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 3kj5_1_A DATA FIRST_RESID 13 DATA SEQUENCE QLKNQIRDAR KACADATLSQ ITNNIDPVGR IQMRTRRTLR GHLAKIYAMH DATA SEQUENCE WGTDSRLLVS ASQDGKLIIW DSYTTNKVHA IPLRSSWVMT CAYAPSGNYV DATA SEQUENCE ACGGLDNICS IYNLKXXXGN VRVSRELAGH TGYLSCCRFL DDNQIVTSSG DATA SEQUENCE DTTCALWDIE TGQQTTTFTG HTGDVMSLSL APDTRLFVSG ACDASAKLWD DATA SEQUENCE VREGMCRQTF TGHESDINAI CFFPNGNAFA TGSDDATCRL FDLRADQELM DATA SEQUENCE TYSHDNIICG ITSVSFSKSG RLLLAGYDDF NCNVWDALKA DRAGVLAGHD DATA SEQUENCE NRVSCLGVTD DGMAVATGSW DSFLKIWN 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 13 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 13 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 14 L N 0.427 121.635 121.223 -0.025 0.000 2.046 14 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 14 L C 2.013 178.862 176.870 -0.035 0.000 1.077 14 L CA 1.568 56.390 54.840 -0.031 0.000 0.747 14 L CB -0.258 41.779 42.059 -0.036 0.000 0.896 14 L HN 0.087 nan 8.230 nan 0.000 0.432 15 K N 0.469 120.849 120.400 -0.033 0.000 2.227 15 K HA -0.277 4.042 4.320 -0.002 0.000 0.208 15 K C 1.616 178.197 176.600 -0.031 0.000 1.045 15 K CA 2.168 58.434 56.287 -0.034 0.000 0.931 15 K CB -0.171 32.313 32.500 -0.026 0.000 0.721 15 K HN 0.343 nan 8.250 nan 0.000 0.469 16 N N -1.336 117.349 118.700 -0.025 0.000 2.368 16 N HA -0.021 4.718 4.740 -0.002 0.000 0.178 16 N C 1.162 176.658 175.510 -0.022 0.000 1.021 16 N CA 0.421 53.459 53.050 -0.021 0.000 0.875 16 N CB 0.219 38.696 38.487 -0.017 0.000 1.020 16 N HN 0.115 nan 8.380 nan 0.000 0.433 17 Q N 0.325 120.111 119.800 -0.024 0.000 2.437 17 Q HA 0.039 4.377 4.340 -0.002 0.000 0.210 17 Q C -0.005 175.979 176.000 -0.027 0.000 0.972 17 Q CA 0.683 56.472 55.803 -0.023 0.000 0.903 17 Q CB 0.144 28.869 28.738 -0.022 0.000 0.967 17 Q HN 0.526 nan 8.270 nan 0.000 0.486 18 I N 1.325 121.874 120.570 -0.034 0.000 2.395 18 I HA 0.225 4.394 4.170 -0.002 0.000 0.282 18 I C 0.058 176.154 176.117 -0.035 0.000 1.107 18 I CA -0.347 60.928 61.300 -0.042 0.000 1.210 18 I CB 0.181 38.142 38.000 -0.065 0.000 1.456 18 I HN 0.054 nan 8.210 nan 0.000 0.504 19 R N 0.738 121.224 120.500 -0.023 0.000 1.659 19 R HA -0.119 4.220 4.340 -0.002 0.000 0.307 19 R C 0.457 176.751 176.300 -0.010 0.000 0.311 19 R CA 0.173 56.265 56.100 -0.013 0.000 1.595 19 R CB -1.678 28.614 30.300 -0.013 0.000 1.643 19 R HN 0.291 nan 8.270 nan 0.000 0.302 20 D N 0.628 121.020 120.400 -0.013 0.000 2.305 20 D HA 0.351 4.989 4.640 -0.002 0.000 0.206 20 D C 1.692 177.985 176.300 -0.011 0.000 0.974 20 D CA 1.274 55.267 54.000 -0.011 0.000 0.871 20 D CB 0.331 41.124 40.800 -0.012 0.000 0.947 20 D HN 0.456 nan 8.370 nan 0.000 0.516 21 A N -0.052 122.761 122.820 -0.012 0.000 1.975 21 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 21 A C 2.165 179.745 177.584 -0.007 0.000 1.170 21 A CA 0.710 52.741 52.037 -0.010 0.000 0.656 21 A CB -0.228 18.764 19.000 -0.013 0.000 0.821 21 A HN 0.030 nan 8.150 nan 0.000 0.449 22 R N 0.698 121.195 120.500 -0.005 0.000 2.096 22 R HA -0.167 4.172 4.340 -0.002 0.000 0.240 22 R C 1.772 178.072 176.300 0.001 0.000 1.139 22 R CA 2.081 58.183 56.100 0.004 0.000 0.952 22 R CB -0.228 30.078 30.300 0.011 0.000 0.854 22 R HN 0.673 nan 8.270 nan 0.000 0.436 23 K N -1.324 119.073 120.400 -0.005 0.000 2.410 23 K HA 0.288 4.607 4.320 -0.002 0.000 0.200 23 K C 1.131 177.725 176.600 -0.011 0.000 1.023 23 K CA 0.592 56.873 56.287 -0.010 0.000 1.149 23 K CB 0.934 33.426 32.500 -0.013 0.000 0.859 23 K HN 0.067 nan 8.250 nan 0.000 0.514 24 A N 0.521 123.336 122.820 -0.008 0.000 2.072 24 A HA 0.010 4.328 4.320 -0.002 0.000 0.216 24 A C 1.669 179.249 177.584 -0.008 0.000 1.156 24 A CA 0.507 52.539 52.037 -0.008 0.000 0.701 24 A CB -0.342 18.654 19.000 -0.007 0.000 0.816 24 A HN 0.553 nan 8.150 nan 0.000 0.458 25 C N -0.969 118.327 119.300 -0.007 0.000 2.906 25 C HA 0.522 4.981 4.460 -0.002 0.000 0.274 25 C C 2.678 177.661 174.990 -0.012 0.000 1.257 25 C CA -0.378 58.636 59.018 -0.006 0.000 1.695 25 C CB -1.015 26.724 27.740 -0.001 0.000 1.958 25 C HN 0.679 nan 8.230 nan 0.000 0.619 26 A N 1.356 124.167 122.820 -0.015 0.000 1.877 26 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 26 A C 1.717 179.286 177.584 -0.025 0.000 1.186 26 A CA 2.317 54.340 52.037 -0.024 0.000 0.620 26 A CB -0.354 18.630 19.000 -0.028 0.000 0.822 26 A HN 0.533 nan 8.150 nan 0.000 0.443 27 D N -2.275 118.113 120.400 -0.021 0.000 3.821 27 D HA -0.207 4.432 4.640 -0.002 0.000 0.204 27 D C 0.210 176.496 176.300 -0.023 0.000 1.303 27 D CA 2.930 56.918 54.000 -0.020 0.000 2.340 27 D CB -1.603 39.186 40.800 -0.019 0.000 1.233 27 D HN 1.546 nan 8.370 nan 0.000 0.420 28 A N -1.655 121.147 122.820 -0.029 0.000 2.601 28 A HA 0.635 4.954 4.320 -0.002 0.000 0.291 28 A C -0.491 177.067 177.584 -0.043 0.000 1.075 28 A CA 0.157 52.175 52.037 -0.032 0.000 0.671 28 A CB 0.999 19.982 19.000 -0.028 0.000 1.277 28 A HN 0.379 nan 8.150 nan 0.000 0.417 29 T N 1.347 115.873 114.554 -0.047 0.000 2.919 29 T HA 0.322 4.670 4.350 -0.002 0.000 0.302 29 T C 1.243 175.906 174.700 -0.061 0.000 1.031 29 T CA 0.072 62.135 62.100 -0.061 0.000 1.127 29 T CB 0.620 69.451 68.868 -0.060 0.000 0.952 29 T HN 1.369 nan 8.240 nan 0.000 0.540 30 L N 1.728 122.902 121.223 -0.081 0.000 2.549 30 L HA 0.074 4.413 4.340 -0.002 0.000 0.229 30 L C 1.893 178.726 176.870 -0.061 0.000 1.158 30 L CA 1.249 56.041 54.840 -0.080 0.000 0.842 30 L CB -1.114 40.878 42.059 -0.112 0.000 0.952 30 L HN 0.625 nan 8.230 nan 0.000 0.452 31 S N -0.762 114.903 115.700 -0.059 0.000 2.421 31 S HA -0.032 4.437 4.470 -0.002 0.000 0.224 31 S C 1.649 176.234 174.600 -0.027 0.000 1.035 31 S CA 0.670 58.847 58.200 -0.039 0.000 0.953 31 S CB -0.060 63.117 63.200 -0.039 0.000 0.810 31 S HN 0.612 nan 8.310 nan 0.000 0.497 32 Q N 0.758 120.540 119.800 -0.031 0.000 2.368 32 Q HA -0.091 4.247 4.340 -0.002 0.000 0.210 32 Q C 1.719 177.707 176.000 -0.019 0.000 0.982 32 Q CA 1.012 56.801 55.803 -0.023 0.000 0.884 32 Q CB -0.495 28.227 28.738 -0.026 0.000 0.933 32 Q HN 0.729 nan 8.270 nan 0.000 0.460 33 I N -3.255 117.303 120.570 -0.022 0.000 3.956 33 I HA 0.110 4.279 4.170 -0.002 0.000 0.333 33 I C 1.305 177.416 176.117 -0.010 0.000 1.302 33 I CA 0.912 62.201 61.300 -0.018 0.000 1.122 33 I CB 0.573 38.558 38.000 -0.026 0.000 1.013 33 I HN 0.005 nan 8.210 nan 0.000 0.405 34 T N -2.830 111.721 114.554 -0.005 0.000 3.073 34 T HA 0.184 4.533 4.350 -0.002 0.000 0.264 34 T C 0.784 175.490 174.700 0.010 0.000 0.893 34 T CA 0.212 62.316 62.100 0.006 0.000 0.863 34 T CB -1.163 67.714 68.868 0.015 0.000 1.247 34 T HN 0.266 nan 8.240 nan 0.000 0.546 35 N N 2.028 120.731 118.700 0.005 0.000 2.950 35 N HA 0.189 4.928 4.740 -0.002 0.000 0.313 35 N C 0.369 175.881 175.510 0.003 0.000 1.213 35 N CA 0.385 53.439 53.050 0.006 0.000 1.184 35 N CB -1.060 37.426 38.487 -0.001 0.000 1.454 35 N HN 0.646 nan 8.380 nan 0.000 0.532 36 N N 0.210 118.914 118.700 0.006 0.000 2.036 36 N HA 0.116 4.855 4.740 -0.002 0.000 0.228 36 N C -0.153 175.362 175.510 0.010 0.000 1.368 36 N CA -0.330 52.723 53.050 0.006 0.000 0.846 36 N CB 0.495 38.984 38.487 0.004 0.000 1.145 36 N HN 0.419 nan 8.380 nan 0.000 0.502 37 I N -1.749 118.830 120.570 0.014 0.000 3.562 37 I HA 0.442 4.611 4.170 -0.002 0.000 0.285 37 I C -0.316 175.812 176.117 0.017 0.000 1.211 37 I CA -0.201 61.110 61.300 0.019 0.000 0.887 37 I CB 0.450 38.467 38.000 0.028 0.000 1.581 37 I HN -0.247 nan 8.210 nan 0.000 0.735 38 D N 0.678 121.089 120.400 0.019 0.000 2.593 38 D HA 0.467 5.106 4.640 -0.002 0.000 0.251 38 D C -2.576 173.734 176.300 0.016 0.000 1.140 38 D CA -1.320 52.689 54.000 0.014 0.000 0.855 38 D CB 1.635 42.442 40.800 0.012 0.000 1.267 38 D HN 0.344 nan 8.370 nan 0.000 0.532 39 P HA -0.070 nan 4.420 nan 0.000 0.264 39 P C 1.135 178.439 177.300 0.006 0.000 1.173 39 P CA -0.199 62.906 63.100 0.008 0.000 0.761 39 P CB 0.930 32.629 31.700 -0.002 0.000 0.794 40 V N 1.917 121.835 119.914 0.006 0.000 2.307 40 V HA 0.089 4.207 4.120 -0.002 0.000 0.245 40 V C 1.145 177.235 176.094 -0.008 0.000 1.045 40 V CA 2.347 64.650 62.300 0.005 0.000 1.024 40 V CB -1.177 30.650 31.823 0.007 0.000 0.651 40 V HN 1.015 nan 8.190 nan 0.000 0.449 41 G N -0.912 107.876 108.800 -0.019 0.000 2.318 41 G HA2 0.179 4.138 3.960 -0.002 0.000 0.302 41 G HA3 0.179 4.138 3.960 -0.002 0.000 0.302 41 G C -0.799 174.071 174.900 -0.050 0.000 1.633 41 G CA -0.634 44.446 45.100 -0.033 0.000 0.965 41 G HN 0.276 nan 8.290 nan 0.000 0.698 42 R N 0.502 120.967 120.500 -0.059 0.000 2.734 42 R HA 0.542 4.881 4.340 -0.002 0.000 0.266 42 R C -0.426 175.833 176.300 -0.068 0.000 1.044 42 R CA -0.078 55.977 56.100 -0.074 0.000 1.128 42 R CB 0.346 30.606 30.300 -0.066 0.000 1.010 42 R HN 0.411 nan 8.270 nan 0.000 0.461 43 I N 4.737 125.256 120.570 -0.085 0.000 2.560 43 I HA 0.086 4.255 4.170 -0.002 0.000 0.283 43 I C -1.002 175.062 176.117 -0.089 0.000 1.115 43 I CA -0.577 60.676 61.300 -0.078 0.000 1.066 43 I CB 1.848 39.797 38.000 -0.085 0.000 1.221 43 I HN 0.719 nan 8.210 nan 0.000 0.450 44 Q N 7.315 127.081 119.800 -0.057 0.000 2.274 44 Q HA 0.526 4.864 4.340 -0.002 0.000 0.256 44 Q C -0.654 175.332 176.000 -0.024 0.000 0.927 44 Q CA -0.370 55.405 55.803 -0.046 0.000 0.939 44 Q CB 2.728 31.458 28.738 -0.013 0.000 1.201 44 Q HN 0.519 nan 8.270 nan 0.000 0.426 45 M N 2.433 122.002 119.600 -0.051 0.000 2.294 45 M HA 0.401 4.880 4.480 -0.002 0.000 0.335 45 M C -0.283 176.245 176.300 0.380 0.000 1.079 45 M CA -0.681 54.636 55.300 0.029 0.000 0.982 45 M CB 2.191 34.634 32.600 -0.261 0.000 1.651 45 M HN 0.504 nan 8.290 nan 0.000 0.437 46 R N 0.293 121.083 120.500 0.483 0.000 2.596 46 R HA 0.303 4.641 4.340 -0.002 0.000 0.267 46 R C 0.268 176.704 176.300 0.226 0.000 1.026 46 R CA -0.068 56.281 56.100 0.414 0.000 1.087 46 R CB 1.185 31.580 30.300 0.160 0.000 1.132 46 R HN 0.595 nan 8.270 nan 0.000 0.531 47 T N 1.892 116.353 114.554 -0.156 0.000 3.783 47 T HA 0.186 4.535 4.350 -0.002 0.000 0.262 47 T C 0.712 175.262 174.700 -0.250 0.000 1.381 47 T CA -0.373 61.436 62.100 -0.486 0.000 1.155 47 T CB -0.212 68.391 68.868 -0.441 0.000 1.256 47 T HN 0.397 nan 8.240 nan 0.000 0.807 48 R N 1.610 122.007 120.500 -0.172 0.000 2.073 48 R HA 0.204 4.543 4.340 -0.002 0.000 0.234 48 R C 0.897 177.155 176.300 -0.070 0.000 1.134 48 R CA 1.140 57.194 56.100 -0.075 0.000 0.952 48 R CB -0.135 30.154 30.300 -0.019 0.000 0.850 48 R HN 0.385 nan 8.270 nan 0.000 0.433 49 R N -1.015 119.433 120.500 -0.087 0.000 2.628 49 R HA 0.371 4.710 4.340 -0.002 0.000 0.288 49 R C -1.354 174.894 176.300 -0.086 0.000 0.980 49 R CA -0.107 55.969 56.100 -0.040 0.000 0.891 49 R CB 2.094 32.422 30.300 0.047 0.000 1.188 49 R HN -0.088 nan 8.270 nan 0.000 0.450 50 T N 5.424 119.948 114.554 -0.050 0.000 2.963 50 T HA 0.332 4.681 4.350 -0.002 0.000 0.343 50 T C -0.457 174.265 174.700 0.037 0.000 1.146 50 T CA -0.560 61.519 62.100 -0.034 0.000 1.016 50 T CB 0.137 68.977 68.868 -0.047 0.000 1.046 50 T HN 0.278 nan 8.240 nan 0.000 0.496 51 L N 4.624 125.825 121.223 -0.036 0.000 2.312 51 L HA 0.503 4.842 4.340 -0.002 0.000 0.287 51 L C 0.444 177.239 176.870 -0.125 0.000 1.091 51 L CA -0.634 54.123 54.840 -0.139 0.000 0.846 51 L CB -0.188 41.450 42.059 -0.702 0.000 1.219 51 L HN 0.337 nan 8.230 nan 0.000 0.439 52 R N 1.925 122.526 120.500 0.169 0.000 2.604 52 R HA 0.790 5.129 4.340 -0.002 0.000 0.287 52 R C 0.772 177.188 176.300 0.194 0.000 0.970 52 R CA -0.413 55.733 56.100 0.077 0.000 0.946 52 R CB 1.591 32.162 30.300 0.452 0.000 1.127 52 R HN 0.706 nan 8.270 nan 0.000 0.473 53 G N 0.241 109.028 108.800 -0.023 0.000 3.784 53 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.220 53 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.220 53 G C -0.875 173.967 174.900 -0.097 0.000 0.895 53 G CA -0.533 44.573 45.100 0.010 0.000 0.939 53 G HN 0.487 nan 8.290 nan 0.000 0.708 54 H N 0.735 119.719 119.070 -0.142 0.000 2.505 54 H HA 0.542 5.097 4.556 -0.002 0.000 0.338 54 H C 0.786 175.963 175.328 -0.251 0.000 1.057 54 H CA -0.686 55.267 56.048 -0.158 0.000 1.202 54 H CB 1.995 31.669 29.762 -0.147 0.000 1.466 54 H HN -0.023 nan 8.280 nan 0.000 0.499 55 L N 1.913 123.123 121.223 -0.023 0.000 2.179 55 L HA 0.198 4.537 4.340 -0.002 0.000 0.208 55 L C 1.177 177.981 176.870 -0.109 0.000 1.096 55 L CA 1.115 55.906 54.840 -0.081 0.000 0.779 55 L CB -0.692 41.331 42.059 -0.060 0.000 0.922 55 L HN 0.631 nan 8.230 nan 0.000 0.443 56 A N -1.855 120.869 122.820 -0.160 0.000 2.525 56 A HA 0.441 4.759 4.320 -0.002 0.000 0.291 56 A C 1.071 178.463 177.584 -0.320 0.000 1.268 56 A CA -0.425 51.490 52.037 -0.203 0.000 0.712 56 A CB 0.654 19.519 19.000 -0.226 0.000 1.320 56 A HN -0.015 nan 8.150 nan 0.000 0.456 57 K N -0.573 119.575 120.400 -0.420 0.000 2.015 57 K HA -0.115 4.204 4.320 -0.002 0.000 0.220 57 K C -0.340 175.927 176.600 -0.555 0.000 1.055 57 K CA 2.092 58.085 56.287 -0.491 0.000 0.951 57 K CB -0.572 31.470 32.500 -0.763 0.000 0.725 57 K HN 0.661 nan 8.250 nan 0.000 0.449 58 I N -0.334 119.709 120.570 -0.878 0.000 7.690 58 I HA -0.270 3.898 4.170 -0.002 0.000 0.126 58 I C -0.242 175.562 176.117 -0.522 0.000 1.844 58 I CA 0.108 60.986 61.300 -0.702 0.000 2.037 58 I CB -0.554 37.149 38.000 -0.494 0.000 3.696 58 I HN 0.262 nan 8.210 nan 0.000 0.169 59 Y N 4.025 124.301 120.300 -0.040 0.000 2.442 59 Y HA 0.646 5.195 4.550 -0.002 0.000 0.250 59 Y C 1.094 177.010 175.900 0.027 0.000 1.113 59 Y CA 0.399 58.523 58.100 0.040 0.000 1.273 59 Y CB 0.635 39.130 38.460 0.058 0.000 1.138 59 Y HN 0.648 nan 8.280 nan 0.000 0.522 60 A N 1.353 124.240 122.820 0.111 0.000 2.520 60 A HA 0.835 5.154 4.320 -0.002 0.000 0.298 60 A C -0.979 176.646 177.584 0.068 0.000 1.051 60 A CA -0.730 51.362 52.037 0.091 0.000 0.690 60 A CB 1.251 20.303 19.000 0.088 0.000 1.281 60 A HN 0.246 nan 8.150 nan 0.000 0.402 61 M N 1.199 120.850 119.600 0.085 0.000 2.421 61 M HA 0.678 5.156 4.480 -0.002 0.000 0.287 61 M C -1.198 175.209 176.300 0.179 0.000 1.183 61 M CA -0.232 55.120 55.300 0.086 0.000 0.916 61 M CB 1.789 34.405 32.600 0.027 0.000 1.701 61 M HN 0.790 nan 8.290 nan 0.000 0.470 62 H N 0.596 119.695 119.070 0.049 0.000 2.747 62 H HA 0.582 5.136 4.556 -0.002 0.000 0.371 62 H C -2.062 173.332 175.328 0.109 0.000 1.161 62 H CA -0.763 55.379 56.048 0.158 0.000 1.167 62 H CB 1.836 31.733 29.762 0.224 0.000 1.732 62 H HN 0.865 nan 8.280 nan 0.000 0.544 63 W N 2.096 123.488 121.300 0.154 0.000 2.361 63 W HA 0.352 5.011 4.660 -0.002 0.000 0.314 63 W C 0.420 176.836 176.519 -0.172 0.000 1.041 63 W CA -0.498 56.873 57.345 0.043 0.000 1.241 63 W CB 1.450 30.954 29.460 0.075 0.000 1.279 63 W HN 0.676 nan 8.180 nan 0.000 0.436 64 G N 1.161 109.954 108.800 -0.010 0.000 2.562 64 G HA2 0.110 4.069 3.960 -0.002 0.000 0.233 64 G HA3 0.110 4.069 3.960 -0.002 0.000 0.233 64 G C 1.085 175.899 174.900 -0.143 0.000 1.266 64 G CA 0.391 45.265 45.100 -0.378 0.000 0.852 64 G HN 0.608 nan 8.290 nan 0.000 0.581 65 T N -0.699 113.744 114.554 -0.185 0.000 2.746 65 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 65 T C 1.850 176.514 174.700 -0.061 0.000 1.039 65 T CA 1.816 63.867 62.100 -0.082 0.000 1.142 65 T CB -0.261 68.562 68.868 -0.074 0.000 0.866 65 T HN 0.639 nan 8.240 nan 0.000 0.444 66 D N 1.737 122.075 120.400 -0.104 0.000 2.144 66 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 66 D C 1.265 177.542 176.300 -0.038 0.000 0.984 66 D CA 1.351 55.305 54.000 -0.076 0.000 0.834 66 D CB -0.756 39.977 40.800 -0.112 0.000 0.955 66 D HN 0.492 nan 8.370 nan 0.000 0.465 67 S N -1.442 114.250 115.700 -0.012 0.000 2.765 67 S HA -0.177 4.292 4.470 -0.002 0.000 0.266 67 S C 1.188 175.831 174.600 0.071 0.000 1.302 67 S CA 0.623 58.922 58.200 0.165 0.000 1.274 67 S CB -1.298 61.979 63.200 0.127 0.000 1.559 67 S HN 0.344 nan 8.310 nan 0.000 0.658 68 R N 0.489 120.920 120.500 -0.115 0.000 2.081 68 R HA 0.009 4.348 4.340 -0.002 0.000 0.235 68 R C 0.723 176.938 176.300 -0.142 0.000 1.131 68 R CA 1.416 57.368 56.100 -0.247 0.000 0.960 68 R CB -0.208 29.979 30.300 -0.187 0.000 0.856 68 R HN 0.608 nan 8.270 nan 0.000 0.436 69 L N 0.038 121.224 121.223 -0.061 0.000 2.371 69 L HA 0.574 4.913 4.340 -0.002 0.000 0.262 69 L C -0.740 176.194 176.870 0.107 0.000 1.006 69 L CA -1.242 53.624 54.840 0.043 0.000 0.818 69 L CB 1.964 44.125 42.059 0.171 0.000 1.354 69 L HN -0.148 nan 8.230 nan 0.000 0.415 70 L N 0.355 121.582 121.223 0.006 0.000 2.393 70 L HA 0.984 5.323 4.340 -0.002 0.000 0.260 70 L C -1.052 175.834 176.870 0.026 0.000 1.002 70 L CA -0.870 53.892 54.840 -0.130 0.000 0.818 70 L CB 2.345 43.807 42.059 -0.995 0.000 1.369 70 L HN 0.401 nan 8.230 nan 0.000 0.412 71 V N 0.024 119.952 119.914 0.022 0.000 2.448 71 V HA 0.848 4.966 4.120 -0.002 0.000 0.295 71 V C 0.031 176.193 176.094 0.114 0.000 1.025 71 V CA -0.251 62.094 62.300 0.074 0.000 0.859 71 V CB 0.892 32.662 31.823 -0.088 0.000 0.988 71 V HN 0.929 nan 8.190 nan 0.000 0.431 72 S N 2.801 118.648 115.700 0.245 0.000 2.473 72 S HA 0.900 5.369 4.470 -0.002 0.000 0.307 72 S C -0.176 174.588 174.600 0.274 0.000 1.094 72 S CA -0.298 58.002 58.200 0.166 0.000 1.070 72 S CB 1.689 64.907 63.200 0.030 0.000 1.019 72 S HN 1.642 nan 8.310 nan 0.000 0.480 73 A N 2.302 125.149 122.820 0.046 0.000 2.305 73 A HA 0.803 5.122 4.320 -0.002 0.000 0.322 73 A C 0.148 177.474 177.584 -0.430 0.000 1.187 73 A CA -0.657 51.331 52.037 -0.082 0.000 0.825 73 A CB 1.154 20.153 19.000 -0.001 0.000 1.164 73 A HN 0.759 nan 8.150 nan 0.000 0.498 74 S N -0.415 114.855 115.700 -0.716 0.000 2.621 74 S HA 0.277 4.746 4.470 -0.002 0.000 0.302 74 S C 1.110 175.405 174.600 -0.509 0.000 1.093 74 S CA -0.430 57.259 58.200 -0.852 0.000 1.017 74 S CB 1.545 64.021 63.200 -1.207 0.000 1.077 74 S HN 0.838 nan 8.310 nan 0.000 0.517 75 Q N 1.604 121.045 119.800 -0.598 0.000 2.167 75 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 75 Q C 1.042 176.915 176.000 -0.212 0.000 0.970 75 Q CA 2.141 57.795 55.803 -0.248 0.000 0.855 75 Q CB -0.272 28.339 28.738 -0.212 0.000 0.911 75 Q HN 0.835 nan 8.270 nan 0.000 0.438 76 D N -0.684 119.572 120.400 -0.240 0.000 2.117 76 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 76 D C 1.317 177.508 176.300 -0.182 0.000 0.987 76 D CA 1.765 55.653 54.000 -0.187 0.000 0.829 76 D CB -0.380 40.340 40.800 -0.133 0.000 0.961 76 D HN 0.461 nan 8.370 nan 0.000 0.460 77 G N -0.801 107.906 108.800 -0.155 0.000 2.834 77 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.217 77 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.217 77 G C -0.148 174.704 174.900 -0.080 0.000 0.974 77 G CA -0.314 44.706 45.100 -0.135 0.000 0.826 77 G HN 0.382 nan 8.290 nan 0.000 0.584 78 K N 0.191 120.584 120.400 -0.011 0.000 2.427 78 K HA 0.713 5.031 4.320 -0.002 0.000 0.252 78 K C -0.808 175.885 176.600 0.155 0.000 0.931 78 K CA -0.894 55.406 56.287 0.021 0.000 0.793 78 K CB 2.478 34.973 32.500 -0.008 0.000 1.211 78 K HN 0.351 nan 8.250 nan 0.000 0.426 79 L N 3.035 124.254 121.223 -0.007 0.000 2.294 79 L HA 0.659 4.998 4.340 -0.002 0.000 0.283 79 L C -1.380 175.424 176.870 -0.111 0.000 1.015 79 L CA -0.201 54.646 54.840 0.011 0.000 0.831 79 L CB 0.625 42.630 42.059 -0.091 0.000 1.217 79 L HN 0.482 nan 8.230 nan 0.000 0.420 80 I N 4.435 124.936 120.570 -0.115 0.000 2.406 80 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 80 I C -0.203 175.675 176.117 -0.397 0.000 0.999 80 I CA -0.702 60.372 61.300 -0.377 0.000 1.124 80 I CB 1.612 39.174 38.000 -0.730 0.000 1.289 80 I HN 0.478 nan 8.210 nan 0.000 0.441 81 I N 4.882 125.280 120.570 -0.287 0.000 2.710 81 I HA -0.031 4.138 4.170 -0.002 0.000 0.286 81 I C -0.726 175.216 176.117 -0.291 0.000 1.181 81 I CA 0.799 62.003 61.300 -0.160 0.000 1.430 81 I CB 0.061 38.045 38.000 -0.026 0.000 1.367 81 I HN 0.428 nan 8.210 nan 0.000 0.577 82 W N 5.292 126.525 121.300 -0.113 0.000 2.471 82 W HA 0.302 4.962 4.660 -0.001 0.000 0.318 82 W C -0.256 176.197 176.519 -0.111 0.000 1.034 82 W CA -0.704 56.566 57.345 -0.124 0.000 1.224 82 W CB 0.942 30.309 29.460 -0.156 0.000 1.335 82 W HN 0.339 nan 8.180 nan 0.000 0.452 83 D N 1.734 122.192 120.400 0.096 0.000 2.441 83 D HA 0.075 4.714 4.640 -0.002 0.000 0.221 83 D C 1.183 177.569 176.300 0.143 0.000 1.156 83 D CA 0.030 54.060 54.000 0.050 0.000 0.896 83 D CB 0.871 41.671 40.800 -0.000 0.000 1.028 83 D HN 0.310 nan 8.370 nan 0.000 0.509 84 S N 3.309 119.104 115.700 0.157 0.000 2.399 84 S HA -0.211 4.258 4.470 -0.002 0.000 0.231 84 S C 1.723 176.543 174.600 0.367 0.000 1.022 84 S CA 0.556 58.915 58.200 0.264 0.000 0.983 84 S CB -0.476 62.933 63.200 0.349 0.000 0.803 84 S HN 0.462 nan 8.310 nan 0.000 0.480 85 Y N 3.274 123.656 120.300 0.136 0.000 2.114 85 Y HA -0.081 4.468 4.550 -0.001 0.000 0.284 85 Y C 3.171 179.114 175.900 0.072 0.000 1.143 85 Y CA 1.093 59.252 58.100 0.097 0.000 1.135 85 Y CB -1.559 36.949 38.460 0.080 0.000 0.980 85 Y HN 0.526 nan 8.280 nan 0.000 0.499 86 T N -3.622 111.077 114.554 0.241 0.000 3.081 86 T HA 0.046 4.395 4.350 -0.002 0.000 0.250 86 T C 0.986 175.756 174.700 0.117 0.000 1.100 86 T CA 0.728 62.909 62.100 0.136 0.000 1.038 86 T CB -0.749 68.175 68.868 0.093 0.000 0.962 86 T HN 0.422 nan 8.240 nan 0.000 0.516 87 T N 0.247 114.896 114.554 0.159 0.000 4.096 87 T HA -0.257 4.091 4.350 -0.002 0.000 0.343 87 T C -0.310 174.473 174.700 0.140 0.000 0.756 87 T CA 0.984 63.194 62.100 0.183 0.000 1.914 87 T CB -2.904 66.054 68.868 0.150 0.000 1.873 87 T HN 0.831 nan 8.240 nan 0.000 0.850 88 N N 0.532 119.275 118.700 0.071 0.000 2.354 88 N HA 0.487 5.226 4.740 -0.002 0.000 0.287 88 N C -0.563 174.860 175.510 -0.146 0.000 1.016 88 N CA -1.076 51.951 53.050 -0.038 0.000 0.871 88 N CB 1.509 39.971 38.487 -0.041 0.000 1.299 88 N HN 0.546 nan 8.380 nan 0.000 0.482 89 K N 2.014 122.220 120.400 -0.323 0.000 2.401 89 K HA 0.104 4.423 4.320 -0.002 0.000 0.278 89 K C 0.752 177.142 176.600 -0.350 0.000 1.018 89 K CA -0.600 55.386 56.287 -0.501 0.000 0.981 89 K CB 0.986 33.041 32.500 -0.741 0.000 0.933 89 K HN 0.306 nan 8.250 nan 0.000 0.477 90 V N 1.700 121.413 119.914 -0.335 0.000 2.379 90 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 90 V C 0.369 176.142 176.094 -0.535 0.000 1.044 90 V CA 1.079 63.127 62.300 -0.421 0.000 1.036 90 V CB -0.835 30.771 31.823 -0.362 0.000 0.664 90 V HN 0.767 nan 8.190 nan 0.000 0.453 91 H N -1.517 117.395 119.070 -0.264 0.000 3.099 91 H HA 0.648 5.203 4.556 -0.002 0.000 0.342 91 H C -0.665 174.476 175.328 -0.312 0.000 1.054 91 H CA -0.051 55.847 56.048 -0.251 0.000 1.328 91 H CB 1.409 31.041 29.762 -0.218 0.000 1.876 91 H HN 0.318 nan 8.280 nan 0.000 0.495 92 A N 4.244 126.968 122.820 -0.160 0.000 2.287 92 A HA 0.615 4.934 4.320 -0.002 0.000 0.317 92 A C -0.752 176.723 177.584 -0.181 0.000 1.220 92 A CA -0.442 51.464 52.037 -0.219 0.000 0.835 92 A CB 0.252 19.114 19.000 -0.229 0.000 1.180 92 A HN 0.604 nan 8.150 nan 0.000 0.500 93 I N 4.815 125.251 120.570 -0.223 0.000 2.406 93 I HA 0.380 4.549 4.170 -0.002 0.000 0.290 93 I C -2.153 173.831 176.117 -0.222 0.000 0.999 93 I CA -2.201 58.945 61.300 -0.256 0.000 1.124 93 I CB 2.737 40.473 38.000 -0.440 0.000 1.289 93 I HN 0.451 nan 8.210 nan 0.000 0.441 94 P HA 0.246 nan 4.420 nan 0.000 0.281 94 P C -1.112 176.136 177.300 -0.087 0.000 1.252 94 P CA -0.249 62.787 63.100 -0.106 0.000 0.778 94 P CB 0.846 32.503 31.700 -0.072 0.000 0.895 95 L N 4.482 125.661 121.223 -0.074 0.000 2.272 95 L HA 0.386 4.725 4.340 -0.002 0.000 0.289 95 L C 1.665 178.526 176.870 -0.014 0.000 1.032 95 L CA -0.821 54.010 54.840 -0.015 0.000 0.810 95 L CB 1.069 43.115 42.059 -0.022 0.000 1.205 95 L HN 0.325 nan 8.230 nan 0.000 0.422 96 R N 2.211 122.726 120.500 0.026 0.000 4.624 96 R HA 0.258 4.597 4.340 -0.002 0.000 0.214 96 R C -0.852 175.451 176.300 0.005 0.000 2.026 96 R CA 0.196 56.300 56.100 0.006 0.000 1.676 96 R CB -0.174 30.141 30.300 0.025 0.000 1.291 96 R HN 0.556 nan 8.270 nan 0.000 0.739 97 S N -0.985 114.695 115.700 -0.034 0.000 2.552 97 S HA 0.271 4.740 4.470 -0.002 0.000 0.272 97 S C -0.332 174.152 174.600 -0.193 0.000 1.150 97 S CA -0.207 57.964 58.200 -0.049 0.000 0.849 97 S CB 1.792 65.025 63.200 0.055 0.000 1.113 97 S HN 0.387 nan 8.310 nan 0.000 0.458 98 S N 0.915 116.351 115.700 -0.438 0.000 2.687 98 S HA 0.231 4.700 4.470 -0.002 0.000 0.247 98 S C -0.188 174.079 174.600 -0.556 0.000 1.050 98 S CA -0.374 57.447 58.200 -0.632 0.000 1.063 98 S CB 0.140 62.751 63.200 -0.982 0.000 1.039 98 S HN 0.781 nan 8.310 nan 0.000 0.580 99 W N 3.222 124.533 121.300 0.019 0.000 2.926 99 W HA 0.411 5.070 4.660 -0.002 0.000 0.419 99 W C 0.455 176.961 176.519 -0.021 0.000 0.993 99 W CA -0.631 56.708 57.345 -0.009 0.000 2.025 99 W CB -0.151 29.278 29.460 -0.052 0.000 1.152 99 W HN 0.206 nan 8.180 nan 0.000 0.659 100 V N 0.906 120.917 119.914 0.162 0.000 2.655 100 V HA 0.065 4.184 4.120 -0.002 0.000 0.300 100 V C 0.645 176.813 176.094 0.122 0.000 1.044 100 V CA 0.268 62.641 62.300 0.120 0.000 1.095 100 V CB 1.211 33.090 31.823 0.092 0.000 0.952 100 V HN 0.153 nan 8.190 nan 0.000 0.485 101 M N 3.447 123.089 119.600 0.070 0.000 2.333 101 M HA 0.378 4.857 4.480 -0.002 0.000 0.257 101 M C 0.587 176.935 176.300 0.081 0.000 1.078 101 M CA 0.460 55.796 55.300 0.061 0.000 1.005 101 M CB 0.497 33.082 32.600 -0.025 0.000 1.444 101 M HN 0.781 nan 8.290 nan 0.000 0.496 102 T N 0.622 115.214 114.554 0.063 0.000 2.909 102 T HA 0.726 5.074 4.350 -0.002 0.000 0.299 102 T C -1.556 173.171 174.700 0.045 0.000 1.073 102 T CA -0.718 61.406 62.100 0.039 0.000 0.999 102 T CB 1.393 70.260 68.868 -0.001 0.000 1.098 102 T HN 0.433 nan 8.240 nan 0.000 0.477 103 C N 1.729 121.055 119.300 0.042 0.000 3.173 103 C HA 1.053 5.512 4.460 -0.002 0.000 0.310 103 C C -0.425 174.619 174.990 0.091 0.000 1.306 103 C CA -0.691 58.368 59.018 0.070 0.000 1.426 103 C CB 0.593 28.373 27.740 0.067 0.000 1.800 103 C HN 1.193 nan 8.230 nan 0.000 0.470 104 A N 0.534 123.478 122.820 0.207 0.000 2.583 104 A HA 0.892 5.211 4.320 -0.002 0.000 0.289 104 A C -2.239 175.679 177.584 0.556 0.000 1.151 104 A CA -0.388 51.908 52.037 0.432 0.000 0.695 104 A CB 1.442 20.697 19.000 0.424 0.000 1.290 104 A HN 1.385 nan 8.150 nan 0.000 0.419 105 Y N 0.513 121.185 120.300 0.619 0.000 2.333 105 Y HA 0.575 5.123 4.550 -0.002 0.000 0.324 105 Y C 0.333 176.210 175.900 -0.038 0.000 1.033 105 Y CA -0.839 57.353 58.100 0.153 0.000 1.224 105 Y CB 1.329 39.772 38.460 -0.028 0.000 1.120 105 Y HN 1.055 nan 8.280 nan 0.000 0.457 106 A N 7.918 130.649 122.820 -0.150 0.000 2.524 106 A HA 0.267 4.586 4.320 -0.002 0.000 0.250 106 A C -1.549 175.951 177.584 -0.140 0.000 1.078 106 A CA -0.807 50.932 52.037 -0.496 0.000 0.761 106 A CB 0.007 18.455 19.000 -0.921 0.000 1.012 106 A HN 0.665 nan 8.150 nan 0.000 0.500 107 P HA -0.284 nan 4.420 nan 0.000 0.222 107 P C 1.578 178.826 177.300 -0.087 0.000 1.154 107 P CA 2.358 65.422 63.100 -0.060 0.000 0.874 107 P CB -0.008 31.692 31.700 0.000 0.000 0.787 108 S N -2.121 113.547 115.700 -0.055 0.000 2.382 108 S HA 0.015 4.484 4.470 -0.002 0.000 0.228 108 S C 1.979 176.552 174.600 -0.046 0.000 1.027 108 S CA 1.359 59.544 58.200 -0.024 0.000 0.991 108 S CB -1.278 61.947 63.200 0.042 0.000 0.823 108 S HN 0.401 nan 8.310 nan 0.000 0.469 109 G N 1.439 110.211 108.800 -0.047 0.000 2.234 109 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.235 109 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.235 109 G C 0.681 175.653 174.900 0.119 0.000 0.997 109 G CA 0.372 45.484 45.100 0.020 0.000 0.623 109 G HN 0.548 nan 8.290 nan 0.000 0.514 110 N N -0.712 118.007 118.700 0.032 0.000 2.166 110 N HA 0.076 4.815 4.740 -0.002 0.000 0.186 110 N C 0.324 175.671 175.510 -0.272 0.000 1.019 110 N CA 1.129 54.125 53.050 -0.090 0.000 0.856 110 N CB -0.042 38.418 38.487 -0.045 0.000 0.993 110 N HN 0.553 nan 8.380 nan 0.000 0.426 111 Y N -0.257 119.963 120.300 -0.133 0.000 2.393 111 Y HA 0.570 5.118 4.550 -0.002 0.000 0.341 111 Y C -0.397 175.360 175.900 -0.238 0.000 0.988 111 Y CA -0.939 57.053 58.100 -0.180 0.000 1.078 111 Y CB 1.768 40.069 38.460 -0.264 0.000 1.203 111 Y HN -0.325 nan 8.280 nan 0.000 0.453 112 V N 2.734 122.763 119.914 0.191 0.000 2.638 112 V HA 0.835 4.953 4.120 -0.002 0.000 0.306 112 V C -0.960 175.431 176.094 0.494 0.000 1.052 112 V CA -0.679 61.759 62.300 0.230 0.000 0.885 112 V CB 1.753 33.534 31.823 -0.071 0.000 0.999 112 V HN 0.844 nan 8.190 nan 0.000 0.424 113 A N 4.377 127.526 122.820 0.547 0.000 2.343 113 A HA 0.817 5.135 4.320 -0.002 0.000 0.316 113 A C -0.438 177.240 177.584 0.157 0.000 1.104 113 A CA -0.439 51.770 52.037 0.286 0.000 0.768 113 A CB 1.154 20.150 19.000 -0.006 0.000 1.213 113 A HN 1.391 nan 8.150 nan 0.000 0.456 114 C N 0.873 120.258 119.300 0.141 0.000 2.441 114 C HA 0.950 5.409 4.460 -0.002 0.000 0.318 114 C C 0.334 175.345 174.990 0.035 0.000 1.222 114 C CA -0.122 58.952 59.018 0.094 0.000 1.474 114 C CB 0.749 28.566 27.740 0.128 0.000 2.125 114 C HN 1.336 nan 8.230 nan 0.000 0.479 115 G N 1.727 110.529 108.800 0.003 0.000 2.478 115 G HA2 0.780 4.738 3.960 -0.002 0.000 0.317 115 G HA3 0.780 4.738 3.960 -0.002 0.000 0.317 115 G C -0.278 174.634 174.900 0.019 0.000 1.259 115 G CA -0.209 44.876 45.100 -0.026 0.000 0.933 115 G HN 1.529 nan 8.290 nan 0.000 0.478 116 G N 0.707 109.529 108.800 0.037 0.000 2.680 116 G HA2 0.536 4.495 3.960 -0.002 0.000 0.290 116 G HA3 0.536 4.495 3.960 -0.002 0.000 0.290 116 G C 0.387 175.340 174.900 0.088 0.000 1.355 116 G CA -0.967 44.183 45.100 0.084 0.000 0.903 116 G HN 1.218 nan 8.290 nan 0.000 0.474 117 L N -0.619 120.677 121.223 0.121 0.000 2.974 117 L HA 0.297 4.636 4.340 -0.002 0.000 0.250 117 L C 0.097 177.025 176.870 0.098 0.000 1.376 117 L CA -0.247 54.658 54.840 0.108 0.000 1.170 117 L CB -0.423 41.676 42.059 0.067 0.000 1.577 117 L HN 0.444 nan 8.230 nan 0.000 0.429 118 D N -1.083 119.373 120.400 0.093 0.000 2.349 118 D HA -0.066 4.573 4.640 -0.002 0.000 0.214 118 D C -0.072 176.250 176.300 0.037 0.000 1.063 118 D CA -0.330 53.716 54.000 0.076 0.000 0.847 118 D CB -0.163 40.682 40.800 0.077 0.000 0.933 118 D HN 0.420 nan 8.370 nan 0.000 0.513 119 N N 0.653 119.369 118.700 0.026 0.000 2.710 119 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 119 N C -0.388 175.107 175.510 -0.024 0.000 1.059 119 N CA 1.097 54.145 53.050 -0.002 0.000 0.720 119 N CB -1.695 36.810 38.487 0.031 0.000 0.983 119 N HN 0.699 nan 8.380 nan 0.000 0.544 120 I N -5.508 115.022 120.570 -0.067 0.000 2.685 120 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 120 I C -0.527 175.485 176.117 -0.175 0.000 1.292 120 I CA -1.077 60.147 61.300 -0.126 0.000 1.050 120 I CB 1.453 39.405 38.000 -0.080 0.000 1.301 120 I HN -0.000 nan 8.210 nan 0.000 0.425 121 C N 4.700 123.816 119.300 -0.307 0.000 2.394 121 C HA 0.637 5.096 4.460 -0.002 0.000 0.362 121 C C 0.609 175.451 174.990 -0.246 0.000 1.268 121 C CA 0.413 59.262 59.018 -0.282 0.000 1.828 121 C CB 0.136 27.625 27.740 -0.419 0.000 2.442 121 C HN 0.802 nan 8.230 nan 0.000 0.549 122 S N 6.861 122.463 115.700 -0.162 0.000 2.438 122 S HA 0.509 4.978 4.470 -0.002 0.000 0.316 122 S C -0.210 174.244 174.600 -0.243 0.000 1.084 122 S CA -0.371 57.673 58.200 -0.260 0.000 1.107 122 S CB 0.360 63.357 63.200 -0.339 0.000 0.981 122 S HN 0.658 nan 8.310 nan 0.000 0.466 123 I N 4.494 124.948 120.570 -0.193 0.000 2.291 123 I HA 0.258 4.427 4.170 -0.002 0.000 0.290 123 I C -0.691 175.413 176.117 -0.021 0.000 1.050 123 I CA -0.398 60.942 61.300 0.066 0.000 1.245 123 I CB -0.272 37.872 38.000 0.241 0.000 1.405 123 I HN 0.557 nan 8.210 nan 0.000 0.478 124 Y N 4.111 124.463 120.300 0.087 0.000 2.301 124 Y HA 0.209 4.758 4.550 -0.002 0.000 0.325 124 Y C 0.956 176.796 175.900 -0.100 0.000 1.203 124 Y CA -0.374 57.714 58.100 -0.020 0.000 1.255 124 Y CB 0.644 39.058 38.460 -0.077 0.000 1.232 124 Y HN 0.494 nan 8.280 nan 0.000 0.501 125 N N 2.951 121.630 118.700 -0.036 0.000 2.437 125 N HA 0.199 4.938 4.740 -0.002 0.000 0.259 125 N C -0.397 174.994 175.510 -0.198 0.000 0.983 125 N CA -0.203 52.705 53.050 -0.236 0.000 0.937 125 N CB 0.761 39.107 38.487 -0.235 0.000 1.122 125 N HN 0.741 nan 8.380 nan 0.000 0.499 126 L N 1.868 122.952 121.223 -0.233 0.000 2.629 126 L HA 0.217 4.555 4.340 -0.002 0.000 0.230 126 L C 0.870 177.684 176.870 -0.094 0.000 1.151 126 L CA 0.187 54.904 54.840 -0.204 0.000 0.924 126 L CB -0.243 41.721 42.059 -0.159 0.000 1.137 126 L HN 0.208 nan 8.230 nan 0.000 0.457 132 N N -1.084 117.607 118.700 -0.015 0.000 2.515 132 N HA 0.458 5.197 4.740 -0.002 0.000 0.279 132 N C 0.580 176.069 175.510 -0.033 0.000 1.164 132 N CA -0.600 52.438 53.050 -0.020 0.000 0.982 132 N CB 1.370 39.846 38.487 -0.017 0.000 1.170 132 N HN 0.368 nan 8.380 nan 0.000 0.474 133 V N 1.951 121.822 119.914 -0.071 0.000 2.617 133 V HA 0.111 4.230 4.120 -0.002 0.000 0.304 133 V C 0.665 176.764 176.094 0.009 0.000 1.040 133 V CA 0.546 62.803 62.300 -0.073 0.000 1.149 133 V CB -0.131 31.572 31.823 -0.199 0.000 0.914 133 V HN 0.706 nan 8.190 nan 0.000 0.487 134 R N 2.271 122.816 120.500 0.075 0.000 2.734 134 R HA 0.531 4.870 4.340 -0.002 0.000 0.271 134 R C -1.589 174.768 176.300 0.096 0.000 1.021 134 R CA -0.928 55.241 56.100 0.115 0.000 0.893 134 R CB 2.516 32.838 30.300 0.037 0.000 1.244 134 R HN 0.463 nan 8.270 nan 0.000 0.464 135 V N 3.195 123.106 119.914 -0.006 0.000 2.326 135 V HA -0.002 4.116 4.120 -0.002 0.000 0.249 135 V C 1.211 177.203 176.094 -0.169 0.000 1.114 135 V CA 0.474 62.585 62.300 -0.314 0.000 1.028 135 V CB 0.605 32.103 31.823 -0.541 0.000 1.170 135 V HN 0.911 nan 8.190 nan 0.000 0.494 136 S N 4.969 120.602 115.700 -0.111 0.000 2.368 136 S HA 0.056 4.525 4.470 -0.002 0.000 0.225 136 S C 0.950 175.523 174.600 -0.046 0.000 1.030 136 S CA 0.687 58.857 58.200 -0.049 0.000 0.999 136 S CB 0.101 63.298 63.200 -0.005 0.000 0.844 136 S HN 0.634 nan 8.310 nan 0.000 0.459 137 R N 1.474 121.933 120.500 -0.068 0.000 2.807 137 R HA 0.562 4.901 4.340 -0.002 0.000 0.276 137 R C -1.092 175.136 176.300 -0.121 0.000 0.979 137 R CA -0.395 55.673 56.100 -0.054 0.000 0.928 137 R CB 1.673 31.974 30.300 0.003 0.000 1.191 137 R HN 0.506 nan 8.270 nan 0.000 0.471 138 E N 2.602 122.741 120.200 -0.102 0.000 2.290 138 E HA 0.359 4.707 4.350 -0.002 0.000 0.274 138 E C -0.858 175.659 176.600 -0.138 0.000 0.889 138 E CA -0.757 55.557 56.400 -0.143 0.000 0.760 138 E CB 1.923 31.557 29.700 -0.111 0.000 1.206 138 E HN 0.287 nan 8.360 nan 0.000 0.419 139 L N 1.950 123.006 121.223 -0.279 0.000 2.272 139 L HA 0.616 4.955 4.340 -0.002 0.000 0.284 139 L C -0.300 176.335 176.870 -0.392 0.000 1.045 139 L CA -0.693 53.889 54.840 -0.431 0.000 0.842 139 L CB 1.040 42.423 42.059 -1.126 0.000 1.224 139 L HN 0.668 nan 8.230 nan 0.000 0.430 140 A N 2.116 124.915 122.820 -0.037 0.000 2.431 140 A HA 0.680 4.999 4.320 -0.002 0.000 0.318 140 A C 0.736 178.461 177.584 0.235 0.000 1.330 140 A CA -0.192 51.882 52.037 0.062 0.000 0.804 140 A CB 0.768 19.788 19.000 0.034 0.000 1.135 140 A HN 0.815 nan 8.150 nan 0.000 0.483 141 G N 0.077 109.112 108.800 0.392 0.000 2.958 141 G HA2 0.174 4.133 3.960 -0.002 0.000 0.225 141 G HA3 0.174 4.133 3.960 -0.002 0.000 0.225 141 G C 0.218 175.245 174.900 0.212 0.000 1.036 141 G CA 0.028 45.315 45.100 0.311 0.000 0.880 141 G HN 0.650 nan 8.290 nan 0.000 0.557 142 H N 2.066 121.231 119.070 0.158 0.000 2.700 142 H HA 0.198 4.753 4.556 -0.002 0.000 0.269 142 H C 1.884 177.231 175.328 0.032 0.000 1.222 142 H CA 0.461 56.573 56.048 0.106 0.000 1.254 142 H CB 1.288 31.116 29.762 0.109 0.000 1.413 142 H HN 0.238 nan 8.280 nan 0.000 0.507 143 T N 0.445 115.076 114.554 0.128 0.000 2.680 143 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 143 T C 1.286 176.008 174.700 0.037 0.000 1.033 143 T CA 1.124 63.265 62.100 0.068 0.000 1.152 143 T CB -0.297 68.599 68.868 0.046 0.000 0.859 143 T HN 0.528 nan 8.240 nan 0.000 0.452 144 G N 0.891 109.687 108.800 -0.006 0.000 2.569 144 G HA2 0.463 4.422 3.960 -0.002 0.000 0.249 144 G HA3 0.463 4.422 3.960 -0.002 0.000 0.249 144 G C -0.298 174.488 174.900 -0.190 0.000 1.216 144 G CA -0.625 44.384 45.100 -0.152 0.000 0.845 144 G HN 0.721 nan 8.290 nan 0.000 0.568 145 Y N -0.655 119.607 120.300 -0.063 0.000 2.457 145 Y HA 0.385 4.934 4.550 -0.002 0.000 0.341 145 Y C 0.288 176.108 175.900 -0.134 0.000 1.240 145 Y CA -1.310 56.740 58.100 -0.082 0.000 1.437 145 Y CB 0.632 39.049 38.460 -0.072 0.000 1.328 145 Y HN 0.357 nan 8.280 nan 0.000 0.588 146 L N 4.060 125.286 121.223 0.004 0.000 2.270 146 L HA 0.244 4.583 4.340 -0.002 0.000 0.286 146 L C 0.899 177.763 176.870 -0.009 0.000 1.059 146 L CA 0.025 54.790 54.840 -0.125 0.000 0.839 146 L CB 0.539 42.498 42.059 -0.167 0.000 1.221 146 L HN 1.020 nan 8.230 nan 0.000 0.431 147 S N 2.774 118.465 115.700 -0.015 0.000 2.368 147 S HA -0.073 4.396 4.470 -0.002 0.000 0.225 147 S C 0.723 175.311 174.600 -0.020 0.000 1.030 147 S CA 0.360 58.580 58.200 0.033 0.000 0.999 147 S CB -0.255 62.964 63.200 0.031 0.000 0.844 147 S HN 0.670 nan 8.310 nan 0.000 0.459 148 C N 0.094 119.353 119.300 -0.068 0.000 3.312 148 C HA 0.694 5.152 4.460 -0.002 0.000 0.332 148 C C -1.613 173.313 174.990 -0.105 0.000 1.340 148 C CA -0.718 58.257 59.018 -0.072 0.000 1.265 148 C CB 0.913 28.617 27.740 -0.059 0.000 1.563 148 C HN 0.875 nan 8.230 nan 0.000 0.471 149 C N 3.267 122.505 119.300 -0.104 0.000 2.686 149 C HA 0.925 5.384 4.460 -0.002 0.000 0.318 149 C C -1.085 173.839 174.990 -0.111 0.000 1.160 149 C CA -0.716 58.217 59.018 -0.141 0.000 1.396 149 C CB 1.481 29.108 27.740 -0.188 0.000 1.924 149 C HN 0.924 nan 8.230 nan 0.000 0.471 150 R N 1.500 121.923 120.500 -0.128 0.000 2.513 150 R HA 0.600 4.939 4.340 -0.002 0.000 0.301 150 R C -1.230 175.044 176.300 -0.044 0.000 0.968 150 R CA -0.817 55.268 56.100 -0.025 0.000 0.872 150 R CB 1.383 31.677 30.300 -0.010 0.000 1.177 150 R HN 0.832 nan 8.270 nan 0.000 0.444 151 F N 1.876 121.881 119.950 0.091 0.000 2.410 151 F HA 0.157 4.682 4.527 -0.002 0.000 0.334 151 F C 1.529 177.369 175.800 0.066 0.000 1.134 151 F CA 0.143 58.191 58.000 0.079 0.000 1.227 151 F CB 0.788 39.861 39.000 0.121 0.000 1.194 151 F HN 0.402 nan 8.300 nan 0.000 0.571 152 L N 0.379 121.750 121.223 0.246 0.000 2.953 152 L HA 0.230 4.569 4.340 -0.002 0.000 0.258 152 L C -0.971 175.978 176.870 0.131 0.000 1.100 152 L CA 0.190 55.123 54.840 0.154 0.000 0.971 152 L CB 0.398 42.514 42.059 0.095 0.000 1.474 152 L HN 0.626 nan 8.230 nan 0.000 0.540 153 D N -2.436 118.046 120.400 0.138 0.000 2.694 153 D HA 0.115 4.753 4.640 -0.002 0.000 0.260 153 D C -1.270 175.075 176.300 0.074 0.000 1.250 153 D CA -0.619 53.433 54.000 0.087 0.000 0.763 153 D CB 0.786 41.622 40.800 0.060 0.000 1.311 153 D HN -0.304 nan 8.370 nan 0.000 0.420 154 D N 0.290 120.702 120.400 0.021 0.000 2.493 154 D HA 0.161 4.800 4.640 -0.002 0.000 0.240 154 D C 0.556 176.793 176.300 -0.104 0.000 1.142 154 D CA 1.081 55.033 54.000 -0.080 0.000 0.872 154 D CB 0.101 40.884 40.800 -0.028 0.000 1.173 154 D HN 0.391 nan 8.370 nan 0.000 0.467 155 N N 1.374 119.940 118.700 -0.223 0.000 2.967 155 N HA -0.185 4.554 4.740 -0.002 0.000 0.241 155 N C -0.902 174.593 175.510 -0.024 0.000 0.983 155 N CA 0.635 53.605 53.050 -0.134 0.000 0.918 155 N CB -0.768 37.676 38.487 -0.073 0.000 1.109 155 N HN 0.605 nan 8.380 nan 0.000 0.567 156 Q N 0.024 119.836 119.800 0.020 0.000 2.315 156 Q HA 0.694 5.032 4.340 -0.002 0.000 0.273 156 Q C -1.142 174.860 176.000 0.003 0.000 1.053 156 Q CA -0.382 55.441 55.803 0.033 0.000 0.817 156 Q CB 2.914 31.681 28.738 0.048 0.000 1.326 156 Q HN 0.273 nan 8.270 nan 0.000 0.423 157 I N 1.549 122.096 120.570 -0.038 0.000 2.918 157 I HA 0.451 4.620 4.170 -0.002 0.000 0.301 157 I C -1.485 174.607 176.117 -0.042 0.000 1.312 157 I CA -0.964 60.244 61.300 -0.154 0.000 1.007 157 I CB 2.443 40.200 38.000 -0.405 0.000 1.281 157 I HN 0.382 nan 8.210 nan 0.000 0.440 158 V N 3.605 123.457 119.914 -0.104 0.000 2.417 158 V HA 0.556 4.674 4.120 -0.002 0.000 0.291 158 V C 0.033 176.061 176.094 -0.110 0.000 1.024 158 V CA -0.512 61.727 62.300 -0.102 0.000 0.861 158 V CB 1.396 32.977 31.823 -0.404 0.000 0.985 158 V HN 0.802 nan 8.190 nan 0.000 0.436 159 T N 1.060 115.637 114.554 0.039 0.000 2.841 159 T HA 0.643 4.992 4.350 -0.002 0.000 0.283 159 T C 0.014 174.746 174.700 0.052 0.000 1.000 159 T CA -0.402 61.692 62.100 -0.010 0.000 0.977 159 T CB 1.713 70.530 68.868 -0.084 0.000 0.979 159 T HN 0.819 nan 8.240 nan 0.000 0.446 160 S N 2.696 118.346 115.700 -0.083 0.000 2.632 160 S HA 0.707 5.176 4.470 -0.002 0.000 0.267 160 S C 0.126 174.556 174.600 -0.284 0.000 1.276 160 S CA -0.800 57.337 58.200 -0.105 0.000 0.998 160 S CB 1.229 64.362 63.200 -0.112 0.000 0.953 160 S HN 1.079 nan 8.310 nan 0.000 0.547 161 S N -0.740 114.790 115.700 -0.284 0.000 2.595 161 S HA 0.645 5.114 4.470 -0.002 0.000 0.281 161 S C 1.165 175.434 174.600 -0.552 0.000 1.117 161 S CA -0.266 57.638 58.200 -0.494 0.000 0.873 161 S CB 0.958 63.976 63.200 -0.302 0.000 1.108 161 S HN 0.954 nan 8.310 nan 0.000 0.477 162 G N 1.463 109.750 108.800 -0.855 0.000 2.440 162 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.218 162 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.218 162 G C 0.514 175.068 174.900 -0.576 0.000 1.154 162 G CA 0.684 44.846 45.100 -1.564 0.000 0.767 162 G HN 0.832 nan 8.290 nan 0.000 0.552 163 D N 1.040 121.278 120.400 -0.269 0.000 2.423 163 D HA 0.029 4.668 4.640 -0.002 0.000 0.238 163 D C 0.524 176.788 176.300 -0.061 0.000 1.142 163 D CA 0.466 54.421 54.000 -0.074 0.000 0.884 163 D CB 0.714 41.531 40.800 0.029 0.000 1.199 163 D HN 0.165 nan 8.370 nan 0.000 0.438 164 T N 0.781 115.342 114.554 0.012 0.000 3.162 164 T HA 0.315 4.664 4.350 -0.002 0.000 0.264 164 T C 0.098 174.882 174.700 0.141 0.000 0.959 164 T CA -0.327 61.819 62.100 0.077 0.000 1.118 164 T CB -0.165 68.783 68.868 0.133 0.000 0.979 164 T HN 0.441 nan 8.240 nan 0.000 0.679 165 T N 1.104 115.735 114.554 0.129 0.000 2.927 165 T HA 0.375 4.724 4.350 -0.002 0.000 0.350 165 T C -1.236 173.551 174.700 0.145 0.000 1.746 165 T CA -0.939 61.257 62.100 0.159 0.000 1.081 165 T CB 0.483 69.442 68.868 0.151 0.000 1.551 165 T HN 0.701 nan 8.240 nan 0.000 0.489 166 C N 2.998 122.330 119.300 0.053 0.000 2.382 166 C HA 0.971 5.430 4.460 -0.002 0.000 0.327 166 C C 0.670 175.807 174.990 0.245 0.000 1.250 166 C CA -0.394 58.642 59.018 0.032 0.000 1.707 166 C CB 0.194 27.737 27.740 -0.328 0.000 2.272 166 C HN 1.155 nan 8.230 nan 0.000 0.506 167 A N 2.989 125.985 122.820 0.293 0.000 2.330 167 A HA 0.678 4.997 4.320 -0.002 0.000 0.313 167 A C -0.752 176.939 177.584 0.178 0.000 1.124 167 A CA -0.400 51.740 52.037 0.172 0.000 0.774 167 A CB 0.603 19.485 19.000 -0.197 0.000 1.198 167 A HN 0.877 nan 8.150 nan 0.000 0.465 168 L N 2.249 123.562 121.223 0.151 0.000 2.410 168 L HA 0.589 4.928 4.340 -0.002 0.000 0.273 168 L C -1.275 175.519 176.870 -0.127 0.000 1.152 168 L CA -0.164 54.745 54.840 0.114 0.000 0.855 168 L CB -0.194 41.967 42.059 0.170 0.000 1.129 168 L HN 0.618 nan 8.230 nan 0.000 0.463 169 W N 3.964 125.239 121.300 -0.041 0.000 2.600 169 W HA 0.311 4.969 4.660 -0.002 0.000 0.325 169 W C -0.552 175.932 176.519 -0.058 0.000 1.034 169 W CA -0.724 56.586 57.345 -0.059 0.000 1.226 169 W CB 1.219 30.631 29.460 -0.079 0.000 1.379 169 W HN 0.561 nan 8.180 nan 0.000 0.466 170 D N 3.484 123.956 120.400 0.119 0.000 2.374 170 D HA 0.164 4.803 4.640 -0.002 0.000 0.240 170 D C 1.029 177.403 176.300 0.123 0.000 1.229 170 D CA 0.204 54.247 54.000 0.072 0.000 0.895 170 D CB 0.605 41.415 40.800 0.018 0.000 1.046 170 D HN 0.407 nan 8.370 nan 0.000 0.498 171 I N 2.208 122.832 120.570 0.091 0.000 2.226 171 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 171 I C 1.250 177.402 176.117 0.058 0.000 1.100 171 I CA 0.771 62.109 61.300 0.063 0.000 1.374 171 I CB -0.120 37.871 38.000 -0.014 0.000 1.057 171 I HN 0.531 nan 8.210 nan 0.000 0.413 172 E N 1.460 121.684 120.200 0.040 0.000 2.328 172 E HA -0.094 4.255 4.350 -0.002 0.000 0.265 172 E C 0.495 177.125 176.600 0.049 0.000 1.057 172 E CA 0.315 56.741 56.400 0.044 0.000 0.916 172 E CB 0.290 30.011 29.700 0.034 0.000 0.993 172 E HN 0.162 nan 8.360 nan 0.000 0.446 173 T N 3.002 117.588 114.554 0.052 0.000 3.708 173 T HA -0.200 4.149 4.350 -0.002 0.000 0.375 173 T C 0.341 175.080 174.700 0.064 0.000 0.763 173 T CA 0.539 62.669 62.100 0.049 0.000 1.915 173 T CB -1.592 67.296 68.868 0.033 0.000 1.783 173 T HN 0.749 nan 8.240 nan 0.000 0.734 174 G N 1.469 110.331 108.800 0.104 0.000 2.305 174 G HA2 0.421 4.380 3.960 -0.002 0.000 0.243 174 G HA3 0.421 4.380 3.960 -0.002 0.000 0.243 174 G C -0.183 174.797 174.900 0.135 0.000 1.288 174 G CA -0.370 44.821 45.100 0.152 0.000 0.901 174 G HN 0.713 nan 8.290 nan 0.000 0.516 175 Q N 0.865 120.671 119.800 0.009 0.000 2.348 175 Q HA 0.370 4.709 4.340 -0.002 0.000 0.271 175 Q C -0.123 175.681 176.000 -0.325 0.000 1.067 175 Q CA -0.730 55.007 55.803 -0.110 0.000 0.839 175 Q CB 1.796 30.476 28.738 -0.097 0.000 1.354 175 Q HN 0.661 nan 8.270 nan 0.000 0.447 176 Q N 0.539 120.000 119.800 -0.566 0.000 2.244 176 Q HA 0.008 4.347 4.340 -0.002 0.000 0.278 176 Q C 0.312 176.014 176.000 -0.496 0.000 1.093 176 Q CA 0.443 55.715 55.803 -0.886 0.000 0.916 176 Q CB 0.546 28.777 28.738 -0.846 0.000 1.159 176 Q HN 0.741 nan 8.270 nan 0.000 0.384 177 T N 1.647 115.949 114.554 -0.420 0.000 2.737 177 T HA -0.037 4.312 4.350 -0.002 0.000 0.265 177 T C 0.214 174.765 174.700 -0.248 0.000 1.038 177 T CA 1.153 63.114 62.100 -0.231 0.000 1.144 177 T CB 0.311 69.109 68.868 -0.116 0.000 0.866 177 T HN 0.510 nan 8.240 nan 0.000 0.434 178 T N 1.097 115.464 114.554 -0.311 0.000 2.933 178 T HA 0.480 4.828 4.350 -0.002 0.000 0.305 178 T C -0.981 173.333 174.700 -0.643 0.000 1.092 178 T CA -0.612 61.200 62.100 -0.480 0.000 1.008 178 T CB 2.176 70.741 68.868 -0.504 0.000 1.102 178 T HN -0.095 nan 8.240 nan 0.000 0.469 179 T N 3.058 117.179 114.554 -0.720 0.000 2.792 179 T HA 0.652 5.000 4.350 -0.002 0.000 0.280 179 T C -1.089 173.235 174.700 -0.626 0.000 0.990 179 T CA -0.429 61.367 62.100 -0.506 0.000 0.960 179 T CB 0.124 68.811 68.868 -0.302 0.000 0.939 179 T HN 0.342 nan 8.240 nan 0.000 0.439 180 F N 1.959 121.854 119.950 -0.091 0.000 2.467 180 F HA 0.489 5.015 4.527 -0.002 0.000 0.336 180 F C 0.948 176.775 175.800 0.045 0.000 1.123 180 F CA -1.133 56.845 58.000 -0.038 0.000 0.964 180 F CB 1.665 40.478 39.000 -0.312 0.000 1.136 180 F HN 0.446 nan 8.300 nan 0.000 0.447 181 T N -1.358 113.391 114.554 0.325 0.000 3.401 181 T HA 0.493 4.842 4.350 -0.002 0.000 0.341 181 T C 0.571 175.452 174.700 0.301 0.000 1.674 181 T CA -0.355 61.899 62.100 0.256 0.000 1.600 181 T CB 0.608 69.550 68.868 0.123 0.000 0.974 181 T HN 0.750 nan 8.240 nan 0.000 0.672 182 G N 0.636 109.716 108.800 0.467 0.000 2.742 182 G HA2 0.163 4.122 3.960 -0.002 0.000 0.204 182 G HA3 0.163 4.122 3.960 -0.002 0.000 0.204 182 G C 0.489 175.388 174.900 -0.001 0.000 1.126 182 G CA -0.206 44.994 45.100 0.167 0.000 0.829 182 G HN 0.648 nan 8.290 nan 0.000 0.574 183 H N 0.740 119.959 119.070 0.249 0.000 2.679 183 H HA 0.207 4.762 4.556 -0.002 0.000 0.369 183 H C 0.810 176.193 175.328 0.092 0.000 1.178 183 H CA 1.152 57.285 56.048 0.141 0.000 1.419 183 H CB 1.260 31.117 29.762 0.159 0.000 1.458 183 H HN 0.171 nan 8.280 nan 0.000 0.605 184 T N -0.617 114.057 114.554 0.200 0.000 3.092 184 T HA 0.293 4.642 4.350 -0.002 0.000 0.258 184 T C 0.937 175.703 174.700 0.110 0.000 1.031 184 T CA -0.197 61.976 62.100 0.121 0.000 0.925 184 T CB 0.420 69.337 68.868 0.081 0.000 1.036 184 T HN 0.650 nan 8.240 nan 0.000 0.544 185 G N 0.134 109.013 108.800 0.132 0.000 2.605 185 G HA2 0.550 4.509 3.960 -0.002 0.000 0.296 185 G HA3 0.550 4.509 3.960 -0.002 0.000 0.296 185 G C -1.702 173.229 174.900 0.051 0.000 1.304 185 G CA -0.782 44.367 45.100 0.082 0.000 0.941 185 G HN 0.004 nan 8.290 nan 0.000 0.475 186 D N 0.020 120.445 120.400 0.043 0.000 2.455 186 D HA 0.199 4.838 4.640 -0.002 0.000 0.241 186 D C 0.334 176.612 176.300 -0.037 0.000 1.138 186 D CA 0.242 54.245 54.000 0.005 0.000 0.877 186 D CB 1.802 42.686 40.800 0.140 0.000 1.187 186 D HN 0.025 nan 8.370 nan 0.000 0.451 187 V N 4.894 124.744 119.914 -0.107 0.000 2.339 187 V HA -0.011 4.108 4.120 -0.002 0.000 0.261 187 V C 1.513 177.559 176.094 -0.081 0.000 1.058 187 V CA -0.402 61.809 62.300 -0.147 0.000 0.897 187 V CB 0.949 32.676 31.823 -0.160 0.000 1.052 187 V HN 0.467 nan 8.190 nan 0.000 0.480 188 M N 2.065 121.631 119.600 -0.056 0.000 2.132 188 M HA -0.000 4.479 4.480 -0.002 0.000 0.263 188 M C 1.021 177.299 176.300 -0.038 0.000 1.065 188 M CA 1.272 56.561 55.300 -0.018 0.000 1.122 188 M CB -0.348 32.236 32.600 -0.025 0.000 1.365 188 M HN 0.643 nan 8.290 nan 0.000 0.411 189 S N -0.367 115.294 115.700 -0.066 0.000 2.627 189 S HA 0.750 5.218 4.470 -0.002 0.000 0.283 189 S C -1.483 173.084 174.600 -0.055 0.000 1.127 189 S CA -0.915 57.252 58.200 -0.055 0.000 0.863 189 S CB 1.695 64.863 63.200 -0.053 0.000 1.121 189 S HN 0.216 nan 8.310 nan 0.000 0.479 190 L N 0.188 121.388 121.223 -0.038 0.000 2.518 190 L HA 0.969 5.308 4.340 -0.002 0.000 0.257 190 L C -0.725 176.155 176.870 0.018 0.000 0.980 190 L CA -0.244 54.588 54.840 -0.013 0.000 0.837 190 L CB 1.498 43.537 42.059 -0.033 0.000 1.410 190 L HN 0.533 nan 8.230 nan 0.000 0.410 191 S N 1.375 117.113 115.700 0.062 0.000 2.685 191 S HA 0.867 5.336 4.470 -0.002 0.000 0.282 191 S C -1.852 172.986 174.600 0.397 0.000 1.159 191 S CA -0.676 57.627 58.200 0.172 0.000 0.833 191 S CB 1.534 64.749 63.200 0.025 0.000 1.151 191 S HN 0.869 nan 8.310 nan 0.000 0.485 192 L N 1.993 123.648 121.223 0.719 0.000 2.470 192 L HA 0.682 5.021 4.340 -0.002 0.000 0.268 192 L C -0.071 176.891 176.870 0.154 0.000 0.964 192 L CA -0.795 54.435 54.840 0.650 0.000 0.839 192 L CB 1.589 43.843 42.059 0.325 0.000 1.276 192 L HN 0.882 nan 8.230 nan 0.000 0.403 193 A N 5.827 128.606 122.820 -0.068 0.000 2.565 193 A HA 0.245 4.564 4.320 -0.002 0.000 0.237 193 A C -1.994 175.357 177.584 -0.389 0.000 1.053 193 A CA -0.600 50.990 52.037 -0.744 0.000 0.755 193 A CB -0.087 18.797 19.000 -0.193 0.000 0.980 193 A HN 0.642 nan 8.150 nan 0.000 0.506 194 P HA -0.102 nan 4.420 nan 0.000 0.215 194 P C 0.330 177.582 177.300 -0.081 0.000 1.157 194 P CA 1.423 64.431 63.100 -0.154 0.000 0.863 194 P CB -0.012 31.609 31.700 -0.132 0.000 0.787 195 D N -0.324 120.020 120.400 -0.093 0.000 2.741 195 D HA -0.012 4.627 4.640 -0.002 0.000 0.233 195 D C -0.255 176.023 176.300 -0.037 0.000 1.160 195 D CA -0.120 53.860 54.000 -0.034 0.000 1.003 195 D CB -0.731 40.056 40.800 -0.023 0.000 1.064 195 D HN -0.048 nan 8.370 nan 0.000 0.503 196 T N 0.715 115.255 114.554 -0.024 0.000 2.793 196 T HA 0.055 4.404 4.350 -0.002 0.000 0.289 196 T C 0.762 175.508 174.700 0.076 0.000 0.956 196 T CA 0.092 62.205 62.100 0.022 0.000 1.177 196 T CB 0.347 69.258 68.868 0.073 0.000 0.897 196 T HN 0.381 nan 8.240 nan 0.000 0.533 197 R N 3.139 123.700 120.500 0.102 0.000 2.544 197 R HA 0.382 4.721 4.340 -0.002 0.000 0.303 197 R C -0.379 176.027 176.300 0.178 0.000 0.939 197 R CA -0.107 56.069 56.100 0.126 0.000 1.102 197 R CB 0.649 31.008 30.300 0.099 0.000 1.440 197 R HN 0.489 nan 8.270 nan 0.000 0.532 198 L N 0.315 121.664 121.223 0.209 0.000 2.376 198 L HA 0.603 4.942 4.340 -0.002 0.000 0.258 198 L C -1.007 176.083 176.870 0.366 0.000 1.013 198 L CA -1.260 53.730 54.840 0.250 0.000 0.822 198 L CB 1.915 44.124 42.059 0.250 0.000 1.388 198 L HN -0.130 nan 8.230 nan 0.000 0.413 199 F N -0.446 119.663 119.950 0.265 0.000 2.643 199 F HA 0.908 5.433 4.527 -0.002 0.000 0.314 199 F C -1.196 174.686 175.800 0.137 0.000 1.096 199 F CA -1.261 56.884 58.000 0.241 0.000 0.953 199 F CB 1.289 40.334 39.000 0.075 0.000 1.345 199 F HN 0.095 nan 8.300 nan 0.000 0.468 200 V N 1.012 120.894 119.914 -0.055 0.000 2.495 200 V HA 0.778 4.897 4.120 -0.002 0.000 0.298 200 V C -0.378 175.662 176.094 -0.091 0.000 1.031 200 V CA -0.510 61.605 62.300 -0.309 0.000 0.871 200 V CB 0.674 31.933 31.823 -0.939 0.000 0.988 200 V HN 1.071 nan 8.190 nan 0.000 0.432 201 S N 2.983 118.725 115.700 0.071 0.000 2.473 201 S HA 0.822 5.291 4.470 -0.002 0.000 0.307 201 S C -0.039 174.570 174.600 0.016 0.000 1.094 201 S CA -0.023 58.258 58.200 0.134 0.000 1.070 201 S CB 1.494 64.939 63.200 0.407 0.000 1.019 201 S HN 1.501 nan 8.310 nan 0.000 0.480 202 G N 1.710 110.452 108.800 -0.097 0.000 2.370 202 G HA2 0.699 4.658 3.960 -0.002 0.000 0.317 202 G HA3 0.699 4.658 3.960 -0.002 0.000 0.317 202 G C -0.419 174.349 174.900 -0.219 0.000 1.162 202 G CA -0.575 44.449 45.100 -0.126 0.000 0.922 202 G HN 1.196 nan 8.290 nan 0.000 0.454 203 A N 1.252 123.891 122.820 -0.301 0.000 2.423 203 A HA 0.564 4.883 4.320 -0.002 0.000 0.304 203 A C 0.307 177.826 177.584 -0.108 0.000 1.104 203 A CA -0.623 51.224 52.037 -0.317 0.000 0.757 203 A CB 1.062 19.622 19.000 -0.732 0.000 1.313 203 A HN 1.089 nan 8.150 nan 0.000 0.423 204 C N 1.785 121.057 119.300 -0.047 0.000 3.305 204 C HA 0.352 4.811 4.460 -0.002 0.000 0.566 204 C C 0.264 175.276 174.990 0.038 0.000 1.178 204 C CA -0.280 58.741 59.018 0.005 0.000 1.317 204 C CB -2.292 25.461 27.740 0.022 0.000 1.634 204 C HN 0.750 nan 8.230 nan 0.000 0.643 205 D N -0.628 119.808 120.400 0.059 0.000 2.520 205 D HA 0.291 4.930 4.640 -0.002 0.000 0.223 205 D C 1.297 177.657 176.300 0.101 0.000 1.186 205 D CA 0.557 54.615 54.000 0.095 0.000 0.821 205 D CB -0.139 40.754 40.800 0.156 0.000 1.072 205 D HN 0.484 nan 8.370 nan 0.000 0.518 206 A N 0.019 122.892 122.820 0.089 0.000 3.384 206 A HA -0.114 4.205 4.320 -0.002 0.000 0.260 206 A C 0.599 178.275 177.584 0.154 0.000 1.168 206 A CA 0.932 53.037 52.037 0.113 0.000 1.253 206 A CB -2.307 16.768 19.000 0.125 0.000 1.122 206 A HN 0.968 nan 8.150 nan 0.000 0.934 207 S N -1.066 114.728 115.700 0.156 0.000 2.541 207 S HA 0.870 5.339 4.470 -0.002 0.000 0.280 207 S C -0.157 174.574 174.600 0.217 0.000 1.112 207 S CA 0.319 58.620 58.200 0.168 0.000 0.925 207 S CB 1.780 65.062 63.200 0.137 0.000 1.067 207 S HN 2.077 nan 8.310 nan 0.000 0.479 208 A N 2.261 125.158 122.820 0.128 0.000 2.386 208 A HA 0.659 4.978 4.320 -0.002 0.000 0.248 208 A C 0.041 177.694 177.584 0.115 0.000 1.082 208 A CA -0.351 51.751 52.037 0.108 0.000 0.789 208 A CB 0.171 19.092 19.000 -0.131 0.000 1.025 208 A HN 0.831 nan 8.150 nan 0.000 0.490 209 K N 0.374 120.823 120.400 0.081 0.000 2.397 209 K HA 0.528 4.847 4.320 -0.002 0.000 0.253 209 K C -1.438 174.936 176.600 -0.376 0.000 0.932 209 K CA -0.444 55.597 56.287 -0.410 0.000 0.795 209 K CB 1.727 33.670 32.500 -0.928 0.000 1.159 209 K HN 0.559 nan 8.250 nan 0.000 0.424 210 L N 4.865 125.792 121.223 -0.493 0.000 2.296 210 L HA 0.716 5.055 4.340 -0.002 0.000 0.286 210 L C -1.938 174.802 176.870 -0.218 0.000 1.023 210 L CA 0.055 54.821 54.840 -0.124 0.000 0.812 210 L CB 0.423 42.587 42.059 0.174 0.000 1.223 210 L HN 0.563 nan 8.230 nan 0.000 0.421 211 W N 2.423 123.553 121.300 -0.284 0.000 3.107 211 W HA 0.514 5.173 4.660 -0.002 0.000 0.331 211 W C -1.059 175.375 176.519 -0.141 0.000 1.204 211 W CA -1.530 55.694 57.345 -0.203 0.000 1.184 211 W CB 0.277 29.616 29.460 -0.201 0.000 1.421 211 W HN 0.500 nan 8.180 nan 0.000 0.544 212 D N 0.518 121.091 120.400 0.289 0.000 2.232 212 D HA 0.325 4.964 4.640 -0.002 0.000 0.242 212 D C 0.886 177.391 176.300 0.343 0.000 1.093 212 D CA -0.458 53.694 54.000 0.253 0.000 0.845 212 D CB 2.214 43.130 40.800 0.193 0.000 1.124 212 D HN 0.151 nan 8.370 nan 0.000 0.467 213 V N 4.639 124.745 119.914 0.320 0.000 2.343 213 V HA -0.190 3.929 4.120 -0.002 0.000 0.247 213 V C 2.290 178.525 176.094 0.235 0.000 1.051 213 V CA 1.474 63.980 62.300 0.343 0.000 1.036 213 V CB -0.536 31.441 31.823 0.257 0.000 0.654 213 V HN 0.450 nan 8.190 nan 0.000 0.451 214 R N -0.298 120.304 120.500 0.169 0.000 2.119 214 R HA -0.011 4.328 4.340 -0.002 0.000 0.222 214 R C 2.334 178.694 176.300 0.101 0.000 1.088 214 R CA 0.670 56.836 56.100 0.111 0.000 0.984 214 R CB -0.289 30.064 30.300 0.088 0.000 0.884 214 R HN 0.382 nan 8.270 nan 0.000 0.447 215 E N -0.503 119.779 120.200 0.137 0.000 2.072 215 E HA 0.028 4.377 4.350 -0.002 0.000 0.190 215 E C 1.115 177.790 176.600 0.125 0.000 0.982 215 E CA 1.201 57.676 56.400 0.126 0.000 0.803 215 E CB -0.276 29.509 29.700 0.141 0.000 0.755 215 E HN 0.359 nan 8.360 nan 0.000 0.453 216 G N 0.393 109.322 108.800 0.215 0.000 2.203 216 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.263 216 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.263 216 G C 0.225 175.231 174.900 0.177 0.000 1.012 216 G CA 1.006 46.166 45.100 0.101 0.000 0.749 216 G HN 0.130 nan 8.290 nan 0.000 0.512 217 M N -0.999 118.779 119.600 0.296 0.000 2.501 217 M HA 0.367 4.846 4.480 -0.002 0.000 0.293 217 M C 0.123 176.594 176.300 0.285 0.000 1.192 217 M CA -0.784 54.668 55.300 0.253 0.000 0.886 217 M CB 1.939 34.606 32.600 0.113 0.000 1.710 217 M HN 0.272 nan 8.290 nan 0.000 0.457 218 C N 4.226 123.618 119.300 0.153 0.000 2.416 218 C HA 0.283 4.741 4.460 -0.002 0.000 0.355 218 C C 1.690 176.568 174.990 -0.187 0.000 1.211 218 C CA -0.308 58.599 59.018 -0.185 0.000 1.699 218 C CB -0.449 26.876 27.740 -0.692 0.000 2.310 218 C HN 0.903 nan 8.230 nan 0.000 0.539 219 R N 3.148 123.575 120.500 -0.121 0.000 2.081 219 R HA -0.032 4.306 4.340 -0.002 0.000 0.235 219 R C 0.299 176.492 176.300 -0.179 0.000 1.131 219 R CA 1.093 57.139 56.100 -0.089 0.000 0.960 219 R CB -0.150 30.145 30.300 -0.007 0.000 0.856 219 R HN 0.794 nan 8.270 nan 0.000 0.436 220 Q N -0.897 118.729 119.800 -0.290 0.000 2.522 220 Q HA 0.370 4.709 4.340 -0.002 0.000 0.285 220 Q C -1.466 174.175 176.000 -0.598 0.000 0.982 220 Q CA -0.570 54.976 55.803 -0.428 0.000 0.805 220 Q CB 2.518 30.985 28.738 -0.451 0.000 1.457 220 Q HN -0.197 nan 8.270 nan 0.000 0.394 221 T N 1.219 115.372 114.554 -0.668 0.000 2.848 221 T HA 0.685 5.033 4.350 -0.002 0.000 0.285 221 T C -1.365 172.971 174.700 -0.607 0.000 0.995 221 T CA -0.461 61.312 62.100 -0.544 0.000 0.970 221 T CB 0.420 69.061 68.868 -0.379 0.000 0.976 221 T HN 0.291 nan 8.240 nan 0.000 0.441 222 F N 2.087 121.990 119.950 -0.079 0.000 2.482 222 F HA 0.634 5.160 4.527 -0.002 0.000 0.331 222 F C 1.111 176.918 175.800 0.012 0.000 1.115 222 F CA -0.801 57.191 58.000 -0.013 0.000 0.955 222 F CB 1.926 40.862 39.000 -0.106 0.000 1.136 222 F HN 0.602 nan 8.300 nan 0.000 0.452 223 T N -1.924 112.795 114.554 0.275 0.000 2.718 223 T HA 0.741 5.090 4.350 -0.002 0.000 0.267 223 T C 0.627 175.507 174.700 0.300 0.000 0.957 223 T CA -0.440 61.800 62.100 0.234 0.000 1.025 223 T CB 1.339 70.284 68.868 0.128 0.000 1.355 223 T HN 1.302 nan 8.240 nan 0.000 0.572 224 G N -0.025 108.893 108.800 0.196 0.000 2.144 224 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.218 224 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.218 224 G C -0.094 174.827 174.900 0.035 0.000 0.988 224 G CA -0.059 45.112 45.100 0.118 0.000 0.659 224 G HN 1.004 nan 8.290 nan 0.000 0.522 225 H N 0.516 119.676 119.070 0.151 0.000 2.472 225 H HA 0.363 4.918 4.556 -0.002 0.000 0.335 225 H C 1.006 176.381 175.328 0.079 0.000 1.136 225 H CA 0.215 56.330 56.048 0.112 0.000 1.264 225 H CB 1.180 31.020 29.762 0.129 0.000 1.486 225 H HN 0.470 nan 8.280 nan 0.000 0.517 226 E N 0.995 121.313 120.200 0.196 0.000 2.474 226 E HA 0.119 4.468 4.350 -0.002 0.000 0.195 226 E C 0.109 176.774 176.600 0.108 0.000 1.039 226 E CA -0.040 56.433 56.400 0.121 0.000 0.881 226 E CB 1.020 30.767 29.700 0.079 0.000 0.970 226 E HN 0.132 nan 8.360 nan 0.000 0.486 227 S N 0.568 116.343 115.700 0.125 0.000 2.651 227 S HA 0.232 4.701 4.470 -0.002 0.000 0.279 227 S C -1.588 173.036 174.600 0.040 0.000 1.148 227 S CA -0.879 57.364 58.200 0.072 0.000 0.837 227 S CB 1.279 64.512 63.200 0.056 0.000 1.138 227 S HN -0.049 nan 8.310 nan 0.000 0.478 228 D N 1.882 122.289 120.400 0.011 0.000 2.423 228 D HA 0.235 4.874 4.640 -0.002 0.000 0.238 228 D C -0.018 176.240 176.300 -0.069 0.000 1.142 228 D CA 0.416 54.408 54.000 -0.014 0.000 0.884 228 D CB 0.178 40.974 40.800 -0.006 0.000 1.199 228 D HN 0.411 nan 8.370 nan 0.000 0.438 229 I N 1.327 121.850 120.570 -0.078 0.000 2.359 229 I HA 0.196 4.365 4.170 -0.002 0.000 0.294 229 I C 0.773 176.837 176.117 -0.088 0.000 0.987 229 I CA -0.631 60.599 61.300 -0.117 0.000 1.225 229 I CB 1.033 38.968 38.000 -0.109 0.000 1.366 229 I HN 0.247 nan 8.210 nan 0.000 0.466 230 N N 3.624 122.268 118.700 -0.092 0.000 2.266 230 N HA 0.181 4.919 4.740 -0.002 0.000 0.217 230 N C 0.163 175.635 175.510 -0.063 0.000 1.211 230 N CA 0.001 53.010 53.050 -0.068 0.000 0.881 230 N CB 1.424 39.873 38.487 -0.064 0.000 1.153 230 N HN 0.609 nan 8.380 nan 0.000 0.489 231 A N 1.213 123.986 122.820 -0.078 0.000 2.318 231 A HA 0.734 5.053 4.320 -0.002 0.000 0.317 231 A C -0.899 176.664 177.584 -0.035 0.000 1.159 231 A CA -0.410 51.591 52.037 -0.059 0.000 0.799 231 A CB 1.023 19.976 19.000 -0.079 0.000 1.194 231 A HN 0.148 nan 8.150 nan 0.000 0.479 232 I N 1.500 122.060 120.570 -0.016 0.000 2.545 232 I HA 0.570 4.739 4.170 -0.002 0.000 0.292 232 I C -0.785 175.365 176.117 0.056 0.000 1.040 232 I CA -0.139 61.164 61.300 0.005 0.000 1.068 232 I CB 1.707 39.663 38.000 -0.073 0.000 1.251 232 I HN 0.738 nan 8.210 nan 0.000 0.424 233 C N 6.339 125.719 119.300 0.133 0.000 2.802 233 C HA 0.600 5.059 4.460 -0.002 0.000 0.307 233 C C -1.034 174.188 174.990 0.387 0.000 1.222 233 C CA -0.613 58.553 59.018 0.246 0.000 1.580 233 C CB 1.359 29.206 27.740 0.179 0.000 2.119 233 C HN 0.600 nan 8.230 nan 0.000 0.479 234 F N 2.971 123.162 119.950 0.402 0.000 2.443 234 F HA 0.559 5.085 4.527 -0.002 0.000 0.335 234 F C -0.024 175.994 175.800 0.364 0.000 1.104 234 F CA -0.744 57.485 58.000 0.382 0.000 1.013 234 F CB 1.025 40.180 39.000 0.258 0.000 1.136 234 F HN 0.596 nan 8.300 nan 0.000 0.470 235 F N 6.368 126.564 119.950 0.410 0.000 2.440 235 F HA 0.294 4.819 4.527 -0.002 0.000 0.323 235 F C -1.444 174.363 175.800 0.013 0.000 1.192 235 F CA -1.650 56.292 58.000 -0.097 0.000 1.252 235 F CB 0.770 39.674 39.000 -0.160 0.000 1.214 235 F HN 0.372 nan 8.300 nan 0.000 0.578 236 P HA -0.139 nan 4.420 nan 0.000 0.216 236 P C 0.473 177.783 177.300 0.016 0.000 1.153 236 P CA 2.156 65.104 63.100 -0.253 0.000 0.848 236 P CB -0.116 31.317 31.700 -0.445 0.000 0.787 237 N N -1.275 117.581 118.700 0.260 0.000 2.166 237 N HA -0.058 4.681 4.740 -0.002 0.000 0.186 237 N C 1.491 177.111 175.510 0.183 0.000 1.019 237 N CA 1.071 54.261 53.050 0.234 0.000 0.856 237 N CB -0.672 37.988 38.487 0.288 0.000 0.993 237 N HN 0.144 nan 8.380 nan 0.000 0.426 238 G N 0.468 109.449 108.800 0.301 0.000 2.175 238 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.244 238 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.244 238 G C 0.621 175.781 174.900 0.433 0.000 0.982 238 G CA 0.419 45.704 45.100 0.309 0.000 0.641 238 G HN 0.443 nan 8.290 nan 0.000 0.527 239 N N 0.517 119.382 118.700 0.274 0.000 2.166 239 N HA 0.268 5.007 4.740 -0.002 0.000 0.186 239 N C 1.163 176.737 175.510 0.107 0.000 1.019 239 N CA 0.977 54.122 53.050 0.157 0.000 0.856 239 N CB -0.016 38.493 38.487 0.038 0.000 0.993 239 N HN 0.778 nan 8.380 nan 0.000 0.426 240 A N 0.590 123.443 122.820 0.055 0.000 2.355 240 A HA 0.567 4.886 4.320 -0.002 0.000 0.317 240 A C -1.188 176.515 177.584 0.200 0.000 1.094 240 A CA -0.627 51.361 52.037 -0.083 0.000 0.764 240 A CB 0.549 19.297 19.000 -0.420 0.000 1.230 240 A HN 0.216 nan 8.150 nan 0.000 0.448 241 F N 1.014 121.029 119.950 0.108 0.000 2.507 241 F HA 0.815 5.341 4.527 -0.002 0.000 0.325 241 F C 0.203 176.161 175.800 0.264 0.000 1.116 241 F CA -1.368 56.704 58.000 0.121 0.000 0.930 241 F CB 0.893 39.728 39.000 -0.274 0.000 1.146 241 F HN 0.711 nan 8.300 nan 0.000 0.447 242 A N 2.603 125.791 122.820 0.613 0.000 2.407 242 A HA 0.637 4.955 4.320 -0.002 0.000 0.248 242 A C -0.042 177.760 177.584 0.363 0.000 1.082 242 A CA -0.071 52.209 52.037 0.404 0.000 0.785 242 A CB 0.040 19.085 19.000 0.075 0.000 1.020 242 A HN 0.893 nan 8.150 nan 0.000 0.489 243 T N 0.467 115.206 114.554 0.309 0.000 2.900 243 T HA 0.663 5.011 4.350 -0.002 0.000 0.295 243 T C 0.034 174.793 174.700 0.098 0.000 1.044 243 T CA 0.122 62.388 62.100 0.277 0.000 0.995 243 T CB 1.974 71.178 68.868 0.559 0.000 1.072 243 T HN 1.118 nan 8.240 nan 0.000 0.473 244 G N 0.640 109.415 108.800 -0.041 0.000 2.530 244 G HA2 0.604 4.563 3.960 -0.002 0.000 0.316 244 G HA3 0.604 4.563 3.960 -0.002 0.000 0.316 244 G C -0.996 173.738 174.900 -0.276 0.000 1.298 244 G CA -0.394 44.620 45.100 -0.144 0.000 0.948 244 G HN 0.670 nan 8.290 nan 0.000 0.486 245 S N 0.229 115.741 115.700 -0.314 0.000 2.599 245 S HA 0.391 4.860 4.470 -0.002 0.000 0.287 245 S C 0.438 174.963 174.600 -0.126 0.000 1.105 245 S CA -0.633 57.333 58.200 -0.391 0.000 0.899 245 S CB 1.746 64.393 63.200 -0.922 0.000 1.100 245 S HN 0.488 nan 8.310 nan 0.000 0.482 246 D N 1.397 121.754 120.400 -0.072 0.000 2.149 246 D HA -0.050 4.589 4.640 -0.002 0.000 0.198 246 D C -0.024 176.297 176.300 0.034 0.000 0.990 246 D CA 1.217 55.208 54.000 -0.014 0.000 0.839 246 D CB -0.275 40.525 40.800 0.001 0.000 0.948 246 D HN 0.570 nan 8.370 nan 0.000 0.460 247 D N -0.086 120.360 120.400 0.077 0.000 2.449 247 D HA 0.069 4.707 4.640 -0.002 0.000 0.236 247 D C 1.225 177.591 176.300 0.110 0.000 1.149 247 D CA 0.180 54.250 54.000 0.116 0.000 0.878 247 D CB 0.718 41.640 40.800 0.202 0.000 1.198 247 D HN -0.014 nan 8.370 nan 0.000 0.446 248 A N 2.010 124.897 122.820 0.112 0.000 1.940 248 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 248 A C 1.327 179.006 177.584 0.159 0.000 1.176 248 A CA 1.638 53.771 52.037 0.161 0.000 0.631 248 A CB -0.874 18.212 19.000 0.143 0.000 0.814 248 A HN 0.673 nan 8.150 nan 0.000 0.446 249 T N -0.236 114.392 114.554 0.123 0.000 2.817 249 T HA 0.288 4.637 4.350 -0.002 0.000 0.295 249 T C 0.345 175.190 174.700 0.242 0.000 0.958 249 T CA -0.433 61.728 62.100 0.101 0.000 1.157 249 T CB -0.817 68.083 68.868 0.053 0.000 0.898 249 T HN 0.385 nan 8.240 nan 0.000 0.536 250 C N 5.312 124.686 119.300 0.124 0.000 2.692 250 C HA 0.300 4.758 4.460 -0.002 0.000 0.409 250 C C 1.363 176.531 174.990 0.296 0.000 1.284 250 C CA -0.710 58.424 59.018 0.194 0.000 1.909 250 C CB -0.899 26.829 27.740 -0.020 0.000 2.713 250 C HN 0.920 nan 8.230 nan 0.000 0.649 251 R N 0.447 121.163 120.500 0.359 0.000 2.930 251 R HA 0.859 5.198 4.340 -0.002 0.000 0.257 251 R C -1.256 175.128 176.300 0.139 0.000 1.107 251 R CA -0.939 55.215 56.100 0.089 0.000 0.999 251 R CB 1.348 31.550 30.300 -0.163 0.000 1.209 251 R HN 0.672 nan 8.270 nan 0.000 0.486 252 L N 1.313 122.442 121.223 -0.157 0.000 2.404 252 L HA 0.526 4.865 4.340 -0.002 0.000 0.272 252 L C -1.732 174.850 176.870 -0.480 0.000 0.980 252 L CA -0.509 54.289 54.840 -0.071 0.000 0.836 252 L CB 1.058 43.209 42.059 0.153 0.000 1.238 252 L HN 0.377 nan 8.230 nan 0.000 0.408 253 F N 2.741 122.307 119.950 -0.640 0.000 2.443 253 F HA 0.504 5.030 4.527 -0.002 0.000 0.335 253 F C 0.235 175.555 175.800 -0.800 0.000 1.104 253 F CA -0.895 56.611 58.000 -0.823 0.000 1.013 253 F CB 1.192 39.422 39.000 -1.284 0.000 1.136 253 F HN 0.395 nan 8.300 nan 0.000 0.470 254 D N 2.625 122.833 120.400 -0.319 0.000 2.163 254 D HA 0.302 4.941 4.640 -0.002 0.000 0.248 254 D C 1.025 177.286 176.300 -0.064 0.000 1.035 254 D CA -0.283 53.591 54.000 -0.210 0.000 0.872 254 D CB 1.616 42.316 40.800 -0.167 0.000 1.183 254 D HN 0.477 nan 8.370 nan 0.000 0.445 255 L N 2.899 124.140 121.223 0.031 0.000 2.017 255 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 255 L C 2.352 179.321 176.870 0.165 0.000 1.073 255 L CA 0.945 55.899 54.840 0.190 0.000 0.745 255 L CB -0.326 41.862 42.059 0.216 0.000 0.894 255 L HN 0.297 nan 8.230 nan 0.000 0.432 256 R N 0.356 120.910 120.500 0.091 0.000 2.075 256 R HA -0.068 4.271 4.340 -0.002 0.000 0.232 256 R C 2.495 178.833 176.300 0.062 0.000 1.126 256 R CA 1.522 57.662 56.100 0.067 0.000 0.963 256 R CB -0.722 29.600 30.300 0.037 0.000 0.858 256 R HN 0.357 nan 8.270 nan 0.000 0.435 257 A N 0.442 123.291 122.820 0.048 0.000 1.902 257 A HA -0.157 4.161 4.320 -0.002 0.000 0.217 257 A C 0.623 178.262 177.584 0.091 0.000 1.181 257 A CA 1.376 53.438 52.037 0.041 0.000 0.623 257 A CB -0.253 18.748 19.000 0.002 0.000 0.818 257 A HN 0.446 nan 8.150 nan 0.000 0.443 258 D N -1.120 119.391 120.400 0.185 0.000 2.760 258 D HA -0.114 4.525 4.640 -0.002 0.000 0.244 258 D C -0.050 176.449 176.300 0.332 0.000 1.096 258 D CA 1.298 55.499 54.000 0.336 0.000 0.716 258 D CB -1.573 39.313 40.800 0.143 0.000 1.075 258 D HN 0.769 nan 8.370 nan 0.000 0.434 259 Q N -0.825 119.161 119.800 0.310 0.000 2.832 259 Q HA 0.243 4.581 4.340 -0.002 0.000 0.322 259 Q C -0.622 175.404 176.000 0.042 0.000 0.842 259 Q CA -0.974 54.956 55.803 0.211 0.000 0.780 259 Q CB 0.455 29.224 28.738 0.051 0.000 1.411 259 Q HN 0.184 nan 8.270 nan 0.000 0.490 260 E N 1.712 121.820 120.200 -0.154 0.000 2.127 260 E HA 0.120 4.469 4.350 -0.002 0.000 0.262 260 E C 0.532 176.823 176.600 -0.515 0.000 1.144 260 E CA -0.112 55.893 56.400 -0.657 0.000 1.144 260 E CB 0.112 29.400 29.700 -0.688 0.000 1.297 260 E HN 0.574 nan 8.360 nan 0.000 0.469 261 L N 1.919 122.892 121.223 -0.416 0.000 2.058 261 L HA -0.222 4.116 4.340 -0.002 0.000 0.226 261 L C 1.107 177.794 176.870 -0.305 0.000 1.089 261 L CA 1.926 56.586 54.840 -0.301 0.000 0.799 261 L CB -0.429 41.473 42.059 -0.261 0.000 0.900 261 L HN 0.671 nan 8.230 nan 0.000 0.442 262 M N -3.009 116.362 119.600 -0.381 0.000 2.833 262 M HA 0.208 4.687 4.480 -0.002 0.000 0.270 262 M C -0.861 175.087 176.300 -0.586 0.000 1.209 262 M CA -0.347 54.684 55.300 -0.447 0.000 0.826 262 M CB 2.601 34.935 32.600 -0.443 0.000 1.657 262 M HN -0.300 nan 8.290 nan 0.000 0.492 263 T N 0.690 114.892 114.554 -0.586 0.000 2.856 263 T HA 0.645 4.993 4.350 -0.002 0.000 0.283 263 T C -1.677 172.657 174.700 -0.611 0.000 1.008 263 T CA -0.340 61.464 62.100 -0.493 0.000 0.997 263 T CB 0.755 69.447 68.868 -0.294 0.000 0.992 263 T HN 0.379 nan 8.240 nan 0.000 0.454 264 Y N 1.619 121.777 120.300 -0.236 0.000 2.712 264 Y HA 0.558 5.107 4.550 -0.002 0.000 0.328 264 Y C 0.516 176.151 175.900 -0.442 0.000 0.995 264 Y CA -0.804 57.042 58.100 -0.424 0.000 1.283 264 Y CB 1.132 39.057 38.460 -0.891 0.000 1.092 264 Y HN 0.549 nan 8.280 nan 0.000 0.519 265 S N 2.441 118.128 115.700 -0.022 0.000 2.547 265 S HA 0.639 5.108 4.470 -0.002 0.000 0.281 265 S C -1.912 172.863 174.600 0.291 0.000 1.118 265 S CA -0.437 57.816 58.200 0.087 0.000 0.947 265 S CB 1.171 64.391 63.200 0.033 0.000 1.053 265 S HN 0.691 nan 8.310 nan 0.000 0.482 266 H N 2.065 121.257 119.070 0.204 0.000 2.771 266 H HA 0.462 5.017 4.556 -0.002 0.000 0.361 266 H C -1.089 174.298 175.328 0.098 0.000 1.108 266 H CA -0.542 55.613 56.048 0.178 0.000 1.201 266 H CB 1.421 31.328 29.762 0.242 0.000 1.681 266 H HN 0.689 nan 8.280 nan 0.000 0.534 267 D N 3.423 123.576 120.400 -0.413 0.000 2.382 267 D HA 0.036 4.675 4.640 -0.002 0.000 0.240 267 D C 0.172 176.075 176.300 -0.661 0.000 1.146 267 D CA 0.462 54.230 54.000 -0.387 0.000 0.897 267 D CB 0.619 41.280 40.800 -0.231 0.000 1.197 267 D HN 0.673 nan 8.370 nan 0.000 0.432 268 N N -0.377 118.138 118.700 -0.307 0.000 2.984 268 N HA -0.148 4.591 4.740 -0.002 0.000 0.227 268 N C -0.578 174.853 175.510 -0.133 0.000 0.903 268 N CA 0.585 53.508 53.050 -0.212 0.000 0.995 268 N CB -1.027 37.322 38.487 -0.229 0.000 1.065 268 N HN 0.486 nan 8.380 nan 0.000 0.585 269 I N 1.240 121.740 120.570 -0.116 0.000 2.433 269 I HA 0.493 4.662 4.170 -0.002 0.000 0.292 269 I C -0.272 175.840 176.117 -0.008 0.000 1.001 269 I CA -0.641 60.645 61.300 -0.023 0.000 1.119 269 I CB 1.460 39.506 38.000 0.076 0.000 1.289 269 I HN -0.031 nan 8.210 nan 0.000 0.438 270 I N 5.473 126.046 120.570 0.006 0.000 2.580 270 I HA 0.342 4.510 4.170 -0.002 0.000 0.268 270 I C -0.554 175.582 176.117 0.032 0.000 1.261 270 I CA -0.028 61.285 61.300 0.022 0.000 1.115 270 I CB 1.127 39.126 38.000 -0.001 0.000 1.387 270 I HN 0.529 nan 8.210 nan 0.000 0.474 271 C N 1.646 120.995 119.300 0.081 0.000 3.279 271 C HA 0.755 5.213 4.460 -0.002 0.000 0.362 271 C C 1.109 176.156 174.990 0.095 0.000 1.706 271 C CA -0.023 59.041 59.018 0.077 0.000 1.128 271 C CB 0.991 28.767 27.740 0.060 0.000 1.990 271 C HN 1.003 nan 8.230 nan 0.000 0.416 272 G N 0.489 109.314 108.800 0.042 0.000 2.661 272 G HA2 0.396 4.355 3.960 -0.002 0.000 0.272 272 G HA3 0.396 4.355 3.960 -0.002 0.000 0.272 272 G C 0.120 174.987 174.900 -0.055 0.000 1.296 272 G CA 0.220 45.308 45.100 -0.020 0.000 0.998 272 G HN 0.622 nan 8.290 nan 0.000 0.553 273 I N -0.734 119.740 120.570 -0.159 0.000 4.390 273 I HA 0.090 4.258 4.170 -0.002 0.000 0.334 273 I C 1.220 177.168 176.117 -0.281 0.000 1.379 273 I CA -0.058 61.060 61.300 -0.302 0.000 1.197 273 I CB -0.082 37.798 38.000 -0.200 0.000 1.396 273 I HN 0.407 nan 8.210 nan 0.000 0.511 274 T N 3.535 117.971 114.554 -0.196 0.000 2.822 274 T HA 0.226 4.575 4.350 -0.002 0.000 0.288 274 T C 0.354 174.978 174.700 -0.126 0.000 0.991 274 T CA 1.355 63.376 62.100 -0.131 0.000 1.176 274 T CB -0.275 68.538 68.868 -0.091 0.000 0.951 274 T HN 0.697 nan 8.240 nan 0.000 0.526 275 S N 1.781 117.424 115.700 -0.094 0.000 2.772 275 S HA 0.032 4.500 4.470 -0.002 0.000 0.857 275 S C -0.746 173.801 174.600 -0.089 0.000 0.842 275 S CA -0.618 57.550 58.200 -0.055 0.000 1.520 275 S CB -1.953 61.241 63.200 -0.011 0.000 1.093 275 S HN 1.864 nan 8.310 nan 0.000 0.224 276 V N -0.802 119.075 119.914 -0.061 0.000 3.130 276 V HA 1.087 5.206 4.120 -0.002 0.000 0.310 276 V C 0.204 176.253 176.094 -0.074 0.000 1.158 276 V CA -0.033 62.200 62.300 -0.112 0.000 1.029 276 V CB 1.564 33.301 31.823 -0.143 0.000 1.057 276 V HN 1.604 nan 8.190 nan 0.000 0.436 277 S N 0.159 115.751 115.700 -0.180 0.000 2.800 277 S HA 0.906 5.375 4.470 -0.002 0.000 0.293 277 S C -2.008 172.408 174.600 -0.307 0.000 1.209 277 S CA -0.278 57.847 58.200 -0.124 0.000 0.884 277 S CB 1.729 64.929 63.200 0.001 0.000 1.244 277 S HN 0.899 nan 8.310 nan 0.000 0.540 278 F N 2.270 122.232 119.950 0.021 0.000 3.508 278 F HA 0.246 4.772 4.527 -0.002 0.000 0.414 278 F C 0.322 176.091 175.800 -0.052 0.000 1.119 278 F CA -0.818 57.171 58.000 -0.019 0.000 1.383 278 F CB 0.698 39.673 39.000 -0.042 0.000 2.460 278 F HN 0.505 nan 8.300 nan 0.000 0.737 279 S N 1.223 117.013 115.700 0.150 0.000 2.553 279 S HA -0.007 4.462 4.470 -0.002 0.000 0.293 279 S C 0.399 175.021 174.600 0.037 0.000 1.296 279 S CA -0.384 57.856 58.200 0.066 0.000 1.046 279 S CB 0.598 63.827 63.200 0.049 0.000 0.810 279 S HN 0.540 nan 8.310 nan 0.000 0.505 280 K N 1.554 121.952 120.400 -0.004 0.000 2.561 280 K HA 0.053 4.372 4.320 -0.002 0.000 0.280 280 K C 1.194 177.752 176.600 -0.070 0.000 0.975 280 K CA 1.249 57.511 56.287 -0.041 0.000 1.024 280 K CB -0.038 32.444 32.500 -0.031 0.000 0.883 280 K HN 1.431 nan 8.250 nan 0.000 0.496 281 S N 0.981 116.596 115.700 -0.141 0.000 2.765 281 S HA -0.158 4.310 4.470 -0.002 0.000 0.266 281 S C 0.817 175.189 174.600 -0.381 0.000 1.302 281 S CA 1.054 59.149 58.200 -0.175 0.000 1.274 281 S CB -2.457 60.709 63.200 -0.058 0.000 1.559 281 S HN 1.709 nan 8.310 nan 0.000 0.658 282 G N 1.971 110.458 108.800 -0.521 0.000 2.305 282 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.287 282 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.287 282 G C 0.238 174.998 174.900 -0.234 0.000 1.036 282 G CA 1.173 45.694 45.100 -0.964 0.000 0.887 282 G HN 1.570 nan 8.290 nan 0.000 0.505 283 R N -1.050 119.496 120.500 0.076 0.000 2.472 283 R HA 0.574 4.912 4.340 -0.002 0.000 0.279 283 R C 0.256 176.704 176.300 0.248 0.000 0.953 283 R CA -0.316 55.913 56.100 0.215 0.000 1.088 283 R CB 0.308 30.691 30.300 0.137 0.000 1.197 283 R HN 0.342 nan 8.270 nan 0.000 0.536 284 L N 1.748 123.147 121.223 0.294 0.000 2.385 284 L HA 0.455 4.794 4.340 -0.002 0.000 0.273 284 L C -1.464 175.493 176.870 0.146 0.000 0.990 284 L CA -1.430 53.523 54.840 0.189 0.000 0.821 284 L CB 2.216 44.337 42.059 0.103 0.000 1.279 284 L HN 0.085 nan 8.230 nan 0.000 0.412 285 L N 5.126 126.376 121.223 0.045 0.000 2.280 285 L HA 0.439 4.778 4.340 -0.002 0.000 0.287 285 L C -0.802 176.054 176.870 -0.023 0.000 1.023 285 L CA -0.269 54.472 54.840 -0.165 0.000 0.819 285 L CB 1.206 43.069 42.059 -0.328 0.000 1.212 285 L HN 0.347 nan 8.230 nan 0.000 0.420 286 L N 5.680 126.830 121.223 -0.121 0.000 2.313 286 L HA 0.624 4.963 4.340 -0.002 0.000 0.273 286 L C -0.108 176.732 176.870 -0.050 0.000 1.028 286 L CA -0.267 54.554 54.840 -0.032 0.000 0.871 286 L CB 0.793 42.826 42.059 -0.044 0.000 1.242 286 L HN 0.737 nan 8.230 nan 0.000 0.434 287 A N 2.239 125.085 122.820 0.043 0.000 2.356 287 A HA 0.834 5.153 4.320 -0.002 0.000 0.310 287 A C 0.301 177.879 177.584 -0.010 0.000 1.075 287 A CA -0.294 51.705 52.037 -0.064 0.000 0.746 287 A CB 1.551 20.441 19.000 -0.184 0.000 1.221 287 A HN 0.667 nan 8.150 nan 0.000 0.443 288 G N 0.023 108.739 108.800 -0.140 0.000 2.557 288 G HA2 0.576 4.534 3.960 -0.002 0.000 0.292 288 G HA3 0.576 4.534 3.960 -0.002 0.000 0.292 288 G C -1.071 173.583 174.900 -0.409 0.000 1.237 288 G CA -0.344 44.727 45.100 -0.048 0.000 0.978 288 G HN 0.584 nan 8.290 nan 0.000 0.498 289 Y N -1.684 118.643 120.300 0.044 0.000 2.524 289 Y HA 0.284 4.833 4.550 -0.001 0.000 0.347 289 Y C 0.836 176.718 175.900 -0.030 0.000 1.005 289 Y CA -0.765 57.345 58.100 0.017 0.000 1.025 289 Y CB 2.348 40.834 38.460 0.044 0.000 1.275 289 Y HN 0.509 nan 8.280 nan 0.000 0.460 290 D N 0.653 121.109 120.400 0.092 0.000 2.104 290 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 290 D C 0.419 176.694 176.300 -0.041 0.000 0.994 290 D CA 1.853 55.828 54.000 -0.043 0.000 0.830 290 D CB -0.236 40.533 40.800 -0.052 0.000 0.959 290 D HN 0.793 nan 8.370 nan 0.000 0.452 291 D N -1.026 119.345 120.400 -0.048 0.000 2.356 291 D HA -0.051 4.588 4.640 -0.002 0.000 0.258 291 D C 0.548 176.802 176.300 -0.077 0.000 1.279 291 D CA -0.327 53.497 54.000 -0.293 0.000 1.016 291 D CB -0.302 40.352 40.800 -0.243 0.000 1.107 291 D HN 0.178 nan 8.370 nan 0.000 0.544 292 F N -1.536 118.468 119.950 0.091 0.000 2.769 292 F HA 0.258 4.784 4.527 -0.003 0.000 0.304 292 F C 0.161 176.066 175.800 0.175 0.000 1.158 292 F CA -0.797 57.279 58.000 0.126 0.000 1.398 292 F CB -1.227 37.858 39.000 0.142 0.000 1.094 292 F HN 0.252 nan 8.300 nan 0.000 0.553 293 N N -0.653 118.224 118.700 0.297 0.000 2.961 293 N HA 0.172 4.911 4.740 -0.002 0.000 0.245 293 N C -1.335 174.314 175.510 0.231 0.000 1.404 293 N CA -1.306 51.894 53.050 0.250 0.000 0.880 293 N CB 0.882 39.457 38.487 0.147 0.000 1.461 293 N HN 0.064 nan 8.380 nan 0.000 0.510 294 C N 1.213 120.615 119.300 0.169 0.000 2.644 294 C HA 0.531 4.990 4.460 -0.002 0.000 0.417 294 C C -0.251 174.783 174.990 0.073 0.000 1.304 294 C CA -0.263 58.841 59.018 0.143 0.000 2.035 294 C CB -1.009 26.765 27.740 0.058 0.000 2.673 294 C HN 0.614 nan 8.230 nan 0.000 0.602 295 N N 3.139 121.969 118.700 0.216 0.000 2.314 295 N HA 0.485 5.224 4.740 -0.002 0.000 0.294 295 N C -1.144 174.417 175.510 0.086 0.000 1.029 295 N CA -0.310 52.792 53.050 0.086 0.000 0.845 295 N CB 2.296 40.853 38.487 0.116 0.000 1.321 295 N HN 0.661 nan 8.380 nan 0.000 0.481 296 V N 2.311 122.123 119.914 -0.169 0.000 2.465 296 V HA 0.435 4.554 4.120 -0.002 0.000 0.279 296 V C -0.564 175.357 176.094 -0.288 0.000 1.045 296 V CA -0.353 61.874 62.300 -0.121 0.000 0.938 296 V CB 0.282 32.017 31.823 -0.147 0.000 0.986 296 V HN 0.549 nan 8.190 nan 0.000 0.467 297 W N 0.881 122.118 121.300 -0.105 0.000 2.882 297 W HA 0.489 5.150 4.660 0.001 0.000 0.345 297 W C -0.273 176.232 176.519 -0.023 0.000 1.125 297 W CA -0.818 56.481 57.345 -0.077 0.000 1.167 297 W CB 0.924 30.268 29.460 -0.194 0.000 1.431 297 W HN 0.366 nan 8.180 nan 0.000 0.543 298 D N 1.088 121.677 120.400 0.314 0.000 2.396 298 D HA 0.340 4.978 4.640 -0.002 0.000 0.225 298 D C 0.906 177.465 176.300 0.432 0.000 1.121 298 D CA 0.145 54.306 54.000 0.268 0.000 0.853 298 D CB 1.767 42.684 40.800 0.195 0.000 1.043 298 D HN 0.501 nan 8.370 nan 0.000 0.500 299 A N 4.487 127.554 122.820 0.411 0.000 1.933 299 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 299 A C 2.236 180.103 177.584 0.471 0.000 1.175 299 A CA 0.821 53.217 52.037 0.598 0.000 0.628 299 A CB -0.312 19.065 19.000 0.629 0.000 0.814 299 A HN 0.690 nan 8.150 nan 0.000 0.444 300 L N -1.304 120.108 121.223 0.315 0.000 2.083 300 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 300 L C 2.108 179.063 176.870 0.141 0.000 1.083 300 L CA 1.425 56.379 54.840 0.190 0.000 0.752 300 L CB -0.195 41.957 42.059 0.155 0.000 0.899 300 L HN 0.318 nan 8.230 nan 0.000 0.433 301 K N -1.017 119.487 120.400 0.173 0.000 2.373 301 K HA 0.247 4.565 4.320 -0.002 0.000 0.200 301 K C 0.786 177.475 176.600 0.148 0.000 1.054 301 K CA 0.639 56.998 56.287 0.121 0.000 1.065 301 K CB 1.093 33.649 32.500 0.094 0.000 0.886 301 K HN 0.121 nan 8.250 nan 0.000 0.546 302 A N 2.347 125.337 122.820 0.282 0.000 2.822 302 A HA -0.169 4.149 4.320 -0.002 0.000 0.287 302 A C -0.852 176.963 177.584 0.384 0.000 1.479 302 A CA 1.188 53.439 52.037 0.357 0.000 0.779 302 A CB -1.634 17.360 19.000 -0.010 0.000 1.022 302 A HN 0.269 nan 8.150 nan 0.000 0.532 303 D N -0.387 120.199 120.400 0.309 0.000 2.505 303 D HA 0.516 5.154 4.640 -0.002 0.000 0.249 303 D C 0.249 176.534 176.300 -0.025 0.000 1.082 303 D CA -0.447 53.627 54.000 0.124 0.000 0.839 303 D CB 1.138 41.962 40.800 0.040 0.000 1.317 303 D HN 0.602 nan 8.370 nan 0.000 0.497 304 R N 0.740 121.045 120.500 -0.325 0.000 2.196 304 R HA 0.669 5.008 4.340 -0.002 0.000 0.340 304 R C 0.238 176.274 176.300 -0.440 0.000 1.043 304 R CA -0.687 54.987 56.100 -0.710 0.000 0.883 304 R CB 0.826 30.293 30.300 -1.389 0.000 1.078 304 R HN 0.272 nan 8.270 nan 0.000 0.462 305 A N 2.365 124.988 122.820 -0.329 0.000 2.430 305 A HA 0.424 4.742 4.320 -0.002 0.000 0.243 305 A C 0.462 177.909 177.584 -0.228 0.000 1.254 305 A CA 0.218 52.120 52.037 -0.225 0.000 0.914 305 A CB 0.484 19.402 19.000 -0.137 0.000 0.998 305 A HN 0.808 nan 8.150 nan 0.000 0.515 306 G N -0.894 107.724 108.800 -0.303 0.000 2.704 306 G HA2 0.584 4.543 3.960 -0.002 0.000 0.293 306 G HA3 0.584 4.543 3.960 -0.002 0.000 0.293 306 G C -1.300 173.426 174.900 -0.289 0.000 1.421 306 G CA 0.063 45.005 45.100 -0.263 0.000 0.870 306 G HN 1.152 nan 8.290 nan 0.000 0.492 307 V N -1.522 118.233 119.914 -0.264 0.000 2.752 307 V HA 0.672 4.791 4.120 -0.002 0.000 0.302 307 V C -0.826 175.069 176.094 -0.332 0.000 1.133 307 V CA -0.993 61.157 62.300 -0.251 0.000 0.919 307 V CB 1.216 32.931 31.823 -0.179 0.000 1.026 307 V HN 0.748 nan 8.190 nan 0.000 0.429 308 L N 4.195 125.129 121.223 -0.480 0.000 2.277 308 L HA 0.808 5.147 4.340 -0.002 0.000 0.284 308 L C 0.867 177.590 176.870 -0.246 0.000 1.028 308 L CA -0.393 53.899 54.840 -0.913 0.000 0.835 308 L CB 1.669 42.472 42.059 -2.093 0.000 1.215 308 L HN 0.893 nan 8.230 nan 0.000 0.425 309 A N 2.193 125.039 122.820 0.045 0.000 2.610 309 A HA 0.373 4.692 4.320 -0.002 0.000 0.286 309 A C 1.636 179.334 177.584 0.189 0.000 1.306 309 A CA 0.287 52.407 52.037 0.138 0.000 0.942 309 A CB -0.055 18.994 19.000 0.081 0.000 1.112 309 A HN 0.851 nan 8.150 nan 0.000 0.527 310 G N -0.321 108.625 108.800 0.242 0.000 2.418 310 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.217 310 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.217 310 G C 0.713 175.612 174.900 -0.003 0.000 1.158 310 G CA 0.389 45.510 45.100 0.035 0.000 0.771 310 G HN 0.644 nan 8.290 nan 0.000 0.545 311 H N 1.179 120.343 119.070 0.156 0.000 2.964 311 H HA 0.045 4.601 4.556 -0.001 0.000 0.328 311 H C 1.115 176.433 175.328 -0.016 0.000 1.030 311 H CA -0.169 55.924 56.048 0.075 0.000 1.445 311 H CB 0.680 30.507 29.762 0.108 0.000 1.449 311 H HN 0.201 nan 8.280 nan 0.000 0.581 312 D N 1.872 122.302 120.400 0.050 0.000 2.204 312 D HA -0.242 4.397 4.640 -0.002 0.000 0.189 312 D C 0.560 176.553 176.300 -0.511 0.000 1.006 312 D CA 1.827 55.747 54.000 -0.133 0.000 0.855 312 D CB 0.302 41.072 40.800 -0.049 0.000 0.946 312 D HN 0.530 nan 8.370 nan 0.000 0.448 313 N N -1.189 117.320 118.700 -0.317 0.000 2.751 313 N HA 0.085 4.824 4.740 -0.002 0.000 0.238 313 N C -1.700 173.812 175.510 0.002 0.000 1.351 313 N CA -0.288 52.443 53.050 -0.531 0.000 0.751 313 N CB 0.216 38.621 38.487 -0.137 0.000 1.342 313 N HN 0.150 nan 8.380 nan 0.000 0.540 314 R N 0.971 121.608 120.500 0.228 0.000 2.011 314 R HA -0.095 4.243 4.340 -0.002 0.000 0.379 314 R C -1.880 174.356 176.300 -0.106 0.000 1.107 314 R CA 0.336 56.513 56.100 0.128 0.000 0.754 314 R CB -2.090 28.068 30.300 -0.236 0.000 2.460 314 R HN 0.036 nan 8.270 nan 0.000 0.482 315 V N 5.058 125.001 119.914 0.049 0.000 2.434 315 V HA -0.024 4.095 4.120 -0.002 0.000 0.281 315 V C 1.984 178.046 176.094 -0.054 0.000 1.005 315 V CA 0.756 63.075 62.300 0.033 0.000 1.089 315 V CB 0.804 32.782 31.823 0.257 0.000 0.978 315 V HN 0.901 nan 8.190 nan 0.000 0.474 316 S N 3.374 119.047 115.700 -0.046 0.000 2.362 316 S HA -0.028 4.441 4.470 -0.002 0.000 0.221 316 S C 0.786 175.418 174.600 0.053 0.000 1.032 316 S CA 0.456 58.669 58.200 0.022 0.000 0.973 316 S CB -0.140 63.179 63.200 0.199 0.000 0.849 316 S HN 0.987 nan 8.310 nan 0.000 0.465 317 C N 1.032 120.377 119.300 0.074 0.000 2.985 317 C HA 0.914 5.373 4.460 -0.002 0.000 0.314 317 C C -1.360 173.716 174.990 0.143 0.000 1.215 317 C CA -1.542 57.532 59.018 0.094 0.000 1.414 317 C CB 0.755 28.554 27.740 0.098 0.000 1.842 317 C HN 0.575 nan 8.230 nan 0.000 0.477 318 L N 0.656 121.978 121.223 0.167 0.000 2.393 318 L HA 1.084 5.423 4.340 -0.002 0.000 0.260 318 L C -0.159 176.888 176.870 0.296 0.000 1.002 318 L CA -0.917 54.068 54.840 0.241 0.000 0.818 318 L CB 1.143 43.328 42.059 0.210 0.000 1.369 318 L HN 1.295 nan 8.230 nan 0.000 0.412 319 G N 0.380 109.446 108.800 0.443 0.000 2.571 319 G HA2 0.686 4.645 3.960 -0.002 0.000 0.304 319 G HA3 0.686 4.645 3.960 -0.002 0.000 0.304 319 G C -1.683 173.313 174.900 0.159 0.000 1.314 319 G CA -0.815 44.619 45.100 0.557 0.000 0.975 319 G HN 0.551 nan 8.290 nan 0.000 0.485 320 V N 1.485 121.381 119.914 -0.031 0.000 2.459 320 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 320 V C 0.787 176.601 176.094 -0.467 0.000 1.029 320 V CA -0.681 61.472 62.300 -0.244 0.000 0.874 320 V CB 1.632 33.420 31.823 -0.058 0.000 0.985 320 V HN 1.053 nan 8.190 nan 0.000 0.438 321 T N 0.070 114.212 114.554 -0.686 0.000 2.928 321 T HA 0.043 4.392 4.350 -0.002 0.000 0.305 321 T C 0.711 175.281 174.700 -0.217 0.000 1.035 321 T CA -0.255 61.497 62.100 -0.580 0.000 1.145 321 T CB 0.585 69.148 68.868 -0.508 0.000 0.963 321 T HN 0.621 nan 8.240 nan 0.000 0.545 322 D N 1.717 122.055 120.400 -0.103 0.000 2.178 322 D HA -0.074 4.565 4.640 -0.002 0.000 0.201 322 D C 1.677 177.957 176.300 -0.034 0.000 0.980 322 D CA 1.338 55.317 54.000 -0.034 0.000 0.842 322 D CB -0.180 40.620 40.800 0.001 0.000 0.948 322 D HN 0.885 nan 8.370 nan 0.000 0.472 323 D N -1.106 119.271 120.400 -0.039 0.000 2.350 323 D HA 0.010 4.649 4.640 -0.002 0.000 0.216 323 D C 1.635 177.915 176.300 -0.034 0.000 0.968 323 D CA 1.043 55.031 54.000 -0.020 0.000 0.894 323 D CB -0.520 40.281 40.800 0.002 0.000 0.909 323 D HN 0.211 nan 8.370 nan 0.000 0.520 324 G N -0.266 108.496 108.800 -0.063 0.000 2.179 324 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.260 324 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.260 324 G C 1.076 175.935 174.900 -0.069 0.000 0.977 324 G CA 0.564 45.627 45.100 -0.062 0.000 0.641 324 G HN 0.238 nan 8.290 nan 0.000 0.533 325 M N -0.113 119.439 119.600 -0.079 0.000 2.132 325 M HA 0.296 4.775 4.480 -0.002 0.000 0.263 325 M C 1.407 177.666 176.300 -0.069 0.000 1.065 325 M CA 2.033 57.299 55.300 -0.058 0.000 1.122 325 M CB -0.780 31.806 32.600 -0.024 0.000 1.365 325 M HN 1.091 nan 8.290 nan 0.000 0.411 326 A N -0.316 122.404 122.820 -0.166 0.000 2.587 326 A HA 0.647 4.966 4.320 -0.002 0.000 0.293 326 A C -1.016 176.452 177.584 -0.193 0.000 1.087 326 A CA -0.707 51.258 52.037 -0.120 0.000 0.692 326 A CB 1.621 20.587 19.000 -0.056 0.000 1.291 326 A HN -0.025 nan 8.150 nan 0.000 0.407 327 V N 0.920 120.872 119.914 0.064 0.000 2.427 327 V HA 0.660 4.779 4.120 -0.002 0.000 0.286 327 V C 0.524 176.860 176.094 0.403 0.000 1.034 327 V CA -0.063 62.337 62.300 0.167 0.000 0.893 327 V CB 1.311 33.257 31.823 0.204 0.000 0.982 327 V HN 1.311 nan 8.190 nan 0.000 0.452 328 A N 3.531 126.664 122.820 0.521 0.000 2.288 328 A HA 0.788 5.107 4.320 -0.002 0.000 0.320 328 A C 0.201 178.085 177.584 0.500 0.000 1.217 328 A CA -0.412 52.044 52.037 0.699 0.000 0.840 328 A CB 0.931 20.715 19.000 1.308 0.000 1.179 328 A HN 0.926 nan 8.150 nan 0.000 0.504 329 T N 0.032 114.840 114.554 0.423 0.000 2.807 329 T HA 0.691 5.040 4.350 -0.002 0.000 0.279 329 T C 0.085 174.996 174.700 0.352 0.000 0.993 329 T CA -0.110 62.268 62.100 0.464 0.000 0.970 329 T CB 1.605 70.885 68.868 0.686 0.000 0.950 329 T HN 1.119 nan 8.240 nan 0.000 0.441 330 G N 1.117 110.035 108.800 0.197 0.000 2.370 330 G HA2 0.532 4.491 3.960 -0.002 0.000 0.317 330 G HA3 0.532 4.491 3.960 -0.002 0.000 0.317 330 G C -0.652 174.139 174.900 -0.183 0.000 1.162 330 G CA -0.656 44.443 45.100 -0.001 0.000 0.922 330 G HN 0.902 nan 8.290 nan 0.000 0.454 331 S N 1.388 116.851 115.700 -0.395 0.000 2.566 331 S HA 0.397 4.866 4.470 -0.002 0.000 0.298 331 S C 0.306 174.865 174.600 -0.069 0.000 1.083 331 S CA -0.742 57.178 58.200 -0.465 0.000 0.978 331 S CB 0.894 63.371 63.200 -1.204 0.000 1.073 331 S HN 0.532 nan 8.310 nan 0.000 0.491 332 W N 2.160 123.351 121.300 -0.181 0.000 2.468 332 W HA -0.018 4.641 4.660 -0.002 0.000 0.262 332 W C 1.682 178.130 176.519 -0.118 0.000 1.241 332 W CA 1.248 58.523 57.345 -0.118 0.000 1.232 332 W CB -0.875 28.574 29.460 -0.018 0.000 1.124 332 W HN 0.941 nan 8.180 nan 0.000 0.597 333 D N -0.783 119.675 120.400 0.097 0.000 2.218 333 D HA -0.200 4.439 4.640 -0.002 0.000 0.204 333 D C 1.513 177.896 176.300 0.139 0.000 0.976 333 D CA 2.015 56.082 54.000 0.111 0.000 0.853 333 D CB -0.802 40.075 40.800 0.128 0.000 0.939 333 D HN 0.052 nan 8.370 nan 0.000 0.481 334 S N -3.139 112.565 115.700 0.005 0.000 3.091 334 S HA -0.207 4.262 4.470 -0.002 0.000 0.275 334 S C -0.263 174.220 174.600 -0.195 0.000 1.306 334 S CA 0.075 58.204 58.200 -0.118 0.000 1.083 334 S CB -2.837 60.266 63.200 -0.162 0.000 1.313 334 S HN 0.301 nan 8.310 nan 0.000 0.673 335 F N 1.234 121.146 119.950 -0.062 0.000 2.467 335 F HA 0.684 5.211 4.527 -0.000 0.000 0.336 335 F C 0.466 176.220 175.800 -0.077 0.000 1.123 335 F CA -0.952 57.014 58.000 -0.057 0.000 0.964 335 F CB 1.455 40.451 39.000 -0.007 0.000 1.136 335 F HN 0.188 nan 8.300 nan 0.000 0.447 336 L N 3.967 125.127 121.223 -0.106 0.000 2.380 336 L HA 0.310 4.649 4.340 -0.002 0.000 0.273 336 L C -0.301 176.541 176.870 -0.046 0.000 1.138 336 L CA -0.006 54.730 54.840 -0.175 0.000 0.832 336 L CB 0.790 42.483 42.059 -0.610 0.000 1.124 336 L HN 0.482 nan 8.230 nan 0.000 0.454 337 K N 3.266 123.686 120.400 0.034 0.000 2.371 337 K HA 0.663 4.982 4.320 -0.002 0.000 0.251 337 K C -1.298 175.224 176.600 -0.130 0.000 0.934 337 K CA -0.273 55.941 56.287 -0.122 0.000 0.798 337 K CB 1.471 33.823 32.500 -0.246 0.000 1.204 337 K HN 0.364 nan 8.250 nan 0.000 0.427 338 I N 3.382 123.804 120.570 -0.246 0.000 2.418 338 I HA 0.388 4.557 4.170 -0.002 0.000 0.287 338 I C -1.058 174.910 176.117 -0.248 0.000 1.008 338 I CA -0.806 60.457 61.300 -0.063 0.000 1.104 338 I CB 1.331 39.409 38.000 0.129 0.000 1.264 338 I HN 0.487 nan 8.210 nan 0.000 0.438 339 W N 5.513 126.854 121.300 0.068 0.000 2.391 339 W HA 0.349 5.005 4.660 -0.005 0.000 0.311 339 W C 0.719 177.239 176.519 0.002 0.000 1.087 339 W CA -0.453 56.905 57.345 0.022 0.000 1.209 339 W CB 0.601 30.065 29.460 0.007 0.000 1.273 339 W HN 0.547 nan 8.180 nan 0.000 0.482 340 N N 0.000 118.820 118.700 0.199 0.000 1.763 340 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 340 N CA 0.000 53.113 53.050 0.105 0.000 0.885 340 N CB 0.000 38.535 38.487 0.080 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667