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 3f6s_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.670 174.600 0.117 0.000 1.055 2 S CA 0.000 58.280 58.200 0.133 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 K N 1.362 121.814 120.400 0.087 0.000 2.235 3 K HA 0.700 5.016 4.320 -0.006 0.000 0.266 3 K C -1.290 175.433 176.600 0.204 0.000 0.980 3 K CA -0.674 55.706 56.287 0.154 0.000 0.849 3 K CB 1.786 34.356 32.500 0.117 0.000 1.098 3 K HN 0.378 nan 8.250 nan 0.000 0.445 4 V N 4.249 124.266 119.914 0.170 0.000 2.448 4 V HA 0.313 4.430 4.120 -0.006 0.000 0.295 4 V C -0.760 175.271 176.094 -0.104 0.000 1.025 4 V CA -1.052 61.264 62.300 0.026 0.000 0.859 4 V CB 1.536 33.342 31.823 -0.027 0.000 0.988 4 V HN 0.569 nan 8.190 nan 0.000 0.431 5 L N 6.675 127.643 121.223 -0.426 0.000 2.272 5 L HA 0.641 4.977 4.340 -0.006 0.000 0.289 5 L C -0.540 176.158 176.870 -0.286 0.000 1.032 5 L CA 0.220 54.698 54.840 -0.603 0.000 0.810 5 L CB 0.986 42.323 42.059 -1.203 0.000 1.205 5 L HN 0.570 nan 8.230 nan 0.000 0.422 6 I N 6.606 127.121 120.570 -0.092 0.000 2.330 6 I HA 0.323 4.490 4.170 -0.006 0.000 0.286 6 I C -0.663 175.557 176.117 0.172 0.000 1.025 6 I CA -0.779 60.581 61.300 0.100 0.000 1.197 6 I CB 1.244 39.373 38.000 0.215 0.000 1.358 6 I HN 0.318 nan 8.210 nan 0.000 0.467 7 V N 6.239 126.217 119.914 0.107 0.000 2.427 7 V HA 0.553 4.670 4.120 -0.006 0.000 0.286 7 V C -0.322 175.956 176.094 0.305 0.000 1.034 7 V CA -0.707 61.660 62.300 0.111 0.000 0.893 7 V CB 0.848 32.736 31.823 0.109 0.000 0.982 7 V HN 0.554 nan 8.190 nan 0.000 0.452 8 F N 1.087 121.173 119.950 0.226 0.000 2.599 8 F HA 0.958 5.483 4.527 -0.004 0.000 0.311 8 F C 0.182 176.113 175.800 0.219 0.000 1.076 8 F CA -1.187 56.926 58.000 0.189 0.000 0.937 8 F CB 1.910 41.030 39.000 0.200 0.000 1.282 8 F HN 0.658 nan 8.300 nan 0.000 0.460 9 G N 0.821 109.831 108.800 0.351 0.000 2.437 9 G HA2 0.501 4.458 3.960 -0.006 0.000 0.315 9 G HA3 0.501 4.458 3.960 -0.006 0.000 0.315 9 G C -1.633 173.451 174.900 0.307 0.000 1.210 9 G CA -0.748 44.524 45.100 0.287 0.000 0.943 9 G HN 0.813 nan 8.290 nan 0.000 0.471 10 S N 1.264 117.173 115.700 0.348 0.000 2.571 10 S HA 0.579 5.045 4.470 -0.006 0.000 0.284 10 S C 0.668 175.396 174.600 0.213 0.000 1.128 10 S CA -0.579 57.800 58.200 0.299 0.000 0.970 10 S CB 1.909 65.295 63.200 0.309 0.000 1.039 10 S HN 0.362 nan 8.310 nan 0.000 0.485 11 S N 1.755 117.582 115.700 0.212 0.000 2.506 11 S HA 0.092 4.558 4.470 -0.006 0.000 0.219 11 S C 1.338 176.018 174.600 0.134 0.000 1.031 11 S CA 0.631 58.886 58.200 0.093 0.000 0.911 11 S CB 0.513 63.626 63.200 -0.145 0.000 0.812 11 S HN 0.913 nan 8.310 nan 0.000 0.497 12 T N -2.221 112.458 114.554 0.207 0.000 3.231 12 T HA 0.487 4.833 4.350 -0.006 0.000 0.292 12 T C 1.158 175.926 174.700 0.113 0.000 1.001 12 T CA 0.696 62.890 62.100 0.156 0.000 0.920 12 T CB 0.491 69.471 68.868 0.187 0.000 1.140 12 T HN 0.410 nan 8.240 nan 0.000 0.525 13 G N 1.954 110.821 108.800 0.112 0.000 2.176 13 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.253 13 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.253 13 G C 0.918 175.834 174.900 0.027 0.000 0.979 13 G CA 0.360 45.499 45.100 0.065 0.000 0.641 13 G HN 0.499 nan 8.290 nan 0.000 0.530 14 N N 0.665 119.395 118.700 0.049 0.000 2.039 14 N HA -0.050 4.686 4.740 -0.006 0.000 0.193 14 N C 2.323 177.834 175.510 0.002 0.000 1.044 14 N CA 2.095 55.157 53.050 0.021 0.000 0.847 14 N CB -0.847 37.656 38.487 0.027 0.000 1.030 14 N HN 0.439 nan 8.380 nan 0.000 0.422 15 T N 0.926 115.502 114.554 0.037 0.000 2.821 15 T HA -0.127 4.219 4.350 -0.006 0.000 0.267 15 T C 1.741 176.403 174.700 -0.064 0.000 1.046 15 T CA 1.148 63.293 62.100 0.075 0.000 1.139 15 T CB -0.174 68.764 68.868 0.118 0.000 0.871 15 T HN 0.390 nan 8.240 nan 0.000 0.454 16 E N 0.956 121.031 120.200 -0.208 0.000 2.070 16 E HA -0.198 4.148 4.350 -0.006 0.000 0.197 16 E C 2.363 178.690 176.600 -0.456 0.000 1.004 16 E CA 1.511 57.498 56.400 -0.689 0.000 0.805 16 E CB -0.272 29.240 29.700 -0.312 0.000 0.744 16 E HN 0.374 nan 8.360 nan 0.000 0.451 17 S N -0.056 115.519 115.700 -0.208 0.000 2.359 17 S HA -0.206 4.260 4.470 -0.006 0.000 0.222 17 S C 1.989 176.497 174.600 -0.154 0.000 1.038 17 S CA 1.781 59.897 58.200 -0.140 0.000 1.051 17 S CB -0.485 62.671 63.200 -0.073 0.000 0.944 17 S HN 0.404 nan 8.310 nan 0.000 0.433 18 I N 1.899 122.385 120.570 -0.140 0.000 2.194 18 I HA -0.239 3.927 4.170 -0.006 0.000 0.246 18 I C 2.822 178.751 176.117 -0.313 0.000 1.093 18 I CA 1.305 62.486 61.300 -0.198 0.000 1.355 18 I CB -0.683 37.213 38.000 -0.173 0.000 1.046 18 I HN 0.414 nan 8.210 nan 0.000 0.413 19 A N 0.394 123.044 122.820 -0.283 0.000 1.933 19 A HA -0.254 4.062 4.320 -0.006 0.000 0.218 19 A C 2.272 179.756 177.584 -0.167 0.000 1.175 19 A CA 1.680 53.578 52.037 -0.231 0.000 0.628 19 A CB -0.577 18.317 19.000 -0.177 0.000 0.814 19 A HN 0.510 nan 8.150 nan 0.000 0.444 20 Q N -0.791 118.899 119.800 -0.182 0.000 2.046 20 Q HA -0.178 4.158 4.340 -0.006 0.000 0.200 20 Q C 2.196 178.149 176.000 -0.078 0.000 0.975 20 Q CA 1.566 57.311 55.803 -0.097 0.000 0.836 20 Q CB -0.205 28.481 28.738 -0.086 0.000 0.896 20 Q HN 0.432 nan 8.270 nan 0.000 0.428 21 K N 1.324 121.664 120.400 -0.100 0.000 2.009 21 K HA -0.128 4.188 4.320 -0.006 0.000 0.210 21 K C 1.820 178.375 176.600 -0.075 0.000 1.049 21 K CA 1.384 57.624 56.287 -0.079 0.000 0.929 21 K CB -0.597 31.851 32.500 -0.087 0.000 0.714 21 K HN 0.157 nan 8.250 nan 0.000 0.440 22 L N 0.523 121.675 121.223 -0.119 0.000 1.990 22 L HA -0.225 4.112 4.340 -0.006 0.000 0.213 22 L C 2.589 179.432 176.870 -0.044 0.000 1.072 22 L CA 2.044 56.828 54.840 -0.094 0.000 0.755 22 L CB -0.611 41.344 42.059 -0.173 0.000 0.889 22 L HN 0.411 nan 8.230 nan 0.000 0.432 23 E N 0.299 120.479 120.200 -0.034 0.000 2.114 23 E HA -0.326 4.020 4.350 -0.006 0.000 0.199 23 E C 2.090 178.696 176.600 0.009 0.000 1.008 23 E CA 1.867 58.270 56.400 0.005 0.000 0.810 23 E CB -0.061 29.651 29.700 0.021 0.000 0.739 23 E HN 0.493 nan 8.360 nan 0.000 0.456 24 E N 0.269 120.466 120.200 -0.006 0.000 2.017 24 E HA -0.216 4.130 4.350 -0.006 0.000 0.193 24 E C 2.340 178.942 176.600 0.003 0.000 0.997 24 E CA 1.332 57.731 56.400 -0.002 0.000 0.804 24 E CB -0.165 29.529 29.700 -0.011 0.000 0.757 24 E HN 0.366 nan 8.360 nan 0.000 0.448 25 L N 0.570 121.791 121.223 -0.003 0.000 2.046 25 L HA -0.189 4.147 4.340 -0.006 0.000 0.208 25 L C 2.594 179.477 176.870 0.022 0.000 1.077 25 L CA 0.973 55.815 54.840 0.003 0.000 0.747 25 L CB -0.280 41.776 42.059 -0.005 0.000 0.896 25 L HN 0.274 nan 8.230 nan 0.000 0.432 26 I N -0.592 119.996 120.570 0.031 0.000 2.500 26 I HA -0.166 4.000 4.170 -0.006 0.000 0.252 26 I C 2.672 178.863 176.117 0.122 0.000 1.142 26 I CA 0.787 62.135 61.300 0.079 0.000 1.451 26 I CB -0.283 37.744 38.000 0.045 0.000 1.093 26 I HN 0.154 nan 8.210 nan 0.000 0.430 27 A N 0.724 123.585 122.820 0.069 0.000 1.968 27 A HA -0.030 4.286 4.320 -0.006 0.000 0.217 27 A C 2.459 180.050 177.584 0.012 0.000 1.169 27 A CA 1.399 53.466 52.037 0.050 0.000 0.638 27 A CB -0.594 18.429 19.000 0.037 0.000 0.812 27 A HN 0.383 nan 8.150 nan 0.000 0.446 28 A N -0.599 122.227 122.820 0.010 0.000 2.172 28 A HA 0.206 4.522 4.320 -0.006 0.000 0.216 28 A C 2.021 179.591 177.584 -0.024 0.000 1.154 28 A CA 1.433 53.465 52.037 -0.008 0.000 0.701 28 A CB -0.824 18.175 19.000 -0.002 0.000 0.789 28 A HN 0.691 nan 8.150 nan 0.000 0.465 29 G N -2.139 106.653 108.800 -0.013 0.000 2.985 29 G HA2 0.371 4.327 3.960 -0.006 0.000 0.209 29 G HA3 0.371 4.327 3.960 -0.006 0.000 0.209 29 G C 1.047 175.779 174.900 -0.280 0.000 1.165 29 G CA 0.486 45.556 45.100 -0.050 0.000 0.776 29 G HN 1.556 nan 8.290 nan 0.000 0.541 30 G N -0.660 107.988 108.800 -0.254 0.000 2.179 30 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.220 30 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.220 30 G C 0.140 174.834 174.900 -0.343 0.000 0.990 30 G CA -0.091 44.823 45.100 -0.310 0.000 0.646 30 G HN 0.585 nan 8.290 nan 0.000 0.517 31 H N 0.419 119.492 119.070 0.005 0.000 2.496 31 H HA 0.577 5.130 4.556 -0.006 0.000 0.342 31 H C -0.210 175.131 175.328 0.022 0.000 1.170 31 H CA -0.394 55.662 56.048 0.012 0.000 1.274 31 H CB 1.310 31.079 29.762 0.011 0.000 1.538 31 H HN 0.233 nan 8.280 nan 0.000 0.542 32 E N 1.127 121.427 120.200 0.166 0.000 2.259 32 E HA 0.283 4.629 4.350 -0.006 0.000 0.281 32 E C -0.741 175.941 176.600 0.137 0.000 1.037 32 E CA -0.296 56.175 56.400 0.119 0.000 0.854 32 E CB 0.915 30.672 29.700 0.095 0.000 1.051 32 E HN 0.208 nan 8.360 nan 0.000 0.409 33 V N 3.066 123.049 119.914 0.115 0.000 2.555 33 V HA 0.475 4.591 4.120 -0.006 0.000 0.302 33 V C -0.023 176.138 176.094 0.112 0.000 1.038 33 V CA -0.838 61.524 62.300 0.104 0.000 0.887 33 V CB 2.231 34.099 31.823 0.075 0.000 0.991 33 V HN 0.614 nan 8.190 nan 0.000 0.434 34 T N 5.315 119.935 114.554 0.109 0.000 2.807 34 T HA 0.573 4.920 4.350 -0.006 0.000 0.279 34 T C -0.960 173.773 174.700 0.054 0.000 0.993 34 T CA -0.311 61.850 62.100 0.102 0.000 0.970 34 T CB 1.328 70.301 68.868 0.175 0.000 0.950 34 T HN 0.331 nan 8.240 nan 0.000 0.441 35 L N 4.487 125.769 121.223 0.098 0.000 2.296 35 L HA 0.644 4.980 4.340 -0.006 0.000 0.286 35 L C -1.015 175.939 176.870 0.139 0.000 1.023 35 L CA -0.816 54.124 54.840 0.167 0.000 0.812 35 L CB 1.022 43.206 42.059 0.208 0.000 1.223 35 L HN 0.565 nan 8.230 nan 0.000 0.421 36 L N 5.047 126.324 121.223 0.089 0.000 2.438 36 L HA 0.449 4.785 4.340 -0.006 0.000 0.270 36 L C -0.631 175.989 176.870 -0.415 0.000 0.972 36 L CA -0.523 54.272 54.840 -0.076 0.000 0.831 36 L CB 1.823 43.836 42.059 -0.076 0.000 1.273 36 L HN 0.624 nan 8.230 nan 0.000 0.405 37 N N 2.615 121.031 118.700 -0.473 0.000 2.497 37 N HA 0.149 4.886 4.740 -0.006 0.000 0.271 37 N C 0.670 175.949 175.510 -0.386 0.000 1.142 37 N CA 0.531 53.124 53.050 -0.761 0.000 0.965 37 N CB 2.107 40.381 38.487 -0.354 0.000 1.077 37 N HN 0.798 nan 8.380 nan 0.000 0.462 38 A N 3.696 126.313 122.820 -0.339 0.000 2.067 38 A HA -0.042 4.275 4.320 -0.006 0.000 0.219 38 A C 1.931 179.465 177.584 -0.082 0.000 1.158 38 A CA 1.586 53.553 52.037 -0.117 0.000 0.661 38 A CB -0.475 18.539 19.000 0.022 0.000 0.801 38 A HN 0.761 nan 8.150 nan 0.000 0.452 39 A N -0.576 122.193 122.820 -0.086 0.000 2.121 39 A HA -0.069 4.247 4.320 -0.006 0.000 0.218 39 A C 1.358 178.914 177.584 -0.046 0.000 1.154 39 A CA 1.517 53.524 52.037 -0.049 0.000 0.679 39 A CB -0.174 18.807 19.000 -0.031 0.000 0.795 39 A HN 0.451 nan 8.150 nan 0.000 0.458 40 D N -0.809 119.553 120.400 -0.064 0.000 2.433 40 D HA 0.313 4.949 4.640 -0.006 0.000 0.211 40 D C 0.542 176.820 176.300 -0.038 0.000 1.114 40 D CA 0.546 54.520 54.000 -0.043 0.000 0.837 40 D CB 0.325 41.101 40.800 -0.041 0.000 0.984 40 D HN 0.366 nan 8.370 nan 0.000 0.505 41 A N 0.666 123.457 122.820 -0.048 0.000 2.331 41 A HA 0.513 4.829 4.320 -0.006 0.000 0.283 41 A C 0.203 177.774 177.584 -0.022 0.000 1.142 41 A CA -0.238 51.779 52.037 -0.033 0.000 0.812 41 A CB 0.731 19.707 19.000 -0.040 0.000 1.074 41 A HN -0.070 nan 8.150 nan 0.000 0.497 42 S N 1.546 117.240 115.700 -0.010 0.000 2.433 42 S HA 0.451 4.917 4.470 -0.006 0.000 0.310 42 S C 1.304 175.902 174.600 -0.003 0.000 1.097 42 S CA -0.053 58.142 58.200 -0.008 0.000 1.103 42 S CB 1.566 64.764 63.200 -0.004 0.000 0.992 42 S HN 1.084 nan 8.310 nan 0.000 0.469 43 A N 2.536 125.351 122.820 -0.008 0.000 1.917 43 A HA -0.104 4.212 4.320 -0.006 0.000 0.219 43 A C 1.135 178.717 177.584 -0.004 0.000 1.182 43 A CA 1.204 53.239 52.037 -0.005 0.000 0.633 43 A CB -0.555 18.441 19.000 -0.007 0.000 0.819 43 A HN 0.736 nan 8.150 nan 0.000 0.448 44 E N 1.130 121.326 120.200 -0.005 0.000 2.757 44 E HA -0.036 4.310 4.350 -0.006 0.000 0.238 44 E C 0.109 176.710 176.600 0.003 0.000 1.057 44 E CA 0.660 57.057 56.400 -0.004 0.000 0.952 44 E CB -0.672 29.025 29.700 -0.005 0.000 0.934 44 E HN 0.381 nan 8.360 nan 0.000 0.518 45 N N 2.591 121.293 118.700 0.002 0.000 2.753 45 N HA -0.259 4.478 4.740 -0.006 0.000 0.251 45 N C 0.696 176.227 175.510 0.035 0.000 1.097 45 N CA 0.915 53.972 53.050 0.012 0.000 0.786 45 N CB -1.324 37.168 38.487 0.008 0.000 1.137 45 N HN 0.513 nan 8.380 nan 0.000 0.566 46 L N 0.232 121.476 121.223 0.035 0.000 2.129 46 L HA -0.075 4.261 4.340 -0.006 0.000 0.212 46 L C 2.019 178.969 176.870 0.133 0.000 1.087 46 L CA 2.594 57.472 54.840 0.063 0.000 0.757 46 L CB -0.350 41.726 42.059 0.029 0.000 0.896 46 L HN 0.337 nan 8.230 nan 0.000 0.434 47 A N -1.858 121.027 122.820 0.108 0.000 2.251 47 A HA 0.064 4.380 4.320 -0.006 0.000 0.209 47 A C 0.417 178.124 177.584 0.206 0.000 1.187 47 A CA -0.130 52.017 52.037 0.183 0.000 0.823 47 A CB -0.691 18.351 19.000 0.072 0.000 0.846 47 A HN 0.414 nan 8.150 nan 0.000 0.486 48 D N 0.273 120.732 120.400 0.100 0.000 2.581 48 D HA 0.345 4.981 4.640 -0.006 0.000 0.238 48 D C 1.366 177.599 176.300 -0.111 0.000 1.145 48 D CA 1.932 55.936 54.000 0.007 0.000 0.866 48 D CB 0.229 41.022 40.800 -0.011 0.000 1.151 48 D HN 0.457 nan 8.370 nan 0.000 0.500 49 G N 1.720 110.440 108.800 -0.133 0.000 2.234 49 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.235 49 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.235 49 G C 0.022 174.740 174.900 -0.303 0.000 0.997 49 G CA -0.291 44.654 45.100 -0.258 0.000 0.623 49 G HN 0.485 nan 8.290 nan 0.000 0.514 50 Y N 1.409 121.697 120.300 -0.021 0.000 2.310 50 Y HA 0.454 5.001 4.550 -0.005 0.000 0.326 50 Y C 1.357 177.239 175.900 -0.031 0.000 1.151 50 Y CA -0.252 57.831 58.100 -0.028 0.000 1.195 50 Y CB 1.019 39.455 38.460 -0.040 0.000 1.210 50 Y HN 0.013 nan 8.280 nan 0.000 0.483 51 D N 1.591 122.068 120.400 0.129 0.000 2.183 51 D HA 0.104 4.740 4.640 -0.006 0.000 0.205 51 D C 0.158 176.479 176.300 0.034 0.000 0.962 51 D CA 0.819 54.850 54.000 0.052 0.000 0.849 51 D CB 0.423 41.236 40.800 0.021 0.000 0.978 51 D HN 0.522 nan 8.370 nan 0.000 0.488 52 A N 0.380 123.219 122.820 0.031 0.000 2.475 52 A HA 0.567 4.883 4.320 -0.006 0.000 0.301 52 A C -1.090 176.444 177.584 -0.084 0.000 1.059 52 A CA -0.497 51.524 52.037 -0.026 0.000 0.710 52 A CB 2.291 21.253 19.000 -0.063 0.000 1.288 52 A HN -0.087 nan 8.150 nan 0.000 0.408 53 V N 2.562 122.391 119.914 -0.143 0.000 2.483 53 V HA 0.419 4.535 4.120 -0.006 0.000 0.297 53 V C -0.668 175.216 176.094 -0.350 0.000 1.027 53 V CA -0.276 61.819 62.300 -0.341 0.000 0.855 53 V CB 1.390 32.918 31.823 -0.493 0.000 0.995 53 V HN 0.736 nan 8.190 nan 0.000 0.424 54 L N 5.122 126.193 121.223 -0.253 0.000 2.296 54 L HA 0.608 4.944 4.340 -0.006 0.000 0.286 54 L C -0.991 175.856 176.870 -0.039 0.000 1.023 54 L CA -0.250 54.615 54.840 0.041 0.000 0.812 54 L CB 1.213 43.480 42.059 0.347 0.000 1.223 54 L HN 0.459 nan 8.230 nan 0.000 0.421 55 F N 1.094 121.179 119.950 0.226 0.000 2.385 55 F HA 0.539 5.066 4.527 0.001 0.000 0.360 55 F C 0.982 176.412 175.800 -0.617 0.000 1.122 55 F CA -0.554 57.494 58.000 0.080 0.000 1.090 55 F CB 1.796 40.988 39.000 0.320 0.000 1.150 55 F HN 0.457 nan 8.300 nan 0.000 0.472 56 G N 1.645 110.049 108.800 -0.661 0.000 2.356 56 G HA2 0.500 4.457 3.960 -0.006 0.000 0.322 56 G HA3 0.500 4.457 3.960 -0.006 0.000 0.322 56 G C -1.755 172.710 174.900 -0.726 0.000 1.125 56 G CA -0.537 43.758 45.100 -1.343 0.000 0.885 56 G HN 0.823 nan 8.290 nan 0.000 0.467 57 C N 2.618 121.477 119.300 -0.734 0.000 2.817 57 C HA 0.647 5.103 4.460 -0.006 0.000 0.385 57 C C 0.404 175.176 174.990 -0.363 0.000 1.050 57 C CA -0.676 57.959 59.018 -0.639 0.000 1.245 57 C CB 0.123 27.114 27.740 -1.248 0.000 1.706 57 C HN 1.079 nan 8.230 nan 0.000 0.488 58 S N 4.435 120.056 115.700 -0.130 0.000 2.614 58 S HA 0.737 5.203 4.470 -0.006 0.000 0.265 58 S C 0.141 174.627 174.600 -0.190 0.000 1.303 58 S CA 0.033 58.160 58.200 -0.122 0.000 1.000 58 S CB 1.365 64.611 63.200 0.078 0.000 0.935 58 S HN 1.787 nan 8.310 nan 0.000 0.551 59 A N 1.177 123.720 122.820 -0.462 0.000 2.290 59 A HA 0.624 4.940 4.320 -0.006 0.000 0.310 59 A C -1.185 175.916 177.584 -0.805 0.000 1.202 59 A CA -0.846 50.914 52.037 -0.460 0.000 0.837 59 A CB -0.081 18.675 19.000 -0.405 0.000 1.139 59 A HN 0.870 nan 8.150 nan 0.000 0.509 60 W N 2.261 123.447 121.300 -0.189 0.000 2.451 60 W HA 0.442 5.099 4.660 -0.006 0.000 0.285 60 W C 1.054 177.493 176.519 -0.135 0.000 1.024 60 W CA -0.173 57.065 57.345 -0.177 0.000 1.421 60 W CB 1.337 30.727 29.460 -0.117 0.000 1.319 60 W HN 0.907 nan 8.180 nan 0.000 0.366 61 G N 1.670 110.457 108.800 -0.021 0.000 2.442 61 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.219 61 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.219 61 G C 1.120 176.075 174.900 0.092 0.000 1.141 61 G CA 0.939 46.066 45.100 0.046 0.000 0.763 61 G HN 0.209 nan 8.290 nan 0.000 0.554 62 M N -0.083 119.588 119.600 0.118 0.000 1.981 62 M HA 0.248 4.724 4.480 -0.006 0.000 0.168 62 M C 1.922 178.268 176.300 0.076 0.000 1.029 62 M CA -0.157 55.206 55.300 0.105 0.000 1.327 62 M CB -1.002 31.670 32.600 0.120 0.000 0.947 62 M HN 0.281 nan 8.290 nan 0.000 0.663 63 E N 0.392 120.626 120.200 0.057 0.000 2.434 63 E HA -0.262 4.085 4.350 -0.006 0.000 0.245 63 E C -0.269 176.342 176.600 0.019 0.000 1.097 63 E CA 1.924 58.341 56.400 0.028 0.000 1.123 63 E CB -0.515 29.191 29.700 0.010 0.000 0.977 63 E HN 0.545 nan 8.360 nan 0.000 0.480 64 D N 0.559 120.971 120.400 0.020 0.000 2.425 64 D HA 0.048 4.685 4.640 -0.006 0.000 0.247 64 D C 0.039 176.352 176.300 0.023 0.000 1.147 64 D CA 0.141 54.146 54.000 0.008 0.000 0.879 64 D CB 0.454 41.247 40.800 -0.011 0.000 1.179 64 D HN 0.107 nan 8.370 nan 0.000 0.456 65 L N 2.360 123.587 121.223 0.007 0.000 2.985 65 L HA -0.104 4.232 4.340 -0.006 0.000 0.292 65 L C 1.488 178.351 176.870 -0.012 0.000 1.329 65 L CA 0.230 55.070 54.840 -0.001 0.000 1.201 65 L CB -1.201 40.857 42.059 -0.001 0.000 1.455 65 L HN 0.574 nan 8.230 nan 0.000 0.432 66 E N 0.567 120.764 120.200 -0.005 0.000 4.361 66 E HA -0.325 4.021 4.350 -0.006 0.000 0.215 66 E C 0.425 177.019 176.600 -0.010 0.000 0.799 66 E CA 1.930 58.319 56.400 -0.019 0.000 1.186 66 E CB -0.193 29.462 29.700 -0.076 0.000 1.631 66 E HN 0.682 nan 8.360 nan 0.000 0.381 67 M N 0.162 119.755 119.600 -0.012 0.000 2.573 67 M HA 0.207 4.684 4.480 -0.006 0.000 0.309 67 M C 0.181 176.546 176.300 0.109 0.000 1.202 67 M CA -0.650 54.652 55.300 0.004 0.000 0.975 67 M CB 1.419 33.993 32.600 -0.044 0.000 1.600 67 M HN -0.050 nan 8.290 nan 0.000 0.479 68 Q N 1.515 121.416 119.800 0.170 0.000 2.315 68 Q HA -0.080 4.256 4.340 -0.006 0.000 0.289 68 Q C -0.041 175.984 176.000 0.041 0.000 1.044 68 Q CA 0.525 56.392 55.803 0.107 0.000 0.920 68 Q CB 0.815 29.660 28.738 0.178 0.000 1.214 68 Q HN 0.640 nan 8.270 nan 0.000 0.392 69 D N 2.795 123.150 120.400 -0.075 0.000 2.269 69 D HA -0.239 4.398 4.640 -0.006 0.000 0.191 69 D C 0.980 177.283 176.300 0.006 0.000 1.007 69 D CA 2.071 56.038 54.000 -0.055 0.000 0.855 69 D CB 0.128 40.864 40.800 -0.107 0.000 0.979 69 D HN 0.625 nan 8.370 nan 0.000 0.452 70 D N -0.952 119.461 120.400 0.022 0.000 2.218 70 D HA -0.149 4.488 4.640 -0.006 0.000 0.204 70 D C 1.950 178.289 176.300 0.065 0.000 0.976 70 D CA 0.369 54.387 54.000 0.029 0.000 0.853 70 D CB -0.334 40.480 40.800 0.024 0.000 0.939 70 D HN 0.269 nan 8.370 nan 0.000 0.481 71 F N 1.158 121.103 119.950 -0.008 0.000 2.416 71 F HA 0.004 4.526 4.527 -0.009 0.000 0.296 71 F C 1.980 177.787 175.800 0.011 0.000 1.099 71 F CA 0.206 58.213 58.000 0.011 0.000 1.427 71 F CB 0.171 39.163 39.000 -0.012 0.000 1.079 71 F HN -0.146 nan 8.300 nan 0.000 0.536 72 L N -0.511 120.782 121.223 0.118 0.000 2.072 72 L HA -0.139 4.198 4.340 -0.006 0.000 0.205 72 L C 2.196 179.073 176.870 0.011 0.000 1.079 72 L CA 1.870 56.753 54.840 0.073 0.000 0.752 72 L CB -1.094 40.994 42.059 0.048 0.000 0.906 72 L HN 0.085 nan 8.230 nan 0.000 0.436 73 S N 0.529 116.218 115.700 -0.018 0.000 2.383 73 S HA -0.203 4.263 4.470 -0.006 0.000 0.229 73 S C 1.784 176.342 174.600 -0.070 0.000 1.030 73 S CA 1.582 59.759 58.200 -0.038 0.000 1.002 73 S CB -0.393 62.786 63.200 -0.034 0.000 0.829 73 S HN 0.427 nan 8.310 nan 0.000 0.467 74 L N 0.614 121.757 121.223 -0.134 0.000 2.095 74 L HA 0.247 4.583 4.340 -0.006 0.000 0.204 74 L C 1.867 178.656 176.870 -0.136 0.000 1.080 74 L CA 1.379 56.124 54.840 -0.158 0.000 0.759 74 L CB -0.908 40.999 42.059 -0.253 0.000 0.914 74 L HN 0.263 nan 8.230 nan 0.000 0.439 75 F N 0.956 120.592 119.950 -0.523 0.000 2.171 75 F HA -0.174 4.331 4.527 -0.036 0.000 0.300 75 F C 2.196 177.752 175.800 -0.406 0.000 1.090 75 F CA 1.756 59.316 58.000 -0.734 0.000 1.293 75 F CB -0.179 38.401 39.000 -0.699 0.000 1.013 75 F HN 0.249 nan 8.300 nan 0.000 0.486 76 E N -0.271 119.803 120.200 -0.209 0.000 2.478 76 E HA -0.121 4.225 4.350 -0.006 0.000 0.198 76 E C 0.838 177.340 176.600 -0.164 0.000 1.046 76 E CA 0.621 56.898 56.400 -0.204 0.000 0.870 76 E CB -0.113 29.543 29.700 -0.072 0.000 0.818 76 E HN 0.570 nan 8.360 nan 0.000 0.527 77 E N -0.430 119.706 120.200 -0.107 0.000 2.685 77 E HA 0.045 4.391 4.350 -0.006 0.000 0.208 77 E C 0.299 176.913 176.600 0.023 0.000 0.996 77 E CA -0.302 56.071 56.400 -0.045 0.000 1.054 77 E CB 0.284 29.966 29.700 -0.029 0.000 1.075 77 E HN 0.133 nan 8.360 nan 0.000 0.460 78 F N 2.624 122.392 119.950 -0.305 0.000 2.202 78 F HA -0.194 4.336 4.527 0.005 0.000 0.301 78 F C 2.026 177.727 175.800 -0.165 0.000 1.082 78 F CA 1.749 59.577 58.000 -0.287 0.000 1.313 78 F CB -0.132 38.587 39.000 -0.469 0.000 1.024 78 F HN 0.203 nan 8.300 nan 0.000 0.495 79 D N -0.988 119.411 120.400 -0.002 0.000 2.363 79 D HA -0.109 4.528 4.640 -0.006 0.000 0.226 79 D C 1.662 177.942 176.300 -0.034 0.000 1.020 79 D CA 0.560 54.542 54.000 -0.029 0.000 0.892 79 D CB -0.586 40.195 40.800 -0.031 0.000 0.900 79 D HN 0.256 nan 8.370 nan 0.000 0.531 80 R N -0.231 120.249 120.500 -0.034 0.000 2.290 80 R HA 0.320 4.657 4.340 -0.006 0.000 0.197 80 R C 1.926 178.207 176.300 -0.031 0.000 0.913 80 R CA -0.060 56.023 56.100 -0.028 0.000 1.040 80 R CB 0.254 30.541 30.300 -0.022 0.000 0.992 80 R HN 0.266 nan 8.270 nan 0.000 0.500 81 I N 0.175 120.711 120.570 -0.056 0.000 2.353 81 I HA -0.031 4.135 4.170 -0.006 0.000 0.248 81 I C 0.984 177.082 176.117 -0.031 0.000 1.119 81 I CA 1.162 62.428 61.300 -0.056 0.000 1.417 81 I CB -0.005 37.918 38.000 -0.127 0.000 1.078 81 I HN 0.358 nan 8.210 nan 0.000 0.421 82 G N 0.920 109.698 108.800 -0.037 0.000 2.309 82 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.183 82 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.183 82 G C 0.422 175.314 174.900 -0.012 0.000 1.063 82 G CA -0.345 44.745 45.100 -0.016 0.000 0.768 82 G HN 0.260 nan 8.290 nan 0.000 0.490 83 L N -0.021 121.184 121.223 -0.031 0.000 2.446 83 L HA 0.350 4.686 4.340 -0.006 0.000 0.219 83 L C 2.136 179.009 176.870 0.006 0.000 1.116 83 L CA 0.660 55.491 54.840 -0.016 0.000 0.844 83 L CB -0.010 42.019 42.059 -0.050 0.000 0.970 83 L HN 0.606 nan 8.230 nan 0.000 0.457 84 A N 0.453 123.274 122.820 0.002 0.000 2.537 84 A HA 0.334 4.650 4.320 -0.006 0.000 0.260 84 A C 1.421 179.012 177.584 0.012 0.000 1.082 84 A CA 0.832 52.874 52.037 0.008 0.000 0.765 84 A CB -0.536 18.466 19.000 0.004 0.000 1.019 84 A HN 0.598 nan 8.150 nan 0.000 0.507 85 G N 2.492 111.302 108.800 0.017 0.000 2.199 85 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.254 85 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.254 85 G C 0.430 175.342 174.900 0.019 0.000 0.982 85 G CA 0.524 45.633 45.100 0.016 0.000 0.632 85 G HN 0.913 nan 8.290 nan 0.000 0.529 86 R N 0.280 120.795 120.500 0.024 0.000 2.573 86 R HA 0.589 4.925 4.340 -0.006 0.000 0.272 86 R C 0.087 176.406 176.300 0.031 0.000 1.009 86 R CA -0.646 55.470 56.100 0.027 0.000 1.059 86 R CB 0.863 31.182 30.300 0.031 0.000 1.112 86 R HN 0.162 nan 8.270 nan 0.000 0.517 87 K N 0.911 121.324 120.400 0.021 0.000 2.205 87 K HA 0.392 4.708 4.320 -0.006 0.000 0.279 87 K C -0.738 175.882 176.600 0.033 0.000 1.027 87 K CA -0.416 55.883 56.287 0.021 0.000 0.932 87 K CB 1.473 33.969 32.500 -0.006 0.000 1.032 87 K HN 0.144 nan 8.250 nan 0.000 0.466 88 V N 1.040 120.999 119.914 0.075 0.000 3.007 88 V HA 0.800 4.916 4.120 -0.006 0.000 0.311 88 V C -1.084 175.114 176.094 0.173 0.000 1.120 88 V CA -0.811 61.572 62.300 0.138 0.000 0.980 88 V CB 2.015 33.991 31.823 0.255 0.000 1.033 88 V HN 0.960 nan 8.190 nan 0.000 0.429 89 A N 2.009 124.982 122.820 0.255 0.000 2.606 89 A HA 1.032 5.348 4.320 -0.006 0.000 0.293 89 A C -0.999 176.897 177.584 0.521 0.000 1.082 89 A CA -0.113 52.139 52.037 0.359 0.000 0.685 89 A CB 1.945 21.105 19.000 0.266 0.000 1.284 89 A HN 1.798 nan 8.150 nan 0.000 0.408 90 A N 0.271 123.396 122.820 0.508 0.000 2.435 90 A HA 0.970 5.286 4.320 -0.006 0.000 0.304 90 A C -0.884 176.726 177.584 0.043 0.000 1.064 90 A CA -0.455 51.748 52.037 0.276 0.000 0.727 90 A CB 0.801 19.887 19.000 0.143 0.000 1.284 90 A HN 2.008 nan 8.150 nan 0.000 0.415 91 F N -0.934 118.874 119.950 -0.236 0.000 2.631 91 F HA 0.933 5.461 4.527 0.001 0.000 0.308 91 F C -0.322 175.288 175.800 -0.316 0.000 1.097 91 F CA -0.705 57.008 58.000 -0.478 0.000 0.952 91 F CB 1.395 39.934 39.000 -0.768 0.000 1.307 91 F HN 1.045 nan 8.300 nan 0.000 0.450 92 A N 0.965 123.671 122.820 -0.189 0.000 2.594 92 A HA 0.804 5.121 4.320 -0.006 0.000 0.291 92 A C -1.526 175.971 177.584 -0.145 0.000 1.105 92 A CA -0.675 51.216 52.037 -0.242 0.000 0.694 92 A CB 1.500 20.280 19.000 -0.367 0.000 1.291 92 A HN 1.057 nan 8.150 nan 0.000 0.410 93 S N -1.122 114.494 115.700 -0.140 0.000 2.503 93 S HA 0.848 5.314 4.470 -0.006 0.000 0.301 93 S C 0.121 174.607 174.600 -0.190 0.000 1.087 93 S CA 0.346 58.481 58.200 -0.107 0.000 1.042 93 S CB 1.399 64.573 63.200 -0.044 0.000 1.043 93 S HN 2.081 nan 8.310 nan 0.000 0.489 94 G N 1.827 110.566 108.800 -0.100 0.000 2.664 94 G HA2 0.492 4.449 3.960 -0.006 0.000 0.303 94 G HA3 0.492 4.449 3.960 -0.006 0.000 0.303 94 G C -2.137 172.850 174.900 0.144 0.000 1.243 94 G CA -0.373 44.665 45.100 -0.104 0.000 0.826 94 G HN 0.597 nan 8.290 nan 0.000 0.498 95 D N -0.729 119.834 120.400 0.271 0.000 2.890 95 D HA 0.267 4.904 4.640 -0.006 0.000 0.233 95 D C 0.887 177.297 176.300 0.182 0.000 1.306 95 D CA -0.454 53.686 54.000 0.233 0.000 0.929 95 D CB 2.178 43.145 40.800 0.278 0.000 1.512 95 D HN 0.206 nan 8.370 nan 0.000 0.568 96 Q N 1.712 121.363 119.800 -0.249 0.000 2.297 96 Q HA -0.133 4.203 4.340 -0.006 0.000 0.208 96 Q C 0.608 176.507 176.000 -0.168 0.000 0.981 96 Q CA 1.040 56.578 55.803 -0.442 0.000 0.876 96 Q CB 0.341 28.770 28.738 -0.515 0.000 0.921 96 Q HN 0.645 nan 8.270 nan 0.000 0.446 97 E N -0.511 119.627 120.200 -0.103 0.000 2.511 97 E HA -0.032 4.314 4.350 -0.006 0.000 0.196 97 E C -0.465 175.971 176.600 -0.274 0.000 1.066 97 E CA -0.005 56.285 56.400 -0.184 0.000 0.871 97 E CB 0.189 29.756 29.700 -0.222 0.000 0.863 97 E HN 0.273 nan 8.360 nan 0.000 0.520 98 Y N 0.450 120.710 120.300 -0.068 0.000 2.419 98 Y HA 0.074 4.623 4.550 -0.002 0.000 0.328 98 Y C 1.538 177.388 175.900 -0.083 0.000 1.162 98 Y CA -0.488 57.581 58.100 -0.053 0.000 1.174 98 Y CB 1.101 39.548 38.460 -0.021 0.000 1.228 98 Y HN -0.137 nan 8.280 nan 0.000 0.473 99 E N 0.804 121.002 120.200 -0.003 0.000 2.058 99 E HA -0.205 4.142 4.350 -0.006 0.000 0.194 99 E C -0.531 175.877 176.600 -0.320 0.000 0.997 99 E CA 1.229 57.480 56.400 -0.248 0.000 0.801 99 E CB 0.004 29.442 29.700 -0.436 0.000 0.746 99 E HN 0.704 nan 8.360 nan 0.000 0.450 100 H N -0.785 118.357 119.070 0.120 0.000 2.673 100 H HA 0.191 4.745 4.556 -0.003 0.000 0.293 100 H C -1.198 174.197 175.328 0.111 0.000 1.065 100 H CA -0.829 55.271 56.048 0.086 0.000 1.236 100 H CB 0.470 30.248 29.762 0.027 0.000 1.389 100 H HN 0.045 nan 8.280 nan 0.000 0.481 101 F N 3.072 123.051 119.950 0.048 0.000 2.444 101 F HA 0.170 4.695 4.527 -0.004 0.000 0.360 101 F C 0.276 176.051 175.800 -0.042 0.000 1.106 101 F CA -1.087 56.908 58.000 -0.009 0.000 1.170 101 F CB -0.079 38.914 39.000 -0.011 0.000 1.113 101 F HN 0.787 nan 8.300 nan 0.000 0.521 102 C N 4.859 123.823 119.300 -0.561 0.000 4.028 102 C HA -0.203 4.254 4.460 -0.006 0.000 0.300 102 C C 2.097 176.868 174.990 -0.366 0.000 1.399 102 C CA 0.666 59.322 59.018 -0.604 0.000 2.051 102 C CB -2.522 24.647 27.740 -0.952 0.000 1.318 102 C HN 1.170 nan 8.230 nan 0.000 0.696 103 G N 0.042 108.708 108.800 -0.224 0.000 2.479 103 G HA2 0.027 3.983 3.960 -0.006 0.000 0.220 103 G HA3 0.027 3.983 3.960 -0.006 0.000 0.220 103 G C 1.541 176.303 174.900 -0.230 0.000 1.115 103 G CA 0.898 45.895 45.100 -0.172 0.000 0.757 103 G HN 1.116 nan 8.290 nan 0.000 0.560 104 A N 0.094 122.735 122.820 -0.297 0.000 2.015 104 A HA 0.142 4.459 4.320 -0.006 0.000 0.219 104 A C 2.549 179.932 177.584 -0.335 0.000 1.163 104 A CA 1.512 53.320 52.037 -0.380 0.000 0.646 104 A CB -0.334 18.381 19.000 -0.474 0.000 0.806 104 A HN 0.242 nan 8.150 nan 0.000 0.448 105 V N 1.274 121.019 119.914 -0.281 0.000 2.220 105 V HA -0.197 3.919 4.120 -0.006 0.000 0.246 105 V C -0.012 176.020 176.094 -0.104 0.000 1.049 105 V CA 2.544 64.727 62.300 -0.195 0.000 1.003 105 V CB -1.738 29.972 31.823 -0.188 0.000 0.634 105 V HN 0.441 nan 8.190 nan 0.000 0.444 106 P HA -0.152 nan 4.420 nan 0.000 0.219 106 P C 1.487 178.771 177.300 -0.026 0.000 1.146 106 P CA 2.190 65.268 63.100 -0.036 0.000 0.808 106 P CB -0.055 31.623 31.700 -0.037 0.000 0.779 107 A N -0.171 122.597 122.820 -0.088 0.000 1.898 107 A HA -0.075 4.241 4.320 -0.006 0.000 0.214 107 A C 2.335 179.946 177.584 0.045 0.000 1.183 107 A CA 0.917 52.917 52.037 -0.060 0.000 0.622 107 A CB -1.393 17.469 19.000 -0.229 0.000 0.824 107 A HN 0.078 nan 8.150 nan 0.000 0.444 108 I N -0.135 120.412 120.570 -0.039 0.000 2.127 108 I HA -0.303 3.864 4.170 -0.006 0.000 0.241 108 I C 2.484 178.746 176.117 0.242 0.000 1.075 108 I CA 1.847 63.236 61.300 0.147 0.000 1.334 108 I CB -0.524 37.521 38.000 0.075 0.000 1.040 108 I HN 0.411 nan 8.210 nan 0.000 0.405 109 E N 0.515 120.812 120.200 0.162 0.000 2.118 109 E HA -0.258 4.088 4.350 -0.006 0.000 0.195 109 E C 2.110 178.799 176.600 0.149 0.000 0.992 109 E CA 1.329 57.829 56.400 0.167 0.000 0.804 109 E CB -0.101 29.672 29.700 0.122 0.000 0.741 109 E HN 0.526 nan 8.360 nan 0.000 0.458 110 E N 0.210 120.485 120.200 0.125 0.000 2.047 110 E HA -0.182 4.165 4.350 -0.006 0.000 0.191 110 E C 2.191 178.865 176.600 0.123 0.000 0.987 110 E CA 0.736 57.198 56.400 0.104 0.000 0.799 110 E CB 0.056 29.803 29.700 0.079 0.000 0.752 110 E HN -0.064 nan 8.360 nan 0.000 0.449 111 R N 0.802 121.406 120.500 0.173 0.000 2.062 111 R HA 0.010 4.347 4.340 -0.006 0.000 0.229 111 R C 2.011 178.426 176.300 0.193 0.000 1.128 111 R CA 1.441 57.631 56.100 0.149 0.000 0.960 111 R CB -0.882 29.454 30.300 0.060 0.000 0.855 111 R HN 0.162 nan 8.270 nan 0.000 0.432 112 A N 0.876 123.863 122.820 0.278 0.000 1.869 112 A HA -0.275 4.041 4.320 -0.006 0.000 0.218 112 A C 2.147 179.804 177.584 0.121 0.000 1.203 112 A CA 2.098 54.249 52.037 0.190 0.000 0.638 112 A CB -0.650 18.492 19.000 0.237 0.000 0.831 112 A HN 0.374 nan 8.150 nan 0.000 0.450 113 K N -0.591 119.881 120.400 0.120 0.000 2.103 113 K HA -0.206 4.111 4.320 -0.006 0.000 0.207 113 K C 1.969 178.607 176.600 0.063 0.000 1.048 113 K CA 1.795 58.133 56.287 0.084 0.000 0.930 113 K CB -0.176 32.373 32.500 0.081 0.000 0.716 113 K HN 0.665 nan 8.250 nan 0.000 0.444 114 E N 0.134 120.372 120.200 0.063 0.000 2.204 114 E HA -0.141 4.205 4.350 -0.006 0.000 0.195 114 E C 1.176 177.795 176.600 0.032 0.000 0.990 114 E CA 0.803 57.228 56.400 0.042 0.000 0.821 114 E CB 0.094 29.816 29.700 0.036 0.000 0.750 114 E HN 0.281 nan 8.360 nan 0.000 0.477 115 L N -0.425 120.822 121.223 0.039 0.000 2.653 115 L HA 0.246 4.582 4.340 -0.006 0.000 0.232 115 L C 0.963 177.845 176.870 0.019 0.000 1.169 115 L CA 0.091 54.943 54.840 0.020 0.000 0.951 115 L CB 0.255 42.320 42.059 0.011 0.000 1.181 115 L HN 0.221 nan 8.230 nan 0.000 0.460 116 G N 0.124 108.941 108.800 0.028 0.000 2.132 116 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.228 116 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.228 116 G C 0.247 175.167 174.900 0.032 0.000 1.000 116 G CA 0.031 45.147 45.100 0.026 0.000 0.693 116 G HN 0.503 nan 8.290 nan 0.000 0.515 117 A N -0.436 122.412 122.820 0.046 0.000 2.279 117 A HA 0.855 5.171 4.320 -0.006 0.000 0.303 117 A C 0.479 178.099 177.584 0.060 0.000 1.108 117 A CA 0.469 52.539 52.037 0.055 0.000 0.830 117 A CB 0.902 19.949 19.000 0.079 0.000 1.106 117 A HN 0.752 nan 8.150 nan 0.000 0.493 118 T N 2.932 117.518 114.554 0.054 0.000 2.743 118 T HA 0.385 4.731 4.350 -0.006 0.000 0.292 118 T C 0.054 174.792 174.700 0.063 0.000 0.972 118 T CA -0.231 61.899 62.100 0.050 0.000 0.967 118 T CB 0.205 69.093 68.868 0.033 0.000 0.926 118 T HN 0.373 nan 8.240 nan 0.000 0.459 119 I N 4.962 125.577 120.570 0.075 0.000 2.533 119 I HA 0.142 4.309 4.170 -0.006 0.000 0.284 119 I C 1.444 177.596 176.117 0.059 0.000 1.109 119 I CA -0.345 61.009 61.300 0.090 0.000 1.412 119 I CB 0.273 38.335 38.000 0.104 0.000 1.396 119 I HN 0.730 nan 8.210 nan 0.000 0.543 120 I N 2.375 122.971 120.570 0.043 0.000 4.181 120 I HA 0.571 4.737 4.170 -0.006 0.000 0.331 120 I C 0.619 176.721 176.117 -0.024 0.000 1.312 120 I CA -0.068 61.232 61.300 0.000 0.000 1.146 120 I CB 0.499 38.481 38.000 -0.030 0.000 1.074 120 I HN 0.464 nan 8.210 nan 0.000 0.402 121 A N 1.071 123.891 122.820 0.000 0.000 2.587 121 A HA 0.539 4.856 4.320 -0.006 0.000 0.293 121 A C -0.939 176.716 177.584 0.118 0.000 1.087 121 A CA -0.525 51.505 52.037 -0.011 0.000 0.692 121 A CB 1.266 20.132 19.000 -0.223 0.000 1.291 121 A HN 0.270 nan 8.150 nan 0.000 0.407 122 E N 0.732 121.014 120.200 0.136 0.000 2.384 122 E HA 0.385 4.731 4.350 -0.006 0.000 0.266 122 E C 0.704 177.489 176.600 0.309 0.000 1.012 122 E CA 0.183 56.689 56.400 0.176 0.000 0.901 122 E CB 0.649 30.428 29.700 0.132 0.000 0.967 122 E HN 0.879 nan 8.360 nan 0.000 0.435 123 G N 3.692 112.631 108.800 0.231 0.000 2.398 123 G HA2 0.176 4.132 3.960 -0.006 0.000 0.246 123 G HA3 0.176 4.132 3.960 -0.006 0.000 0.246 123 G C -0.579 174.356 174.900 0.058 0.000 1.289 123 G CA -0.522 44.694 45.100 0.192 0.000 0.869 123 G HN 0.460 nan 8.290 nan 0.000 0.543 124 L N 1.820 122.928 121.223 -0.192 0.000 2.315 124 L HA 0.436 4.772 4.340 -0.006 0.000 0.283 124 L C 0.140 176.892 176.870 -0.196 0.000 1.089 124 L CA -0.127 54.559 54.840 -0.257 0.000 0.833 124 L CB 0.312 41.979 42.059 -0.653 0.000 1.170 124 L HN 0.425 nan 8.230 nan 0.000 0.442 125 K N 8.027 128.355 120.400 -0.119 0.000 2.358 125 K HA 0.698 5.015 4.320 -0.006 0.000 0.260 125 K C -0.758 175.871 176.600 0.048 0.000 0.956 125 K CA -0.464 55.700 56.287 -0.204 0.000 0.834 125 K CB 1.709 34.044 32.500 -0.276 0.000 1.102 125 K HN 0.794 nan 8.250 nan 0.000 0.431 126 M N -0.441 119.205 119.600 0.078 0.000 2.773 126 M HA 0.459 4.935 4.480 -0.006 0.000 0.270 126 M C -1.703 174.729 176.300 0.221 0.000 1.238 126 M CA -0.976 54.451 55.300 0.213 0.000 0.832 126 M CB 2.041 34.682 32.600 0.069 0.000 1.672 126 M HN 0.276 nan 8.290 nan 0.000 0.480 127 E N 0.423 120.718 120.200 0.159 0.000 2.221 127 E HA 0.748 5.095 4.350 -0.006 0.000 0.268 127 E C 0.099 176.724 176.600 0.041 0.000 0.933 127 E CA -0.320 56.143 56.400 0.104 0.000 0.809 127 E CB 1.985 31.725 29.700 0.067 0.000 1.190 127 E HN 1.083 nan 8.360 nan 0.000 0.406 128 G N 2.153 110.966 108.800 0.022 0.000 2.598 128 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.244 128 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.244 128 G C -0.580 174.322 174.900 0.004 0.000 1.302 128 G CA 0.103 45.209 45.100 0.010 0.000 0.903 128 G HN 0.705 nan 8.290 nan 0.000 0.575 129 D N -0.644 119.755 120.400 -0.001 0.000 2.529 129 D HA 0.710 5.347 4.640 -0.006 0.000 0.273 129 D C 1.673 177.961 176.300 -0.021 0.000 1.197 129 D CA 0.669 54.662 54.000 -0.012 0.000 1.070 129 D CB 0.275 41.068 40.800 -0.011 0.000 1.134 129 D HN 1.248 nan 8.370 nan 0.000 0.590 130 A N -0.208 122.590 122.820 -0.037 0.000 1.940 130 A HA -0.173 4.144 4.320 -0.006 0.000 0.219 130 A C 1.985 179.552 177.584 -0.028 0.000 1.176 130 A CA 2.429 54.439 52.037 -0.045 0.000 0.631 130 A CB -1.260 17.704 19.000 -0.061 0.000 0.814 130 A HN 0.586 nan 8.150 nan 0.000 0.446 131 S N -0.371 115.316 115.700 -0.021 0.000 2.489 131 S HA -0.078 4.388 4.470 -0.006 0.000 0.228 131 S C 1.491 176.086 174.600 -0.008 0.000 0.995 131 S CA 0.911 59.103 58.200 -0.013 0.000 0.934 131 S CB -0.509 62.685 63.200 -0.011 0.000 0.771 131 S HN 0.598 nan 8.310 nan 0.000 0.522 132 N N 2.105 120.800 118.700 -0.007 0.000 2.381 132 N HA -0.060 4.676 4.740 -0.006 0.000 0.182 132 N C -0.353 175.156 175.510 -0.001 0.000 1.025 132 N CA 1.065 54.113 53.050 -0.003 0.000 0.888 132 N CB 0.049 38.537 38.487 0.001 0.000 0.965 132 N HN 0.334 nan 8.380 nan 0.000 0.438 133 D N -1.749 118.649 120.400 -0.003 0.000 3.250 133 D HA 0.126 4.762 4.640 -0.006 0.000 0.252 133 D C -2.225 174.074 176.300 -0.001 0.000 1.342 133 D CA -0.947 53.054 54.000 0.002 0.000 0.807 133 D CB 0.733 41.539 40.800 0.010 0.000 1.449 133 D HN 0.054 nan 8.370 nan 0.000 0.610 134 P HA -0.113 nan 4.420 nan 0.000 0.220 134 P C 1.078 178.381 177.300 0.005 0.000 1.148 134 P CA 0.880 63.978 63.100 -0.004 0.000 0.803 134 P CB 0.723 32.420 31.700 -0.004 0.000 0.782 135 E N 0.170 120.376 120.200 0.010 0.000 2.072 135 E HA -0.093 4.254 4.350 -0.006 0.000 0.191 135 E C 2.270 178.888 176.600 0.029 0.000 0.985 135 E CA 1.154 57.565 56.400 0.017 0.000 0.801 135 E CB -0.479 29.230 29.700 0.015 0.000 0.750 135 E HN 0.185 nan 8.360 nan 0.000 0.452 136 A N 0.922 123.760 122.820 0.029 0.000 1.898 136 A HA -0.127 4.190 4.320 -0.006 0.000 0.216 136 A C 2.505 180.122 177.584 0.056 0.000 1.181 136 A CA 1.077 53.140 52.037 0.043 0.000 0.620 136 A CB -0.640 18.381 19.000 0.035 0.000 0.819 136 A HN 0.106 nan 8.150 nan 0.000 0.442 137 V N 0.032 119.961 119.914 0.024 0.000 2.295 137 V HA -0.265 3.851 4.120 -0.006 0.000 0.246 137 V C 3.062 179.195 176.094 0.065 0.000 1.049 137 V CA 2.022 64.335 62.300 0.021 0.000 1.024 137 V CB -1.354 30.450 31.823 -0.031 0.000 0.648 137 V HN 0.603 nan 8.190 nan 0.000 0.447 138 A N -0.888 121.955 122.820 0.038 0.000 1.933 138 A HA -0.240 4.076 4.320 -0.006 0.000 0.218 138 A C 2.537 180.148 177.584 0.044 0.000 1.175 138 A CA 2.261 54.317 52.037 0.032 0.000 0.628 138 A CB -0.725 18.285 19.000 0.017 0.000 0.814 138 A HN 0.465 nan 8.150 nan 0.000 0.444 139 S N -1.604 114.135 115.700 0.065 0.000 2.355 139 S HA -0.133 4.334 4.470 -0.006 0.000 0.222 139 S C 1.702 176.359 174.600 0.095 0.000 1.031 139 S CA 1.441 59.683 58.200 0.070 0.000 0.993 139 S CB -0.506 62.741 63.200 0.078 0.000 0.859 139 S HN 0.573 nan 8.310 nan 0.000 0.453 140 F N 2.569 122.512 119.950 -0.012 0.000 2.065 140 F HA -0.172 4.352 4.527 -0.006 0.000 0.298 140 F C 2.322 178.107 175.800 -0.024 0.000 1.112 140 F CA 1.481 59.474 58.000 -0.012 0.000 1.212 140 F CB -1.066 37.918 39.000 -0.027 0.000 0.975 140 F HN 0.250 nan 8.300 nan 0.000 0.476 141 A N -0.231 122.579 122.820 -0.017 0.000 1.883 141 A HA -0.287 4.030 4.320 -0.006 0.000 0.217 141 A C 2.299 179.813 177.584 -0.117 0.000 1.186 141 A CA 1.945 53.921 52.037 -0.102 0.000 0.624 141 A CB -1.161 17.828 19.000 -0.020 0.000 0.822 141 A HN 0.588 nan 8.150 nan 0.000 0.444 142 E N -0.398 119.765 120.200 -0.063 0.000 2.077 142 E HA -0.252 4.095 4.350 -0.006 0.000 0.193 142 E C 1.296 177.848 176.600 -0.080 0.000 0.989 142 E CA 1.473 57.844 56.400 -0.048 0.000 0.800 142 E CB -0.175 29.515 29.700 -0.018 0.000 0.746 142 E HN 0.551 nan 8.360 nan 0.000 0.452 143 D N 0.031 120.360 120.400 -0.117 0.000 2.097 143 D HA -0.135 4.501 4.640 -0.006 0.000 0.195 143 D C 2.081 178.272 176.300 -0.182 0.000 0.989 143 D CA 0.905 54.827 54.000 -0.130 0.000 0.827 143 D CB -0.296 40.425 40.800 -0.132 0.000 0.966 143 D HN 0.078 nan 8.370 nan 0.000 0.456 144 V N 0.972 120.703 119.914 -0.304 0.000 2.287 144 V HA -0.217 3.899 4.120 -0.006 0.000 0.248 144 V C 2.603 178.588 176.094 -0.181 0.000 1.053 144 V CA 1.191 63.318 62.300 -0.288 0.000 1.027 144 V CB -0.453 31.129 31.823 -0.402 0.000 0.646 144 V HN 0.208 nan 8.190 nan 0.000 0.447 145 L N -0.421 120.721 121.223 -0.136 0.000 2.265 145 L HA -0.143 4.194 4.340 -0.006 0.000 0.215 145 L C 2.500 179.353 176.870 -0.028 0.000 1.117 145 L CA 1.047 55.851 54.840 -0.060 0.000 0.782 145 L CB -0.454 41.611 42.059 0.008 0.000 0.914 145 L HN 0.260 nan 8.230 nan 0.000 0.441 146 K N -0.311 120.061 120.400 -0.047 0.000 2.217 146 K HA -0.055 4.261 4.320 -0.006 0.000 0.202 146 K C 1.761 178.342 176.600 -0.031 0.000 1.051 146 K CA 0.818 57.089 56.287 -0.027 0.000 0.952 146 K CB -0.025 32.458 32.500 -0.028 0.000 0.736 146 K HN 0.327 nan 8.250 nan 0.000 0.453 147 Q N 0.205 119.970 119.800 -0.058 0.000 2.319 147 Q HA 0.224 4.561 4.340 -0.006 0.000 0.202 147 Q C 0.895 176.856 176.000 -0.065 0.000 0.896 147 Q CA 0.106 55.877 55.803 -0.053 0.000 0.942 147 Q CB 0.306 29.009 28.738 -0.058 0.000 1.083 147 Q HN 0.243 nan 8.270 nan 0.000 0.510 148 L N 0.000 121.169 121.223 -0.090 0.000 2.949 148 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 148 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 148 L CB 0.000 41.790 42.059 -0.449 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502