.112 nan 8.370 nan 0.000 0.502 4 L N 0.684 121.888 121.223 -0.033 0.000 2.341 4 L HA 0.638 4.978 4.340 -0.000 0.000 0.267 4 L C 0.295 177.161 176.870 -0.005 0.000 1.009 4 L CA -0.927 53.903 54.840 -0.018 0.000 0.819 4 L CB 2.138 44.185 42.059 -0.019 0.000 1.323 4 L HN 0.348 nan 8.230 nan 0.000 0.425 5 T N -0.763 113.794 114.554 0.005 0.000 2.767 5 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 5 T C -0.437 174.277 174.700 0.023 0.000 0.973 5 T CA -0.714 61.396 62.100 0.017 0.000 0.996 5 T CB 1.415 70.291 68.868 0.013 0.000 0.927 5 T HN 0.199 nan 8.240 nan 0.000 0.456 6 V N 4.395 124.334 119.914 0.042 0.000 2.409 6 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 6 V C 0.259 176.381 176.094 0.045 0.000 1.020 6 V CA -1.162 61.167 62.300 0.050 0.000 0.848 6 V CB 1.231 33.102 31.823 0.081 0.000 0.990 6 V HN 1.010 nan 8.190 nan 0.000 0.430 7 K N 5.625 126.042 120.400 0.029 0.000 2.234 7 K HA 0.695 5.015 4.320 -0.000 0.000 0.282 7 K C -0.541 176.069 176.600 0.018 0.000 1.039 7 K CA -0.554 55.745 56.287 0.019 0.000 0.928 7 K CB 1.076 33.581 32.500 0.009 0.000 1.039 7 K HN 0.394 nan 8.250 nan 0.000 0.470 8 M N 3.258 122.866 119.600 0.012 0.000 2.753 8 M HA 0.343 4.823 4.480 -0.000 0.000 0.299 8 M C 0.485 176.775 176.300 -0.016 0.000 1.219 8 M CA -0.737 54.565 55.300 0.002 0.000 0.900 8 M CB 1.041 33.644 32.600 0.005 0.000 1.628 8 M HN 0.781 nan 8.290 nan 0.000 0.502 9 L N -0.684 120.504 121.223 -0.059 0.000 3.066 9 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 9 L C 1.671 178.516 176.870 -0.041 0.000 1.101 9 L CA 0.230 55.038 54.840 -0.053 0.000 1.022 9 L CB 0.181 42.200 42.059 -0.067 0.000 1.600 9 L HN 0.588 nan 8.230 nan 0.000 0.559 10 Q N 0.127 119.903 119.800 -0.039 0.000 2.089 10 Q HA -0.079 4.261 4.340 -0.000 0.000 0.195 10 Q C 2.193 178.177 176.000 -0.026 0.000 0.963 10 Q CA 2.172 57.957 55.803 -0.030 0.000 0.834 10 Q CB -0.155 28.566 28.738 -0.027 0.000 0.906 10 Q HN 0.478 nan 8.270 nan 0.000 0.452 11 T N -3.980 110.557 114.554 -0.029 0.000 3.054 11 T HA 0.240 4.590 4.350 -0.000 0.000 0.259 11 T C 1.576 176.262 174.700 -0.023 0.000 1.092 11 T CA 0.589 62.674 62.100 -0.025 0.000 1.121 11 T CB 0.161 69.013 68.868 -0.026 0.000 0.912 11 T HN 0.422 nan 8.240 nan 0.000 0.489 12 G N 1.285 110.069 108.800 -0.026 0.000 2.179 12 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 12 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 12 G C -0.041 174.846 174.900 -0.022 0.000 0.977 12 G CA 0.352 45.438 45.100 -0.023 0.000 0.641 12 G HN 0.703 nan 8.290 nan 0.000 0.533 13 K N 1.061 121.446 120.400 -0.024 0.000 2.098 13 K HA 0.576 4.896 4.320 -0.000 0.000 0.258 13 K C -2.386 174.199 176.600 -0.025 0.000 0.973 13 K CA -2.137 54.137 56.287 -0.022 0.000 0.898 13 K CB 1.352 33.839 32.500 -0.022 0.000 1.057 13 K HN -0.017 nan 8.250 nan 0.000 0.447 14 P HA -0.071 nan 4.420 nan 0.000 0.268 14 P C 0.226 177.510 177.300 -0.027 0.000 1.205 14 P CA -0.168 62.919 63.100 -0.021 0.000 0.771 14 P CB 0.582 32.273 31.700 -0.015 0.000 0.858 15 V N -0.846 119.050 119.914 -0.031 0.000 3.477 15 V HA 0.609 4.729 4.120 -0.000 0.000 0.297 15 V C 0.658 176.731 176.094 -0.034 0.000 1.433 15 V CA 0.731 63.006 62.300 -0.040 0.000 1.052 15 V CB -0.412 31.375 31.823 -0.060 0.000 0.895 15 V HN 0.844 nan 8.190 nan 0.000 0.438 16 G N 0.881 109.669 108.800 -0.020 0.000 2.297 16 G HA2 0.317 4.277 3.960 -0.000 0.000 0.209 16 G HA3 0.317 4.277 3.960 -0.000 0.000 0.209 16 G C -0.200 174.701 174.900 0.002 0.000 1.267 16 G CA 0.395 45.488 45.100 -0.011 0.000 1.127 16 G HN 1.564 nan 8.290 nan 0.000 0.498 17 T N -2.246 112.315 114.554 0.013 0.000 2.816 17 T HA 0.763 5.113 4.350 -0.000 0.000 0.299 17 T C -0.951 173.782 174.700 0.054 0.000 1.230 17 T CA -0.551 61.568 62.100 0.032 0.000 1.007 17 T CB 2.097 70.982 68.868 0.029 0.000 1.289 17 T HN 1.171 nan 8.240 nan 0.000 0.508 18 I N 1.205 121.827 120.570 0.087 0.000 2.533 18 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 18 I C -0.163 176.020 176.117 0.111 0.000 1.056 18 I CA -0.773 60.609 61.300 0.136 0.000 1.057 18 I CB 2.107 40.254 38.000 0.246 0.000 1.240 18 I HN 0.825 nan 8.210 nan 0.000 0.423 19 E N 7.022 127.277 120.200 0.091 0.000 2.249 19 E HA 0.423 4.773 4.350 -0.000 0.000 0.280 19 E C -1.750 174.853 176.600 0.005 0.000 1.016 19 E CA -0.583 55.843 56.400 0.043 0.000 0.830 19 E CB 1.522 31.240 29.700 0.030 0.000 1.081 19 E HN 0.348 nan 8.360 nan 0.000 0.395 20 L N 3.402 124.594 121.223 -0.052 0.000 2.322 20 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 20 L C -0.544 176.241 176.870 -0.142 0.000 1.014 20 L CA -0.278 54.456 54.840 -0.176 0.000 0.815 20 L CB 1.731 43.666 42.059 -0.206 0.000 1.247 20 L HN 0.665 nan 8.230 nan 0.000 0.421 21 S N 1.867 117.466 115.700 -0.169 0.000 2.549 21 S HA 0.760 5.230 4.470 -0.000 0.000 0.280 21 S C -0.869 173.674 174.600 -0.095 0.000 1.109 21 S CA -0.918 57.224 58.200 -0.096 0.000 0.905 21 S CB 2.035 65.208 63.200 -0.044 0.000 1.081 21 S HN 0.452 nan 8.310 nan 0.000 0.477 22 Q N 1.638 121.403 119.800 -0.059 0.000 2.241 22 Q HA 0.639 4.979 4.340 -0.000 0.000 0.254 22 Q C -0.621 175.367 176.000 -0.020 0.000 0.917 22 Q CA -0.135 55.641 55.803 -0.044 0.000 0.919 22 Q CB 0.994 29.709 28.738 -0.038 0.000 1.237 22 Q HN 0.891 nan 8.270 nan 0.000 0.434 23 N N 0.566 119.264 118.700 -0.004 0.000 2.697 23 N HA 0.212 4.952 4.740 -0.000 0.000 0.272 23 N C -0.164 175.314 175.510 -0.054 0.000 1.381 23 N CA -0.791 52.256 53.050 -0.005 0.000 0.797 23 N CB 0.716 39.232 38.487 0.048 0.000 1.523 23 N HN 0.560 nan 8.380 nan 0.000 0.518 24 K N -0.794 119.511 120.400 -0.159 0.000 2.281 24 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 24 K C -0.093 176.250 176.600 -0.429 0.000 1.046 24 K CA 1.391 57.464 56.287 -0.357 0.000 0.938 24 K CB -0.233 31.919 32.500 -0.580 0.000 0.737 24 K HN 0.667 nan 8.250 nan 0.000 0.458 25 Y N -0.453 119.865 120.300 0.029 0.000 2.458 25 Y HA 0.293 4.843 4.550 -0.000 0.000 0.256 25 Y C 1.074 177.008 175.900 0.057 0.000 1.159 25 Y CA 0.249 58.373 58.100 0.041 0.000 1.261 25 Y CB 1.305 39.790 38.460 0.041 0.000 1.119 25 Y HN 0.296 nan 8.280 nan 0.000 0.524 26 G N -0.695 108.192 108.800 0.145 0.000 2.278 26 G HA2 0.100 4.060 3.960 -0.000 0.000 0.265 26 G HA3 0.100 4.060 3.960 -0.000 0.000 0.265 26 G C -1.833 173.118 174.900 0.084 0.000 1.329 26 G CA -0.874 44.301 45.100 0.124 0.000 1.017 26 G HN -0.184 nan 8.290 nan 0.000 0.472 27 V N 0.527 120.489 119.914 0.080 0.000 2.407 27 V HA 0.575 4.695 4.120 -0.000 0.000 0.278 27 V C 0.474 176.540 176.094 -0.046 0.000 1.037 27 V CA -0.618 61.648 62.300 -0.058 0.000 0.900 27 V CB 1.235 32.942 31.823 -0.194 0.000 0.983 27 V HN 0.745 nan 8.190 nan 0.000 0.459 28 V N 5.494 125.341 119.914 -0.111 0.000 2.427 28 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 28 V C -0.553 175.458 176.094 -0.137 0.000 1.034 28 V CA -0.371 61.937 62.300 0.014 0.000 0.893 28 V CB 1.216 33.083 31.823 0.072 0.000 0.982 28 V HN 0.656 nan 8.190 nan 0.000 0.452 29 F N 5.238 125.273 119.950 0.142 0.000 2.402 29 F HA 0.625 5.151 4.527 -0.001 0.000 0.355 29 F C -0.111 175.789 175.800 0.166 0.000 1.123 29 F CA -0.718 57.388 58.000 0.177 0.000 1.021 29 F CB 1.237 40.411 39.000 0.289 0.000 1.160 29 F HN 0.232 nan 8.300 nan 0.000 0.451 30 I N 6.202 126.914 120.570 0.238 0.000 2.359 30 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 30 I C -2.373 173.829 176.117 0.141 0.000 1.018 30 I CA -2.147 59.252 61.300 0.165 0.000 1.173 30 I CB 0.871 38.933 38.000 0.103 0.000 1.326 30 I HN 0.253 nan 8.210 nan 0.000 0.462 31 P HA 0.285 nan 4.420 nan 0.000 0.282 31 P C -0.583 176.742 177.300 0.040 0.000 1.249 31 P CA -0.386 62.755 63.100 0.068 0.000 0.806 31 P CB 1.449 33.149 31.700 0.001 0.000 0.984 32 E N 2.365 122.579 120.200 0.023 0.000 3.386 32 E HA 0.383 4.733 4.350 -0.000 0.000 0.236 32 E C -0.564 176.032 176.600 -0.008 0.000 1.227 32 E CA -0.195 56.212 56.400 0.011 0.000 0.970 32 E CB 0.299 30.009 29.700 0.017 0.000 1.343 32 E HN 0.439 nan 8.360 nan 0.000 0.397 33 L N -0.037 121.168 121.223 -0.030 0.000 2.279 33 L HA 0.979 5.319 4.340 -0.000 0.000 0.262 33 L C -0.065 176.768 176.870 -0.061 0.000 1.019 33 L CA -1.198 53.610 54.840 -0.053 0.000 0.823 33 L CB 1.925 43.931 42.059 -0.088 0.000 1.358 33 L HN 0.271 nan 8.230 nan 0.000 0.432 34 A N -0.373 122.405 122.820 -0.069 0.000 2.586 34 A HA 0.595 4.915 4.320 -0.000 0.000 0.290 34 A C -1.331 176.207 177.584 -0.075 0.000 1.086 34 A CA -0.352 51.645 52.037 -0.067 0.000 0.665 34 A CB 1.411 20.385 19.000 -0.043 0.000 1.279 34 A HN 0.766 nan 8.150 nan 0.000 0.423 35 D N -1.117 119.241 120.400 -0.070 0.000 3.051 35 D HA -0.126 4.514 4.640 -0.000 0.000 0.218 35 D C -0.273 175.974 176.300 -0.088 0.000 1.129 35 D CA 1.633 55.592 54.000 -0.067 0.000 0.868 35 D CB -1.677 39.092 40.800 -0.053 0.000 1.100 35 D HN 0.540 nan 8.370 nan 0.000 0.429 36 L N -0.565 120.590 121.223 -0.113 0.000 2.271 36 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 36 L C 1.110 177.924 176.870 -0.094 0.000 1.013 36 L CA -0.850 53.898 54.840 -0.154 0.000 0.820 36 L CB 1.423 43.311 42.059 -0.286 0.000 1.352 36 L HN -0.003 nan 8.230 nan 0.000 0.443 37 T N -1.249 113.284 114.554 -0.035 0.000 2.771 37 T HA 0.440 4.789 4.350 -0.000 0.000 0.291 37 T C -2.573 172.203 174.700 0.126 0.000 0.954 37 T CA -1.960 60.179 62.100 0.064 0.000 1.045 37 T CB 0.950 69.878 68.868 0.101 0.000 0.917 37 T HN 0.169 nan 8.240 nan 0.000 0.484 38 P HA 0.419 nan 4.420 nan 0.000 0.265 38 P C 0.817 178.067 177.300 -0.083 0.000 1.187 38 P CA 0.919 63.961 63.100 -0.097 0.000 0.766 38 P CB 0.176 31.821 31.700 -0.093 0.000 0.820 39 G N 1.871 110.567 108.800 -0.174 0.000 2.318 39 G HA2 0.072 4.032 3.960 -0.000 0.000 0.367 39 G HA3 0.072 4.032 3.960 -0.000 0.000 0.367 39 G C -1.391 173.455 174.900 -0.091 0.000 1.260 39 G CA -0.852 44.180 45.100 -0.114 0.000 1.055 39 G HN 0.395 nan 8.290 nan 0.000 0.484 40 M N 1.481 121.033 119.600 -0.080 0.000 2.300 40 M HA 0.507 4.987 4.480 -0.000 0.000 0.348 40 M C -0.415 175.755 176.300 -0.217 0.000 1.151 40 M CA -0.337 54.960 55.300 -0.004 0.000 1.046 40 M CB 1.104 33.743 32.600 0.065 0.000 1.647 40 M HN 0.638 nan 8.290 nan 0.000 0.451 41 H N 0.379 119.438 119.070 -0.018 0.000 2.637 41 H HA 0.409 4.964 4.556 -0.000 0.000 0.363 41 H C 0.194 175.512 175.328 -0.017 0.000 1.131 41 H CA -0.638 55.396 56.048 -0.024 0.000 1.183 41 H CB 1.870 31.591 29.762 -0.068 0.000 1.637 41 H HN 0.866 nan 8.280 nan 0.000 0.531 42 G N 1.658 110.516 108.800 0.097 0.000 2.380 42 G HA2 0.199 4.159 3.960 -0.000 0.000 0.242 42 G HA3 0.199 4.159 3.960 -0.000 0.000 0.242 42 G C -1.032 173.812 174.900 -0.092 0.000 1.298 42 G CA 0.163 45.241 45.100 -0.036 0.000 0.878 42 G HN 0.313 nan 8.290 nan 0.000 0.542 43 F N 2.649 122.251 119.950 -0.579 0.000 2.562 43 F HA 0.586 5.114 4.527 0.000 0.000 0.319 43 F C -0.481 174.921 175.800 -0.664 0.000 1.154 43 F CA -1.307 56.405 58.000 -0.479 0.000 0.931 43 F CB 1.358 40.221 39.000 -0.227 0.000 1.198 43 F HN 0.669 nan 8.300 nan 0.000 0.444 44 H N 4.759 123.767 119.070 -0.104 0.000 3.017 44 H HA 0.571 5.127 4.556 -0.000 0.000 0.346 44 H C -1.072 174.149 175.328 -0.180 0.000 1.286 44 H CA -1.180 54.701 56.048 -0.279 0.000 1.120 44 H CB 1.829 31.316 29.762 -0.460 0.000 1.860 44 H HN 0.263 nan 8.280 nan 0.000 0.542 45 I N 2.393 122.930 120.570 -0.055 0.000 2.342 45 I HA 0.152 4.321 4.170 -0.000 0.000 0.291 45 I C 0.440 176.594 176.117 0.062 0.000 1.010 45 I CA 0.086 61.386 61.300 0.000 0.000 1.308 45 I CB 0.217 38.187 38.000 -0.050 0.000 1.400 45 I HN 0.578 nan 8.210 nan 0.000 0.488 46 H N 3.977 123.063 119.070 0.027 0.000 2.544 46 H HA 0.214 4.770 4.556 -0.000 0.000 0.342 46 H C 0.460 175.845 175.328 0.095 0.000 1.185 46 H CA -0.513 55.586 56.048 0.086 0.000 1.264 46 H CB 2.387 32.217 29.762 0.114 0.000 1.607 46 H HN 0.546 nan 8.280 nan 0.000 0.550 47 Q N 0.515 120.449 119.800 0.223 0.000 2.016 47 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 47 Q C -0.162 176.026 176.000 0.314 0.000 0.978 47 Q CA 1.028 56.978 55.803 0.244 0.000 0.833 47 Q CB 0.274 29.117 28.738 0.175 0.000 0.895 47 Q HN 0.492 nan 8.270 nan 0.000 0.427 48 N N -0.492 118.335 118.700 0.212 0.000 2.509 48 N HA 0.154 4.894 4.740 -0.000 0.000 0.287 48 N C -0.253 175.317 175.510 0.099 0.000 1.121 48 N CA 0.178 53.309 53.050 0.135 0.000 0.977 48 N CB 1.192 39.736 38.487 0.094 0.000 1.167 48 N HN 0.184 nan 8.380 nan 0.000 0.476 49 G N -0.372 108.446 108.800 0.031 0.000 3.353 49 G HA2 0.186 4.146 3.960 -0.000 0.000 0.247 49 G HA3 0.186 4.146 3.960 -0.000 0.000 0.247 49 G C -0.001 174.904 174.900 0.009 0.000 1.025 49 G CA 0.071 45.170 45.100 -0.002 0.000 1.863 49 G HN 0.403 nan 8.290 nan 0.000 0.635 50 S N -1.329 114.385 115.700 0.024 0.000 2.537 50 S HA 0.370 4.839 4.470 -0.000 0.000 0.270 50 S C 0.015 174.616 174.600 0.003 0.000 1.142 50 S CA -0.556 57.651 58.200 0.011 0.000 0.870 50 S CB 1.176 64.384 63.200 0.013 0.000 1.112 50 S HN 0.134 nan 8.310 nan 0.000 0.466 51 c N 3.007 121.601 118.600 -0.010 0.000 3.243 51 c HA 0.646 5.215 4.570 -0.000 0.000 0.286 51 c C 1.175 175.248 174.090 -0.027 0.000 1.373 51 c CA -0.051 56.261 56.329 -0.028 0.000 1.749 51 c CB -1.257 41.235 42.510 -0.030 0.000 2.313 51 c HN 0.877 nan 8.230 nan 0.000 0.644 52 A N 0.662 123.473 122.820 -0.016 0.000 2.440 52 A HA 0.472 4.792 4.320 -0.000 0.000 0.251 52 A C 0.570 178.146 177.584 -0.014 0.000 1.089 52 A CA 0.290 52.319 52.037 -0.013 0.000 0.779 52 A CB 0.075 19.071 19.000 -0.007 0.000 1.022 52 A HN 0.811 nan 8.150 nan 0.000 0.492 53 V N 3.091 123.005 119.914 0.001 0.000 5.713 53 V HA -0.207 3.913 4.120 -0.000 0.000 0.270 53 V C 0.287 176.376 176.094 -0.008 0.000 0.711 53 V CA 0.203 62.504 62.300 0.001 0.000 0.976 53 V CB -1.848 29.981 31.823 0.009 0.000 1.124 53 V HN 0.696 nan 8.190 nan 0.000 0.430 54 L N 4.699 125.913 121.223 -0.015 0.000 2.578 54 L HA 0.400 4.740 4.340 -0.000 0.000 0.279 54 L C 1.567 178.409 176.870 -0.046 0.000 1.227 54 L CA 1.920 56.743 54.840 -0.030 0.000 0.900 54 L CB -0.029 42.009 42.059 -0.035 0.000 1.144 54 L HN 1.059 nan 8.230 nan 0.000 0.496 55 G N 2.677 111.447 108.800 -0.051 0.000 2.196 55 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.268 55 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.268 55 G C 1.111 175.979 174.900 -0.054 0.000 0.975 55 G CA 0.833 45.890 45.100 -0.072 0.000 0.648 55 G HN 1.094 nan 8.290 nan 0.000 0.538 56 G N 0.442 109.228 108.800 -0.022 0.000 2.499 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.221 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.221 56 G C 1.863 176.775 174.900 0.020 0.000 1.109 56 G CA 2.169 47.273 45.100 0.007 0.000 0.749 56 G HN 1.629 nan 8.290 nan 0.000 0.568 57 A N 0.815 123.641 122.820 0.010 0.000 2.067 57 A HA 0.378 4.698 4.320 -0.000 0.000 0.219 57 A C 2.606 180.216 177.584 0.043 0.000 1.158 57 A CA 1.702 53.753 52.037 0.023 0.000 0.661 57 A CB -0.391 18.616 19.000 0.012 0.000 0.801 57 A HN 0.731 nan 8.150 nan 0.000 0.452 58 A N -1.189 121.655 122.820 0.041 0.000 2.209 58 A HA 0.418 4.738 4.320 -0.000 0.000 0.212 58 A C 1.670 179.356 177.584 0.171 0.000 1.158 58 A CA 1.399 53.487 52.037 0.085 0.000 0.742 58 A CB -1.192 17.825 19.000 0.029 0.000 0.790 58 A HN 2.036 nan 8.150 nan 0.000 0.472 59 G N -1.842 107.049 108.800 0.152 0.000 2.593 59 G HA2 0.168 4.128 3.960 -0.000 0.000 0.237 59 G HA3 0.168 4.128 3.960 -0.000 0.000 0.237 59 G C 0.577 175.643 174.900 0.277 0.000 1.312 59 G CA -0.221 44.977 45.100 0.162 0.000 0.896 59 G HN 1.403 nan 8.290 nan 0.000 0.574 60 G N -1.926 106.949 108.800 0.124 0.000 2.510 60 G HA2 0.585 4.545 3.960 -0.000 0.000 0.280 60 G HA3 0.585 4.545 3.960 -0.000 0.000 0.280 60 G C 0.115 174.869 174.900 -0.243 0.000 1.386 60 G CA 0.005 45.083 45.100 -0.038 0.000 1.047 60 G HN 0.907 nan 8.290 nan 0.000 0.527 61 H N -1.219 117.430 119.070 -0.702 0.000 2.790 61 H HA 0.010 4.565 4.556 -0.000 0.000 0.358 61 H C -0.443 174.641 175.328 -0.406 0.000 1.103 61 H CA -0.465 55.118 56.048 -0.774 0.000 1.426 61 H CB 0.747 29.941 29.762 -0.946 0.000 1.424 61 H HN 0.377 nan 8.280 nan 0.000 0.599 62 Y N 2.495 122.642 120.300 -0.256 0.000 2.632 62 Y HA -0.061 4.489 4.550 -0.000 0.000 0.329 62 Y C -0.071 175.734 175.900 -0.160 0.000 1.174 62 Y CA -0.205 57.760 58.100 -0.225 0.000 1.469 62 Y CB 0.208 38.489 38.460 -0.298 0.000 1.242 62 Y HN 0.603 nan 8.280 nan 0.000 0.540 63 D N 8.290 128.436 120.400 -0.424 0.000 2.968 63 D HA 0.232 4.872 4.640 -0.000 0.000 0.301 63 D C -2.163 173.782 176.300 -0.592 0.000 1.226 63 D CA -1.434 52.332 54.000 -0.390 0.000 0.746 63 D CB 0.548 41.274 40.800 -0.123 0.000 1.278 63 D HN 0.347 nan 8.370 nan 0.000 0.544 64 P HA -0.098 nan 4.420 nan 0.000 0.226 64 P C 0.544 177.481 177.300 -0.605 0.000 1.146 64 P CA 0.881 63.599 63.100 -0.636 0.000 0.773 64 P CB 0.411 31.804 31.700 -0.512 0.000 0.772 65 E N -1.683 118.225 120.200 -0.486 0.000 2.501 65 E HA 0.025 4.374 4.350 -0.000 0.000 0.201 65 E C -0.360 176.147 176.600 -0.154 0.000 1.016 65 E CA -0.264 55.990 56.400 -0.244 0.000 0.920 65 E CB -0.156 29.465 29.700 -0.132 0.000 1.023 65 E HN 0.396 nan 8.360 nan 0.000 0.474 66 H N 0.356 119.395 119.070 -0.052 0.000 2.591 66 H HA -0.164 4.393 4.556 0.001 0.000 0.325 66 H C 1.044 176.362 175.328 -0.017 0.000 1.096 66 H CA 1.032 57.066 56.048 -0.023 0.000 1.108 66 H CB -2.041 27.711 29.762 -0.017 0.000 1.590 66 H HN 0.375 nan 8.280 nan 0.000 0.399 67 T N -1.537 113.032 114.554 0.025 0.000 3.203 67 T HA 0.391 4.740 4.350 -0.000 0.000 0.183 67 T C 0.476 175.180 174.700 0.008 0.000 0.730 67 T CA 0.479 62.577 62.100 -0.004 0.000 2.473 67 T CB 1.349 70.171 68.868 -0.076 0.000 2.163 67 T HN 0.535 nan 8.240 nan 0.000 0.381 68 K N -0.385 119.916 120.400 -0.166 0.000 10.724 68 K HA -0.032 4.288 4.320 -0.000 0.000 1.180 68 K C -1.680 174.474 176.600 -0.743 0.000 1.836 68 K CA -0.469 55.653 56.287 -0.276 0.000 0.720 68 K CB -0.768 31.613 32.500 -0.199 0.000 1.294 68 K HN 0.895 nan 8.250 nan 0.000 0.450 69 H N 0.032 118.791 119.070 -0.519 0.000 2.459 69 H HA 0.710 5.266 4.556 -0.000 0.000 0.332 69 H C 0.090 175.236 175.328 -0.303 0.000 1.094 69 H CA 1.101 56.878 56.048 -0.452 0.000 1.224 69 H CB 1.510 31.174 29.762 -0.163 0.000 1.449 69 H HN 0.716 nan 8.280 nan 0.000 0.484 70 G N 3.066 111.340 108.800 -0.877 0.000 2.933 70 G HA2 0.249 4.209 3.960 -0.000 0.000 0.203 70 G HA3 0.249 4.209 3.960 -0.000 0.000 0.203 70 G C -1.336 173.114 174.900 -0.749 0.000 1.170 70 G CA -0.746 43.956 45.100 -0.663 0.000 0.880 70 G HN 0.429 nan 8.290 nan 0.000 0.573 71 F N 0.566 120.190 119.950 -0.544 0.000 2.380 71 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 71 F C -1.343 173.897 175.800 -0.935 0.000 1.103 71 F CA -1.856 55.534 58.000 -1.015 0.000 1.067 71 F CB 1.972 40.144 39.000 -1.379 0.000 1.265 71 F HN 0.097 nan 8.300 nan 0.000 0.517 72 P HA -0.058 nan 4.420 nan 0.000 0.233 72 P C -0.128 177.051 177.300 -0.202 0.000 1.167 72 P CA 0.985 63.811 63.100 -0.457 0.000 0.770 72 P CB -0.122 31.417 31.700 -0.269 0.000 0.837 73 W N -1.053 120.269 121.300 0.036 0.000 2.653 73 W HA 0.389 5.049 4.660 0.000 0.000 0.391 73 W C -0.528 175.990 176.519 -0.001 0.000 0.962 73 W CA -0.507 56.842 57.345 0.007 0.000 1.900 73 W CB -1.361 28.081 29.460 -0.030 0.000 1.176 73 W HN -0.272 nan 8.180 nan 0.000 0.582 74 T N -2.338 112.201 114.554 -0.025 0.000 2.855 74 T HA 0.295 4.645 4.350 -0.000 0.000 0.281 74 T C 0.295 174.983 174.700 -0.019 0.000 1.007 74 T CA -0.461 61.653 62.100 0.024 0.000 1.009 74 T CB 2.580 71.470 68.868 0.036 0.000 0.983 74 T HN -0.112 nan 8.240 nan 0.000 0.455 75 D N 0.776 121.176 120.400 -0.001 0.000 2.240 75 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 75 D C 0.661 176.934 176.300 -0.045 0.000 0.963 75 D CA 0.696 54.685 54.000 -0.018 0.000 0.863 75 D CB 0.029 40.829 40.800 0.000 0.000 0.973 75 D HN 0.663 nan 8.370 nan 0.000 0.501 76 D N 1.074 121.446 120.400 -0.046 0.000 3.038 76 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 76 D C -0.358 175.872 176.300 -0.117 0.000 1.245 76 D CA -0.185 53.777 54.000 -0.064 0.000 0.871 76 D CB -0.463 40.312 40.800 -0.042 0.000 1.089 76 D HN 0.209 nan 8.370 nan 0.000 0.464 77 N N -1.786 116.817 118.700 -0.163 0.000 3.039 77 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 77 N C -0.662 174.691 175.510 -0.261 0.000 1.497 77 N CA -0.727 52.145 53.050 -0.297 0.000 0.861 77 N CB 0.383 38.652 38.487 -0.364 0.000 1.479 77 N HN 0.038 nan 8.380 nan 0.000 0.547 78 H N 0.304 119.311 119.070 -0.105 0.000 3.115 78 H HA -0.021 4.535 4.556 -0.000 0.000 0.324 78 H C 1.030 176.269 175.328 -0.150 0.000 1.007 78 H CA 0.273 56.250 56.048 -0.118 0.000 1.385 78 H CB 1.255 31.007 29.762 -0.016 0.000 1.351 78 H HN 0.577 nan 8.280 nan 0.000 0.592 79 K N 2.611 122.954 120.400 -0.095 0.000 2.211 79 K HA -0.068 4.251 4.320 -0.000 0.000 0.203 79 K C 1.872 178.480 176.600 0.014 0.000 1.050 79 K CA 1.076 57.285 56.287 -0.130 0.000 0.945 79 K CB 0.075 32.379 32.500 -0.327 0.000 0.732 79 K HN 0.837 nan 8.250 nan 0.000 0.451 80 G N 0.399 109.235 108.800 0.060 0.000 3.383 80 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.251 80 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.251 80 G C -0.765 174.127 174.900 -0.013 0.000 1.203 80 G CA -0.327 44.828 45.100 0.092 0.000 0.852 80 G HN 0.135 nan 8.290 nan 0.000 0.531 81 D N 1.113 121.513 120.400 0.000 0.000 2.325 81 D HA 0.349 4.989 4.640 -0.000 0.000 0.251 81 D C 0.512 176.805 176.300 -0.013 0.000 1.196 81 D CA 0.266 54.275 54.000 0.014 0.000 0.866 81 D CB 1.602 42.336 40.800 -0.111 0.000 1.101 81 D HN 0.118 nan 8.370 nan 0.000 0.476 82 L N 3.364 124.596 121.223 0.015 0.000 2.304 82 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 82 L C -2.179 174.786 176.870 0.159 0.000 1.010 82 L CA -2.251 52.557 54.840 -0.053 0.000 0.813 82 L CB 1.099 42.909 42.059 -0.414 0.000 1.315 82 L HN 0.067 nan 8.230 nan 0.000 0.445 83 P HA 0.108 nan 4.420 nan 0.000 0.272 83 P C -0.795 176.701 177.300 0.326 0.000 1.223 83 P CA -0.332 62.946 63.100 0.295 0.000 0.784 83 P CB 0.589 32.462 31.700 0.287 0.000 0.923 84 A N 2.581 125.581 122.820 0.301 0.000 2.445 84 A HA 0.223 4.543 4.320 -0.000 0.000 0.242 84 A C -0.241 177.437 177.584 0.155 0.000 1.075 84 A CA -0.060 52.098 52.037 0.201 0.000 0.777 84 A CB -0.492 18.598 19.000 0.151 0.000 1.013 84 A HN 0.540 nan 8.150 nan 0.000 0.493 85 L N 2.566 123.807 121.223 0.030 0.000 2.260 85 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 85 L C -0.425 176.496 176.870 0.085 0.000 1.057 85 L CA -0.112 54.672 54.840 -0.094 0.000 0.811 85 L CB 0.334 42.076 42.059 -0.528 0.000 1.184 85 L HN 0.601 nan 8.230 nan 0.000 0.429 86 F N 5.916 125.857 119.950 -0.015 0.000 2.427 86 F HA 0.544 5.071 4.527 -0.000 0.000 0.352 86 F C -0.543 175.272 175.800 0.025 0.000 1.100 86 F CA -0.364 57.652 58.000 0.027 0.000 1.191 86 F CB 0.826 39.840 39.000 0.024 0.000 1.128 86 F HN 0.151 nan 8.300 nan 0.000 0.533 87 V N 5.953 125.392 119.914 -0.793 0.000 2.448 87 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 87 V C -0.138 175.369 176.094 -0.978 0.000 1.025 87 V CA -0.863 61.034 62.300 -0.672 0.000 0.859 87 V CB 1.363 33.031 31.823 -0.258 0.000 0.988 87 V HN 0.934 nan 8.190 nan 0.000 0.431 88 S N 3.203 118.486 115.700 -0.695 0.000 2.587 88 S HA 0.299 4.769 4.470 -0.000 0.000 0.260 88 S C 1.697 176.179 174.600 -0.197 0.000 1.353 88 S CA 0.079 58.053 58.200 -0.376 0.000 0.995 88 S CB 0.941 64.095 63.200 -0.076 0.000 0.912 88 S HN 1.070 nan 8.310 nan 0.000 0.568 89 A N 1.862 124.637 122.820 -0.075 0.000 1.958 89 A HA -0.245 4.074 4.320 -0.000 0.000 0.221 89 A C 1.738 179.300 177.584 -0.037 0.000 1.178 89 A CA 2.019 54.036 52.037 -0.034 0.000 0.642 89 A CB -1.258 17.748 19.000 0.009 0.000 0.816 89 A HN 0.970 nan 8.150 nan 0.000 0.453 90 N N -1.734 116.945 118.700 -0.035 0.000 2.449 90 N HA 0.278 5.018 4.740 -0.000 0.000 0.191 90 N C 0.971 176.451 175.510 -0.051 0.000 1.161 90 N CA 0.683 53.714 53.050 -0.032 0.000 0.863 90 N CB -0.003 38.474 38.487 -0.017 0.000 0.980 90 N HN 0.663 nan 8.380 nan 0.000 0.458 91 G N 0.554 109.307 108.800 -0.079 0.000 2.159 91 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.256 91 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.256 91 G C -0.134 174.703 174.900 -0.104 0.000 0.977 91 G CA -0.017 45.029 45.100 -0.090 0.000 0.652 91 G HN 0.268 nan 8.290 nan 0.000 0.531 92 L N 0.244 121.406 121.223 -0.101 0.000 2.325 92 L HA 0.754 5.094 4.340 -0.000 0.000 0.279 92 L C 0.505 177.310 176.870 -0.109 0.000 1.054 92 L CA -0.298 54.492 54.840 -0.085 0.000 0.804 92 L CB 1.829 43.865 42.059 -0.038 0.000 1.200 92 L HN 0.316 nan 8.230 nan 0.000 0.436 93 A N 1.034 123.801 122.820 -0.089 0.000 2.310 93 A HA 0.584 4.904 4.320 -0.000 0.000 0.304 93 A C 0.324 177.904 177.584 -0.008 0.000 1.231 93 A CA -0.249 51.744 52.037 -0.074 0.000 0.799 93 A CB 0.768 19.682 19.000 -0.143 0.000 1.162 93 A HN 0.833 nan 8.150 nan 0.000 0.486 94 T N -1.339 113.248 114.554 0.056 0.000 3.192 94 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 94 T C 0.098 174.854 174.700 0.093 0.000 0.947 94 T CA -0.140 62.000 62.100 0.066 0.000 0.916 94 T CB -0.592 68.314 68.868 0.064 0.000 1.169 94 T HN 0.575 nan 8.240 nan 0.000 0.540 95 N N 3.217 121.993 118.700 0.127 0.000 2.408 95 N HA 0.295 5.035 4.740 -0.000 0.000 0.257 95 N C -2.713 172.870 175.510 0.122 0.000 1.064 95 N CA -1.415 51.710 53.050 0.124 0.000 0.952 95 N CB 1.298 39.879 38.487 0.156 0.000 1.093 95 N HN 0.168 nan 8.380 nan 0.000 0.490 96 P HA 0.092 nan 4.420 nan 0.000 0.274 96 P C -0.663 176.753 177.300 0.193 0.000 1.231 96 P CA -0.347 62.852 63.100 0.164 0.000 0.790 96 P CB 1.212 32.995 31.700 0.139 0.000 0.951 97 V N 0.090 120.174 119.914 0.283 0.000 2.962 97 V HA 0.688 4.808 4.120 -0.000 0.000 0.313 97 V C -1.032 175.284 176.094 0.370 0.000 1.099 97 V CA -1.222 61.259 62.300 0.302 0.000 0.971 97 V CB 1.905 33.914 31.823 0.310 0.000 1.028 97 V HN 0.380 nan 8.190 nan 0.000 0.430 98 L N 3.271 124.678 121.223 0.306 0.000 2.317 98 L HA 0.957 5.296 4.340 -0.000 0.000 0.281 98 L C 0.156 177.219 176.870 0.321 0.000 1.024 98 L CA -0.177 54.844 54.840 0.302 0.000 0.810 98 L CB 1.552 43.740 42.059 0.214 0.000 1.240 98 L HN 1.190 nan 8.230 nan 0.000 0.427 99 A N 6.288 129.316 122.820 0.347 0.000 2.431 99 A HA 0.633 4.953 4.320 -0.000 0.000 0.318 99 A C -2.137 175.589 177.584 0.237 0.000 1.330 99 A CA -1.121 51.089 52.037 0.290 0.000 0.804 99 A CB 0.393 19.611 19.000 0.363 0.000 1.135 99 A HN 0.658 nan 8.150 nan 0.000 0.483 100 P HA -0.128 nan 4.420 nan 0.000 0.221 100 P C 0.957 178.349 177.300 0.152 0.000 1.150 100 P CA 0.975 64.191 63.100 0.193 0.000 0.800 100 P CB 0.205 32.028 31.700 0.204 0.000 0.787 101 R N -1.086 119.497 120.500 0.138 0.000 2.310 101 R HA 0.237 4.577 4.340 -0.000 0.000 0.202 101 R C 0.917 177.282 176.300 0.107 0.000 0.933 101 R CA 0.040 56.203 56.100 0.104 0.000 1.054 101 R CB -0.173 30.170 30.300 0.073 0.000 0.985 101 R HN 0.276 nan 8.270 nan 0.000 0.489 102 L N -0.043 121.261 121.223 0.135 0.000 2.332 102 L HA 0.370 4.710 4.340 -0.000 0.000 0.269 102 L C 0.675 177.606 176.870 0.103 0.000 1.016 102 L CA -0.687 54.238 54.840 0.142 0.000 0.809 102 L CB 1.837 44.013 42.059 0.195 0.000 1.280 102 L HN 0.002 nan 8.230 nan 0.000 0.447 108 K N 1.216 121.619 120.400 0.004 0.000 2.044 108 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 108 K C 1.499 178.116 176.600 0.028 0.000 1.049 108 K CA 2.374 58.669 56.287 0.013 0.000 0.927 108 K CB -0.059 32.452 32.500 0.018 0.000 0.713 108 K HN 0.517 nan 8.250 nan 0.000 0.443 109 E N 0.880 121.112 120.200 0.054 0.000 2.418 109 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 109 E C 1.659 178.309 176.600 0.083 0.000 1.026 109 E CA 0.587 57.042 56.400 0.092 0.000 0.862 109 E CB -0.150 29.645 29.700 0.159 0.000 0.799 109 E HN 0.282 nan 8.360 nan 0.000 0.518 110 L N 0.879 122.128 121.223 0.043 0.000 2.313 110 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 110 L C 1.023 177.920 176.870 0.046 0.000 1.119 110 L CA 0.350 55.221 54.840 0.052 0.000 0.809 110 L CB -0.226 41.845 42.059 0.019 0.000 0.933 110 L HN -0.017 nan 8.230 nan 0.000 0.449 111 K N 0.724 121.112 120.400 -0.020 0.000 2.511 111 K HA 0.101 4.421 4.320 -0.000 0.000 0.280 111 K C 1.134 177.607 176.600 -0.210 0.000 1.008 111 K CA 0.761 57.001 56.287 -0.078 0.000 1.050 111 K CB 0.211 32.675 32.500 -0.060 0.000 0.889 111 K HN 0.270 nan 8.250 nan 0.000 0.484 112 G N 1.795 110.489 108.800 -0.177 0.000 2.179 112 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 112 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 112 G C 0.140 174.851 174.900 -0.316 0.000 0.977 112 G CA -0.009 44.943 45.100 -0.247 0.000 0.641 112 G HN 0.700 nan 8.290 nan 0.000 0.533 113 H N 0.112 119.136 119.070 -0.076 0.000 2.580 113 H HA 0.784 5.339 4.556 -0.001 0.000 0.324 113 H C 0.555 175.865 175.328 -0.030 0.000 1.436 113 H CA 0.302 56.300 56.048 -0.083 0.000 1.464 113 H CB 1.497 31.130 29.762 -0.216 0.000 1.752 113 H HN 0.626 nan 8.280 nan 0.000 0.726 114 A N 1.229 124.141 122.820 0.152 0.000 2.355 114 A HA 0.489 4.809 4.320 -0.000 0.000 0.317 114 A C -0.511 177.128 177.584 0.092 0.000 1.094 114 A CA -0.637 51.457 52.037 0.095 0.000 0.764 114 A CB 0.853 19.899 19.000 0.075 0.000 1.230 114 A HN 0.438 nan 8.150 nan 0.000 0.448 115 I N 2.253 122.864 120.570 0.067 0.000 2.353 115 I HA 0.365 4.534 4.170 -0.000 0.000 0.293 115 I C -0.350 175.794 176.117 0.045 0.000 0.992 115 I CA -0.239 61.094 61.300 0.055 0.000 1.268 115 I CB 1.436 39.496 38.000 0.099 0.000 1.387 115 I HN 0.690 nan 8.210 nan 0.000 0.478 116 M N 7.282 126.909 119.600 0.046 0.000 2.383 116 M HA 0.553 5.033 4.480 -0.000 0.000 0.325 116 M C -0.926 175.414 176.300 0.067 0.000 1.092 116 M CA -0.239 55.038 55.300 -0.038 0.000 0.961 116 M CB 1.746 34.239 32.600 -0.179 0.000 1.672 116 M HN 0.305 nan 8.290 nan 0.000 0.438 117 I N 4.220 124.763 120.570 -0.046 0.000 2.406 117 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 117 I C -0.209 175.822 176.117 -0.142 0.000 0.999 117 I CA -0.670 60.621 61.300 -0.016 0.000 1.124 117 I CB 1.259 39.192 38.000 -0.113 0.000 1.289 117 I HN 0.579 nan 8.210 nan 0.000 0.441 118 H N 3.485 122.579 119.070 0.040 0.000 2.517 118 H HA 0.384 4.940 4.556 -0.000 0.000 0.346 118 H C 0.667 176.103 175.328 0.180 0.000 1.222 118 H CA -0.425 55.675 56.048 0.087 0.000 1.314 118 H CB 1.912 31.737 29.762 0.105 0.000 1.609 118 H HN 0.724 nan 8.280 nan 0.000 0.571 119 A N 1.907 124.878 122.820 0.251 0.000 1.898 119 A HA 0.059 4.378 4.320 -0.000 0.000 0.214 119 A C 1.513 179.166 177.584 0.116 0.000 1.183 119 A CA 1.107 53.270 52.037 0.209 0.000 0.622 119 A CB -0.737 18.329 19.000 0.111 0.000 0.824 119 A HN 0.692 nan 8.150 nan 0.000 0.444 120 G N -1.417 107.439 108.800 0.093 0.000 2.588 120 G HA2 0.447 4.407 3.960 -0.000 0.000 0.278 120 G HA3 0.447 4.407 3.960 -0.000 0.000 0.278 120 G C 0.579 175.451 174.900 -0.047 0.000 1.307 120 G CA -0.013 45.087 45.100 -0.000 0.000 1.016 120 G HN 0.626 nan 8.290 nan 0.000 0.503 121 G N -1.718 107.040 108.800 -0.070 0.000 2.531 121 G HA2 0.444 4.403 3.960 -0.000 0.000 0.253 121 G HA3 0.444 4.403 3.960 -0.000 0.000 0.253 121 G C -1.085 173.782 174.900 -0.055 0.000 1.439 121 G CA -0.102 44.956 45.100 -0.070 0.000 1.056 121 G HN 0.548 nan 8.290 nan 0.000 0.555 122 D N -0.607 119.743 120.400 -0.084 0.000 2.386 122 D HA 0.093 4.732 4.640 -0.000 0.000 0.247 122 D C 0.365 176.509 176.300 -0.260 0.000 1.336 122 D CA -0.635 53.261 54.000 -0.174 0.000 0.976 122 D CB 0.681 41.335 40.800 -0.243 0.000 1.257 122 D HN 0.297 nan 8.370 nan 0.000 0.570 123 N N 2.612 121.220 118.700 -0.155 0.000 2.336 123 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 123 N C -0.268 175.167 175.510 -0.127 0.000 1.113 123 N CA 0.161 53.164 53.050 -0.078 0.000 0.858 123 N CB -0.526 37.957 38.487 -0.006 0.000 0.970 123 N HN 0.575 nan 8.380 nan 0.000 0.471 124 H N -1.361 117.594 119.070 -0.192 0.000 2.756 124 H HA -0.146 4.410 4.556 -0.000 0.000 0.315 124 H C -0.507 174.498 175.328 -0.538 0.000 1.210 124 H CA 0.999 56.683 56.048 -0.607 0.000 1.150 124 H CB -1.742 27.221 29.762 -1.332 0.000 1.463 124 H HN 0.416 nan 8.280 nan 0.000 0.427 131 M N 1.282 120.876 119.600 -0.010 0.000 2.465 131 M HA 0.383 4.863 4.480 -0.000 0.000 0.316 131 M C -2.139 174.160 176.300 -0.001 0.000 1.121 131 M CA -1.614 53.683 55.300 -0.006 0.000 0.934 131 M CB 2.637 35.238 32.600 0.000 0.000 1.692 131 M HN -0.365 nan 8.290 nan 0.000 0.444 132 P HA 0.104 nan 4.420 nan 0.000 0.249 132 P C -0.473 176.818 177.300 -0.015 0.000 1.229 132 P CA 0.653 63.749 63.100 -0.006 0.000 0.788 132 P CB 0.446 32.145 31.700 -0.002 0.000 1.072 133 K N 0.152 120.538 120.400 -0.024 0.000 2.378 133 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 133 K C -0.241 176.325 176.600 -0.056 0.000 0.931 133 K CA -0.821 55.445 56.287 -0.035 0.000 0.794 133 K CB 2.673 35.151 32.500 -0.035 0.000 1.181 133 K HN -0.141 nan 8.250 nan 0.000 0.425 134 A N 2.352 125.134 122.820 -0.065 0.000 2.475 134 A HA 0.127 4.447 4.320 -0.000 0.000 0.239 134 A C 0.575 178.058 177.584 -0.167 0.000 1.087 134 A CA 0.129 52.107 52.037 -0.098 0.000 0.779 134 A CB -0.279 18.663 19.000 -0.096 0.000 1.036 134 A HN 0.999 nan 8.150 nan 0.000 0.506 135 L N -0.218 120.850 121.223 -0.258 0.000 3.781 135 L HA -0.318 4.022 4.340 -0.000 0.000 0.426 135 L C 1.391 177.935 176.870 -0.543 0.000 1.197 135 L CA 0.833 55.346 54.840 -0.547 0.000 0.907 135 L CB -2.080 39.647 42.059 -0.553 0.000 1.812 135 L HN 2.026 nan 8.230 nan 0.000 0.956 136 G N -1.711 106.945 108.800 -0.240 0.000 2.148 136 G HA2 0.005 3.965 3.960 -0.000 0.000 0.254 136 G HA3 0.005 3.965 3.960 -0.000 0.000 0.254 136 G C 1.092 175.934 174.900 -0.096 0.000 0.981 136 G CA 0.503 45.542 45.100 -0.101 0.000 0.670 136 G HN 1.874 nan 8.290 nan 0.000 0.528 137 G N -1.345 107.395 108.800 -0.100 0.000 2.147 137 G HA2 0.086 4.045 3.960 -0.000 0.000 0.244 137 G HA3 0.086 4.045 3.960 -0.000 0.000 0.244 137 G C 1.855 176.723 174.900 -0.053 0.000 1.005 137 G CA 1.141 46.203 45.100 -0.063 0.000 0.713 137 G HN 1.932 nan 8.290 nan 0.000 0.515 138 G N -0.234 108.512 108.800 -0.090 0.000 2.422 138 G HA2 0.405 4.365 3.960 -0.000 0.000 0.218 138 G HA3 0.405 4.365 3.960 -0.000 0.000 0.218 138 G C 1.969 176.928 174.900 0.097 0.000 1.140 138 G CA 1.754 46.824 45.100 -0.050 0.000 0.775 138 G HN 2.151 nan 8.290 nan 0.000 0.545 139 G N 0.188 109.032 108.800 0.074 0.000 2.556 139 G HA2 0.120 4.080 3.960 -0.000 0.000 0.283 139 G HA3 0.120 4.080 3.960 -0.000 0.000 0.283 139 G C 0.757 175.806 174.900 0.248 0.000 1.177 139 G CA 0.953 46.126 45.100 0.120 0.000 0.978 139 G HN 1.552 nan 8.290 nan 0.000 0.554 140 A N 0.282 123.196 122.820 0.158 0.000 2.492 140 A HA 0.541 4.861 4.320 -0.000 0.000 0.236 140 A C 0.932 178.558 177.584 0.070 0.000 1.078 140 A CA 1.251 53.352 52.037 0.106 0.000 0.773 140 A CB 0.073 19.102 19.000 0.048 0.000 1.023 140 A HN 0.850 nan 8.150 nan 0.000 0.504 141 R N 0.192 120.637 120.500 -0.091 0.000 2.312 141 R HA 0.400 4.740 4.340 -0.000 0.000 0.311 141 R C 0.734 176.928 176.300 -0.176 0.000 1.004 141 R CA 0.028 55.937 56.100 -0.318 0.000 0.902 141 R CB 1.249 31.352 30.300 -0.329 0.000 1.073 141 R HN 0.637 nan 8.270 nan 0.000 0.457 142 V N -1.330 118.477 119.914 -0.177 0.000 3.484 142 V HA 0.513 4.633 4.120 -0.000 0.000 0.252 142 V C 0.399 176.422 176.094 -0.118 0.000 1.282 142 V CA 0.287 62.521 62.300 -0.110 0.000 1.104 142 V CB 0.592 32.372 31.823 -0.071 0.000 0.868 142 V HN 0.620 nan 8.190 nan 0.000 0.457 143 A N -0.712 122.023 122.820 -0.141 0.000 2.449 143 A HA 0.836 5.156 4.320 -0.000 0.000 0.302 143 A C -1.119 176.406 177.584 -0.098 0.000 1.048 143 A CA -0.073 51.898 52.037 -0.110 0.000 0.708 143 A CB 1.849 20.785 19.000 -0.107 0.000 1.274 143 A HN 0.645 nan 8.150 nan 0.000 0.410 144 c N 0.915 119.473 118.600 -0.069 0.000 2.994 144 c HA 0.993 5.563 4.570 -0.000 0.000 0.305 144 c C 0.064 174.142 174.090 -0.020 0.000 1.251 144 c CA 0.647 56.944 56.329 -0.054 0.000 1.478 144 c CB 1.269 43.730 42.510 -0.083 0.000 1.922 144 c HN 1.868 nan 8.230 nan 0.000 0.472 145 G N 2.600 111.401 108.800 0.002 0.000 2.755 145 G HA2 0.552 4.511 3.960 -0.000 0.000 0.297 145 G HA3 0.552 4.511 3.960 -0.000 0.000 0.297 145 G C -1.835 173.081 174.900 0.026 0.000 1.441 145 G CA -0.275 44.835 45.100 0.016 0.000 0.964 145 G HN 0.863 nan 8.290 nan 0.000 0.540 146 V N 2.193 122.118 119.914 0.018 0.000 2.432 146 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 146 V C -0.004 176.101 176.094 0.017 0.000 1.043 146 V CA -0.460 61.849 62.300 0.016 0.000 0.925 146 V CB 1.157 32.981 31.823 0.003 0.000 0.985 146 V HN 0.555 nan 8.190 nan 0.000 0.466 147 I N 5.587 126.169 120.570 0.020 0.000 2.322 147 I HA 0.278 4.447 4.170 -0.000 0.000 0.292 147 I C 0.433 176.543 176.117 -0.012 0.000 1.060 147 I CA 0.658 61.968 61.300 0.016 0.000 1.309 147 I CB 0.566 38.586 38.000 0.033 0.000 1.415 147 I HN 0.654 nan 8.210 nan 0.000 0.492 148 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 148 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 148 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 148 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481