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 3m7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIAYS INNASLCSVG FSVTRGATKG FVTAGHCGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cRSGSTTGYQ cGTITAKNVT ANYAEGAVRG LTQGNACMGR GDSGGSWITS DATA SEQUENCE AGQAQGVMSG GNVQSNGNNC GIPASQRSSL FERLQPILSQ YGLSLVTG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 N N 1.190 119.890 118.700 -0.000 0.000 2.444 2 N HA 0.480 5.219 4.740 -0.000 0.000 0.271 2 N C -0.467 175.032 175.510 -0.019 0.000 1.069 2 N CA -0.270 52.773 53.050 -0.011 0.000 0.965 2 N CB 0.707 39.183 38.487 -0.018 0.000 1.092 2 N HN 0.494 nan 8.380 nan 0.000 0.476 3 I N 2.991 123.549 120.570 -0.021 0.000 2.301 3 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 3 I C -0.077 176.011 176.117 -0.047 0.000 1.046 3 I CA -0.473 60.799 61.300 -0.046 0.000 1.282 3 I CB -0.075 37.928 38.000 0.004 0.000 1.409 3 I HN 0.061 nan 8.210 nan 0.000 0.484 4 V N 4.864 124.737 119.914 -0.069 0.000 2.709 4 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 4 V C 0.709 176.754 176.094 -0.081 0.000 1.062 4 V CA -0.934 61.352 62.300 -0.023 0.000 0.901 4 V CB 2.091 33.953 31.823 0.065 0.000 1.003 4 V HN 0.879 nan 8.190 nan 0.000 0.425 5 G N 1.756 110.512 108.800 -0.075 0.000 2.353 5 G HA2 0.441 4.401 3.960 -0.000 0.000 0.239 5 G HA3 0.441 4.401 3.960 -0.000 0.000 0.239 5 G C 1.099 175.920 174.900 -0.133 0.000 1.295 5 G CA 0.843 45.829 45.100 -0.190 0.000 0.884 5 G HN 1.939 nan 8.290 nan 0.000 0.537 6 G N 1.406 110.109 108.800 -0.162 0.000 2.234 6 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.235 6 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.235 6 G C 0.703 175.565 174.900 -0.065 0.000 0.997 6 G CA 0.313 45.356 45.100 -0.095 0.000 0.623 6 G HN 1.603 nan 8.290 nan 0.000 0.514 7 I N -0.056 120.469 120.570 -0.074 0.000 2.823 7 I HA 0.729 4.899 4.170 -0.000 0.000 0.290 7 I C 0.737 176.845 176.117 -0.015 0.000 1.091 7 I CA -0.485 60.788 61.300 -0.045 0.000 1.365 7 I CB 1.134 39.108 38.000 -0.044 0.000 1.427 7 I HN 0.486 nan 8.210 nan 0.000 0.583 8 A N 4.805 127.625 122.820 0.000 0.000 2.371 8 A HA 0.531 4.851 4.320 -0.000 0.000 0.257 8 A C -0.694 176.950 177.584 0.099 0.000 1.089 8 A CA -0.170 51.874 52.037 0.011 0.000 0.794 8 A CB 0.044 19.031 19.000 -0.021 0.000 1.029 8 A HN 0.875 nan 8.150 nan 0.000 0.488 9 Y N 0.051 120.331 120.300 -0.033 0.000 2.562 9 Y HA 0.702 5.251 4.550 -0.001 0.000 0.345 9 Y C -0.118 175.813 175.900 0.053 0.000 1.045 9 Y CA -0.610 57.498 58.100 0.013 0.000 1.028 9 Y CB 1.009 39.489 38.460 0.035 0.000 1.297 9 Y HN 0.749 nan 8.280 nan 0.000 0.463 10 S N 1.964 117.710 115.700 0.077 0.000 2.638 10 S HA 0.806 5.276 4.470 -0.000 0.000 0.298 10 S C -1.113 173.563 174.600 0.127 0.000 1.111 10 S CA -0.641 57.554 58.200 -0.008 0.000 1.027 10 S CB 1.478 64.689 63.200 0.017 0.000 1.064 10 S HN 0.576 nan 8.310 nan 0.000 0.525 11 I N 2.351 122.953 120.570 0.053 0.000 2.382 11 I HA 0.416 4.585 4.170 -0.000 0.000 0.286 11 I C -0.165 175.973 176.117 0.036 0.000 1.002 11 I CA -0.264 61.103 61.300 0.112 0.000 1.135 11 I CB 0.908 38.936 38.000 0.045 0.000 1.288 11 I HN 0.696 nan 8.210 nan 0.000 0.448 12 N N 5.185 123.917 118.700 0.053 0.000 2.721 12 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 12 N C 0.116 175.634 175.510 0.012 0.000 1.072 12 N CA 0.760 53.822 53.050 0.020 0.000 0.710 12 N CB -1.027 37.454 38.487 -0.010 0.000 0.993 12 N HN 0.762 nan 8.380 nan 0.000 0.547 13 N N -3.337 115.377 118.700 0.024 0.000 2.708 13 N HA -0.273 4.467 4.740 -0.000 0.000 0.251 13 N C 0.639 176.148 175.510 -0.002 0.000 1.123 13 N CA 1.343 54.401 53.050 0.013 0.000 0.739 13 N CB -1.003 37.490 38.487 0.011 0.000 1.113 13 N HN 0.738 nan 8.380 nan 0.000 0.561 14 A N -1.276 121.536 122.820 -0.012 0.000 1.845 14 A HA 0.448 4.768 4.320 -0.000 0.000 0.188 14 A C 0.702 178.262 177.584 -0.040 0.000 2.173 14 A CA 0.484 52.507 52.037 -0.024 0.000 1.255 14 A CB -0.082 18.901 19.000 -0.027 0.000 0.999 14 A HN 0.139 nan 8.150 nan 0.000 0.634 15 S N 0.181 115.847 115.700 -0.056 0.000 2.579 15 S HA 0.544 5.014 4.470 -0.000 0.000 0.275 15 S C -0.496 174.032 174.600 -0.120 0.000 1.345 15 S CA 0.047 58.199 58.200 -0.080 0.000 1.031 15 S CB 0.360 63.506 63.200 -0.090 0.000 0.892 15 S HN 0.345 nan 8.310 nan 0.000 0.529 16 L N 1.922 123.063 121.223 -0.138 0.000 2.341 16 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 16 L C -0.588 176.127 176.870 -0.258 0.000 1.005 16 L CA -0.546 54.174 54.840 -0.200 0.000 0.818 16 L CB 1.391 43.376 42.059 -0.123 0.000 1.259 16 L HN 0.691 nan 8.230 nan 0.000 0.418 17 C N 0.192 119.204 119.300 -0.481 0.000 3.307 17 C HA 0.694 5.153 4.460 -0.000 0.000 0.350 17 C C -0.096 174.704 174.990 -0.316 0.000 1.549 17 C CA -0.664 58.115 59.018 -0.397 0.000 1.396 17 C CB 2.425 29.927 27.740 -0.396 0.000 1.970 17 C HN 0.764 nan 8.230 nan 0.000 0.441 18 S N 0.162 115.857 115.700 -0.007 0.000 2.503 18 S HA 0.591 5.061 4.470 -0.000 0.000 0.301 18 S C -0.599 174.133 174.600 0.219 0.000 1.087 18 S CA -0.437 57.823 58.200 0.100 0.000 1.042 18 S CB 1.462 64.672 63.200 0.018 0.000 1.043 18 S HN 0.495 nan 8.310 nan 0.000 0.489 19 V N 3.082 122.987 119.914 -0.014 0.000 2.655 19 V HA 0.241 4.361 4.120 -0.000 0.000 0.300 19 V C 1.462 177.406 176.094 -0.250 0.000 1.044 19 V CA 0.637 62.699 62.300 -0.398 0.000 1.095 19 V CB 0.779 32.168 31.823 -0.724 0.000 0.952 19 V HN 1.115 nan 8.190 nan 0.000 0.485 20 G N 3.723 112.427 108.800 -0.160 0.000 2.658 20 G HA2 0.179 4.139 3.960 -0.000 0.000 0.217 20 G HA3 0.179 4.139 3.960 -0.000 0.000 0.217 20 G C -0.247 174.234 174.900 -0.698 0.000 1.319 20 G CA 0.306 45.223 45.100 -0.305 0.000 0.885 20 G HN 0.475 nan 8.290 nan 0.000 0.553 21 F N -0.397 119.625 119.950 0.120 0.000 2.619 21 F HA 0.505 5.031 4.527 -0.000 0.000 0.308 21 F C 0.017 175.892 175.800 0.125 0.000 1.097 21 F CA -0.933 57.123 58.000 0.092 0.000 0.953 21 F CB 2.090 41.142 39.000 0.086 0.000 1.287 21 F HN -0.045 nan 8.300 nan 0.000 0.446 22 S N 1.856 117.719 115.700 0.271 0.000 2.533 22 S HA 0.548 5.018 4.470 -0.000 0.000 0.282 22 S C -0.294 174.407 174.600 0.168 0.000 1.304 22 S CA -0.538 57.781 58.200 0.199 0.000 1.063 22 S CB 0.605 63.879 63.200 0.123 0.000 0.881 22 S HN 0.569 nan 8.310 nan 0.000 0.493 23 V N 0.451 120.443 119.914 0.130 0.000 3.159 23 V HA 0.957 5.077 4.120 -0.000 0.000 0.308 23 V C -0.309 175.790 176.094 0.008 0.000 1.190 23 V CA -1.061 61.267 62.300 0.047 0.000 1.037 23 V CB 1.833 33.661 31.823 0.008 0.000 1.060 23 V HN 0.833 nan 8.190 nan 0.000 0.437 24 T N -0.480 114.046 114.554 -0.046 0.000 2.908 24 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 24 T C -0.557 174.059 174.700 -0.139 0.000 1.034 24 T CA -0.709 61.356 62.100 -0.058 0.000 1.010 24 T CB 2.163 71.013 68.868 -0.030 0.000 1.068 24 T HN 1.089 nan 8.240 nan 0.000 0.481 25 R N 1.259 121.676 120.500 -0.139 0.000 2.513 25 R HA 0.508 4.848 4.340 -0.000 0.000 0.283 25 R C 0.987 177.249 176.300 -0.063 0.000 1.535 25 R CA 0.504 56.500 56.100 -0.174 0.000 1.315 25 R CB -0.029 30.064 30.300 -0.344 0.000 1.163 25 R HN 1.303 nan 8.270 nan 0.000 0.573 26 G N 2.040 110.811 108.800 -0.048 0.000 2.583 26 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.292 26 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.292 26 G C 0.678 175.574 174.900 -0.007 0.000 1.203 26 G CA 0.327 45.416 45.100 -0.019 0.000 0.987 26 G HN 0.672 nan 8.290 nan 0.000 0.554 27 A N -0.571 122.254 122.820 0.008 0.000 2.206 27 A HA 0.476 4.795 4.320 -0.000 0.000 0.211 27 A C 1.408 179.009 177.584 0.027 0.000 1.158 27 A CA 2.039 54.084 52.037 0.014 0.000 0.761 27 A CB -0.358 18.651 19.000 0.015 0.000 0.801 27 A HN 1.241 nan 8.150 nan 0.000 0.473 28 T N 1.878 116.458 114.554 0.042 0.000 2.832 28 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 28 T C 0.001 174.751 174.700 0.083 0.000 0.968 28 T CA -0.110 62.039 62.100 0.083 0.000 1.107 28 T CB 0.886 69.850 68.868 0.160 0.000 0.916 28 T HN 0.337 nan 8.240 nan 0.000 0.517 29 K N 1.567 122.019 120.400 0.088 0.000 2.118 29 K HA 0.688 5.008 4.320 -0.000 0.000 0.264 29 K C 0.458 177.148 176.600 0.150 0.000 1.000 29 K CA -0.738 55.602 56.287 0.088 0.000 0.929 29 K CB 1.383 33.920 32.500 0.061 0.000 1.021 29 K HN 0.784 nan 8.250 nan 0.000 0.463 30 G N 1.074 109.965 108.800 0.152 0.000 2.550 30 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 30 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 30 G C -1.897 173.114 174.900 0.185 0.000 1.402 30 G CA -0.886 44.320 45.100 0.178 0.000 0.784 30 G HN 0.490 nan 8.290 nan 0.000 0.482 31 F N -0.429 119.562 119.950 0.070 0.000 2.588 31 F HA 0.788 5.315 4.527 0.000 0.000 0.310 31 F C -0.185 175.650 175.800 0.059 0.000 1.082 31 F CA -1.617 56.400 58.000 0.027 0.000 0.929 31 F CB 1.416 40.369 39.000 -0.078 0.000 1.254 31 F HN 0.640 nan 8.300 nan 0.000 0.455 32 V N 0.080 120.213 119.914 0.366 0.000 2.785 32 V HA 0.894 5.014 4.120 -0.000 0.000 0.300 32 V C -0.221 176.093 176.094 0.366 0.000 1.062 32 V CA 0.261 62.751 62.300 0.316 0.000 1.029 32 V CB 0.951 32.974 31.823 0.333 0.000 1.024 32 V HN 1.255 nan 8.190 nan 0.000 0.477 33 T N 1.466 116.192 114.554 0.286 0.000 2.648 33 T HA 0.704 5.054 4.350 -0.000 0.000 0.304 33 T C -0.555 174.294 174.700 0.248 0.000 1.312 33 T CA 0.021 62.296 62.100 0.292 0.000 1.023 33 T CB 1.366 70.464 68.868 0.384 0.000 1.612 33 T HN 1.636 nan 8.240 nan 0.000 0.487 34 A N 0.030 122.958 122.820 0.180 0.000 2.340 34 A HA 0.620 4.940 4.320 -0.000 0.000 0.268 34 A C 1.493 179.103 177.584 0.044 0.000 1.100 34 A CA 0.315 52.394 52.037 0.070 0.000 0.803 34 A CB 0.177 19.089 19.000 -0.147 0.000 1.043 34 A HN 1.082 nan 8.150 nan 0.000 0.488 35 G N 0.258 109.117 108.800 0.098 0.000 2.422 35 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 35 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 35 G C 1.194 176.026 174.900 -0.113 0.000 1.140 35 G CA 1.152 46.335 45.100 0.137 0.000 0.775 35 G HN 1.036 nan 8.290 nan 0.000 0.545 36 H N -0.659 118.113 119.070 -0.497 0.000 2.559 36 H HA 0.024 4.579 4.556 -0.000 0.000 0.273 36 H C 1.884 176.965 175.328 -0.412 0.000 1.000 36 H CA 0.953 56.452 56.048 -0.915 0.000 1.195 36 H CB -0.759 28.001 29.762 -1.671 0.000 1.368 36 H HN 0.294 nan 8.280 nan 0.000 0.592 37 C N 1.044 120.038 119.300 -0.510 0.000 2.446 37 C HA 0.315 4.775 4.460 -0.000 0.000 0.279 37 C C 1.632 176.419 174.990 -0.338 0.000 1.366 37 C CA 0.677 59.529 59.018 -0.275 0.000 1.763 37 C CB -0.678 27.092 27.740 0.051 0.000 1.929 37 C HN 0.847 nan 8.230 nan 0.000 0.509 38 G N -0.649 107.785 108.800 -0.610 0.000 2.547 38 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 38 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 38 G C -0.832 173.598 174.900 -0.784 0.000 1.471 38 G CA 0.110 44.589 45.100 -1.034 0.000 0.798 38 G HN 0.183 nan 8.290 nan 0.000 0.504 39 T N -1.827 112.413 114.554 -0.524 0.000 2.927 39 T HA 0.637 4.987 4.350 -0.000 0.000 0.281 39 T C 0.474 175.061 174.700 -0.189 0.000 0.998 39 T CA -0.660 61.292 62.100 -0.246 0.000 1.019 39 T CB 1.622 70.413 68.868 -0.128 0.000 1.061 39 T HN 0.758 nan 8.240 nan 0.000 0.518 40 V N 3.418 123.295 119.914 -0.062 0.000 2.644 40 V HA 0.048 4.168 4.120 -0.000 0.000 0.305 40 V C 0.858 176.934 176.094 -0.029 0.000 1.053 40 V CA 0.550 62.837 62.300 -0.022 0.000 1.186 40 V CB -0.674 31.138 31.823 -0.018 0.000 0.895 40 V HN 1.081 nan 8.190 nan 0.000 0.490 41 N N 0.322 119.014 118.700 -0.013 0.000 2.984 41 N HA -0.163 4.577 4.740 -0.000 0.000 0.227 41 N C 0.379 175.893 175.510 0.008 0.000 0.903 41 N CA 1.228 54.267 53.050 -0.018 0.000 0.995 41 N CB -1.262 37.208 38.487 -0.028 0.000 1.065 41 N HN 1.021 nan 8.380 nan 0.000 0.585 42 A N 0.740 123.569 122.820 0.016 0.000 2.498 42 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 42 A C 0.605 178.277 177.584 0.147 0.000 1.068 42 A CA 0.768 52.816 52.037 0.019 0.000 0.766 42 A CB 0.238 19.144 19.000 -0.158 0.000 1.003 42 A HN 0.161 nan 8.150 nan 0.000 0.497 43 T N 2.124 116.740 114.554 0.103 0.000 2.743 43 T HA 0.517 4.866 4.350 -0.000 0.000 0.293 43 T C 0.339 175.146 174.700 0.180 0.000 0.945 43 T CA 0.455 62.620 62.100 0.108 0.000 1.030 43 T CB 0.957 69.860 68.868 0.059 0.000 0.912 43 T HN 0.983 nan 8.240 nan 0.000 0.483 44 A N 4.685 127.614 122.820 0.181 0.000 2.301 44 A HA 0.739 5.059 4.320 -0.000 0.000 0.312 44 A C 0.156 177.854 177.584 0.190 0.000 1.182 44 A CA -0.762 51.434 52.037 0.265 0.000 0.826 44 A CB 0.664 19.776 19.000 0.187 0.000 1.134 44 A HN 0.826 nan 8.150 nan 0.000 0.501 45 R N 1.168 121.805 120.500 0.228 0.000 2.686 45 R HA 0.687 5.027 4.340 -0.000 0.000 0.286 45 R C -1.445 174.954 176.300 0.166 0.000 0.969 45 R CA -0.480 55.710 56.100 0.150 0.000 0.898 45 R CB 2.152 32.513 30.300 0.102 0.000 1.183 45 R HN 0.689 nan 8.270 nan 0.000 0.456 46 I N 0.694 121.330 120.570 0.111 0.000 2.498 46 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 46 I C 0.787 176.936 176.117 0.053 0.000 1.032 46 I CA -0.427 60.925 61.300 0.087 0.000 1.073 46 I CB 2.204 40.243 38.000 0.065 0.000 1.251 46 I HN 0.940 nan 8.210 nan 0.000 0.426 47 G N 4.016 112.841 108.800 0.041 0.000 2.258 47 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.274 47 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.274 47 G C 0.996 175.912 174.900 0.027 0.000 1.021 47 G CA 0.696 45.812 45.100 0.028 0.000 0.798 47 G HN 1.612 nan 8.290 nan 0.000 0.507 48 G N -2.364 106.456 108.800 0.033 0.000 2.176 48 G HA2 0.206 4.166 3.960 -0.000 0.000 0.253 48 G HA3 0.206 4.166 3.960 -0.000 0.000 0.253 48 G C 0.619 175.538 174.900 0.032 0.000 0.979 48 G CA 1.218 46.336 45.100 0.029 0.000 0.641 48 G HN 2.326 nan 8.290 nan 0.000 0.530 49 A N -0.002 122.840 122.820 0.036 0.000 2.324 49 A HA 0.803 5.123 4.320 -0.000 0.000 0.330 49 A C 0.402 178.012 177.584 0.043 0.000 1.165 49 A CA -0.112 51.945 52.037 0.033 0.000 0.813 49 A CB 1.702 20.718 19.000 0.027 0.000 1.197 49 A HN 1.153 nan 8.150 nan 0.000 0.484 50 V N 2.917 122.853 119.914 0.037 0.000 2.529 50 V HA 0.124 4.244 4.120 -0.000 0.000 0.292 50 V C 1.392 177.506 176.094 0.034 0.000 1.028 50 V CA 0.945 63.269 62.300 0.039 0.000 1.074 50 V CB 0.863 32.701 31.823 0.025 0.000 0.958 50 V HN 1.045 nan 8.190 nan 0.000 0.481 51 V N 1.687 121.626 119.914 0.042 0.000 3.612 51 V HA 0.810 4.930 4.120 -0.000 0.000 0.268 51 V C 0.693 176.784 176.094 -0.006 0.000 1.365 51 V CA 0.900 63.220 62.300 0.033 0.000 1.044 51 V CB 0.058 31.921 31.823 0.068 0.000 0.820 51 V HN 1.145 nan 8.190 nan 0.000 0.444 52 G N 0.353 109.134 108.800 -0.031 0.000 2.323 52 G HA2 0.496 4.455 3.960 -0.000 0.000 0.291 52 G HA3 0.496 4.455 3.960 -0.000 0.000 0.291 52 G C -0.718 174.112 174.900 -0.116 0.000 1.278 52 G CA 0.261 45.299 45.100 -0.102 0.000 0.860 52 G HN 0.976 nan 8.290 nan 0.000 0.504 53 T N -2.183 112.249 114.554 -0.203 0.000 2.903 53 T HA 0.667 5.017 4.350 -0.000 0.000 0.299 53 T C -0.719 173.802 174.700 -0.298 0.000 1.093 53 T CA -0.701 61.313 62.100 -0.143 0.000 1.002 53 T CB 1.720 70.533 68.868 -0.092 0.000 1.127 53 T HN 0.585 nan 8.240 nan 0.000 0.488 54 F N 1.621 121.392 119.950 -0.299 0.000 2.571 54 F HA 0.414 4.940 4.527 -0.001 0.000 0.384 54 F C 1.642 177.157 175.800 -0.475 0.000 1.058 54 F CA 0.023 57.793 58.000 -0.383 0.000 1.200 54 F CB 0.593 39.454 39.000 -0.231 0.000 1.077 54 F HN 0.921 nan 8.300 nan 0.000 0.558 55 A N 3.604 125.994 122.820 -0.717 0.000 1.984 55 A HA 0.625 4.945 4.320 -0.000 0.000 0.214 55 A C 0.783 178.062 177.584 -0.509 0.000 1.173 55 A CA 0.917 52.481 52.037 -0.788 0.000 0.673 55 A CB 0.004 18.057 19.000 -1.579 0.000 0.830 55 A HN 0.792 nan 8.150 nan 0.000 0.453 56 A N -0.833 121.676 122.820 -0.518 0.000 2.605 56 A HA 0.679 4.999 4.320 -0.000 0.000 0.294 56 A C -0.720 176.815 177.584 -0.083 0.000 1.062 56 A CA -0.294 51.599 52.037 -0.239 0.000 0.682 56 A CB 0.908 19.726 19.000 -0.303 0.000 1.278 56 A HN 0.970 nan 8.150 nan 0.000 0.410 57 R N -0.606 119.975 120.500 0.134 0.000 2.692 57 R HA 0.763 5.103 4.340 -0.000 0.000 0.269 57 R C -2.228 174.253 176.300 0.301 0.000 1.030 57 R CA -0.783 55.469 56.100 0.253 0.000 0.882 57 R CB 1.449 31.876 30.300 0.211 0.000 1.250 57 R HN 0.724 nan 8.270 nan 0.000 0.465 58 V N 2.363 122.478 119.914 0.335 0.000 2.482 58 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 58 V C -1.437 174.870 176.094 0.356 0.000 1.026 58 V CA -0.494 61.975 62.300 0.282 0.000 0.856 58 V CB 1.197 33.160 31.823 0.233 0.000 1.001 58 V HN 0.727 nan 8.190 nan 0.000 0.424 59 F N 7.607 127.637 119.950 0.133 0.000 2.652 59 F HA 0.737 5.264 4.527 -0.001 0.000 0.320 59 F C -2.540 173.323 175.800 0.105 0.000 1.115 59 F CA -0.924 57.158 58.000 0.137 0.000 1.053 59 F CB 2.014 41.109 39.000 0.158 0.000 1.297 59 F HN 0.453 nan 8.300 nan 0.000 0.471 60 P HA 0.583 nan 4.420 nan 0.000 0.343 60 P C 0.608 177.781 177.300 -0.212 0.000 1.358 60 P CA 0.998 63.598 63.100 -0.833 0.000 0.802 60 P CB 0.508 31.724 31.700 -0.808 0.000 1.886 61 G N -0.531 108.184 108.800 -0.141 0.000 4.655 61 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 61 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 61 G C 0.324 175.237 174.900 0.022 0.000 1.403 61 G CA 0.565 45.639 45.100 -0.044 0.000 0.931 61 G HN 0.696 nan 8.290 nan 0.000 0.654 62 N N 0.546 119.295 118.700 0.082 0.000 2.725 62 N HA 0.582 5.321 4.740 -0.000 0.000 0.312 62 N C -1.346 174.344 175.510 0.301 0.000 1.295 62 N CA -0.256 52.886 53.050 0.153 0.000 0.914 62 N CB 1.178 39.749 38.487 0.141 0.000 1.177 62 N HN 0.248 nan 8.380 nan 0.000 0.601 63 D N 0.132 120.738 120.400 0.343 0.000 2.586 63 D HA 0.201 4.841 4.640 -0.000 0.000 0.254 63 D C -1.506 174.994 176.300 0.334 0.000 1.248 63 D CA -0.411 53.868 54.000 0.466 0.000 0.843 63 D CB 0.210 41.338 40.800 0.547 0.000 1.332 63 D HN 0.590 nan 8.370 nan 0.000 0.523 64 R N 0.588 121.286 120.500 0.330 0.000 2.740 64 R HA 0.960 5.300 4.340 -0.000 0.000 0.273 64 R C -1.576 174.943 176.300 0.364 0.000 0.998 64 R CA -1.131 55.167 56.100 0.330 0.000 0.900 64 R CB 1.732 32.234 30.300 0.336 0.000 1.223 64 R HN 0.082 nan 8.270 nan 0.000 0.466 65 A N 1.682 124.711 122.820 0.348 0.000 2.601 65 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 65 A C -2.136 175.564 177.584 0.194 0.000 1.075 65 A CA -0.814 51.386 52.037 0.271 0.000 0.671 65 A CB 1.594 20.795 19.000 0.334 0.000 1.277 65 A HN 0.822 nan 8.150 nan 0.000 0.417 66 W N 0.779 121.908 121.300 -0.286 0.000 3.032 66 W HA 0.689 5.351 4.660 0.003 0.000 0.335 66 W C -2.203 173.924 176.519 -0.653 0.000 1.154 66 W CA -1.138 55.954 57.345 -0.421 0.000 1.204 66 W CB 0.826 30.097 29.460 -0.315 0.000 1.416 66 W HN 0.521 nan 8.180 nan 0.000 0.521 67 V N 3.726 123.069 119.914 -0.952 0.000 2.370 67 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 67 V C 0.544 176.121 176.094 -0.861 0.000 1.023 67 V CA -0.556 60.993 62.300 -1.251 0.000 0.857 67 V CB 1.151 31.876 31.823 -1.830 0.000 0.985 67 V HN 0.535 nan 8.190 nan 0.000 0.443 68 S N 6.622 121.797 115.700 -0.875 0.000 2.465 68 S HA 0.687 5.157 4.470 -0.000 0.000 0.279 68 S C -0.568 173.862 174.600 -0.283 0.000 1.201 68 S CA -0.626 57.260 58.200 -0.522 0.000 1.053 68 S CB 0.464 63.296 63.200 -0.613 0.000 0.953 68 S HN 0.486 nan 8.310 nan 0.000 0.488 69 L N 2.967 124.117 121.223 -0.121 0.000 2.352 69 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 69 L C 1.142 177.994 176.870 -0.029 0.000 1.034 69 L CA -0.956 53.843 54.840 -0.069 0.000 0.806 69 L CB 1.512 43.569 42.059 -0.002 0.000 1.244 69 L HN 0.861 nan 8.230 nan 0.000 0.447 70 T N -2.529 112.012 114.554 -0.020 0.000 2.860 70 T HA 0.033 4.383 4.350 -0.000 0.000 0.299 70 T C 1.207 175.910 174.700 0.006 0.000 1.045 70 T CA -0.172 61.923 62.100 -0.008 0.000 1.071 70 T CB 1.067 69.931 68.868 -0.005 0.000 0.985 70 T HN 0.740 nan 8.240 nan 0.000 0.537 71 S N 0.978 116.683 115.700 0.008 0.000 2.469 71 S HA -0.035 4.435 4.470 -0.000 0.000 0.238 71 S C 2.160 176.766 174.600 0.011 0.000 0.998 71 S CA 0.369 58.576 58.200 0.011 0.000 0.957 71 S CB -0.874 62.331 63.200 0.010 0.000 0.764 71 S HN 1.024 nan 8.310 nan 0.000 0.514 72 A N 0.731 123.556 122.820 0.009 0.000 2.119 72 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 72 A C 1.230 178.821 177.584 0.011 0.000 1.153 72 A CA 0.308 52.351 52.037 0.009 0.000 0.692 72 A CB -0.226 18.778 19.000 0.007 0.000 0.799 72 A HN 0.507 nan 8.150 nan 0.000 0.458 73 Q N 0.291 120.101 119.800 0.017 0.000 2.354 73 Q HA 0.294 4.634 4.340 -0.000 0.000 0.244 73 Q C -0.731 175.280 176.000 0.019 0.000 0.969 73 Q CA 0.427 56.244 55.803 0.022 0.000 0.885 73 Q CB 0.350 29.110 28.738 0.037 0.000 1.241 73 Q HN 0.175 nan 8.270 nan 0.000 0.461 74 T N 2.532 117.094 114.554 0.014 0.000 2.770 74 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 74 T C 0.281 174.985 174.700 0.007 0.000 0.997 74 T CA -0.520 61.582 62.100 0.004 0.000 0.949 74 T CB 0.229 69.092 68.868 -0.009 0.000 0.941 74 T HN 0.246 nan 8.240 nan 0.000 0.457 75 L N 4.598 125.830 121.223 0.014 0.000 2.380 75 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 75 L C -0.271 176.600 176.870 0.001 0.000 1.138 75 L CA -0.474 54.380 54.840 0.023 0.000 0.832 75 L CB 0.472 42.554 42.059 0.038 0.000 1.124 75 L HN 0.397 nan 8.230 nan 0.000 0.454 76 L N 5.041 126.263 121.223 -0.001 0.000 2.401 76 L HA 0.437 4.776 4.340 -0.000 0.000 0.266 76 L C -2.218 174.653 176.870 0.003 0.000 0.991 76 L CA -1.573 53.250 54.840 -0.029 0.000 0.818 76 L CB 2.731 44.741 42.059 -0.083 0.000 1.321 76 L HN 0.373 nan 8.230 nan 0.000 0.413 77 P HA 0.231 nan 4.420 nan 0.000 0.218 77 P C -0.831 176.497 177.300 0.046 0.000 1.793 77 P CA -0.081 63.038 63.100 0.033 0.000 0.941 77 P CB -0.015 31.690 31.700 0.010 0.000 1.919 78 R N -0.420 120.119 120.500 0.064 0.000 2.774 78 R HA 0.715 5.055 4.340 -0.000 0.000 0.272 78 R C -1.141 175.244 176.300 0.142 0.000 1.000 78 R CA -1.105 55.047 56.100 0.087 0.000 0.906 78 R CB 2.428 32.718 30.300 -0.017 0.000 1.227 78 R HN -0.110 nan 8.270 nan 0.000 0.468 79 V N 1.036 121.056 119.914 0.176 0.000 2.709 79 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 79 V C -0.325 175.847 176.094 0.131 0.000 1.062 79 V CA -1.003 61.376 62.300 0.133 0.000 0.901 79 V CB 1.915 33.828 31.823 0.150 0.000 1.003 79 V HN 0.958 nan 8.190 nan 0.000 0.425 80 A N 3.174 126.036 122.820 0.070 0.000 2.488 80 A HA 0.527 4.847 4.320 -0.000 0.000 0.249 80 A C 0.159 177.643 177.584 -0.166 0.000 1.083 80 A CA 0.172 52.176 52.037 -0.056 0.000 0.768 80 A CB -0.199 18.770 19.000 -0.053 0.000 1.017 80 A HN 0.868 nan 8.150 nan 0.000 0.496 81 N N 1.841 120.301 118.700 -0.399 0.000 2.664 81 N HA 0.465 5.205 4.740 -0.000 0.000 0.257 81 N C 0.576 175.838 175.510 -0.415 0.000 1.108 81 N CA 0.844 53.527 53.050 -0.612 0.000 0.822 81 N CB 0.407 38.261 38.487 -1.055 0.000 1.199 81 N HN 1.408 nan 8.380 nan 0.000 0.529 82 G N 2.157 110.806 108.800 -0.252 0.000 2.591 82 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.298 82 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.298 82 G C 0.755 175.487 174.900 -0.279 0.000 1.195 82 G CA 0.531 45.508 45.100 -0.206 0.000 0.989 82 G HN 0.556 nan 8.290 nan 0.000 0.551 83 S N 0.166 115.701 115.700 -0.275 0.000 2.562 83 S HA 0.412 4.882 4.470 -0.000 0.000 0.221 83 S C 1.252 175.514 174.600 -0.562 0.000 0.975 83 S CA 1.162 59.171 58.200 -0.320 0.000 0.918 83 S CB 0.169 63.256 63.200 -0.188 0.000 0.772 83 S HN 0.863 nan 8.310 nan 0.000 0.531 84 S N -0.099 115.249 115.700 -0.588 0.000 2.718 84 S HA 0.794 5.264 4.470 -0.000 0.000 0.292 84 S C -1.090 172.918 174.600 -0.986 0.000 1.125 84 S CA -0.622 57.194 58.200 -0.639 0.000 1.013 84 S CB 0.375 63.393 63.200 -0.303 0.000 1.192 84 S HN 0.171 nan 8.310 nan 0.000 0.535 85 F N -0.073 119.804 119.950 -0.123 0.000 2.588 85 F HA 0.560 5.087 4.527 -0.001 0.000 0.310 85 F C -0.657 175.076 175.800 -0.111 0.000 1.082 85 F CA -0.899 57.034 58.000 -0.111 0.000 0.929 85 F CB 1.681 40.644 39.000 -0.062 0.000 1.254 85 F HN 0.166 nan 8.300 nan 0.000 0.455 86 V N 1.335 121.307 119.914 0.096 0.000 2.398 86 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 86 V C -0.200 175.965 176.094 0.118 0.000 1.026 86 V CA -0.713 61.633 62.300 0.075 0.000 0.868 86 V CB 1.600 33.470 31.823 0.078 0.000 0.982 86 V HN 0.810 nan 8.190 nan 0.000 0.443 87 T N 4.603 119.210 114.554 0.087 0.000 2.851 87 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 87 T C 0.122 174.867 174.700 0.077 0.000 0.977 87 T CA -0.179 61.962 62.100 0.068 0.000 1.126 87 T CB 1.038 69.929 68.868 0.038 0.000 0.916 87 T HN 0.387 nan 8.240 nan 0.000 0.529 88 V N 5.768 125.732 119.914 0.083 0.000 2.439 88 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 88 V C 1.243 177.350 176.094 0.022 0.000 1.040 88 V CA 0.122 62.464 62.300 0.069 0.000 1.002 88 V CB 0.451 32.331 31.823 0.096 0.000 1.000 88 V HN 0.827 nan 8.190 nan 0.000 0.477 89 R N 2.952 123.456 120.500 0.007 0.000 2.373 89 R HA 0.476 4.816 4.340 -0.000 0.000 0.221 89 R C 0.800 177.088 176.300 -0.021 0.000 0.893 89 R CA 0.474 56.572 56.100 -0.003 0.000 1.049 89 R CB 1.136 31.440 30.300 0.007 0.000 1.119 89 R HN 0.862 nan 8.270 nan 0.000 0.535 90 G N -0.713 108.062 108.800 -0.043 0.000 2.321 90 G HA2 0.072 4.032 3.960 -0.000 0.000 0.296 90 G HA3 0.072 4.032 3.960 -0.000 0.000 0.296 90 G C -1.168 173.677 174.900 -0.092 0.000 1.287 90 G CA -0.414 44.652 45.100 -0.057 0.000 0.846 90 G HN -0.141 nan 8.290 nan 0.000 0.508 91 S N -0.358 115.294 115.700 -0.080 0.000 2.835 91 S HA 0.405 4.875 4.470 -0.000 0.000 0.248 91 S C 0.322 174.896 174.600 -0.042 0.000 1.070 91 S CA 0.200 58.344 58.200 -0.093 0.000 1.090 91 S CB -0.291 62.841 63.200 -0.114 0.000 0.978 91 S HN 0.765 nan 8.310 nan 0.000 0.510 92 T N 2.615 117.156 114.554 -0.023 0.000 2.817 92 T HA 0.085 4.435 4.350 -0.000 0.000 0.295 92 T C 0.006 174.716 174.700 0.018 0.000 0.958 92 T CA 0.294 62.393 62.100 -0.000 0.000 1.157 92 T CB 0.574 69.445 68.868 0.005 0.000 0.898 92 T HN 0.502 nan 8.240 nan 0.000 0.536 93 E N 2.103 122.321 120.200 0.030 0.000 2.290 93 E HA 0.420 4.769 4.350 -0.000 0.000 0.277 93 E C -0.039 176.600 176.600 0.064 0.000 1.035 93 E CA -0.722 55.713 56.400 0.059 0.000 0.873 93 E CB 0.487 30.223 29.700 0.059 0.000 1.029 93 E HN 0.728 nan 8.360 nan 0.000 0.419 94 A N 3.466 126.341 122.820 0.091 0.000 2.322 94 A HA 0.601 4.921 4.320 -0.000 0.000 0.269 94 A C -0.096 177.541 177.584 0.088 0.000 1.094 94 A CA -0.015 52.075 52.037 0.088 0.000 0.807 94 A CB 0.993 20.056 19.000 0.105 0.000 1.047 94 A HN 0.760 nan 8.150 nan 0.000 0.487 95 A N 0.956 123.816 122.820 0.067 0.000 2.271 95 A HA 0.553 4.873 4.320 -0.000 0.000 0.288 95 A C 0.285 177.906 177.584 0.061 0.000 1.094 95 A CA -0.444 51.625 52.037 0.054 0.000 0.828 95 A CB 0.054 19.077 19.000 0.038 0.000 1.091 95 A HN 1.155 nan 8.150 nan 0.000 0.493 96 V N 1.045 120.986 119.914 0.045 0.000 2.644 96 V HA 0.342 4.462 4.120 -0.000 0.000 0.305 96 V C 1.628 177.750 176.094 0.047 0.000 1.053 96 V CA 2.124 64.450 62.300 0.044 0.000 1.186 96 V CB 0.040 31.877 31.823 0.023 0.000 0.895 96 V HN 1.948 nan 8.190 nan 0.000 0.490 97 G N 3.339 112.173 108.800 0.058 0.000 2.232 97 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.226 97 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.226 97 G C 0.450 175.387 174.900 0.062 0.000 0.996 97 G CA 0.125 45.257 45.100 0.053 0.000 0.626 97 G HN 1.552 nan 8.290 nan 0.000 0.509 98 A N 0.620 123.484 122.820 0.074 0.000 2.445 98 A HA 0.797 5.116 4.320 -0.000 0.000 0.242 98 A C 0.980 178.618 177.584 0.091 0.000 1.075 98 A CA 1.107 53.191 52.037 0.078 0.000 0.777 98 A CB 0.411 19.463 19.000 0.086 0.000 1.013 98 A HN 2.108 nan 8.150 nan 0.000 0.493 99 A N 0.976 123.841 122.820 0.076 0.000 2.425 99 A HA 0.551 4.870 4.320 -0.000 0.000 0.249 99 A C -0.012 177.623 177.584 0.085 0.000 1.084 99 A CA -0.017 52.064 52.037 0.072 0.000 0.781 99 A CB 0.387 19.418 19.000 0.052 0.000 1.019 99 A HN 2.014 nan 8.150 nan 0.000 0.490 100 V N 1.905 121.868 119.914 0.081 0.000 3.120 100 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 100 V C -0.803 175.250 176.094 -0.068 0.000 1.238 100 V CA -0.533 61.812 62.300 0.075 0.000 1.008 100 V CB 1.842 33.798 31.823 0.222 0.000 1.064 100 V HN 1.200 nan 8.190 nan 0.000 0.434 101 c N 4.192 122.678 118.600 -0.190 0.000 2.719 101 c HA 0.958 5.528 4.570 -0.000 0.000 0.327 101 c C -0.282 173.372 174.090 -0.727 0.000 1.238 101 c CA -0.806 55.213 56.329 -0.516 0.000 1.727 101 c CB 1.804 43.919 42.510 -0.659 0.000 2.256 101 c HN 1.074 nan 8.230 nan 0.000 0.489 102 R N 0.307 120.205 120.500 -1.004 0.000 2.771 102 R HA 0.827 5.167 4.340 -0.000 0.000 0.274 102 R C -1.153 174.750 176.300 -0.661 0.000 0.987 102 R CA -0.263 55.218 56.100 -1.032 0.000 0.908 102 R CB 1.548 30.765 30.300 -1.805 0.000 1.213 102 R HN 0.563 nan 8.270 nan 0.000 0.468 103 S N 0.127 115.599 115.700 -0.380 0.000 2.594 103 S HA 0.839 5.309 4.470 -0.000 0.000 0.296 103 S C -0.975 173.551 174.600 -0.124 0.000 1.124 103 S CA -0.236 57.878 58.200 -0.143 0.000 1.011 103 S CB 1.535 64.751 63.200 0.026 0.000 1.016 103 S HN 0.951 nan 8.310 nan 0.000 0.485 104 G N 1.013 109.764 108.800 -0.082 0.000 2.677 104 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 104 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 104 G C 0.217 175.094 174.900 -0.039 0.000 1.435 104 G CA -0.114 44.953 45.100 -0.054 0.000 0.826 104 G HN 0.645 nan 8.290 nan 0.000 0.491 105 S N -0.883 114.797 115.700 -0.032 0.000 2.522 105 S HA -0.003 4.466 4.470 -0.000 0.000 0.227 105 S C 1.848 176.430 174.600 -0.029 0.000 0.986 105 S CA 2.131 60.312 58.200 -0.031 0.000 0.929 105 S CB -0.057 63.123 63.200 -0.035 0.000 0.769 105 S HN 0.539 nan 8.310 nan 0.000 0.529 106 T N 0.588 115.127 114.554 -0.026 0.000 2.988 106 T HA 0.039 4.389 4.350 -0.000 0.000 0.240 106 T C 1.839 176.526 174.700 -0.021 0.000 1.014 106 T CA 1.363 63.451 62.100 -0.021 0.000 1.155 106 T CB -0.242 68.618 68.868 -0.014 0.000 0.872 106 T HN 0.662 nan 8.240 nan 0.000 0.440 107 T N -0.883 113.655 114.554 -0.027 0.000 3.054 107 T HA 0.533 4.883 4.350 -0.000 0.000 0.255 107 T C 1.335 176.013 174.700 -0.037 0.000 1.035 107 T CA 0.557 62.639 62.100 -0.031 0.000 0.941 107 T CB 0.040 68.886 68.868 -0.036 0.000 1.026 107 T HN 0.560 nan 8.240 nan 0.000 0.533 108 G N 1.550 110.330 108.800 -0.034 0.000 2.528 108 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.262 108 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.262 108 G C -0.579 174.317 174.900 -0.007 0.000 1.200 108 G CA -0.067 45.024 45.100 -0.014 0.000 0.951 108 G HN 0.668 nan 8.290 nan 0.000 0.566 109 Y N 3.034 123.263 120.300 -0.118 0.000 2.367 109 Y HA 0.631 5.181 4.550 -0.001 0.000 0.342 109 Y C 0.230 176.049 175.900 -0.134 0.000 0.979 109 Y CA -0.330 57.687 58.100 -0.138 0.000 1.161 109 Y CB 0.889 39.275 38.460 -0.122 0.000 1.155 109 Y HN 0.517 nan 8.280 nan 0.000 0.503 110 Q N 4.962 124.482 119.800 -0.467 0.000 2.397 110 Q HA 0.514 4.854 4.340 -0.000 0.000 0.275 110 Q C -1.230 174.484 176.000 -0.477 0.000 1.090 110 Q CA -0.603 54.991 55.803 -0.348 0.000 0.809 110 Q CB 2.378 30.964 28.738 -0.254 0.000 1.362 110 Q HN 0.708 nan 8.270 nan 0.000 0.431 111 c N 0.093 118.525 118.600 -0.280 0.000 2.667 111 c HA 1.024 5.594 4.570 -0.000 0.000 0.323 111 c C 0.742 174.764 174.090 -0.113 0.000 1.214 111 c CA -0.169 56.022 56.329 -0.229 0.000 1.721 111 c CB 1.718 44.147 42.510 -0.135 0.000 2.275 111 c HN 1.040 nan 8.230 nan 0.000 0.491 112 G N 0.616 109.383 108.800 -0.056 0.000 2.604 112 G HA2 0.739 4.699 3.960 -0.000 0.000 0.242 112 G HA3 0.739 4.699 3.960 -0.000 0.000 0.242 112 G C -0.954 173.990 174.900 0.073 0.000 1.208 112 G CA 0.376 45.490 45.100 0.024 0.000 0.912 112 G HN 0.942 nan 8.290 nan 0.000 0.502 113 T N -1.671 112.953 114.554 0.116 0.000 2.906 113 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 113 T C -0.340 174.470 174.700 0.183 0.000 1.075 113 T CA -0.633 61.545 62.100 0.131 0.000 1.005 113 T CB 1.678 70.599 68.868 0.089 0.000 1.136 113 T HN 0.564 nan 8.240 nan 0.000 0.498 114 I N 2.899 123.580 120.570 0.184 0.000 2.471 114 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 114 I C 1.619 177.796 176.117 0.100 0.000 1.079 114 I CA -0.320 61.087 61.300 0.178 0.000 1.398 114 I CB 1.278 39.387 38.000 0.183 0.000 1.403 114 I HN 1.044 nan 8.210 nan 0.000 0.530 115 T N 1.723 116.320 114.554 0.072 0.000 2.969 115 T HA 0.557 4.907 4.350 -0.000 0.000 0.250 115 T C 0.354 175.060 174.700 0.009 0.000 1.021 115 T CA 0.049 62.174 62.100 0.042 0.000 1.003 115 T CB 0.603 69.499 68.868 0.046 0.000 1.040 115 T HN 0.681 nan 8.240 nan 0.000 0.492 116 A N 0.352 123.162 122.820 -0.018 0.000 2.597 116 A HA 0.704 5.023 4.320 -0.000 0.000 0.292 116 A C -1.623 175.906 177.584 -0.092 0.000 1.057 116 A CA -1.096 50.914 52.037 -0.045 0.000 0.674 116 A CB 1.359 20.332 19.000 -0.045 0.000 1.278 116 A HN 0.203 nan 8.150 nan 0.000 0.416 117 K N 0.263 120.610 120.400 -0.088 0.000 2.350 117 K HA 0.577 4.897 4.320 -0.000 0.000 0.241 117 K C -0.299 176.237 176.600 -0.107 0.000 0.994 117 K CA -0.922 55.292 56.287 -0.121 0.000 0.839 117 K CB 1.312 33.758 32.500 -0.090 0.000 1.244 117 K HN 0.792 nan 8.250 nan 0.000 0.443 118 N N 0.264 118.892 118.700 -0.121 0.000 2.740 118 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 118 N C -1.368 174.085 175.510 -0.095 0.000 1.062 118 N CA 0.308 53.301 53.050 -0.096 0.000 0.704 118 N CB -0.960 37.486 38.487 -0.068 0.000 0.968 118 N HN 0.291 nan 8.380 nan 0.000 0.547 119 V N 0.573 120.415 119.914 -0.120 0.000 2.546 119 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 119 V C 0.980 177.004 176.094 -0.115 0.000 1.050 119 V CA -0.213 62.020 62.300 -0.111 0.000 0.981 119 V CB 1.732 33.482 31.823 -0.122 0.000 0.990 119 V HN 0.274 nan 8.190 nan 0.000 0.474 120 T N 4.411 118.899 114.554 -0.110 0.000 2.767 120 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 120 T C 0.106 174.696 174.700 -0.183 0.000 0.963 120 T CA -0.179 61.842 62.100 -0.132 0.000 1.019 120 T CB 1.288 70.091 68.868 -0.110 0.000 0.923 120 T HN 0.918 nan 8.240 nan 0.000 0.468 121 A N 3.863 126.511 122.820 -0.287 0.000 2.305 121 A HA 0.575 4.895 4.320 -0.000 0.000 0.322 121 A C 0.139 177.401 177.584 -0.536 0.000 1.187 121 A CA -0.899 50.845 52.037 -0.490 0.000 0.825 121 A CB 0.412 18.895 19.000 -0.862 0.000 1.164 121 A HN 0.769 nan 8.150 nan 0.000 0.498 122 N N 2.505 120.977 118.700 -0.380 0.000 2.801 122 N HA 0.253 4.993 4.740 -0.000 0.000 0.235 122 N C -1.288 174.142 175.510 -0.133 0.000 1.069 122 N CA 0.123 53.036 53.050 -0.229 0.000 0.946 122 N CB 0.436 38.855 38.487 -0.114 0.000 1.212 122 N HN 0.561 nan 8.380 nan 0.000 0.509 123 Y N 0.636 120.940 120.300 0.007 0.000 2.295 123 Y HA 0.218 4.768 4.550 0.000 0.000 0.331 123 Y C 1.749 177.661 175.900 0.020 0.000 1.311 123 Y CA -1.050 57.071 58.100 0.035 0.000 1.430 123 Y CB 0.359 38.886 38.460 0.112 0.000 1.339 123 Y HN 0.426 nan 8.280 nan 0.000 0.552 124 A N 0.685 123.641 122.820 0.226 0.000 1.948 124 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 124 A C 1.705 179.348 177.584 0.099 0.000 1.177 124 A CA 2.131 54.241 52.037 0.121 0.000 0.636 124 A CB -0.565 18.490 19.000 0.092 0.000 0.815 124 A HN 0.842 nan 8.150 nan 0.000 0.449 125 E N -1.485 118.795 120.200 0.133 0.000 2.435 125 E HA 0.394 4.744 4.350 -0.000 0.000 0.195 125 E C 0.886 177.457 176.600 -0.047 0.000 1.029 125 E CA 0.715 57.148 56.400 0.055 0.000 0.865 125 E CB 0.212 29.978 29.700 0.111 0.000 0.833 125 E HN 0.749 nan 8.360 nan 0.000 0.510 126 G N -0.478 108.305 108.800 -0.029 0.000 2.369 126 G HA2 0.335 4.295 3.960 -0.000 0.000 0.307 126 G HA3 0.335 4.295 3.960 -0.000 0.000 0.307 126 G C -1.222 173.623 174.900 -0.092 0.000 1.327 126 G CA -0.692 44.360 45.100 -0.079 0.000 0.963 126 G HN 0.233 nan 8.290 nan 0.000 0.590 127 A N -0.935 121.820 122.820 -0.109 0.000 2.425 127 A HA 0.669 4.989 4.320 -0.000 0.000 0.249 127 A C 0.207 177.713 177.584 -0.131 0.000 1.084 127 A CA 0.001 51.958 52.037 -0.134 0.000 0.781 127 A CB 0.842 19.778 19.000 -0.107 0.000 1.019 127 A HN 1.732 nan 8.150 nan 0.000 0.490 128 V N 4.021 123.847 119.914 -0.146 0.000 2.487 128 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 128 V C 0.257 176.306 176.094 -0.075 0.000 1.028 128 V CA -0.519 61.752 62.300 -0.048 0.000 0.860 128 V CB 1.386 33.286 31.823 0.130 0.000 0.991 128 V HN 1.029 nan 8.190 nan 0.000 0.427 129 R N 2.281 122.755 120.500 -0.043 0.000 2.782 129 R HA 0.702 5.042 4.340 -0.000 0.000 0.258 129 R C 1.040 177.313 176.300 -0.045 0.000 1.055 129 R CA -0.187 55.880 56.100 -0.056 0.000 1.065 129 R CB 1.416 31.686 30.300 -0.051 0.000 1.172 129 R HN 1.008 nan 8.270 nan 0.000 0.510 130 G N 0.642 109.404 108.800 -0.064 0.000 2.148 130 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 130 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 130 G C 0.012 174.847 174.900 -0.109 0.000 0.981 130 G CA -0.060 44.998 45.100 -0.071 0.000 0.670 130 G HN 0.306 nan 8.290 nan 0.000 0.528 131 L N 0.802 121.945 121.223 -0.133 0.000 2.417 131 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 131 L C 0.927 177.585 176.870 -0.354 0.000 1.158 131 L CA -0.176 54.534 54.840 -0.218 0.000 0.819 131 L CB 0.836 42.798 42.059 -0.161 0.000 1.112 131 L HN 0.110 nan 8.230 nan 0.000 0.458 132 T N 1.809 115.958 114.554 -0.676 0.000 2.837 132 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 132 T C -0.328 173.891 174.700 -0.800 0.000 0.984 132 T CA -0.427 61.174 62.100 -0.832 0.000 1.049 132 T CB 1.434 69.544 68.868 -1.263 0.000 0.947 132 T HN 0.499 nan 8.240 nan 0.000 0.472 133 Q N 1.463 121.021 119.800 -0.404 0.000 2.293 133 Q HA 0.628 4.968 4.340 -0.000 0.000 0.261 133 Q C -0.410 175.564 176.000 -0.043 0.000 0.960 133 Q CA -0.713 54.969 55.803 -0.202 0.000 0.882 133 Q CB 1.143 29.820 28.738 -0.102 0.000 1.275 133 Q HN 0.869 nan 8.270 nan 0.000 0.445 134 G N 1.799 110.658 108.800 0.099 0.000 2.714 134 G HA2 0.300 4.260 3.960 -0.000 0.000 0.292 134 G HA3 0.300 4.260 3.960 -0.000 0.000 0.292 134 G C -0.438 174.634 174.900 0.286 0.000 1.308 134 G CA -0.794 44.490 45.100 0.308 0.000 0.964 134 G HN 0.802 nan 8.290 nan 0.000 0.484 135 N N -1.170 117.677 118.700 0.245 0.000 2.235 135 N HA 0.354 5.094 4.740 -0.000 0.000 0.231 135 N C 0.480 176.069 175.510 0.133 0.000 1.177 135 N CA 0.083 53.232 53.050 0.165 0.000 0.874 135 N CB 0.739 39.289 38.487 0.104 0.000 1.097 135 N HN 0.604 nan 8.380 nan 0.000 0.518 136 A N 0.609 123.521 122.820 0.154 0.000 2.462 136 A HA 0.411 4.731 4.320 -0.000 0.000 0.243 136 A C 0.970 178.574 177.584 0.034 0.000 1.076 136 A CA -0.486 51.554 52.037 0.004 0.000 0.773 136 A CB -0.264 18.610 19.000 -0.211 0.000 1.010 136 A HN 0.651 nan 8.150 nan 0.000 0.493 137 C N 1.564 120.856 119.300 -0.015 0.000 2.580 137 C HA 0.881 5.341 4.460 -0.000 0.000 0.371 137 C C -0.017 174.971 174.990 -0.003 0.000 1.308 137 C CA -0.464 58.562 59.018 0.014 0.000 2.428 137 C CB -0.301 27.441 27.740 0.003 0.000 2.529 137 C HN 1.122 nan 8.230 nan 0.000 0.657 138 M N 1.127 120.750 119.600 0.037 0.000 2.773 138 M HA 0.889 5.369 4.480 -0.000 0.000 0.270 138 M C -0.567 175.760 176.300 0.045 0.000 1.238 138 M CA -0.060 55.265 55.300 0.042 0.000 0.832 138 M CB 1.078 33.749 32.600 0.119 0.000 1.672 138 M HN 1.274 nan 8.290 nan 0.000 0.480 139 G N -0.276 108.547 108.800 0.039 0.000 2.708 139 G HA2 0.725 4.685 3.960 -0.000 0.000 0.289 139 G HA3 0.725 4.685 3.960 -0.000 0.000 0.289 139 G C -1.558 173.362 174.900 0.032 0.000 1.416 139 G CA -1.343 43.775 45.100 0.031 0.000 0.829 139 G HN 0.844 nan 8.290 nan 0.000 0.480 140 R N -0.354 120.158 120.500 0.021 0.000 2.502 140 R HA 0.370 4.710 4.340 -0.000 0.000 0.292 140 R C 1.316 177.619 176.300 0.005 0.000 0.998 140 R CA 1.535 57.642 56.100 0.012 0.000 1.056 140 R CB 0.474 30.773 30.300 -0.001 0.000 0.939 140 R HN 1.428 nan 8.270 nan 0.000 0.411 141 G N 2.401 111.205 108.800 0.007 0.000 2.259 141 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 141 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 141 G C 0.510 175.407 174.900 -0.006 0.000 1.001 141 G CA 0.051 45.141 45.100 -0.017 0.000 0.627 141 G HN 0.612 nan 8.290 nan 0.000 0.501 142 D N 1.395 121.809 120.400 0.023 0.000 2.348 142 D HA 0.163 4.803 4.640 -0.000 0.000 0.216 142 D C 1.436 177.787 176.300 0.085 0.000 0.970 142 D CA 0.860 54.883 54.000 0.038 0.000 0.889 142 D CB -0.037 40.789 40.800 0.044 0.000 0.912 142 D HN 0.385 nan 8.370 nan 0.000 0.524 143 S N -0.606 115.156 115.700 0.103 0.000 2.573 143 S HA 0.254 4.724 4.470 -0.000 0.000 0.297 143 S C 1.596 176.252 174.600 0.094 0.000 1.280 143 S CA 0.810 59.097 58.200 0.145 0.000 1.061 143 S CB 0.819 64.140 63.200 0.202 0.000 0.812 143 S HN 0.479 nan 8.310 nan 0.000 0.500 144 G N 2.310 111.190 108.800 0.133 0.000 2.225 144 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 144 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 144 G C 0.435 175.423 174.900 0.145 0.000 0.988 144 G CA -0.029 45.167 45.100 0.159 0.000 0.625 144 G HN 1.144 nan 8.290 nan 0.000 0.527 145 G N 0.319 109.189 108.800 0.117 0.000 2.606 145 G HA2 0.521 4.481 3.960 -0.000 0.000 0.252 145 G HA3 0.521 4.481 3.960 -0.000 0.000 0.252 145 G C 0.504 175.399 174.900 -0.008 0.000 1.206 145 G CA 0.752 45.860 45.100 0.013 0.000 0.861 145 G HN 1.074 nan 8.290 nan 0.000 0.561 146 S N -0.314 115.245 115.700 -0.236 0.000 2.549 146 S HA 0.145 4.615 4.470 -0.000 0.000 0.286 146 S C -1.037 173.523 174.600 -0.068 0.000 1.314 146 S CA 0.112 58.087 58.200 -0.375 0.000 1.062 146 S CB 0.529 63.387 63.200 -0.570 0.000 0.865 146 S HN 0.457 nan 8.310 nan 0.000 0.498 147 W N 2.464 123.726 121.300 -0.064 0.000 2.475 147 W HA 0.749 5.408 4.660 -0.001 0.000 0.317 147 W C -0.139 176.379 176.519 -0.002 0.000 1.046 147 W CA -0.565 56.672 57.345 -0.181 0.000 1.215 147 W CB 0.877 29.950 29.460 -0.645 0.000 1.335 147 W HN 0.520 nan 8.180 nan 0.000 0.471 148 I N 2.795 123.445 120.570 0.133 0.000 2.841 148 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 148 I C 0.136 176.307 176.117 0.091 0.000 1.304 148 I CA -0.638 60.760 61.300 0.164 0.000 1.019 148 I CB 1.940 40.099 38.000 0.265 0.000 1.282 148 I HN 0.385 nan 8.210 nan 0.000 0.432 149 T N 1.467 116.075 114.554 0.090 0.000 2.849 149 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 149 T C 1.245 176.003 174.700 0.096 0.000 1.004 149 T CA 0.057 62.204 62.100 0.079 0.000 1.021 149 T CB 1.375 70.284 68.868 0.070 0.000 1.013 149 T HN 0.719 nan 8.240 nan 0.000 0.527 150 S N 0.697 116.452 115.700 0.092 0.000 2.442 150 S HA -0.044 4.426 4.470 -0.000 0.000 0.236 150 S C 2.042 176.689 174.600 0.077 0.000 1.007 150 S CA 0.412 58.674 58.200 0.104 0.000 0.965 150 S CB -0.877 62.376 63.200 0.088 0.000 0.773 150 S HN 1.042 nan 8.310 nan 0.000 0.504 151 A N 0.783 123.641 122.820 0.063 0.000 2.238 151 A HA 0.560 4.879 4.320 -0.000 0.000 0.208 151 A C 1.676 179.289 177.584 0.047 0.000 1.177 151 A CA 0.443 52.509 52.037 0.048 0.000 0.804 151 A CB -1.142 17.881 19.000 0.039 0.000 0.823 151 A HN 1.505 nan 8.150 nan 0.000 0.482 152 G N -1.299 107.539 108.800 0.064 0.000 2.132 152 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.234 152 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.234 152 G C -0.165 174.758 174.900 0.038 0.000 0.989 152 G CA 0.035 45.173 45.100 0.064 0.000 0.676 152 G HN 0.436 nan 8.290 nan 0.000 0.522 153 Q N 0.375 120.194 119.800 0.033 0.000 2.349 153 Q HA 0.627 4.967 4.340 -0.000 0.000 0.254 153 Q C 0.566 176.557 176.000 -0.014 0.000 0.980 153 Q CA 0.387 56.190 55.803 -0.001 0.000 0.924 153 Q CB 1.311 30.055 28.738 0.011 0.000 1.209 153 Q HN 0.860 nan 8.270 nan 0.000 0.445 154 A N 3.234 125.980 122.820 -0.123 0.000 2.492 154 A HA 0.099 4.419 4.320 -0.000 0.000 0.254 154 A C 0.812 178.314 177.584 -0.137 0.000 1.091 154 A CA -0.021 51.857 52.037 -0.265 0.000 0.768 154 A CB 0.379 18.808 19.000 -0.952 0.000 1.028 154 A HN 0.597 nan 8.150 nan 0.000 0.498 155 Q N 1.427 121.230 119.800 0.005 0.000 2.390 155 Q HA 0.307 4.646 4.340 -0.000 0.000 0.216 155 Q C 0.945 177.002 176.000 0.095 0.000 0.916 155 Q CA 1.239 57.053 55.803 0.019 0.000 0.911 155 Q CB 0.686 29.356 28.738 -0.113 0.000 1.035 155 Q HN 1.136 nan 8.270 nan 0.000 0.541 156 G N -0.103 108.785 108.800 0.146 0.000 2.323 156 G HA2 0.363 4.323 3.960 -0.000 0.000 0.291 156 G HA3 0.363 4.323 3.960 -0.000 0.000 0.291 156 G C -1.671 173.467 174.900 0.396 0.000 1.278 156 G CA -0.180 45.107 45.100 0.312 0.000 0.860 156 G HN 0.169 nan 8.290 nan 0.000 0.504 157 V N -2.769 117.366 119.914 0.368 0.000 2.735 157 V HA 0.834 4.953 4.120 -0.000 0.000 0.310 157 V C 0.233 176.531 176.094 0.341 0.000 1.061 157 V CA -0.931 61.580 62.300 0.352 0.000 0.913 157 V CB 1.628 33.633 31.823 0.303 0.000 1.005 157 V HN 1.202 nan 8.190 nan 0.000 0.428 158 M N 3.850 123.711 119.600 0.436 0.000 2.327 158 M HA 0.246 4.726 4.480 -0.000 0.000 0.353 158 M C 1.093 177.596 176.300 0.339 0.000 1.539 158 M CA 1.283 56.868 55.300 0.476 0.000 1.039 158 M CB 0.939 33.841 32.600 0.503 0.000 1.967 158 M HN 1.086 nan 8.290 nan 0.000 0.459 159 S N 2.800 118.688 115.700 0.313 0.000 2.517 159 S HA 0.645 5.114 4.470 -0.000 0.000 0.228 159 S C 0.534 175.293 174.600 0.265 0.000 1.060 159 S CA 0.484 58.884 58.200 0.335 0.000 0.937 159 S CB 0.025 63.428 63.200 0.338 0.000 0.840 159 S HN 0.996 nan 8.310 nan 0.000 0.546 160 G N -1.513 107.452 108.800 0.275 0.000 2.341 160 G HA2 0.528 4.488 3.960 -0.000 0.000 0.299 160 G HA3 0.528 4.488 3.960 -0.000 0.000 0.299 160 G C -0.390 174.656 174.900 0.242 0.000 1.274 160 G CA 0.029 45.260 45.100 0.219 0.000 0.853 160 G HN 1.156 nan 8.290 nan 0.000 0.493 161 G N -1.008 107.922 108.800 0.216 0.000 2.317 161 G HA2 0.494 4.453 3.960 -0.000 0.000 0.293 161 G HA3 0.494 4.453 3.960 -0.000 0.000 0.293 161 G C -1.071 173.906 174.900 0.127 0.000 1.287 161 G CA 0.140 45.339 45.100 0.166 0.000 0.850 161 G HN 1.528 nan 8.290 nan 0.000 0.515 162 N N 0.501 119.259 118.700 0.097 0.000 3.245 162 N HA 0.249 4.988 4.740 -0.000 0.000 0.296 162 N C 0.663 176.211 175.510 0.063 0.000 1.254 162 N CA 0.257 53.350 53.050 0.072 0.000 1.190 162 N CB 0.265 38.785 38.487 0.055 0.000 1.460 162 N HN 1.112 nan 8.380 nan 0.000 0.538 163 V N -1.504 118.448 119.914 0.064 0.000 2.843 163 V HA 0.154 4.274 4.120 -0.000 0.000 0.305 163 V C 0.419 176.536 176.094 0.037 0.000 1.065 163 V CA -0.413 61.916 62.300 0.049 0.000 1.116 163 V CB 0.597 32.446 31.823 0.043 0.000 0.968 163 V HN 0.332 nan 8.190 nan 0.000 0.487 164 Q N 2.815 122.633 119.800 0.029 0.000 2.239 164 Q HA 0.357 4.697 4.340 -0.000 0.000 0.193 164 Q C 1.780 177.791 176.000 0.018 0.000 1.004 164 Q CA 0.185 56.002 55.803 0.023 0.000 1.040 164 Q CB 0.818 29.568 28.738 0.020 0.000 1.149 164 Q HN 1.032 nan 8.270 nan 0.000 0.535 165 S N 0.440 116.149 115.700 0.014 0.000 2.442 165 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 165 S C 1.044 175.649 174.600 0.009 0.000 1.007 165 S CA 1.488 59.694 58.200 0.011 0.000 0.965 165 S CB -0.340 62.865 63.200 0.009 0.000 0.773 165 S HN 0.672 nan 8.310 nan 0.000 0.504 166 N N 1.451 120.157 118.700 0.009 0.000 2.461 166 N HA 0.179 4.919 4.740 -0.000 0.000 0.188 166 N C 1.216 176.730 175.510 0.007 0.000 1.134 166 N CA 0.745 53.799 53.050 0.007 0.000 0.878 166 N CB -0.562 37.929 38.487 0.006 0.000 0.972 166 N HN 0.649 nan 8.380 nan 0.000 0.456 167 G N -0.012 108.794 108.800 0.010 0.000 2.176 167 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 167 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 167 G C -0.215 174.695 174.900 0.016 0.000 0.979 167 G CA 0.391 45.498 45.100 0.011 0.000 0.641 167 G HN 0.872 nan 8.290 nan 0.000 0.530 168 N N -1.288 117.423 118.700 0.019 0.000 2.902 168 N HA 0.583 5.323 4.740 -0.000 0.000 0.268 168 N C -0.116 175.412 175.510 0.030 0.000 1.450 168 N CA -0.427 52.638 53.050 0.025 0.000 0.819 168 N CB 0.336 38.832 38.487 0.016 0.000 1.540 168 N HN 0.157 nan 8.380 nan 0.000 0.545 169 N N -1.349 117.373 118.700 0.037 0.000 2.338 169 N HA 0.159 4.899 4.740 -0.000 0.000 0.251 169 N C -0.322 175.206 175.510 0.030 0.000 1.199 169 N CA -0.535 52.538 53.050 0.038 0.000 0.879 169 N CB -0.722 37.797 38.487 0.054 0.000 1.159 169 N HN 0.592 nan 8.380 nan 0.000 0.514 170 C N -1.078 118.234 119.300 0.019 0.000 2.446 170 C HA 0.224 4.684 4.460 -0.000 0.000 0.279 170 C C 2.355 177.351 174.990 0.011 0.000 1.366 170 C CA 0.729 59.754 59.018 0.011 0.000 1.763 170 C CB -1.215 26.526 27.740 0.003 0.000 1.929 170 C HN 0.653 nan 8.230 nan 0.000 0.509 171 G N 0.596 109.404 108.800 0.012 0.000 2.920 171 G HA2 0.291 4.251 3.960 -0.000 0.000 0.208 171 G HA3 0.291 4.251 3.960 -0.000 0.000 0.208 171 G C 0.499 175.407 174.900 0.013 0.000 1.159 171 G CA 0.126 45.232 45.100 0.011 0.000 0.784 171 G HN 0.695 nan 8.290 nan 0.000 0.535 172 I N -3.022 117.559 120.570 0.017 0.000 2.797 172 I HA 0.633 4.803 4.170 -0.000 0.000 0.307 172 I C -2.802 173.327 176.117 0.020 0.000 1.033 172 I CA -3.218 58.093 61.300 0.019 0.000 1.071 172 I CB 2.118 40.131 38.000 0.022 0.000 1.255 172 I HN -0.293 nan 8.210 nan 0.000 0.445 173 P HA 0.107 nan 4.420 nan 0.000 0.269 173 P C 0.457 177.773 177.300 0.026 0.000 1.215 173 P CA -0.065 63.047 63.100 0.020 0.000 0.780 173 P CB 0.880 32.591 31.700 0.018 0.000 0.898 174 A N 2.241 125.077 122.820 0.027 0.000 1.948 174 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 174 A C 2.111 179.719 177.584 0.039 0.000 1.177 174 A CA 2.409 54.468 52.037 0.036 0.000 0.636 174 A CB -1.832 17.188 19.000 0.034 0.000 0.815 174 A HN 0.635 nan 8.150 nan 0.000 0.449 175 S N -0.719 115.000 115.700 0.031 0.000 2.442 175 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 175 S C 1.545 176.162 174.600 0.029 0.000 1.007 175 S CA 1.416 59.633 58.200 0.029 0.000 0.965 175 S CB -0.359 62.855 63.200 0.022 0.000 0.773 175 S HN 0.739 nan 8.310 nan 0.000 0.504 176 Q N 0.069 119.887 119.800 0.030 0.000 2.282 176 Q HA 0.267 4.607 4.340 -0.000 0.000 0.206 176 Q C 0.012 176.034 176.000 0.037 0.000 0.878 176 Q CA -0.157 55.663 55.803 0.029 0.000 0.944 176 Q CB 0.439 29.192 28.738 0.024 0.000 1.100 176 Q HN 0.483 nan 8.270 nan 0.000 0.509 177 R N 0.691 121.220 120.500 0.048 0.000 2.357 177 R HA 0.332 4.672 4.340 -0.000 0.000 0.296 177 R C -0.418 175.926 176.300 0.073 0.000 1.052 177 R CA -0.077 56.061 56.100 0.064 0.000 0.988 177 R CB 1.403 31.750 30.300 0.077 0.000 1.025 177 R HN -0.145 nan 8.270 nan 0.000 0.469 178 S N 1.459 117.206 115.700 0.077 0.000 2.667 178 S HA 0.296 4.766 4.470 -0.000 0.000 0.304 178 S C -1.044 173.625 174.600 0.115 0.000 1.135 178 S CA -0.560 57.686 58.200 0.076 0.000 1.125 178 S CB 0.750 63.976 63.200 0.043 0.000 0.996 178 S HN 0.517 nan 8.310 nan 0.000 0.474 179 S N 5.456 121.257 115.700 0.167 0.000 2.530 179 S HA 0.545 5.015 4.470 -0.000 0.000 0.322 179 S C -0.668 174.025 174.600 0.155 0.000 1.085 179 S CA -0.633 57.726 58.200 0.265 0.000 1.096 179 S CB 0.697 64.175 63.200 0.463 0.000 0.988 179 S HN 0.709 nan 8.310 nan 0.000 0.466 180 L N 4.667 125.948 121.223 0.097 0.000 2.307 180 L HA 0.697 5.037 4.340 -0.000 0.000 0.284 180 L C -0.646 176.157 176.870 -0.112 0.000 1.023 180 L CA -0.885 53.903 54.840 -0.086 0.000 0.810 180 L CB 0.900 42.954 42.059 -0.008 0.000 1.231 180 L HN 0.668 nan 8.230 nan 0.000 0.423 181 F N -0.167 119.514 119.950 -0.449 0.000 2.561 181 F HA 0.689 5.216 4.527 -0.001 0.000 0.321 181 F C -0.247 175.442 175.800 -0.186 0.000 1.065 181 F CA -1.295 56.440 58.000 -0.441 0.000 0.934 181 F CB 1.289 39.640 39.000 -1.081 0.000 1.215 181 F HN 0.358 nan 8.300 nan 0.000 0.471 182 E N 2.319 122.621 120.200 0.169 0.000 2.229 182 E HA 0.283 4.633 4.350 -0.000 0.000 0.283 182 E C -0.535 176.222 176.600 0.261 0.000 1.030 182 E CA -0.338 56.155 56.400 0.155 0.000 0.836 182 E CB 0.655 30.482 29.700 0.212 0.000 1.068 182 E HN 0.646 nan 8.360 nan 0.000 0.401 183 R N 3.571 124.162 120.500 0.151 0.000 2.585 183 R HA -0.017 4.322 4.340 -0.000 0.000 0.275 183 R C 0.948 177.361 176.300 0.189 0.000 1.018 183 R CA -0.234 55.986 56.100 0.201 0.000 1.072 183 R CB 0.343 30.695 30.300 0.087 0.000 0.953 183 R HN 0.632 nan 8.270 nan 0.000 0.419 184 L N 3.481 124.815 121.223 0.187 0.000 2.109 184 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 184 L C 1.908 178.818 176.870 0.068 0.000 1.086 184 L CA 1.750 56.669 54.840 0.132 0.000 0.760 184 L CB -0.315 41.778 42.059 0.056 0.000 0.910 184 L HN 0.615 nan 8.230 nan 0.000 0.437 185 Q N 0.045 119.871 119.800 0.043 0.000 2.077 185 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 185 Q C -0.517 175.483 176.000 -0.000 0.000 0.989 185 Q CA 2.394 58.203 55.803 0.010 0.000 0.853 185 Q CB -1.207 27.535 28.738 0.006 0.000 0.907 185 Q HN 0.482 nan 8.270 nan 0.000 0.418 186 P HA -0.125 nan 4.420 nan 0.000 0.223 186 P C 1.009 178.282 177.300 -0.044 0.000 1.151 186 P CA 1.180 64.268 63.100 -0.020 0.000 0.787 186 P CB -0.082 31.614 31.700 -0.007 0.000 0.788 187 I N -0.747 119.833 120.570 0.016 0.000 2.202 187 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 187 I C 2.587 178.710 176.117 0.011 0.000 1.091 187 I CA 1.099 62.428 61.300 0.049 0.000 1.368 187 I CB -0.740 37.370 38.000 0.185 0.000 1.058 187 I HN -0.152 nan 8.210 nan 0.000 0.410 188 L N 0.666 121.891 121.223 0.004 0.000 2.012 188 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 188 L C 2.869 179.697 176.870 -0.071 0.000 1.073 188 L CA 1.946 56.766 54.840 -0.034 0.000 0.748 188 L CB -0.777 41.259 42.059 -0.038 0.000 0.891 188 L HN 0.378 nan 8.230 nan 0.000 0.431 189 S N -0.937 114.717 115.700 -0.076 0.000 2.387 189 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 189 S C 1.928 176.450 174.600 -0.129 0.000 1.026 189 S CA 1.037 59.186 58.200 -0.085 0.000 0.972 189 S CB -0.404 62.757 63.200 -0.066 0.000 0.814 189 S HN 0.451 nan 8.310 nan 0.000 0.477 190 Q N -0.035 119.634 119.800 -0.219 0.000 2.096 190 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 190 Q C 0.816 176.592 176.000 -0.374 0.000 0.982 190 Q CA 1.585 57.161 55.803 -0.377 0.000 0.850 190 Q CB -0.169 28.183 28.738 -0.643 0.000 0.901 190 Q HN 0.757 nan 8.270 nan 0.000 0.422 191 Y N -1.226 119.034 120.300 -0.066 0.000 2.507 191 Y HA 0.360 4.911 4.550 0.001 0.000 0.254 191 Y C 1.033 176.791 175.900 -0.238 0.000 1.171 191 Y CA -0.025 57.988 58.100 -0.145 0.000 1.238 191 Y CB 0.773 39.052 38.460 -0.300 0.000 1.148 191 Y HN 0.217 nan 8.280 nan 0.000 0.525 192 G N 1.284 110.041 108.800 -0.071 0.000 2.273 192 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 192 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 192 G C -0.204 174.602 174.900 -0.156 0.000 1.047 192 G CA 0.111 45.155 45.100 -0.094 0.000 0.869 192 G HN 0.302 nan 8.290 nan 0.000 0.502 193 L N 0.070 121.184 121.223 -0.182 0.000 2.343 193 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 193 L C 0.526 177.319 176.870 -0.127 0.000 1.056 193 L CA -0.687 54.020 54.840 -0.221 0.000 0.804 193 L CB 1.890 43.790 42.059 -0.265 0.000 1.203 193 L HN 0.130 nan 8.230 nan 0.000 0.440 194 S N 2.308 117.942 115.700 -0.110 0.000 2.473 194 S HA 0.460 4.930 4.470 -0.000 0.000 0.307 194 S C -0.540 174.028 174.600 -0.053 0.000 1.094 194 S CA -0.568 57.589 58.200 -0.072 0.000 1.070 194 S CB 1.719 64.884 63.200 -0.058 0.000 1.019 194 S HN 0.309 nan 8.310 nan 0.000 0.480 195 L N 4.175 125.367 121.223 -0.051 0.000 2.455 195 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 195 L C -0.502 176.356 176.870 -0.020 0.000 1.174 195 L CA 0.271 55.086 54.840 -0.041 0.000 0.869 195 L CB 0.521 42.524 42.059 -0.093 0.000 1.130 195 L HN 0.448 nan 8.230 nan 0.000 0.474 196 V N 4.851 124.772 119.914 0.012 0.000 2.439 196 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 196 V C 0.580 176.681 176.094 0.012 0.000 1.040 196 V CA 0.000 62.309 62.300 0.015 0.000 1.002 196 V CB 0.438 32.281 31.823 0.033 0.000 1.000 196 V HN 0.982 nan 8.190 nan 0.000 0.477 197 T N 2.257 116.810 114.554 -0.002 0.000 2.930 197 T HA 0.912 5.261 4.350 -0.000 0.000 0.290 197 T C -0.044 174.654 174.700 -0.004 0.000 1.052 197 T CA -0.251 61.846 62.100 -0.004 0.000 1.017 197 T CB 2.259 71.118 68.868 -0.016 0.000 1.137 197 T HN 0.871 nan 8.240 nan 0.000 0.511 198 G N 0.000 108.799 108.800 -0.002 0.000 5.446 198 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 198 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925