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 3qiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRFENKVGIV TGSGGGIGQA YAEALAREGA AVVVADINAE AAEAVAKQIV DATA SEQUENCE ADGGTAISVA VDVSDPESAK AMADRTLAEF GGIDYLVNNA AIFGGMKLDF DATA SEQUENCE LLTIDPEYYK KFMSVNLDGA LWCTRAVYKK MTKRGGGAIV NQSSXXXXXX DATA SEQUENCE XXXXXLAKVG INGLTQQLSR ELGGRNIRIN AIAPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXPDDLV GMCLFLLSDE ASWITGQIFN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N -0.477 119.874 120.500 -0.248 0.000 2.152 2 R HA 0.008 4.347 4.340 -0.002 0.000 0.232 2 R C 0.376 176.322 176.300 -0.589 0.000 1.117 2 R CA 1.519 57.294 56.100 -0.542 0.000 0.981 2 R CB 0.102 29.821 30.300 -0.968 0.000 0.870 2 R HN 0.219 nan 8.270 nan 0.000 0.451 3 F N 0.642 120.603 119.950 0.018 0.000 2.772 3 F HA 0.225 4.750 4.527 -0.002 0.000 0.302 3 F C 0.313 176.135 175.800 0.037 0.000 1.136 3 F CA -0.770 57.265 58.000 0.059 0.000 1.322 3 F CB -0.065 38.969 39.000 0.057 0.000 0.967 3 F HN -0.113 nan 8.300 nan 0.000 0.513 4 E N 1.429 121.689 120.200 0.100 0.000 2.480 4 E HA -0.060 4.289 4.350 -0.002 0.000 0.258 4 E C 0.332 176.962 176.600 0.050 0.000 0.984 4 E CA 0.310 56.745 56.400 0.059 0.000 0.930 4 E CB 0.159 29.871 29.700 0.019 0.000 0.936 4 E HN 0.311 nan 8.360 nan 0.000 0.466 5 N N 2.177 120.893 118.700 0.027 0.000 2.741 5 N HA -0.166 4.573 4.740 -0.002 0.000 0.251 5 N C -1.149 174.360 175.510 -0.001 0.000 1.112 5 N CA 0.998 54.050 53.050 0.003 0.000 0.750 5 N CB -0.675 37.815 38.487 0.005 0.000 1.119 5 N HN 0.457 nan 8.380 nan 0.000 0.561 6 K N 0.175 120.596 120.400 0.035 0.000 2.132 6 K HA 0.682 5.000 4.320 -0.002 0.000 0.241 6 K C 0.262 176.826 176.600 -0.061 0.000 1.000 6 K CA -0.632 55.666 56.287 0.018 0.000 0.911 6 K CB 1.697 34.336 32.500 0.231 0.000 1.093 6 K HN -0.101 nan 8.250 nan 0.000 0.460 7 V N 0.371 120.211 119.914 -0.124 0.000 2.525 7 V HA 0.518 4.637 4.120 -0.002 0.000 0.299 7 V C 0.017 176.064 176.094 -0.077 0.000 1.034 7 V CA -0.971 61.248 62.300 -0.134 0.000 0.863 7 V CB 1.768 33.541 31.823 -0.084 0.000 0.999 7 V HN 0.876 nan 8.190 nan 0.000 0.423 8 G N 4.322 113.109 108.800 -0.021 0.000 2.542 8 G HA2 0.799 4.758 3.960 -0.002 0.000 0.311 8 G HA3 0.799 4.758 3.960 -0.002 0.000 0.311 8 G C -1.168 173.751 174.900 0.031 0.000 1.298 8 G CA -0.617 44.513 45.100 0.049 0.000 0.973 8 G HN 0.594 nan 8.290 nan 0.000 0.487 9 I N 1.380 121.977 120.570 0.046 0.000 2.377 9 I HA 0.381 4.550 4.170 -0.002 0.000 0.293 9 I C -0.531 175.607 176.117 0.036 0.000 0.987 9 I CA -1.015 60.316 61.300 0.051 0.000 1.185 9 I CB 2.217 40.251 38.000 0.058 0.000 1.341 9 I HN 0.039 nan 8.210 nan 0.000 0.455 10 V N 4.390 124.329 119.914 0.042 0.000 2.376 10 V HA 0.292 4.411 4.120 -0.002 0.000 0.287 10 V C 0.336 176.464 176.094 0.057 0.000 1.015 10 V CA -0.681 61.649 62.300 0.050 0.000 0.834 10 V CB 1.544 33.408 31.823 0.070 0.000 1.001 10 V HN 0.866 nan 8.190 nan 0.000 0.428 11 T N 0.739 115.325 114.554 0.053 0.000 2.904 11 T HA 0.541 4.890 4.350 -0.002 0.000 0.290 11 T C 1.140 175.870 174.700 0.050 0.000 1.018 11 T CA 0.397 62.526 62.100 0.048 0.000 1.075 11 T CB 1.392 70.284 68.868 0.041 0.000 0.986 11 T HN 1.952 nan 8.240 nan 0.000 0.523 12 G N 1.317 110.139 108.800 0.038 0.000 2.249 12 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.273 12 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.273 12 G C 0.594 175.512 174.900 0.029 0.000 1.036 12 G CA 0.467 45.585 45.100 0.030 0.000 0.824 12 G HN 1.628 nan 8.290 nan 0.000 0.504 13 S N -1.287 114.434 115.700 0.035 0.000 2.577 13 S HA 0.392 4.861 4.470 -0.002 0.000 0.219 13 S C 2.051 176.663 174.600 0.019 0.000 0.962 13 S CA 0.972 59.191 58.200 0.031 0.000 0.921 13 S CB 0.842 64.070 63.200 0.048 0.000 0.789 13 S HN 1.252 nan 8.310 nan 0.000 0.497 14 G N 0.769 109.580 108.800 0.018 0.000 2.598 14 G HA2 0.470 4.429 3.960 -0.002 0.000 0.215 14 G HA3 0.470 4.429 3.960 -0.002 0.000 0.215 14 G C 0.553 175.457 174.900 0.007 0.000 1.131 14 G CA 0.291 45.400 45.100 0.015 0.000 0.785 14 G HN 0.888 nan 8.290 nan 0.000 0.539 15 G N -3.153 105.646 108.800 -0.002 0.000 2.495 15 G HA2 0.587 4.546 3.960 -0.002 0.000 0.294 15 G HA3 0.587 4.546 3.960 -0.002 0.000 0.294 15 G C 0.304 175.184 174.900 -0.032 0.000 1.397 15 G CA 0.313 45.406 45.100 -0.012 0.000 0.790 15 G HN 1.342 nan 8.290 nan 0.000 0.486 16 G N -0.601 108.174 108.800 -0.041 0.000 2.574 16 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.282 16 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.282 16 G C 1.218 176.042 174.900 -0.126 0.000 1.257 16 G CA 1.015 46.075 45.100 -0.066 0.000 0.956 16 G HN 1.710 nan 8.290 nan 0.000 0.560 17 I N 1.984 122.441 120.570 -0.187 0.000 2.493 17 I HA 0.129 4.298 4.170 -0.002 0.000 0.254 17 I C 2.797 178.587 176.117 -0.544 0.000 1.160 17 I CA 2.685 63.753 61.300 -0.386 0.000 1.445 17 I CB -0.758 36.990 38.000 -0.419 0.000 1.086 17 I HN 0.803 nan 8.210 nan 0.000 0.433 18 G N -0.573 108.070 108.800 -0.260 0.000 2.440 18 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.218 18 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.218 18 G C 1.564 176.441 174.900 -0.038 0.000 1.154 18 G CA 0.872 45.927 45.100 -0.075 0.000 0.767 18 G HN 0.517 nan 8.290 nan 0.000 0.552 19 Q N 0.175 119.939 119.800 -0.061 0.000 2.084 19 Q HA -0.036 4.303 4.340 -0.002 0.000 0.202 19 Q C 2.785 178.764 176.000 -0.036 0.000 0.978 19 Q CA 1.605 57.390 55.803 -0.030 0.000 0.844 19 Q CB -0.328 28.392 28.738 -0.029 0.000 0.898 19 Q HN 0.405 nan 8.270 nan 0.000 0.426 20 A N -0.164 122.596 122.820 -0.099 0.000 1.972 20 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 20 A C 1.677 179.263 177.584 0.003 0.000 1.169 20 A CA 1.194 53.183 52.037 -0.081 0.000 0.635 20 A CB -0.781 18.134 19.000 -0.142 0.000 0.810 20 A HN 0.512 nan 8.150 nan 0.000 0.446 21 Y N -0.065 120.216 120.300 -0.031 0.000 2.145 21 Y HA -0.088 4.461 4.550 -0.002 0.000 0.286 21 Y C 2.986 178.847 175.900 -0.066 0.000 1.145 21 Y CA 0.302 58.369 58.100 -0.055 0.000 1.148 21 Y CB -1.292 37.132 38.460 -0.060 0.000 0.981 21 Y HN 0.323 nan 8.280 nan 0.000 0.507 22 A N 0.255 123.147 122.820 0.122 0.000 1.873 22 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 22 A C 2.166 179.765 177.584 0.025 0.000 1.193 22 A CA 2.124 54.190 52.037 0.049 0.000 0.629 22 A CB -0.855 18.171 19.000 0.043 0.000 0.826 22 A HN 0.536 nan 8.150 nan 0.000 0.447 23 E N -0.471 119.746 120.200 0.028 0.000 2.077 23 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 23 E C 2.334 178.949 176.600 0.025 0.000 0.989 23 E CA 0.959 57.372 56.400 0.021 0.000 0.800 23 E CB -0.307 29.403 29.700 0.016 0.000 0.746 23 E HN 0.629 nan 8.360 nan 0.000 0.452 24 A N 1.171 124.013 122.820 0.037 0.000 1.902 24 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 24 A C 2.196 179.798 177.584 0.030 0.000 1.181 24 A CA 1.052 53.117 52.037 0.046 0.000 0.623 24 A CB -0.659 18.384 19.000 0.071 0.000 0.818 24 A HN 0.135 nan 8.150 nan 0.000 0.443 25 L N -0.798 120.405 121.223 -0.033 0.000 2.012 25 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 25 L C 3.114 179.975 176.870 -0.015 0.000 1.073 25 L CA 1.239 56.010 54.840 -0.115 0.000 0.748 25 L CB -0.488 41.444 42.059 -0.212 0.000 0.891 25 L HN 0.453 nan 8.230 nan 0.000 0.431 26 A N -0.368 122.446 122.820 -0.009 0.000 1.930 26 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 26 A C 2.390 179.991 177.584 0.028 0.000 1.175 26 A CA 1.555 53.593 52.037 0.002 0.000 0.627 26 A CB -0.562 18.438 19.000 -0.001 0.000 0.815 26 A HN 0.329 nan 8.150 nan 0.000 0.443 27 R N -0.087 120.437 120.500 0.039 0.000 2.120 27 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 27 R C 0.907 177.247 176.300 0.067 0.000 1.123 27 R CA 1.577 57.705 56.100 0.047 0.000 0.975 27 R CB -0.105 30.222 30.300 0.046 0.000 0.866 27 R HN 0.616 nan 8.270 nan 0.000 0.446 28 E N -1.521 118.747 120.200 0.112 0.000 2.451 28 E HA 0.125 4.474 4.350 -0.002 0.000 0.194 28 E C 0.330 177.027 176.600 0.163 0.000 1.027 28 E CA 0.343 56.838 56.400 0.157 0.000 0.914 28 E CB 1.131 31.007 29.700 0.293 0.000 1.054 28 E HN 0.600 nan 8.360 nan 0.000 0.461 29 G N 1.112 109.975 108.800 0.105 0.000 2.195 29 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.224 29 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.224 29 G C 0.429 175.363 174.900 0.057 0.000 0.990 29 G CA -0.125 45.018 45.100 0.071 0.000 0.639 29 G HN 0.433 nan 8.290 nan 0.000 0.514 30 A N 0.385 123.251 122.820 0.077 0.000 2.388 30 A HA 0.817 5.136 4.320 -0.002 0.000 0.257 30 A C 0.892 178.398 177.584 -0.129 0.000 1.095 30 A CA 0.907 52.950 52.037 0.009 0.000 0.791 30 A CB 0.612 19.626 19.000 0.023 0.000 1.029 30 A HN 2.051 nan 8.150 nan 0.000 0.489 31 A N 2.220 124.867 122.820 -0.288 0.000 2.396 31 A HA 0.510 4.828 4.320 -0.002 0.000 0.279 31 A C -0.101 177.186 177.584 -0.496 0.000 1.165 31 A CA -0.148 51.510 52.037 -0.632 0.000 0.824 31 A CB -0.309 17.884 19.000 -1.345 0.000 1.100 31 A HN 0.941 nan 8.150 nan 0.000 0.516 32 V N 4.156 123.906 119.914 -0.273 0.000 2.435 32 V HA 0.284 4.403 4.120 -0.002 0.000 0.290 32 V C -0.012 176.129 176.094 0.078 0.000 1.030 32 V CA -0.541 61.714 62.300 -0.075 0.000 0.881 32 V CB 1.694 33.498 31.823 -0.032 0.000 0.983 32 V HN 0.589 nan 8.190 nan 0.000 0.445 33 V N 5.842 125.832 119.914 0.128 0.000 2.348 33 V HA 0.242 4.361 4.120 -0.002 0.000 0.270 33 V C 0.113 176.266 176.094 0.097 0.000 1.037 33 V CA -0.442 61.961 62.300 0.172 0.000 0.872 33 V CB 1.584 33.514 31.823 0.178 0.000 1.002 33 V HN 0.630 nan 8.190 nan 0.000 0.464 34 V N 5.631 125.597 119.914 0.087 0.000 2.322 34 V HA 0.494 4.613 4.120 -0.002 0.000 0.258 34 V C 0.716 176.842 176.094 0.053 0.000 1.074 34 V CA -0.226 62.111 62.300 0.061 0.000 0.909 34 V CB 0.733 32.589 31.823 0.054 0.000 1.090 34 V HN 0.908 nan 8.190 nan 0.000 0.486 35 A N 4.313 127.164 122.820 0.050 0.000 2.276 35 A HA 0.725 5.044 4.320 -0.002 0.000 0.316 35 A C -0.322 177.284 177.584 0.037 0.000 1.229 35 A CA -0.396 51.667 52.037 0.043 0.000 0.851 35 A CB 0.729 19.757 19.000 0.046 0.000 1.165 35 A HN 0.735 nan 8.150 nan 0.000 0.513 36 D N 1.843 122.262 120.400 0.031 0.000 2.655 36 D HA 0.209 4.848 4.640 -0.002 0.000 0.229 36 D C 0.361 176.676 176.300 0.025 0.000 1.229 36 D CA -0.521 53.496 54.000 0.027 0.000 0.807 36 D CB 1.864 42.679 40.800 0.026 0.000 1.514 36 D HN 0.279 nan 8.370 nan 0.000 0.444 37 I N 2.092 122.676 120.570 0.023 0.000 2.493 37 I HA -0.087 4.082 4.170 -0.002 0.000 0.254 37 I C 0.593 176.723 176.117 0.022 0.000 1.160 37 I CA 0.915 62.229 61.300 0.022 0.000 1.445 37 I CB -0.272 37.742 38.000 0.023 0.000 1.086 37 I HN 0.229 nan 8.210 nan 0.000 0.433 38 N N 0.515 119.229 118.700 0.023 0.000 2.437 38 N HA 0.244 4.983 4.740 -0.002 0.000 0.243 38 N C 0.852 176.374 175.510 0.020 0.000 1.041 38 N CA 0.612 53.676 53.050 0.022 0.000 0.940 38 N CB 1.290 39.791 38.487 0.023 0.000 1.133 38 N HN 0.256 nan 8.380 nan 0.000 0.506 39 A N 3.752 126.582 122.820 0.018 0.000 1.898 39 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 39 A C 2.003 179.597 177.584 0.016 0.000 1.181 39 A CA 2.112 54.158 52.037 0.016 0.000 0.620 39 A CB -1.063 17.944 19.000 0.013 0.000 0.819 39 A HN 0.719 nan 8.150 nan 0.000 0.442 40 E N -0.285 119.924 120.200 0.015 0.000 2.072 40 E HA 0.047 4.396 4.350 -0.002 0.000 0.191 40 E C 2.284 178.894 176.600 0.015 0.000 0.985 40 E CA 1.937 58.346 56.400 0.014 0.000 0.801 40 E CB -1.133 28.575 29.700 0.013 0.000 0.750 40 E HN 0.966 nan 8.360 nan 0.000 0.452 41 A N 0.920 123.750 122.820 0.016 0.000 1.877 41 A HA 0.257 4.576 4.320 -0.002 0.000 0.216 41 A C 2.849 180.444 177.584 0.018 0.000 1.186 41 A CA 2.491 54.537 52.037 0.016 0.000 0.620 41 A CB -0.776 18.234 19.000 0.016 0.000 0.822 41 A HN 1.013 nan 8.150 nan 0.000 0.443 42 A N -0.310 122.522 122.820 0.020 0.000 1.908 42 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 42 A C 1.988 179.588 177.584 0.026 0.000 1.181 42 A CA 2.238 54.290 52.037 0.024 0.000 0.627 42 A CB -0.485 18.530 19.000 0.026 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.445 43 E N 0.316 120.529 120.200 0.022 0.000 2.072 43 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 43 E C 2.008 178.621 176.600 0.021 0.000 0.985 43 E CA 1.545 57.958 56.400 0.022 0.000 0.801 43 E CB -0.529 29.181 29.700 0.017 0.000 0.750 43 E HN 0.454 nan 8.360 nan 0.000 0.452 44 A N 0.431 123.262 122.820 0.018 0.000 1.883 44 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 44 A C 2.537 180.132 177.584 0.018 0.000 1.186 44 A CA 1.913 53.959 52.037 0.017 0.000 0.624 44 A CB -1.139 17.870 19.000 0.014 0.000 0.822 44 A HN 0.285 nan 8.150 nan 0.000 0.444 45 V N -0.390 119.535 119.914 0.019 0.000 2.358 45 V HA -0.075 4.044 4.120 -0.002 0.000 0.246 45 V C 2.661 178.771 176.094 0.026 0.000 1.047 45 V CA 2.282 64.593 62.300 0.020 0.000 1.035 45 V CB -0.814 31.020 31.823 0.018 0.000 0.658 45 V HN 0.602 nan 8.190 nan 0.000 0.452 46 A N 0.180 123.020 122.820 0.033 0.000 1.908 46 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 46 A C 2.455 180.063 177.584 0.039 0.000 1.181 46 A CA 2.871 54.933 52.037 0.043 0.000 0.627 46 A CB -1.002 18.029 19.000 0.051 0.000 0.818 46 A HN 0.726 nan 8.150 nan 0.000 0.445 47 K N -1.606 118.812 120.400 0.031 0.000 2.057 47 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 47 K C 2.410 179.025 176.600 0.024 0.000 1.049 47 K CA 2.262 58.565 56.287 0.027 0.000 0.931 47 K CB -1.628 30.885 32.500 0.021 0.000 0.714 47 K HN 0.852 nan 8.250 nan 0.000 0.440 48 Q N 0.586 120.399 119.800 0.022 0.000 2.079 48 Q HA 0.117 4.456 4.340 -0.002 0.000 0.200 48 Q C 2.332 178.344 176.000 0.021 0.000 0.974 48 Q CA 1.540 57.355 55.803 0.019 0.000 0.840 48 Q CB -0.612 28.135 28.738 0.015 0.000 0.898 48 Q HN 0.725 nan 8.270 nan 0.000 0.430 49 I N 0.262 120.846 120.570 0.024 0.000 2.163 49 I HA -0.249 3.920 4.170 -0.002 0.000 0.243 49 I C 2.379 178.512 176.117 0.027 0.000 1.085 49 I CA 1.354 62.669 61.300 0.025 0.000 1.347 49 I CB -0.206 37.810 38.000 0.028 0.000 1.044 49 I HN 0.291 nan 8.210 nan 0.000 0.408 50 V N 0.952 120.886 119.914 0.033 0.000 2.358 50 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 50 V C 2.658 178.768 176.094 0.028 0.000 1.047 50 V CA 1.893 64.215 62.300 0.036 0.000 1.035 50 V CB -0.982 30.867 31.823 0.043 0.000 0.658 50 V HN 0.501 nan 8.190 nan 0.000 0.452 51 A N -0.916 121.918 122.820 0.024 0.000 2.070 51 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 51 A C 1.977 179.572 177.584 0.018 0.000 1.159 51 A CA 1.742 53.791 52.037 0.020 0.000 0.656 51 A CB -0.415 18.596 19.000 0.017 0.000 0.800 51 A HN 0.514 nan 8.150 nan 0.000 0.453 52 D N -1.381 119.030 120.400 0.019 0.000 2.340 52 D HA 0.213 4.852 4.640 -0.002 0.000 0.220 52 D C 1.196 177.506 176.300 0.018 0.000 1.039 52 D CA 1.032 55.042 54.000 0.017 0.000 0.866 52 D CB 0.134 40.944 40.800 0.017 0.000 0.913 52 D HN 0.544 nan 8.370 nan 0.000 0.523 53 G N 0.071 108.882 108.800 0.019 0.000 2.131 53 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.223 53 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.223 53 G C 0.640 175.552 174.900 0.020 0.000 0.990 53 G CA -0.015 45.096 45.100 0.019 0.000 0.671 53 G HN 0.552 nan 8.290 nan 0.000 0.521 54 G N -1.312 107.500 108.800 0.021 0.000 2.613 54 G HA2 0.685 4.644 3.960 -0.002 0.000 0.303 54 G HA3 0.685 4.644 3.960 -0.002 0.000 0.303 54 G C -0.409 174.502 174.900 0.019 0.000 1.312 54 G CA 0.214 45.323 45.100 0.016 0.000 1.036 54 G HN 0.599 nan 8.290 nan 0.000 0.513 55 T N 0.160 114.713 114.554 -0.002 0.000 2.791 55 T HA 0.684 5.033 4.350 -0.002 0.000 0.288 55 T C -0.271 174.432 174.700 0.004 0.000 0.999 55 T CA 0.074 62.178 62.100 0.006 0.000 0.952 55 T CB 1.200 70.030 68.868 -0.063 0.000 0.938 55 T HN 1.103 nan 8.240 nan 0.000 0.444 56 A N 3.422 126.315 122.820 0.121 0.000 2.589 56 A HA 0.872 5.191 4.320 -0.002 0.000 0.296 56 A C -1.165 176.557 177.584 0.230 0.000 1.062 56 A CA -0.958 51.178 52.037 0.165 0.000 0.686 56 A CB 1.085 20.134 19.000 0.082 0.000 1.282 56 A HN 0.936 nan 8.150 nan 0.000 0.404 57 I N -0.992 119.731 120.570 0.255 0.000 3.042 57 I HA 0.895 5.063 4.170 -0.002 0.000 0.310 57 I C -0.015 176.162 176.117 0.100 0.000 1.117 57 I CA -0.784 60.597 61.300 0.136 0.000 1.003 57 I CB 2.420 40.456 38.000 0.060 0.000 1.228 57 I HN 0.669 nan 8.210 nan 0.000 0.443 58 S N 2.288 118.022 115.700 0.057 0.000 2.593 58 S HA 0.854 5.323 4.470 -0.002 0.000 0.297 58 S C -0.761 173.857 174.600 0.030 0.000 1.112 58 S CA -0.670 57.557 58.200 0.045 0.000 1.043 58 S CB 1.990 65.210 63.200 0.034 0.000 1.054 58 S HN 0.914 nan 8.310 nan 0.000 0.516 59 V N 0.813 120.745 119.914 0.031 0.000 2.969 59 V HA 0.751 4.870 4.120 -0.002 0.000 0.304 59 V C -0.575 175.532 176.094 0.021 0.000 1.192 59 V CA -0.521 61.791 62.300 0.020 0.000 0.962 59 V CB 1.800 33.634 31.823 0.019 0.000 1.045 59 V HN 1.461 nan 8.190 nan 0.000 0.428 60 A N 5.691 128.520 122.820 0.015 0.000 2.362 60 A HA 0.776 5.095 4.320 -0.002 0.000 0.276 60 A C -0.726 176.867 177.584 0.015 0.000 1.153 60 A CA -0.228 51.819 52.037 0.015 0.000 0.813 60 A CB 0.684 19.690 19.000 0.011 0.000 1.081 60 A HN 1.256 nan 8.150 nan 0.000 0.507 61 V N 2.450 122.376 119.914 0.020 0.000 2.760 61 V HA 0.340 4.459 4.120 -0.002 0.000 0.309 61 V C -0.976 175.131 176.094 0.022 0.000 1.077 61 V CA -0.820 61.493 62.300 0.021 0.000 0.910 61 V CB 2.144 33.986 31.823 0.031 0.000 1.008 61 V HN 0.896 nan 8.190 nan 0.000 0.424 62 D N 2.789 123.200 120.400 0.017 0.000 2.443 62 D HA 0.294 4.933 4.640 -0.002 0.000 0.221 62 D C 0.702 177.023 176.300 0.035 0.000 1.097 62 D CA -0.113 53.898 54.000 0.018 0.000 0.865 62 D CB 1.887 42.690 40.800 0.005 0.000 1.034 62 D HN 0.219 nan 8.370 nan 0.000 0.511 63 V N 3.254 123.201 119.914 0.055 0.000 2.720 63 V HA -0.201 3.918 4.120 -0.002 0.000 0.256 63 V C 2.240 178.451 176.094 0.194 0.000 1.082 63 V CA 2.196 64.558 62.300 0.103 0.000 1.101 63 V CB -0.380 31.486 31.823 0.071 0.000 0.693 63 V HN 0.675 nan 8.190 nan 0.000 0.479 64 S N -1.099 114.681 115.700 0.133 0.000 2.522 64 S HA -0.043 4.426 4.470 -0.002 0.000 0.227 64 S C 0.761 175.368 174.600 0.012 0.000 0.986 64 S CA 0.395 58.701 58.200 0.177 0.000 0.929 64 S CB -0.121 63.129 63.200 0.082 0.000 0.769 64 S HN 0.586 nan 8.310 nan 0.000 0.529 65 D N 1.927 122.286 120.400 -0.067 0.000 2.392 65 D HA 0.419 5.057 4.640 -0.002 0.000 0.228 65 D C -2.077 174.065 176.300 -0.264 0.000 1.074 65 D CA -2.561 51.317 54.000 -0.204 0.000 0.838 65 D CB 1.924 42.661 40.800 -0.105 0.000 1.067 65 D HN -0.078 nan 8.370 nan 0.000 0.511 66 P HA -0.130 nan 4.420 nan 0.000 0.217 66 P C 0.916 178.125 177.300 -0.150 0.000 1.148 66 P CA 0.961 63.825 63.100 -0.392 0.000 0.828 66 P CB 0.493 31.810 31.700 -0.639 0.000 0.783 67 E N -0.935 119.174 120.200 -0.151 0.000 2.158 67 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 67 E C 2.117 178.688 176.600 -0.048 0.000 0.982 67 E CA 0.870 57.220 56.400 -0.083 0.000 0.823 67 E CB -0.926 28.724 29.700 -0.084 0.000 0.766 67 E HN 0.185 nan 8.360 nan 0.000 0.468 68 S N 0.558 116.229 115.700 -0.049 0.000 2.383 68 S HA -0.080 4.389 4.470 -0.002 0.000 0.227 68 S C 2.027 176.630 174.600 0.006 0.000 1.026 68 S CA 1.106 59.294 58.200 -0.019 0.000 0.981 68 S CB -0.002 63.188 63.200 -0.017 0.000 0.818 68 S HN 0.283 nan 8.310 nan 0.000 0.472 69 A N 1.363 124.196 122.820 0.021 0.000 1.873 69 A HA -0.039 4.280 4.320 -0.002 0.000 0.215 69 A C 2.146 179.758 177.584 0.047 0.000 1.186 69 A CA 1.472 53.545 52.037 0.059 0.000 0.616 69 A CB -0.569 18.505 19.000 0.122 0.000 0.823 69 A HN 0.575 nan 8.150 nan 0.000 0.442 70 K N -0.360 120.058 120.400 0.031 0.000 2.032 70 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 70 K C 2.313 178.918 176.600 0.008 0.000 1.048 70 K CA 1.277 57.576 56.287 0.020 0.000 0.927 70 K CB -0.359 32.143 32.500 0.004 0.000 0.712 70 K HN 0.447 nan 8.250 nan 0.000 0.441 71 A N 1.513 124.332 122.820 -0.001 0.000 1.933 71 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 71 A C 2.101 179.685 177.584 -0.000 0.000 1.175 71 A CA 1.657 53.691 52.037 -0.006 0.000 0.628 71 A CB -0.506 18.487 19.000 -0.011 0.000 0.814 71 A HN 0.369 nan 8.150 nan 0.000 0.444 72 M N -0.309 119.298 119.600 0.011 0.000 2.080 72 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 72 M C 2.270 178.583 176.300 0.022 0.000 1.068 72 M CA 1.906 57.218 55.300 0.020 0.000 1.109 72 M CB -0.278 32.343 32.600 0.034 0.000 1.342 72 M HN 0.414 nan 8.290 nan 0.000 0.405 73 A N 0.386 123.221 122.820 0.025 0.000 1.877 73 A HA -0.196 4.122 4.320 -0.002 0.000 0.216 73 A C 1.651 179.239 177.584 0.007 0.000 1.186 73 A CA 2.106 54.157 52.037 0.023 0.000 0.620 73 A CB -0.968 18.047 19.000 0.025 0.000 0.822 73 A HN 0.595 nan 8.150 nan 0.000 0.443 74 D N -0.803 119.595 120.400 -0.004 0.000 2.144 74 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 74 D C 2.062 178.345 176.300 -0.027 0.000 0.984 74 D CA 1.413 55.403 54.000 -0.017 0.000 0.834 74 D CB -0.280 40.509 40.800 -0.019 0.000 0.955 74 D HN 0.388 nan 8.370 nan 0.000 0.465 75 R N 0.646 121.129 120.500 -0.028 0.000 2.081 75 R HA -0.067 4.271 4.340 -0.002 0.000 0.235 75 R C 2.002 178.258 176.300 -0.074 0.000 1.131 75 R CA 1.689 57.758 56.100 -0.052 0.000 0.960 75 R CB -0.867 29.408 30.300 -0.041 0.000 0.856 75 R HN 0.041 nan 8.270 nan 0.000 0.436 76 T N 1.298 115.839 114.554 -0.020 0.000 2.746 76 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 76 T C 1.739 176.451 174.700 0.020 0.000 1.039 76 T CA 1.397 63.516 62.100 0.031 0.000 1.142 76 T CB -0.226 68.701 68.868 0.100 0.000 0.866 76 T HN 0.120 nan 8.240 nan 0.000 0.444 77 L N 0.666 121.892 121.223 0.005 0.000 1.989 77 L HA -0.185 4.154 4.340 -0.002 0.000 0.211 77 L C 3.073 179.924 176.870 -0.031 0.000 1.071 77 L CA 1.700 56.539 54.840 -0.001 0.000 0.749 77 L CB -0.803 41.248 42.059 -0.014 0.000 0.890 77 L HN 0.291 nan 8.230 nan 0.000 0.431 78 A N -0.525 122.258 122.820 -0.063 0.000 1.933 78 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 78 A C 2.131 179.631 177.584 -0.140 0.000 1.175 78 A CA 2.069 54.056 52.037 -0.083 0.000 0.628 78 A CB -0.409 18.542 19.000 -0.081 0.000 0.814 78 A HN 0.431 nan 8.150 nan 0.000 0.444 79 E N -1.783 118.264 120.200 -0.254 0.000 2.122 79 E HA 0.024 4.373 4.350 -0.002 0.000 0.190 79 E C 0.763 177.038 176.600 -0.542 0.000 0.977 79 E CA 1.046 57.134 56.400 -0.520 0.000 0.820 79 E CB -0.073 29.103 29.700 -0.875 0.000 0.770 79 E HN 0.532 nan 8.360 nan 0.000 0.462 80 F N -1.923 118.022 119.950 -0.009 0.000 2.798 80 F HA 0.419 4.945 4.527 -0.001 0.000 0.328 80 F C 1.464 177.254 175.800 -0.016 0.000 1.098 80 F CA 0.257 58.251 58.000 -0.010 0.000 1.172 80 F CB 1.158 40.152 39.000 -0.009 0.000 1.072 80 F HN 0.143 nan 8.300 nan 0.000 0.555 81 G N 0.255 109.122 108.800 0.113 0.000 2.199 81 G HA2 0.060 4.019 3.960 -0.002 0.000 0.254 81 G HA3 0.060 4.019 3.960 -0.002 0.000 0.254 81 G C 0.548 175.471 174.900 0.039 0.000 0.982 81 G CA 0.084 45.218 45.100 0.057 0.000 0.632 81 G HN 0.977 nan 8.290 nan 0.000 0.529 82 G N -1.257 107.577 108.800 0.056 0.000 2.349 82 G HA2 0.604 4.563 3.960 -0.002 0.000 0.294 82 G HA3 0.604 4.563 3.960 -0.002 0.000 0.294 82 G C -1.634 173.273 174.900 0.011 0.000 1.380 82 G CA -0.343 44.764 45.100 0.012 0.000 0.811 82 G HN 0.872 nan 8.290 nan 0.000 0.519 83 I N 0.838 121.386 120.570 -0.036 0.000 2.512 83 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 83 I C -0.483 175.546 176.117 -0.146 0.000 1.069 83 I CA -0.745 60.520 61.300 -0.058 0.000 1.056 83 I CB 2.349 40.336 38.000 -0.022 0.000 1.229 83 I HN 0.492 nan 8.210 nan 0.000 0.429 84 D N 4.145 124.374 120.400 -0.285 0.000 2.394 84 D HA 0.089 4.728 4.640 -0.002 0.000 0.226 84 D C -0.520 175.405 176.300 -0.624 0.000 0.990 84 D CA 1.342 54.989 54.000 -0.588 0.000 0.902 84 D CB 0.692 40.885 40.800 -1.011 0.000 1.038 84 D HN 0.275 nan 8.370 nan 0.000 0.499 85 Y N -0.063 120.211 120.300 -0.043 0.000 2.512 85 Y HA 0.541 5.090 4.550 -0.001 0.000 0.348 85 Y C -0.649 175.213 175.900 -0.063 0.000 0.990 85 Y CA -1.303 56.752 58.100 -0.074 0.000 1.033 85 Y CB 1.882 40.256 38.460 -0.143 0.000 1.259 85 Y HN -0.272 nan 8.280 nan 0.000 0.461 86 L N 2.322 123.609 121.223 0.107 0.000 2.438 86 L HA 0.809 5.147 4.340 -0.002 0.000 0.270 86 L C -1.839 175.027 176.870 -0.005 0.000 0.972 86 L CA -0.682 54.184 54.840 0.043 0.000 0.831 86 L CB 1.903 43.988 42.059 0.043 0.000 1.273 86 L HN 0.409 nan 8.230 nan 0.000 0.405 87 V N 5.013 124.910 119.914 -0.027 0.000 2.334 87 V HA 0.456 4.575 4.120 -0.002 0.000 0.281 87 V C -0.157 175.933 176.094 -0.007 0.000 1.016 87 V CA -0.662 61.598 62.300 -0.066 0.000 0.832 87 V CB 1.194 32.936 31.823 -0.134 0.000 0.999 87 V HN 0.721 nan 8.190 nan 0.000 0.439 88 N N 4.097 122.791 118.700 -0.009 0.000 2.663 88 N HA 0.098 4.837 4.740 -0.002 0.000 0.250 88 N C 0.686 176.210 175.510 0.024 0.000 1.129 88 N CA 0.125 53.179 53.050 0.007 0.000 0.995 88 N CB 0.622 39.102 38.487 -0.012 0.000 1.324 88 N HN 0.711 nan 8.380 nan 0.000 0.512 89 N N 0.816 119.549 118.700 0.054 0.000 2.294 89 N HA 0.077 4.816 4.740 -0.002 0.000 0.186 89 N C 0.068 175.599 175.510 0.036 0.000 1.107 89 N CA -0.266 52.831 53.050 0.078 0.000 0.884 89 N CB 0.399 38.983 38.487 0.161 0.000 1.030 89 N HN 0.392 nan 8.380 nan 0.000 0.482 90 A N 0.508 123.342 122.820 0.022 0.000 2.567 90 A HA 0.493 4.812 4.320 -0.002 0.000 0.240 90 A C 0.107 177.675 177.584 -0.027 0.000 1.053 90 A CA 0.589 52.628 52.037 0.004 0.000 0.755 90 A CB -0.322 18.684 19.000 0.010 0.000 0.978 90 A HN 0.431 nan 8.150 nan 0.000 0.507 91 A N 2.528 125.326 122.820 -0.037 0.000 2.612 91 A HA 0.620 4.939 4.320 -0.002 0.000 0.293 91 A C -0.876 176.666 177.584 -0.069 0.000 1.075 91 A CA -0.586 51.400 52.037 -0.084 0.000 0.680 91 A CB 0.910 19.865 19.000 -0.075 0.000 1.279 91 A HN 0.696 nan 8.150 nan 0.000 0.411 92 I N 1.678 122.165 120.570 -0.139 0.000 2.312 92 I HA 0.433 4.602 4.170 -0.002 0.000 0.290 92 I C 0.263 176.449 176.117 0.114 0.000 1.008 92 I CA 0.153 61.440 61.300 -0.023 0.000 1.226 92 I CB 0.405 38.373 38.000 -0.053 0.000 1.371 92 I HN 0.673 nan 8.210 nan 0.000 0.468 93 F N 4.589 124.654 119.950 0.192 0.000 2.390 93 F HA 0.617 5.143 4.527 -0.002 0.000 0.361 93 F C 0.960 176.968 175.800 0.347 0.000 1.124 93 F CA -0.380 57.767 58.000 0.245 0.000 1.149 93 F CB 0.955 40.044 39.000 0.147 0.000 1.160 93 F HN 0.640 nan 8.300 nan 0.000 0.501 94 G N 0.987 110.053 108.800 0.444 0.000 2.651 94 G HA2 0.434 4.393 3.960 -0.002 0.000 0.207 94 G HA3 0.434 4.393 3.960 -0.002 0.000 0.207 94 G C 1.405 176.396 174.900 0.152 0.000 1.131 94 G CA 0.879 46.159 45.100 0.299 0.000 0.816 94 G HN 2.164 nan 8.290 nan 0.000 0.534 95 G N 1.004 109.892 108.800 0.147 0.000 2.596 95 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.304 95 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.304 95 G C 1.349 176.292 174.900 0.072 0.000 1.189 95 G CA 0.823 45.983 45.100 0.101 0.000 0.986 95 G HN 0.333 nan 8.290 nan 0.000 0.548 96 M N 0.773 120.423 119.600 0.082 0.000 2.562 96 M HA 0.073 4.552 4.480 -0.002 0.000 0.257 96 M C 2.472 178.882 176.300 0.184 0.000 1.099 96 M CA 1.270 56.639 55.300 0.115 0.000 1.099 96 M CB -0.217 32.476 32.600 0.155 0.000 1.427 96 M HN 0.491 nan 8.290 nan 0.000 0.489 97 K N 0.490 120.960 120.400 0.117 0.000 2.103 97 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 97 K C 1.576 178.250 176.600 0.123 0.000 1.048 97 K CA 0.937 57.291 56.287 0.112 0.000 0.930 97 K CB -0.076 32.399 32.500 -0.041 0.000 0.716 97 K HN 0.268 nan 8.250 nan 0.000 0.444 98 L N 1.485 122.716 121.223 0.015 0.000 2.622 98 L HA -0.097 4.242 4.340 -0.002 0.000 0.233 98 L C 0.640 177.467 176.870 -0.072 0.000 1.156 98 L CA 1.345 56.168 54.840 -0.029 0.000 0.866 98 L CB -0.677 41.322 42.059 -0.100 0.000 0.980 98 L HN 0.158 nan 8.230 nan 0.000 0.448 99 D N -0.608 119.701 120.400 -0.151 0.000 2.349 99 D HA -0.029 4.610 4.640 -0.002 0.000 0.224 99 D C 0.295 176.087 176.300 -0.848 0.000 1.029 99 D CA 0.619 54.322 54.000 -0.495 0.000 0.879 99 D CB 0.068 40.473 40.800 -0.659 0.000 0.906 99 D HN 0.202 nan 8.370 nan 0.000 0.528 100 F N 0.235 120.161 119.950 -0.040 0.000 2.577 100 F HA 0.285 4.811 4.527 -0.002 0.000 0.342 100 F C 1.322 177.083 175.800 -0.066 0.000 1.479 100 F CA -0.409 57.562 58.000 -0.048 0.000 1.110 100 F CB 0.105 39.077 39.000 -0.048 0.000 1.306 100 F HN -0.238 nan 8.300 nan 0.000 0.554 101 L N -0.143 121.074 121.223 -0.010 0.000 2.191 101 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 101 L C 2.181 179.001 176.870 -0.084 0.000 1.103 101 L CA 1.270 56.053 54.840 -0.095 0.000 0.769 101 L CB -0.300 41.669 42.059 -0.151 0.000 0.908 101 L HN 0.484 nan 8.230 nan 0.000 0.438 102 L N -0.423 120.785 121.223 -0.025 0.000 2.131 102 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 102 L C 2.305 179.172 176.870 -0.005 0.000 1.092 102 L CA 1.874 56.704 54.840 -0.017 0.000 0.759 102 L CB -0.641 41.423 42.059 0.008 0.000 0.903 102 L HN 0.472 nan 8.230 nan 0.000 0.435 103 T N -4.133 110.436 114.554 0.025 0.000 3.040 103 T HA 0.224 4.572 4.350 -0.002 0.000 0.266 103 T C 0.640 175.344 174.700 0.007 0.000 1.005 103 T CA -0.373 61.734 62.100 0.013 0.000 0.906 103 T CB 0.079 68.953 68.868 0.011 0.000 1.082 103 T HN 0.058 nan 8.240 nan 0.000 0.531 104 I N 2.976 123.557 120.570 0.018 0.000 2.815 104 I HA 0.090 4.259 4.170 -0.002 0.000 0.291 104 I C 0.137 176.283 176.117 0.049 0.000 1.209 104 I CA -0.117 61.203 61.300 0.032 0.000 1.431 104 I CB 0.560 38.599 38.000 0.066 0.000 1.351 104 I HN 0.173 nan 8.210 nan 0.000 0.585 105 D N 8.566 129.008 120.400 0.069 0.000 2.450 105 D HA 0.060 4.699 4.640 -0.002 0.000 0.247 105 D C -1.759 174.647 176.300 0.177 0.000 1.162 105 D CA -1.036 53.026 54.000 0.103 0.000 0.879 105 D CB 1.185 42.048 40.800 0.104 0.000 1.163 105 D HN 0.259 nan 8.370 nan 0.000 0.472 106 P HA -0.157 nan 4.420 nan 0.000 0.215 106 P C 0.911 178.334 177.300 0.205 0.000 1.153 106 P CA 0.956 64.151 63.100 0.160 0.000 0.853 106 P CB 0.205 31.965 31.700 0.101 0.000 0.788 107 E N -1.520 118.781 120.200 0.168 0.000 2.106 107 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 107 E C 2.043 178.749 176.600 0.177 0.000 0.984 107 E CA 1.041 57.530 56.400 0.148 0.000 0.806 107 E CB -1.060 28.709 29.700 0.115 0.000 0.750 107 E HN 0.396 nan 8.360 nan 0.000 0.458 108 Y N 0.268 120.638 120.300 0.117 0.000 2.145 108 Y HA -0.327 4.222 4.550 -0.002 0.000 0.286 108 Y C 2.397 178.404 175.900 0.179 0.000 1.145 108 Y CA 1.857 60.034 58.100 0.128 0.000 1.148 108 Y CB -0.424 38.097 38.460 0.102 0.000 0.981 108 Y HN 0.054 nan 8.280 nan 0.000 0.507 109 Y N 1.099 121.502 120.300 0.171 0.000 2.181 109 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 109 Y C 2.275 178.233 175.900 0.096 0.000 1.146 109 Y CA 2.146 60.310 58.100 0.106 0.000 1.164 109 Y CB -0.364 38.164 38.460 0.112 0.000 0.982 109 Y HN 0.051 nan 8.280 nan 0.000 0.515 110 K N -0.037 120.431 120.400 0.113 0.000 2.057 110 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 110 K C 2.480 179.056 176.600 -0.040 0.000 1.049 110 K CA 1.925 58.228 56.287 0.027 0.000 0.931 110 K CB -0.227 32.330 32.500 0.094 0.000 0.714 110 K HN 0.302 nan 8.250 nan 0.000 0.440 111 K N 0.884 121.257 120.400 -0.044 0.000 2.057 111 K HA -0.131 4.187 4.320 -0.002 0.000 0.206 111 K C 1.739 178.265 176.600 -0.123 0.000 1.050 111 K CA 1.506 57.750 56.287 -0.072 0.000 0.935 111 K CB -1.177 31.278 32.500 -0.074 0.000 0.715 111 K HN 0.221 nan 8.250 nan 0.000 0.439 112 F N 1.014 120.738 119.950 -0.376 0.000 2.095 112 F HA -0.209 4.316 4.527 -0.002 0.000 0.298 112 F C 2.304 177.938 175.800 -0.277 0.000 1.104 112 F CA 2.057 59.834 58.000 -0.371 0.000 1.232 112 F CB 0.004 38.725 39.000 -0.465 0.000 0.987 112 F HN 0.060 nan 8.300 nan 0.000 0.475 113 M N -0.502 119.001 119.600 -0.161 0.000 2.132 113 M HA -0.160 4.319 4.480 -0.002 0.000 0.263 113 M C 2.577 178.770 176.300 -0.178 0.000 1.065 113 M CA 1.612 56.780 55.300 -0.219 0.000 1.122 113 M CB -1.674 30.766 32.600 -0.267 0.000 1.365 113 M HN 0.296 nan 8.290 nan 0.000 0.411 114 S N 0.313 115.948 115.700 -0.110 0.000 2.356 114 S HA -0.085 4.384 4.470 -0.002 0.000 0.223 114 S C 2.033 176.609 174.600 -0.039 0.000 1.032 114 S CA 1.269 59.456 58.200 -0.022 0.000 1.005 114 S CB -0.134 63.093 63.200 0.044 0.000 0.867 114 S HN 0.232 nan 8.310 nan 0.000 0.449 115 V N 2.916 122.773 119.914 -0.095 0.000 2.261 115 V HA -0.140 3.979 4.120 -0.002 0.000 0.246 115 V C 2.332 178.327 176.094 -0.165 0.000 1.047 115 V CA 1.987 64.228 62.300 -0.098 0.000 1.015 115 V CB -0.835 30.917 31.823 -0.119 0.000 0.642 115 V HN 0.499 nan 8.190 nan 0.000 0.446 116 N N -0.123 118.400 118.700 -0.295 0.000 2.244 116 N HA -0.025 4.714 4.740 -0.002 0.000 0.183 116 N C 1.669 177.047 175.510 -0.219 0.000 1.016 116 N CA 1.232 54.093 53.050 -0.316 0.000 0.866 116 N CB -0.107 38.047 38.487 -0.554 0.000 0.980 116 N HN 0.416 nan 8.380 nan 0.000 0.430 117 L N -0.091 121.014 121.223 -0.197 0.000 2.316 117 L HA 0.093 4.432 4.340 -0.002 0.000 0.207 117 L C 0.692 177.444 176.870 -0.197 0.000 1.070 117 L CA 0.693 55.435 54.840 -0.163 0.000 0.820 117 L CB 0.096 42.076 42.059 -0.132 0.000 0.992 117 L HN -0.096 nan 8.230 nan 0.000 0.466 118 D N -0.411 119.861 120.400 -0.213 0.000 2.417 118 D HA 0.062 4.701 4.640 -0.002 0.000 0.207 118 D C 1.989 178.016 176.300 -0.455 0.000 1.075 118 D CA 0.719 54.472 54.000 -0.412 0.000 0.851 118 D CB 0.295 40.896 40.800 -0.332 0.000 0.976 118 D HN 0.153 nan 8.370 nan 0.000 0.505 119 G N 1.586 110.286 108.800 -0.166 0.000 2.476 119 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 119 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 119 G C 1.689 176.542 174.900 -0.079 0.000 1.164 119 G CA 1.297 46.374 45.100 -0.038 0.000 0.768 119 G HN 0.371 nan 8.290 nan 0.000 0.560 120 A N 0.097 122.838 122.820 -0.131 0.000 1.972 120 A HA 0.100 4.419 4.320 -0.002 0.000 0.219 120 A C 2.343 179.835 177.584 -0.155 0.000 1.169 120 A CA 1.694 53.666 52.037 -0.108 0.000 0.635 120 A CB -0.342 18.596 19.000 -0.103 0.000 0.810 120 A HN 0.465 nan 8.150 nan 0.000 0.446 121 L N -1.149 119.882 121.223 -0.320 0.000 2.005 121 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 121 L C 2.231 178.951 176.870 -0.251 0.000 1.072 121 L CA 1.921 56.511 54.840 -0.417 0.000 0.744 121 L CB -0.870 40.731 42.059 -0.763 0.000 0.895 121 L HN 0.611 nan 8.230 nan 0.000 0.433 122 W N -1.558 119.737 121.300 -0.009 0.000 2.381 122 W HA -0.152 4.507 4.660 -0.001 0.000 0.301 122 W C 2.698 179.229 176.519 0.020 0.000 1.205 122 W CA 0.573 57.922 57.345 0.005 0.000 1.285 122 W CB -0.974 28.485 29.460 -0.002 0.000 1.133 122 W HN 0.196 nan 8.180 nan 0.000 0.521 123 C N -0.285 119.134 119.300 0.199 0.000 2.440 123 C HA -0.134 4.325 4.460 -0.002 0.000 0.278 123 C C 2.625 177.681 174.990 0.111 0.000 1.295 123 C CA 1.576 60.673 59.018 0.132 0.000 1.738 123 C CB -1.344 26.447 27.740 0.084 0.000 1.987 123 C HN 0.343 nan 8.230 nan 0.000 0.492 124 T N 0.652 115.249 114.554 0.072 0.000 2.708 124 T HA -0.159 4.190 4.350 -0.002 0.000 0.266 124 T C 1.971 176.778 174.700 0.177 0.000 1.037 124 T CA 1.279 63.422 62.100 0.070 0.000 1.146 124 T CB -0.243 68.611 68.868 -0.024 0.000 0.865 124 T HN 0.547 nan 8.240 nan 0.000 0.435 125 R N 0.994 121.604 120.500 0.183 0.000 2.105 125 R HA 0.020 4.358 4.340 -0.002 0.000 0.239 125 R C 2.673 179.186 176.300 0.355 0.000 1.135 125 R CA 1.265 57.571 56.100 0.343 0.000 0.967 125 R CB -0.383 30.092 30.300 0.292 0.000 0.861 125 R HN 0.347 nan 8.270 nan 0.000 0.442 126 A N 0.457 123.411 122.820 0.223 0.000 2.066 126 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 126 A C 2.114 179.751 177.584 0.087 0.000 1.157 126 A CA 1.466 53.583 52.037 0.133 0.000 0.670 126 A CB -0.112 18.955 19.000 0.111 0.000 0.804 126 A HN 0.274 nan 8.150 nan 0.000 0.453 127 V N -3.503 116.485 119.914 0.122 0.000 3.570 127 V HA 0.053 4.172 4.120 -0.002 0.000 0.257 127 V C 2.113 178.241 176.094 0.057 0.000 1.272 127 V CA 0.819 63.160 62.300 0.069 0.000 1.079 127 V CB -1.332 30.533 31.823 0.070 0.000 0.829 127 V HN 0.601 nan 8.190 nan 0.000 0.454 128 Y N 2.064 122.369 120.300 0.007 0.000 2.293 128 Y HA 0.131 4.680 4.550 -0.002 0.000 0.291 128 Y C 2.124 178.020 175.900 -0.005 0.000 1.137 128 Y CA 1.632 59.731 58.100 -0.001 0.000 1.202 128 Y CB -0.762 37.698 38.460 0.001 0.000 0.990 128 Y HN 0.149 nan 8.280 nan 0.000 0.537 129 K N 0.862 120.843 120.400 -0.698 0.000 2.155 129 K HA -0.062 4.256 4.320 -0.002 0.000 0.203 129 K C 1.893 178.363 176.600 -0.216 0.000 1.052 129 K CA 1.353 57.341 56.287 -0.499 0.000 0.948 129 K CB -0.075 32.097 32.500 -0.547 0.000 0.728 129 K HN 0.436 nan 8.250 nan 0.000 0.448 130 K N 0.627 120.932 120.400 -0.159 0.000 2.062 130 K HA -0.012 4.307 4.320 -0.002 0.000 0.205 130 K C 2.160 178.719 176.600 -0.068 0.000 1.051 130 K CA 1.081 57.315 56.287 -0.090 0.000 0.941 130 K CB -0.118 32.345 32.500 -0.062 0.000 0.719 130 K HN 0.106 nan 8.250 nan 0.000 0.440 131 M N 0.940 120.508 119.600 -0.054 0.000 2.108 131 M HA -0.154 4.325 4.480 -0.002 0.000 0.261 131 M C 2.179 178.455 176.300 -0.039 0.000 1.066 131 M CA 1.696 56.970 55.300 -0.044 0.000 1.107 131 M CB -0.601 31.994 32.600 -0.009 0.000 1.356 131 M HN 0.139 nan 8.290 nan 0.000 0.406 132 T N 0.141 114.676 114.554 -0.033 0.000 2.720 132 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 132 T C 1.726 176.404 174.700 -0.036 0.000 1.037 132 T CA 1.491 63.577 62.100 -0.024 0.000 1.144 132 T CB -0.271 68.582 68.868 -0.025 0.000 0.864 132 T HN 0.369 nan 8.240 nan 0.000 0.444 133 K N 0.559 120.929 120.400 -0.050 0.000 2.209 133 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 133 K C 2.236 178.811 176.600 -0.041 0.000 1.048 133 K CA 0.753 57.012 56.287 -0.046 0.000 0.940 133 K CB 0.099 32.568 32.500 -0.052 0.000 0.729 133 K HN 0.048 nan 8.250 nan 0.000 0.451 134 R N -0.842 119.630 120.500 -0.048 0.000 2.276 134 R HA 0.008 4.347 4.340 -0.002 0.000 0.203 134 R C 1.234 177.506 176.300 -0.047 0.000 1.017 134 R CA 1.008 57.077 56.100 -0.052 0.000 1.010 134 R CB 0.204 30.458 30.300 -0.076 0.000 0.900 134 R HN 0.530 nan 8.270 nan 0.000 0.469 135 G N -0.444 108.333 108.800 -0.039 0.000 2.176 135 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.232 135 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.232 135 G C 0.367 175.248 174.900 -0.031 0.000 0.986 135 G CA 0.144 45.225 45.100 -0.032 0.000 0.643 135 G HN 0.791 nan 8.290 nan 0.000 0.522 136 G N -2.142 106.637 108.800 -0.035 0.000 2.369 136 G HA2 0.693 4.652 3.960 -0.002 0.000 0.293 136 G HA3 0.693 4.652 3.960 -0.002 0.000 0.293 136 G C 0.070 174.945 174.900 -0.041 0.000 1.301 136 G CA 1.084 46.168 45.100 -0.026 0.000 0.913 136 G HN 2.342 nan 8.290 nan 0.000 0.540 137 G N -1.813 106.979 108.800 -0.013 0.000 2.342 137 G HA2 0.900 4.859 3.960 -0.002 0.000 0.297 137 G HA3 0.900 4.859 3.960 -0.002 0.000 0.297 137 G C -1.053 173.896 174.900 0.082 0.000 1.313 137 G CA 0.862 45.958 45.100 -0.008 0.000 0.830 137 G HN 2.362 nan 8.290 nan 0.000 0.506 138 A N -0.561 122.366 122.820 0.179 0.000 2.486 138 A HA 0.855 5.174 4.320 -0.002 0.000 0.300 138 A C -1.105 176.553 177.584 0.124 0.000 1.048 138 A CA -0.529 51.601 52.037 0.154 0.000 0.696 138 A CB 1.226 20.320 19.000 0.158 0.000 1.278 138 A HN 0.947 nan 8.150 nan 0.000 0.405 139 I N 1.476 122.068 120.570 0.038 0.000 2.608 139 I HA 0.544 4.713 4.170 -0.002 0.000 0.295 139 I C -0.976 175.119 176.117 -0.036 0.000 1.049 139 I CA -1.101 60.203 61.300 0.007 0.000 1.063 139 I CB 2.315 40.322 38.000 0.011 0.000 1.248 139 I HN 0.325 nan 8.210 nan 0.000 0.424 140 V N 4.665 124.537 119.914 -0.069 0.000 2.487 140 V HA 0.403 4.522 4.120 -0.002 0.000 0.298 140 V C -0.546 175.513 176.094 -0.058 0.000 1.028 140 V CA -0.770 61.478 62.300 -0.086 0.000 0.860 140 V CB 1.875 33.590 31.823 -0.181 0.000 0.991 140 V HN 0.619 nan 8.190 nan 0.000 0.427 141 N N 3.347 122.031 118.700 -0.026 0.000 2.419 141 N HA 0.366 5.105 4.740 -0.002 0.000 0.277 141 N C -0.488 175.026 175.510 0.007 0.000 1.006 141 N CA -0.417 52.623 53.050 -0.016 0.000 0.923 141 N CB 1.852 40.326 38.487 -0.021 0.000 1.140 141 N HN 0.700 nan 8.380 nan 0.000 0.488 142 Q N 0.993 120.804 119.800 0.019 0.000 2.390 142 Q HA 0.291 4.630 4.340 -0.002 0.000 0.249 142 Q C -0.865 175.150 176.000 0.025 0.000 0.996 142 Q CA -0.265 55.569 55.803 0.052 0.000 0.899 142 Q CB 0.460 29.261 28.738 0.106 0.000 1.216 142 Q HN 0.383 nan 8.270 nan 0.000 0.465 143 S N 3.813 119.528 115.700 0.025 0.000 2.423 143 S HA 0.506 4.974 4.470 -0.002 0.000 0.302 143 S C 0.105 174.710 174.600 0.008 0.000 1.143 143 S CA 0.477 58.680 58.200 0.005 0.000 1.080 143 S CB -0.561 62.647 63.200 0.012 0.000 1.081 143 S HN 1.094 nan 8.310 nan 0.000 0.522 157 A N -0.906 121.933 122.820 0.032 0.000 3.746 157 A HA 0.002 4.321 4.320 -0.002 0.000 0.242 157 A C 2.054 179.637 177.584 -0.002 0.000 0.736 157 A CA 2.919 54.971 52.037 0.024 0.000 1.370 157 A CB -2.234 16.798 19.000 0.053 0.000 1.130 157 A HN 3.000 nan 8.150 nan 0.000 0.696 158 K N 0.178 120.580 120.400 0.004 0.000 2.442 158 K HA 0.324 4.643 4.320 -0.002 0.000 0.198 158 K C 2.462 179.055 176.600 -0.011 0.000 1.042 158 K CA 2.374 58.657 56.287 -0.007 0.000 0.958 158 K CB -1.516 30.988 32.500 0.006 0.000 0.766 158 K HN 2.029 nan 8.250 nan 0.000 0.474 159 V N -2.175 117.734 119.914 -0.007 0.000 2.626 159 V HA -0.020 4.099 4.120 -0.002 0.000 0.252 159 V C 2.316 178.396 176.094 -0.023 0.000 1.067 159 V CA 1.621 63.914 62.300 -0.012 0.000 1.081 159 V CB -1.154 30.665 31.823 -0.007 0.000 0.686 159 V HN 0.369 nan 8.190 nan 0.000 0.468 160 G N 0.868 109.651 108.800 -0.028 0.000 2.421 160 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.216 160 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.216 160 G C 1.718 176.582 174.900 -0.060 0.000 1.171 160 G CA 2.252 47.325 45.100 -0.045 0.000 0.775 160 G HN 0.880 nan 8.290 nan 0.000 0.543 161 I N 0.999 121.535 120.570 -0.057 0.000 2.439 161 I HA -0.032 4.137 4.170 -0.002 0.000 0.251 161 I C 2.427 178.518 176.117 -0.042 0.000 1.139 161 I CA 2.307 63.572 61.300 -0.059 0.000 1.438 161 I CB -1.108 36.861 38.000 -0.051 0.000 1.085 161 I HN 0.177 nan 8.210 nan 0.000 0.427 162 N N 1.589 120.270 118.700 -0.030 0.000 2.084 162 N HA -0.087 4.651 4.740 -0.002 0.000 0.190 162 N C 2.128 177.619 175.510 -0.032 0.000 1.030 162 N CA 1.761 54.796 53.050 -0.024 0.000 0.849 162 N CB -0.997 37.478 38.487 -0.020 0.000 1.012 162 N HN 0.604 nan 8.380 nan 0.000 0.423 163 G N 1.233 110.011 108.800 -0.037 0.000 2.421 163 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 163 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 163 G C 1.572 176.440 174.900 -0.053 0.000 1.171 163 G CA 0.670 45.746 45.100 -0.041 0.000 0.775 163 G HN 0.258 nan 8.290 nan 0.000 0.543 164 L N 0.989 122.172 121.223 -0.067 0.000 2.012 164 L HA -0.059 4.280 4.340 -0.002 0.000 0.210 164 L C 2.951 179.774 176.870 -0.077 0.000 1.073 164 L CA 2.670 57.457 54.840 -0.088 0.000 0.748 164 L CB -0.986 41.004 42.059 -0.115 0.000 0.891 164 L HN 0.209 nan 8.230 nan 0.000 0.431 165 T N -0.821 113.698 114.554 -0.058 0.000 2.746 165 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 165 T C 1.822 176.501 174.700 -0.035 0.000 1.039 165 T CA 1.748 63.823 62.100 -0.041 0.000 1.142 165 T CB -0.184 68.673 68.868 -0.019 0.000 0.866 165 T HN 0.492 nan 8.240 nan 0.000 0.444 166 Q N 0.268 120.048 119.800 -0.034 0.000 2.079 166 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 166 Q C 2.688 178.666 176.000 -0.037 0.000 0.974 166 Q CA 0.943 56.728 55.803 -0.030 0.000 0.840 166 Q CB -0.118 28.603 28.738 -0.028 0.000 0.898 166 Q HN 0.386 nan 8.270 nan 0.000 0.430 167 Q N 0.652 120.423 119.800 -0.049 0.000 2.020 167 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 167 Q C 2.219 178.178 176.000 -0.069 0.000 0.982 167 Q CA 1.262 57.031 55.803 -0.057 0.000 0.838 167 Q CB -0.299 28.399 28.738 -0.067 0.000 0.899 167 Q HN 0.419 nan 8.270 nan 0.000 0.423 168 L N 0.068 121.240 121.223 -0.084 0.000 2.079 168 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 168 L C 2.629 179.451 176.870 -0.079 0.000 1.081 168 L CA 1.106 55.883 54.840 -0.104 0.000 0.752 168 L CB -0.542 41.449 42.059 -0.114 0.000 0.896 168 L HN 0.194 nan 8.230 nan 0.000 0.433 169 S N -0.164 115.505 115.700 -0.052 0.000 2.370 169 S HA -0.263 4.206 4.470 -0.002 0.000 0.226 169 S C 2.491 177.072 174.600 -0.031 0.000 1.033 169 S CA 1.869 60.050 58.200 -0.031 0.000 1.011 169 S CB -0.098 63.094 63.200 -0.014 0.000 0.852 169 S HN 0.494 nan 8.310 nan 0.000 0.457 170 R N 0.965 121.444 120.500 -0.034 0.000 2.066 170 R HA 0.083 4.422 4.340 -0.002 0.000 0.232 170 R C 2.019 178.297 176.300 -0.038 0.000 1.131 170 R CA 1.814 57.897 56.100 -0.029 0.000 0.955 170 R CB -1.503 28.781 30.300 -0.027 0.000 0.851 170 R HN 0.758 nan 8.270 nan 0.000 0.432 171 E N 0.550 120.715 120.200 -0.059 0.000 2.150 171 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 171 E C 1.885 178.439 176.600 -0.077 0.000 0.985 171 E CA 1.128 57.482 56.400 -0.076 0.000 0.814 171 E CB -0.081 29.550 29.700 -0.116 0.000 0.752 171 E HN 0.500 nan 8.360 nan 0.000 0.466 172 L N 0.854 122.029 121.223 -0.079 0.000 2.610 172 L HA 0.071 4.410 4.340 -0.002 0.000 0.232 172 L C 1.306 178.172 176.870 -0.008 0.000 1.149 172 L CA -0.429 54.383 54.840 -0.048 0.000 0.872 172 L CB -0.308 41.722 42.059 -0.049 0.000 0.992 172 L HN -0.002 nan 8.230 nan 0.000 0.447 173 G N -0.651 108.141 108.800 -0.014 0.000 2.484 173 G HA2 0.304 4.263 3.960 -0.002 0.000 0.235 173 G HA3 0.304 4.263 3.960 -0.002 0.000 0.235 173 G C 1.090 175.991 174.900 0.001 0.000 1.282 173 G CA 0.272 45.367 45.100 -0.008 0.000 0.857 173 G HN 0.396 nan 8.290 nan 0.000 0.571 174 G N 1.013 109.810 108.800 -0.004 0.000 2.148 174 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.254 174 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.254 174 G C 1.016 175.919 174.900 0.006 0.000 0.981 174 G CA 0.681 45.779 45.100 -0.002 0.000 0.670 174 G HN 0.827 nan 8.290 nan 0.000 0.528 175 R N -0.474 120.034 120.500 0.013 0.000 2.476 175 R HA 0.219 4.558 4.340 -0.002 0.000 0.276 175 R C 1.185 177.488 176.300 0.006 0.000 0.941 175 R CA 0.118 56.231 56.100 0.022 0.000 1.088 175 R CB 0.219 30.556 30.300 0.061 0.000 1.216 175 R HN 0.274 nan 8.270 nan 0.000 0.533 176 N N 1.395 120.090 118.700 -0.009 0.000 2.727 176 N HA -0.193 4.546 4.740 -0.002 0.000 0.249 176 N C -1.236 174.270 175.510 -0.006 0.000 1.048 176 N CA 0.679 53.717 53.050 -0.020 0.000 0.714 176 N CB -0.924 37.547 38.487 -0.028 0.000 0.959 176 N HN 0.301 nan 8.380 nan 0.000 0.544 177 I N 0.864 121.437 120.570 0.006 0.000 2.389 177 I HA 0.327 4.496 4.170 -0.002 0.000 0.288 177 I C 0.552 176.675 176.117 0.009 0.000 0.999 177 I CA -0.695 60.616 61.300 0.019 0.000 1.129 177 I CB 1.482 39.507 38.000 0.043 0.000 1.288 177 I HN -0.016 nan 8.210 nan 0.000 0.444 178 R N 6.040 126.547 120.500 0.012 0.000 2.540 178 R HA 0.760 5.099 4.340 -0.002 0.000 0.287 178 R C -0.931 175.376 176.300 0.011 0.000 0.980 178 R CA -0.828 55.276 56.100 0.007 0.000 0.966 178 R CB 2.624 32.924 30.300 -0.001 0.000 1.106 178 R HN 0.551 nan 8.270 nan 0.000 0.480 179 I N 1.701 122.277 120.570 0.010 0.000 2.571 179 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 179 I C -1.527 174.607 176.117 0.028 0.000 1.115 179 I CA -0.529 60.775 61.300 0.007 0.000 1.045 179 I CB 1.629 39.622 38.000 -0.011 0.000 1.238 179 I HN 0.644 nan 8.210 nan 0.000 0.424 180 N N 5.032 123.755 118.700 0.039 0.000 2.525 180 N HA 0.769 5.507 4.740 -0.002 0.000 0.270 180 N C -1.488 174.075 175.510 0.088 0.000 1.321 180 N CA -0.656 52.455 53.050 0.102 0.000 0.797 180 N CB 2.327 40.930 38.487 0.193 0.000 1.529 180 N HN 0.583 nan 8.380 nan 0.000 0.491 181 A N 0.785 123.691 122.820 0.143 0.000 2.365 181 A HA 0.756 5.075 4.320 -0.002 0.000 0.318 181 A C -0.699 176.994 177.584 0.182 0.000 1.091 181 A CA -0.563 51.539 52.037 0.107 0.000 0.763 181 A CB 0.727 19.763 19.000 0.059 0.000 1.248 181 A HN 0.576 nan 8.150 nan 0.000 0.442 182 I N 1.700 122.343 120.570 0.122 0.000 2.378 182 I HA 0.536 4.705 4.170 -0.002 0.000 0.291 182 I C 0.343 176.523 176.117 0.106 0.000 0.992 182 I CA -0.393 60.993 61.300 0.143 0.000 1.154 182 I CB 1.988 40.051 38.000 0.104 0.000 1.315 182 I HN 0.701 nan 8.210 nan 0.000 0.448 183 A N 8.360 131.244 122.820 0.107 0.000 2.293 183 A HA 0.744 5.063 4.320 -0.002 0.000 0.312 183 A C -2.541 175.086 177.584 0.071 0.000 1.309 183 A CA -1.483 50.597 52.037 0.072 0.000 0.839 183 A CB 0.255 19.287 19.000 0.054 0.000 1.155 183 A HN 0.354 nan 8.150 nan 0.000 0.501 217 D N -0.660 119.739 120.400 -0.001 0.000 2.402 217 D HA 0.035 4.674 4.640 -0.002 0.000 0.216 217 D C 0.592 176.909 176.300 0.029 0.000 1.128 217 D CA 0.066 54.071 54.000 0.009 0.000 0.833 217 D CB -0.009 40.795 40.800 0.007 0.000 0.971 217 D HN 0.017 nan 8.370 nan 0.000 0.503 218 D N 0.685 121.101 120.400 0.025 0.000 2.183 218 D HA -0.036 4.603 4.640 -0.002 0.000 0.203 218 D C 2.157 178.488 176.300 0.052 0.000 0.969 218 D CA 0.385 54.402 54.000 0.028 0.000 0.842 218 D CB 0.092 40.903 40.800 0.019 0.000 0.957 218 D HN 0.250 nan 8.370 nan 0.000 0.484 219 L N 0.313 121.580 121.223 0.073 0.000 1.989 219 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 219 L C 2.505 179.527 176.870 0.255 0.000 1.071 219 L CA 0.802 55.729 54.840 0.146 0.000 0.749 219 L CB -0.507 41.630 42.059 0.131 0.000 0.890 219 L HN -0.048 nan 8.230 nan 0.000 0.431 220 V N 0.274 120.332 119.914 0.240 0.000 2.252 220 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 220 V C 2.631 178.816 176.094 0.153 0.000 1.056 220 V CA 2.192 64.665 62.300 0.289 0.000 1.022 220 V CB -1.427 30.490 31.823 0.157 0.000 0.641 220 V HN 0.613 nan 8.190 nan 0.000 0.445 221 G N -0.832 108.026 108.800 0.097 0.000 2.476 221 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.218 221 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.218 221 G C 1.596 176.535 174.900 0.065 0.000 1.164 221 G CA 1.502 46.642 45.100 0.067 0.000 0.768 221 G HN 0.456 nan 8.290 nan 0.000 0.560 222 M N 0.212 119.835 119.600 0.038 0.000 2.132 222 M HA 0.005 4.484 4.480 -0.002 0.000 0.263 222 M C 2.468 178.751 176.300 -0.028 0.000 1.065 222 M CA 1.597 56.896 55.300 -0.001 0.000 1.122 222 M CB -0.816 31.758 32.600 -0.042 0.000 1.365 222 M HN 0.267 nan 8.290 nan 0.000 0.411 223 C N 0.115 119.367 119.300 -0.081 0.000 2.436 223 C HA -0.138 4.320 4.460 -0.002 0.000 0.277 223 C C 2.589 177.429 174.990 -0.250 0.000 1.241 223 C CA 1.206 60.057 59.018 -0.278 0.000 1.721 223 C CB -1.288 26.045 27.740 -0.678 0.000 2.043 223 C HN 0.659 nan 8.230 nan 0.000 0.472 224 L N 0.013 121.153 121.223 -0.139 0.000 2.083 224 L HA -0.062 4.277 4.340 -0.002 0.000 0.209 224 L C 2.504 179.416 176.870 0.071 0.000 1.083 224 L CA 1.829 56.627 54.840 -0.070 0.000 0.752 224 L CB -1.119 41.000 42.059 0.099 0.000 0.899 224 L HN 0.447 nan 8.230 nan 0.000 0.433 225 F N 1.357 121.278 119.950 -0.049 0.000 2.095 225 F HA -0.213 4.314 4.527 0.000 0.000 0.298 225 F C 2.185 177.929 175.800 -0.093 0.000 1.104 225 F CA 1.517 59.482 58.000 -0.058 0.000 1.232 225 F CB -0.316 38.630 39.000 -0.090 0.000 0.987 225 F HN -0.125 nan 8.300 nan 0.000 0.475 226 L N -0.066 120.921 121.223 -0.394 0.000 2.275 226 L HA -0.185 4.154 4.340 -0.002 0.000 0.215 226 L C 2.267 178.920 176.870 -0.362 0.000 1.119 226 L CA 0.697 55.250 54.840 -0.478 0.000 0.790 226 L CB -0.551 41.322 42.059 -0.309 0.000 0.919 226 L HN 0.294 nan 8.230 nan 0.000 0.443 227 L N -1.075 119.947 121.223 -0.334 0.000 2.209 227 L HA -0.001 4.338 4.340 -0.002 0.000 0.207 227 L C 1.688 178.421 176.870 -0.228 0.000 1.094 227 L CA 0.006 54.618 54.840 -0.381 0.000 0.790 227 L CB -0.292 41.312 42.059 -0.760 0.000 0.932 227 L HN 0.290 nan 8.230 nan 0.000 0.447 228 S N -0.884 114.739 115.700 -0.130 0.000 2.600 228 S HA -0.003 4.466 4.470 -0.002 0.000 0.265 228 S C 0.704 175.236 174.600 -0.113 0.000 1.325 228 S CA -0.624 57.541 58.200 -0.060 0.000 1.002 228 S CB 0.825 63.961 63.200 -0.107 0.000 0.921 228 S HN 0.101 nan 8.310 nan 0.000 0.554 229 D N 0.961 121.328 120.400 -0.054 0.000 2.264 229 D HA -0.042 4.597 4.640 -0.002 0.000 0.208 229 D C 1.490 177.758 176.300 -0.052 0.000 0.966 229 D CA 1.039 55.013 54.000 -0.042 0.000 0.864 229 D CB -0.295 40.493 40.800 -0.020 0.000 0.933 229 D HN 0.738 nan 8.370 nan 0.000 0.499 230 E N 0.448 120.618 120.200 -0.051 0.000 2.338 230 E HA 0.002 4.351 4.350 -0.002 0.000 0.197 230 E C 1.441 178.048 176.600 0.011 0.000 1.007 230 E CA 0.646 57.075 56.400 0.048 0.000 0.849 230 E CB -0.035 29.770 29.700 0.174 0.000 0.774 230 E HN 0.160 nan 8.360 nan 0.000 0.506 231 A N 0.742 123.376 122.820 -0.310 0.000 2.411 231 A HA 0.088 4.407 4.320 -0.002 0.000 0.251 231 A C 1.803 179.334 177.584 -0.089 0.000 1.317 231 A CA 0.359 52.177 52.037 -0.365 0.000 0.904 231 A CB -0.542 17.940 19.000 -0.864 0.000 0.993 231 A HN 0.225 nan 8.150 nan 0.000 0.504 232 S N -1.277 114.399 115.700 -0.040 0.000 2.400 232 S HA -0.232 4.237 4.470 -0.002 0.000 0.232 232 S C 1.354 175.892 174.600 -0.103 0.000 1.025 232 S CA 1.064 59.207 58.200 -0.094 0.000 0.993 232 S CB -0.747 62.356 63.200 -0.162 0.000 0.808 232 S HN 0.739 nan 8.310 nan 0.000 0.478 233 W N 1.665 122.979 121.300 0.023 0.000 2.937 233 W HA 0.430 5.089 4.660 -0.001 0.000 0.245 233 W C 0.106 176.658 176.519 0.054 0.000 1.306 233 W CA -0.470 56.900 57.345 0.042 0.000 1.470 233 W CB -0.067 29.429 29.460 0.060 0.000 1.132 233 W HN 0.211 nan 8.180 nan 0.000 0.675 234 I N 1.022 121.732 120.570 0.232 0.000 2.354 234 I HA 0.323 4.492 4.170 -0.002 0.000 0.286 234 I C 0.147 176.340 176.117 0.127 0.000 1.007 234 I CA -0.228 61.199 61.300 0.213 0.000 1.167 234 I CB 1.284 39.448 38.000 0.274 0.000 1.320 234 I HN -0.419 nan 8.210 nan 0.000 0.458 235 T N 3.405 118.027 114.554 0.112 0.000 2.932 235 T HA 0.555 4.904 4.350 -0.002 0.000 0.318 235 T C 0.414 175.150 174.700 0.059 0.000 1.265 235 T CA 0.321 62.464 62.100 0.071 0.000 1.036 235 T CB 1.565 70.454 68.868 0.035 0.000 1.209 235 T HN 0.956 nan 8.240 nan 0.000 0.484 236 G N 2.805 111.630 108.800 0.043 0.000 2.160 236 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.251 236 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.251 236 G C -0.146 174.760 174.900 0.011 0.000 1.008 236 G CA 0.249 45.360 45.100 0.019 0.000 0.724 236 G HN 0.737 nan 8.290 nan 0.000 0.514 237 Q N -0.781 119.039 119.800 0.032 0.000 2.301 237 Q HA 0.747 5.086 4.340 -0.002 0.000 0.267 237 Q C -0.095 175.878 176.000 -0.045 0.000 1.035 237 Q CA -0.693 55.076 55.803 -0.056 0.000 0.856 237 Q CB 1.844 30.503 28.738 -0.133 0.000 1.337 237 Q HN 0.343 nan 8.270 nan 0.000 0.450 238 I N 1.213 121.684 120.570 -0.164 0.000 2.362 238 I HA 0.318 4.487 4.170 -0.002 0.000 0.289 238 I C -0.689 175.302 176.117 -0.209 0.000 0.994 238 I CA -0.270 60.987 61.300 -0.072 0.000 1.158 238 I CB 0.692 38.665 38.000 -0.045 0.000 1.315 238 I HN 0.309 nan 8.210 nan 0.000 0.451 239 F N 4.723 124.689 119.950 0.028 0.000 2.385 239 F HA 0.409 4.935 4.527 -0.003 0.000 0.360 239 F C 0.466 176.283 175.800 0.029 0.000 1.122 239 F CA -0.655 57.366 58.000 0.035 0.000 1.090 239 F CB 0.695 39.726 39.000 0.052 0.000 1.150 239 F HN 0.388 nan 8.300 nan 0.000 0.472 240 N N 3.719 122.500 118.700 0.134 0.000 2.411 240 N HA 0.471 5.210 4.740 -0.002 0.000 0.259 240 N C 0.151 175.727 175.510 0.111 0.000 1.103 240 N CA -0.041 53.066 53.050 0.095 0.000 0.954 240 N CB 1.290 39.803 38.487 0.044 0.000 1.085 240 N HN 0.579 nan 8.380 nan 0.000 0.485 241 V N 0.000 119.974 119.914 0.100 0.000 2.409 241 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 241 V CA 0.000 62.351 62.300 0.085 0.000 1.235 241 V CB 0.000 31.876 31.823 0.088 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556