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 3ieb_1_D DATA FIRST_RESID 3 DATA SEQUENCE KPXIQIALDQ TNLTDAVAVA SNVASYVDVI EVGTILAFAE GXKAVSTLRH DATA SEQUENCE NHPNHILVCD XKTTDGGAIL SRXAFEAGAD WITVSAAAHI ATIAACKKVA DATA SEQUENCE DELNGEIQIE IYGNWTXQDA KAWVDLGITQ AIYHRSRDAE LAGIGWTTDD DATA SEQUENCE LDKXRQLSAL GIELSITGGI VPEDIYLFEG IKTKTFIAGR ALAGAEGQQT DATA SEQUENCE AAALREQIDR FWP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.520 176.600 -0.133 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 3 K CB 0.000 32.545 32.500 0.075 0.000 1.064 7 Q N 5.627 125.464 119.800 0.061 0.000 2.340 7 Q HA 0.727 5.067 4.340 -0.000 0.000 0.268 7 Q C -1.723 174.297 176.000 0.033 0.000 1.031 7 Q CA -0.620 55.203 55.803 0.034 0.000 0.804 7 Q CB 3.271 32.035 28.738 0.044 0.000 1.286 7 Q HN 0.713 nan 8.270 nan 0.000 0.448 8 I N 2.635 123.205 120.570 -0.000 0.000 2.377 8 I HA 0.628 4.798 4.170 -0.000 0.000 0.293 8 I C -0.928 175.186 176.117 -0.006 0.000 0.987 8 I CA -0.605 60.694 61.300 -0.002 0.000 1.185 8 I CB 1.364 39.342 38.000 -0.036 0.000 1.341 8 I HN 0.810 nan 8.210 nan 0.000 0.455 9 A N 8.417 131.247 122.820 0.016 0.000 2.269 9 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 9 A C -0.696 176.893 177.584 0.008 0.000 1.266 9 A CA -0.532 51.516 52.037 0.018 0.000 0.894 9 A CB 0.209 19.235 19.000 0.044 0.000 1.147 9 A HN 0.735 nan 8.150 nan 0.000 0.537 10 L N 3.001 124.220 121.223 -0.007 0.000 2.261 10 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 10 L C -0.256 176.615 176.870 0.003 0.000 1.059 10 L CA -0.278 54.557 54.840 -0.009 0.000 0.816 10 L CB 0.920 42.965 42.059 -0.024 0.000 1.191 10 L HN 0.658 nan 8.230 nan 0.000 0.431 11 D N 1.939 122.346 120.400 0.013 0.000 2.538 11 D HA 0.094 4.734 4.640 -0.000 0.000 0.231 11 D C 0.252 176.564 176.300 0.019 0.000 1.229 11 D CA -0.205 53.806 54.000 0.019 0.000 0.828 11 D CB 0.646 41.464 40.800 0.030 0.000 1.035 11 D HN 0.485 nan 8.370 nan 0.000 0.495 12 Q N 0.274 120.082 119.800 0.013 0.000 2.432 12 Q HA 0.083 4.423 4.340 -0.000 0.000 0.264 12 Q C 1.490 177.499 176.000 0.015 0.000 1.035 12 Q CA 0.447 56.257 55.803 0.013 0.000 0.908 12 Q CB 0.574 29.317 28.738 0.008 0.000 1.280 12 Q HN 0.079 nan 8.270 nan 0.000 0.455 13 T N -2.172 112.392 114.554 0.016 0.000 3.144 13 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 13 T C 0.051 174.761 174.700 0.017 0.000 1.089 13 T CA -0.235 61.877 62.100 0.020 0.000 0.989 13 T CB -0.478 68.401 68.868 0.018 0.000 0.992 13 T HN 0.657 nan 8.240 nan 0.000 0.540 14 N N -0.099 118.608 118.700 0.012 0.000 2.484 14 N HA 0.199 4.939 4.740 -0.000 0.000 0.269 14 N C 0.056 175.569 175.510 0.006 0.000 1.237 14 N CA -0.797 52.258 53.050 0.009 0.000 0.838 14 N CB 1.833 40.324 38.487 0.007 0.000 1.593 14 N HN -0.044 nan 8.380 nan 0.000 0.485 15 L N 1.704 122.929 121.223 0.003 0.000 2.141 15 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 15 L C 2.043 178.915 176.870 0.002 0.000 1.094 15 L CA 2.037 56.878 54.840 0.001 0.000 0.763 15 L CB -0.848 41.210 42.059 -0.002 0.000 0.908 15 L HN 0.790 nan 8.230 nan 0.000 0.437 16 T N -0.347 114.209 114.554 0.002 0.000 2.652 16 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 16 T C 1.439 176.142 174.700 0.005 0.000 1.039 16 T CA 1.707 63.809 62.100 0.003 0.000 1.153 16 T CB -0.300 68.569 68.868 0.003 0.000 0.863 16 T HN 0.378 nan 8.240 nan 0.000 0.428 17 D N 1.237 121.640 120.400 0.005 0.000 2.117 17 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 17 D C 2.349 178.652 176.300 0.004 0.000 0.987 17 D CA 1.211 55.215 54.000 0.006 0.000 0.829 17 D CB -0.561 40.244 40.800 0.007 0.000 0.961 17 D HN 0.399 nan 8.370 nan 0.000 0.460 18 A N 0.901 123.723 122.820 0.002 0.000 1.877 18 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 18 A C 2.503 180.087 177.584 0.000 0.000 1.186 18 A CA 2.304 54.340 52.037 -0.002 0.000 0.620 18 A CB -0.977 18.020 19.000 -0.004 0.000 0.822 18 A HN 0.229 nan 8.150 nan 0.000 0.443 19 V N -2.270 117.650 119.914 0.010 0.000 2.407 19 V HA -0.072 4.048 4.120 -0.000 0.000 0.248 19 V C 2.519 178.630 176.094 0.028 0.000 1.055 19 V CA 1.878 64.194 62.300 0.027 0.000 1.049 19 V CB -1.558 30.279 31.823 0.022 0.000 0.662 19 V HN 0.527 nan 8.190 nan 0.000 0.455 20 A N 0.468 123.297 122.820 0.014 0.000 1.902 20 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 20 A C 2.396 179.982 177.584 0.003 0.000 1.181 20 A CA 2.195 54.239 52.037 0.012 0.000 0.623 20 A CB -0.898 18.108 19.000 0.010 0.000 0.818 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 V N -0.061 119.849 119.914 -0.007 0.000 2.295 21 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 21 V C 3.083 179.133 176.094 -0.072 0.000 1.049 21 V CA 1.924 64.209 62.300 -0.025 0.000 1.024 21 V CB -1.318 30.493 31.823 -0.020 0.000 0.648 21 V HN 0.622 nan 8.190 nan 0.000 0.447 22 A N -0.373 122.399 122.820 -0.080 0.000 1.892 22 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 22 A C 2.585 180.034 177.584 -0.226 0.000 1.188 22 A CA 2.583 54.506 52.037 -0.190 0.000 0.631 22 A CB -0.983 17.946 19.000 -0.119 0.000 0.822 22 A HN 0.521 nan 8.150 nan 0.000 0.447 23 S N -0.331 115.365 115.700 -0.007 0.000 2.382 23 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 23 S C 1.886 176.467 174.600 -0.031 0.000 1.027 23 S CA 1.667 59.901 58.200 0.058 0.000 0.991 23 S CB -0.716 62.525 63.200 0.070 0.000 0.823 23 S HN 0.719 nan 8.310 nan 0.000 0.469 24 N N 0.121 118.793 118.700 -0.046 0.000 2.270 24 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 24 N C 1.612 177.057 175.510 -0.109 0.000 1.016 24 N CA 1.514 54.549 53.050 -0.025 0.000 0.870 24 N CB 0.070 38.565 38.487 0.012 0.000 0.979 24 N HN 0.538 nan 8.380 nan 0.000 0.431 25 V N -2.794 116.950 119.914 -0.282 0.000 3.644 25 V HA 0.384 4.504 4.120 -0.000 0.000 0.267 25 V C 1.993 177.639 176.094 -0.747 0.000 1.277 25 V CA 0.543 62.431 62.300 -0.688 0.000 1.096 25 V CB 0.005 31.515 31.823 -0.522 0.000 0.828 25 V HN 0.042 nan 8.190 nan 0.000 0.446 26 A N 2.249 124.774 122.820 -0.492 0.000 1.948 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 26 A C 2.490 179.995 177.584 -0.132 0.000 1.177 26 A CA 2.553 54.292 52.037 -0.496 0.000 0.636 26 A CB -0.963 17.663 19.000 -0.623 0.000 0.815 26 A HN 1.060 nan 8.150 nan 0.000 0.449 27 S N -1.317 114.314 115.700 -0.115 0.000 2.515 27 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 27 S C 1.195 175.854 174.600 0.100 0.000 0.987 27 S CA 0.977 59.203 58.200 0.043 0.000 0.936 27 S CB -0.556 62.699 63.200 0.091 0.000 0.766 27 S HN 1.024 nan 8.310 nan 0.000 0.528 28 Y N -1.215 119.113 120.300 0.046 0.000 2.626 28 Y HA 0.729 5.279 4.550 -0.000 0.000 0.248 28 Y C -0.271 175.650 175.900 0.035 0.000 1.147 28 Y CA -1.122 56.998 58.100 0.033 0.000 1.219 28 Y CB 0.043 38.515 38.460 0.020 0.000 1.279 28 Y HN 0.061 nan 8.280 nan 0.000 0.541 29 V N 2.121 121.977 119.914 -0.096 0.000 2.581 29 V HA 0.237 4.357 4.120 -0.000 0.000 0.303 29 V C -0.009 176.112 176.094 0.045 0.000 1.041 29 V CA -0.510 61.774 62.300 -0.028 0.000 0.907 29 V CB 2.016 33.748 31.823 -0.151 0.000 0.994 29 V HN 0.243 nan 8.190 nan 0.000 0.442 30 D N 1.926 122.332 120.400 0.011 0.000 2.240 30 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 30 D C 0.211 176.481 176.300 -0.050 0.000 0.963 30 D CA 1.128 55.090 54.000 -0.064 0.000 0.863 30 D CB 0.903 41.668 40.800 -0.058 0.000 0.973 30 D HN 0.308 nan 8.370 nan 0.000 0.501 31 V N 1.825 121.724 119.914 -0.025 0.000 2.531 31 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 31 V C -0.196 175.859 176.094 -0.066 0.000 1.034 31 V CA -0.705 61.538 62.300 -0.095 0.000 0.865 31 V CB 2.565 34.302 31.823 -0.143 0.000 0.995 31 V HN -0.092 nan 8.190 nan 0.000 0.424 32 I N 3.849 124.362 120.570 -0.096 0.000 2.339 32 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 32 I C -0.032 176.030 176.117 -0.093 0.000 0.994 32 I CA -0.252 60.976 61.300 -0.120 0.000 1.191 32 I CB 1.681 39.562 38.000 -0.198 0.000 1.343 32 I HN 0.706 nan 8.210 nan 0.000 0.458 33 E N 6.149 126.312 120.200 -0.061 0.000 2.171 33 E HA 0.400 4.750 4.350 -0.000 0.000 0.271 33 E C -1.377 175.202 176.600 -0.035 0.000 0.916 33 E CA -0.739 55.640 56.400 -0.035 0.000 0.774 33 E CB 1.919 31.619 29.700 -0.000 0.000 1.128 33 E HN 0.350 nan 8.360 nan 0.000 0.403 34 V N 4.754 124.644 119.914 -0.040 0.000 2.387 34 V HA 0.259 4.379 4.120 -0.000 0.000 0.260 34 V C 0.973 177.041 176.094 -0.043 0.000 1.054 34 V CA 0.037 62.310 62.300 -0.044 0.000 0.967 34 V CB 0.492 32.280 31.823 -0.058 0.000 1.036 34 V HN 0.765 nan 8.190 nan 0.000 0.481 35 G N 3.656 112.441 108.800 -0.026 0.000 2.636 35 G HA2 0.231 4.191 3.960 -0.000 0.000 0.246 35 G HA3 0.231 4.191 3.960 -0.000 0.000 0.246 35 G C 1.049 175.924 174.900 -0.041 0.000 1.216 35 G CA 0.135 45.226 45.100 -0.014 0.000 0.854 35 G HN 0.655 nan 8.290 nan 0.000 0.572 36 T N 1.462 115.993 114.554 -0.038 0.000 2.788 36 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 36 T C 2.448 177.159 174.700 0.017 0.000 1.044 36 T CA 1.210 63.264 62.100 -0.076 0.000 1.139 36 T CB -0.196 68.663 68.868 -0.016 0.000 0.867 36 T HN 0.401 nan 8.240 nan 0.000 0.454 37 I N 0.606 121.212 120.570 0.060 0.000 2.118 37 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 37 I C 2.324 178.480 176.117 0.066 0.000 1.070 37 I CA 1.112 62.465 61.300 0.088 0.000 1.327 37 I CB -0.361 37.672 38.000 0.055 0.000 1.034 37 I HN 0.173 nan 8.210 nan 0.000 0.405 38 L N 0.902 122.137 121.223 0.020 0.000 2.093 38 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 38 L C 2.494 179.353 176.870 -0.019 0.000 1.085 38 L CA 1.992 56.834 54.840 0.004 0.000 0.755 38 L CB -0.828 41.225 42.059 -0.010 0.000 0.904 38 L HN 0.184 nan 8.230 nan 0.000 0.435 39 A N -0.916 121.858 122.820 -0.078 0.000 1.902 39 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 39 A C 2.073 179.564 177.584 -0.154 0.000 1.181 39 A CA 1.971 53.908 52.037 -0.168 0.000 0.623 39 A CB -1.004 17.820 19.000 -0.293 0.000 0.818 39 A HN 0.446 nan 8.150 nan 0.000 0.443 40 F N -0.077 119.855 119.950 -0.030 0.000 2.259 40 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 40 F C 2.720 178.506 175.800 -0.023 0.000 1.088 40 F CA 0.290 58.273 58.000 -0.029 0.000 1.358 40 F CB -0.679 38.302 39.000 -0.032 0.000 1.040 40 F HN 0.259 nan 8.300 nan 0.000 0.505 41 A N -0.379 122.531 122.820 0.150 0.000 1.877 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 41 A C 2.035 179.651 177.584 0.054 0.000 1.186 41 A CA 1.884 53.970 52.037 0.082 0.000 0.620 41 A CB -0.325 18.705 19.000 0.050 0.000 0.822 41 A HN 0.275 nan 8.150 nan 0.000 0.443 42 E N -1.722 118.498 120.200 0.033 0.000 2.514 42 E HA 0.323 4.673 4.350 -0.000 0.000 0.215 42 E C 1.021 177.622 176.600 0.001 0.000 0.946 42 E CA 0.630 57.037 56.400 0.011 0.000 1.038 42 E CB 0.331 30.031 29.700 -0.001 0.000 1.069 42 E HN 0.727 nan 8.360 nan 0.000 0.503 46 A N 0.991 123.795 122.820 -0.026 0.000 1.902 46 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 46 A C 1.911 179.483 177.584 -0.021 0.000 1.181 46 A CA 2.130 54.153 52.037 -0.023 0.000 0.623 46 A CB -0.674 18.308 19.000 -0.030 0.000 0.818 46 A HN 0.078 nan 8.150 nan 0.000 0.443 47 V N 0.823 120.718 119.914 -0.031 0.000 2.323 47 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 47 V C 2.973 179.063 176.094 -0.007 0.000 1.041 47 V CA 2.309 64.592 62.300 -0.028 0.000 1.025 47 V CB -0.954 30.841 31.823 -0.045 0.000 0.656 47 V HN 0.788 nan 8.190 nan 0.000 0.451 48 S N -0.444 115.252 115.700 -0.007 0.000 2.383 48 S HA -0.197 4.272 4.470 -0.000 0.000 0.227 48 S C 1.934 176.547 174.600 0.021 0.000 1.026 48 S CA 1.739 59.942 58.200 0.006 0.000 0.981 48 S CB -0.803 62.393 63.200 -0.007 0.000 0.818 48 S HN 0.560 nan 8.310 nan 0.000 0.472 49 T N 3.170 117.729 114.554 0.008 0.000 2.708 49 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 49 T C 1.726 176.453 174.700 0.045 0.000 1.037 49 T CA 1.570 63.683 62.100 0.021 0.000 1.146 49 T CB -0.578 68.290 68.868 0.000 0.000 0.865 49 T HN 0.296 nan 8.240 nan 0.000 0.435 50 L N 0.527 121.770 121.223 0.033 0.000 2.093 50 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 50 L C 2.794 179.693 176.870 0.049 0.000 1.085 50 L CA 0.879 55.753 54.840 0.056 0.000 0.755 50 L CB -0.378 41.714 42.059 0.054 0.000 0.904 50 L HN 0.083 nan 8.230 nan 0.000 0.435 51 R N 0.031 120.555 120.500 0.039 0.000 2.080 51 R HA -0.260 4.080 4.340 -0.000 0.000 0.236 51 R C 2.318 178.632 176.300 0.024 0.000 1.137 51 R CA 2.086 58.207 56.100 0.035 0.000 0.943 51 R CB -0.907 29.415 30.300 0.037 0.000 0.846 51 R HN 0.396 nan 8.270 nan 0.000 0.431 52 H N 0.128 119.166 119.070 -0.054 0.000 2.319 52 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 52 H C 1.380 176.625 175.328 -0.138 0.000 1.097 52 H CA 2.482 58.485 56.048 -0.075 0.000 1.285 52 H CB -0.232 29.489 29.762 -0.067 0.000 1.368 52 H HN 0.317 nan 8.280 nan 0.000 0.495 53 N N -0.299 118.263 118.700 -0.228 0.000 2.354 53 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 53 N C -0.129 174.900 175.510 -0.802 0.000 1.021 53 N CA 0.929 53.659 53.050 -0.533 0.000 0.887 53 N CB 0.209 38.359 38.487 -0.561 0.000 0.974 53 N HN 0.518 nan 8.380 nan 0.000 0.437 54 H N -0.792 118.213 119.070 -0.108 0.000 2.380 54 H HA 0.230 4.786 4.556 -0.000 0.000 0.231 54 H C -1.759 173.559 175.328 -0.017 0.000 1.415 54 H CA -1.292 54.703 56.048 -0.088 0.000 1.433 54 H CB 1.441 31.071 29.762 -0.219 0.000 1.544 54 H HN 0.147 nan 8.280 nan 0.000 0.503 55 P HA -0.038 nan 4.420 nan 0.000 0.229 55 P C 0.802 178.121 177.300 0.031 0.000 1.160 55 P CA 0.674 63.776 63.100 0.003 0.000 0.777 55 P CB 0.672 32.344 31.700 -0.047 0.000 0.814 56 N N -1.240 117.504 118.700 0.073 0.000 2.280 56 N HA 0.011 4.751 4.740 -0.000 0.000 0.192 56 N C 0.038 175.533 175.510 -0.024 0.000 1.109 56 N CA 0.139 53.201 53.050 0.020 0.000 0.855 56 N CB -0.108 38.377 38.487 -0.003 0.000 0.974 56 N HN 0.329 nan 8.380 nan 0.000 0.482 57 H N 0.310 119.349 119.070 -0.051 0.000 2.481 57 H HA 0.346 4.902 4.556 -0.000 0.000 0.339 57 H C 0.458 175.688 175.328 -0.163 0.000 1.131 57 H CA -0.378 55.607 56.048 -0.105 0.000 1.301 57 H CB 1.258 30.954 29.762 -0.111 0.000 1.476 57 H HN -0.079 nan 8.280 nan 0.000 0.529 58 I N 3.001 123.463 120.570 -0.180 0.000 2.683 58 I HA -0.076 4.094 4.170 -0.000 0.000 0.286 58 I C -0.351 175.582 176.117 -0.307 0.000 1.175 58 I CA 0.356 61.434 61.300 -0.372 0.000 1.429 58 I CB 0.119 37.714 38.000 -0.674 0.000 1.371 58 I HN 0.179 nan 8.210 nan 0.000 0.569 59 L N 8.246 129.290 121.223 -0.298 0.000 2.362 59 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 59 L C -0.624 176.140 176.870 -0.176 0.000 0.998 59 L CA -0.406 54.325 54.840 -0.181 0.000 0.820 59 L CB 1.799 43.809 42.059 -0.080 0.000 1.270 59 L HN 0.262 nan 8.230 nan 0.000 0.415 60 V N 3.781 123.632 119.914 -0.106 0.000 2.483 60 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 60 V C -0.415 175.664 176.094 -0.026 0.000 1.035 60 V CA -0.661 61.638 62.300 -0.003 0.000 0.896 60 V CB 1.570 33.438 31.823 0.074 0.000 0.986 60 V HN 0.903 nan 8.190 nan 0.000 0.447 61 C N 4.724 123.999 119.300 -0.041 0.000 2.239 61 C HA 0.535 4.995 4.460 -0.000 0.000 0.323 61 C C 0.116 175.049 174.990 -0.095 0.000 1.205 61 C CA -0.520 58.442 59.018 -0.093 0.000 1.584 61 C CB -0.371 27.278 27.740 -0.150 0.000 2.201 61 C HN 1.011 nan 8.230 nan 0.000 0.475 65 T N 0.959 115.461 114.554 -0.086 0.000 2.831 65 T HA -0.011 4.339 4.350 -0.000 0.000 0.291 65 T C 1.137 175.813 174.700 -0.040 0.000 0.981 65 T CA 0.769 62.832 62.100 -0.062 0.000 1.174 65 T CB 0.830 69.655 68.868 -0.071 0.000 0.929 65 T HN 0.168 nan 8.240 nan 0.000 0.532 66 T N 1.970 116.515 114.554 -0.016 0.000 2.978 66 T HA 0.176 4.526 4.350 -0.000 0.000 0.248 66 T C 0.365 175.079 174.700 0.023 0.000 1.018 66 T CA -0.035 62.067 62.100 0.004 0.000 1.026 66 T CB 0.324 69.194 68.868 0.005 0.000 1.032 66 T HN 0.589 nan 8.240 nan 0.000 0.485 67 D N -1.397 119.012 120.400 0.016 0.000 2.665 67 D HA 0.454 5.094 4.640 -0.000 0.000 0.287 67 D C 0.132 176.439 176.300 0.012 0.000 1.266 67 D CA 0.492 54.504 54.000 0.021 0.000 0.830 67 D CB 1.250 42.062 40.800 0.021 0.000 1.356 67 D HN 0.183 nan 8.370 nan 0.000 0.437 68 G N -0.060 108.747 108.800 0.012 0.000 2.273 68 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.280 68 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.280 68 G C 0.989 175.892 174.900 0.006 0.000 1.047 68 G CA 1.131 46.236 45.100 0.008 0.000 0.869 68 G HN 0.687 nan 8.290 nan 0.000 0.502 69 G N 0.297 109.104 108.800 0.012 0.000 2.421 69 G HA2 0.157 4.117 3.960 -0.000 0.000 0.216 69 G HA3 0.157 4.117 3.960 -0.000 0.000 0.216 69 G C 2.050 176.963 174.900 0.022 0.000 1.171 69 G CA 2.382 47.489 45.100 0.012 0.000 0.775 69 G HN 1.607 nan 8.290 nan 0.000 0.543 70 A N 0.778 123.617 122.820 0.032 0.000 1.892 70 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 70 A C 2.440 180.046 177.584 0.037 0.000 1.188 70 A CA 1.659 53.722 52.037 0.042 0.000 0.631 70 A CB -0.429 18.593 19.000 0.036 0.000 0.822 70 A HN 0.398 nan 8.150 nan 0.000 0.447 71 I N -0.731 119.851 120.570 0.021 0.000 2.233 71 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 71 I C 2.418 178.534 176.117 -0.002 0.000 1.093 71 I CA 0.951 62.259 61.300 0.014 0.000 1.380 71 I CB -0.317 37.689 38.000 0.009 0.000 1.067 71 I HN 0.273 nan 8.210 nan 0.000 0.413 72 L N -0.050 121.162 121.223 -0.019 0.000 2.046 72 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 72 L C 2.698 179.512 176.870 -0.093 0.000 1.077 72 L CA 1.239 56.046 54.840 -0.055 0.000 0.747 72 L CB -0.506 41.514 42.059 -0.065 0.000 0.896 72 L HN 0.207 nan 8.230 nan 0.000 0.432 73 S N -0.862 114.797 115.700 -0.069 0.000 2.356 73 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 73 S C 1.296 175.884 174.600 -0.020 0.000 1.032 73 S CA 0.684 58.815 58.200 -0.115 0.000 1.005 73 S CB -0.240 63.004 63.200 0.073 0.000 0.867 73 S HN 0.317 nan 8.310 nan 0.000 0.449 77 F N 1.997 121.948 119.950 0.001 0.000 2.134 77 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 77 F C 2.247 178.048 175.800 0.003 0.000 1.097 77 F CA 1.899 59.903 58.000 0.008 0.000 1.264 77 F CB -0.444 38.565 39.000 0.015 0.000 1.001 77 F HN 0.366 nan 8.300 nan 0.000 0.479 78 E N -0.150 120.159 120.200 0.181 0.000 2.153 78 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 78 E C 2.289 178.926 176.600 0.061 0.000 0.988 78 E CA 0.915 57.374 56.400 0.098 0.000 0.811 78 E CB -0.305 29.435 29.700 0.067 0.000 0.746 78 E HN 0.355 nan 8.360 nan 0.000 0.466 79 A N 0.124 122.967 122.820 0.039 0.000 2.119 79 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 79 A C 1.788 179.388 177.584 0.026 0.000 1.153 79 A CA 1.200 53.246 52.037 0.015 0.000 0.692 79 A CB -0.064 18.927 19.000 -0.016 0.000 0.799 79 A HN 0.371 nan 8.150 nan 0.000 0.458 80 G N -2.740 106.092 108.800 0.055 0.000 2.205 80 G HA2 0.228 4.188 3.960 -0.000 0.000 0.180 80 G HA3 0.228 4.188 3.960 -0.000 0.000 0.180 80 G C 0.329 175.268 174.900 0.065 0.000 1.004 80 G CA 0.020 45.156 45.100 0.060 0.000 0.670 80 G HN 1.410 nan 8.290 nan 0.000 0.496 81 A N 0.407 123.267 122.820 0.066 0.000 2.498 81 A HA 0.527 4.847 4.320 -0.000 0.000 0.239 81 A C 1.157 178.875 177.584 0.223 0.000 1.068 81 A CA 0.963 53.037 52.037 0.062 0.000 0.766 81 A CB 0.318 19.284 19.000 -0.056 0.000 1.003 81 A HN 0.206 nan 8.150 nan 0.000 0.497 82 D N 0.709 121.183 120.400 0.124 0.000 2.201 82 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 82 D C -0.313 176.300 176.300 0.521 0.000 0.961 82 D CA 1.097 55.204 54.000 0.179 0.000 0.861 82 D CB 0.143 40.841 40.800 -0.170 0.000 0.997 82 D HN 0.653 nan 8.370 nan 0.000 0.486 83 W N 1.345 122.743 121.300 0.162 0.000 2.736 83 W HA 0.525 5.185 4.660 -0.000 0.000 0.335 83 W C 0.130 176.639 176.519 -0.017 0.000 1.059 83 W CA -1.446 55.970 57.345 0.117 0.000 1.226 83 W CB 0.641 30.123 29.460 0.036 0.000 1.416 83 W HN -0.236 nan 8.180 nan 0.000 0.505 84 I N -0.151 120.510 120.570 0.152 0.000 2.892 84 I HA 0.824 4.994 4.170 -0.000 0.000 0.306 84 I C 0.023 176.116 176.117 -0.039 0.000 1.078 84 I CA -0.938 60.325 61.300 -0.061 0.000 1.032 84 I CB 2.371 40.175 38.000 -0.326 0.000 1.229 84 I HN 0.290 nan 8.210 nan 0.000 0.435 85 T N 1.674 116.186 114.554 -0.070 0.000 2.895 85 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 85 T C -0.536 174.102 174.700 -0.104 0.000 1.014 85 T CA -0.636 61.418 62.100 -0.076 0.000 1.037 85 T CB 1.751 70.593 68.868 -0.044 0.000 1.006 85 T HN 0.524 nan 8.240 nan 0.000 0.468 86 V N 2.189 122.026 119.914 -0.128 0.000 2.638 86 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 86 V C 0.388 176.387 176.094 -0.160 0.000 1.052 86 V CA -1.021 61.198 62.300 -0.134 0.000 0.885 86 V CB 1.945 33.681 31.823 -0.145 0.000 0.999 86 V HN 1.144 nan 8.190 nan 0.000 0.424 87 S N 3.063 118.696 115.700 -0.112 0.000 2.549 87 S HA 0.338 4.808 4.470 -0.000 0.000 0.283 87 S C 1.544 176.077 174.600 -0.112 0.000 1.320 87 S CA 0.216 58.364 58.200 -0.086 0.000 1.058 87 S CB 1.261 64.430 63.200 -0.052 0.000 0.882 87 S HN 1.152 nan 8.310 nan 0.000 0.498 88 A N 4.516 127.269 122.820 -0.112 0.000 2.084 88 A HA -0.035 4.285 4.320 -0.000 0.000 0.221 88 A C 2.135 179.815 177.584 0.160 0.000 1.161 88 A CA 1.944 53.972 52.037 -0.014 0.000 0.653 88 A CB -0.985 18.113 19.000 0.163 0.000 0.802 88 A HN 1.179 nan 8.150 nan 0.000 0.457 89 A N -0.804 122.085 122.820 0.115 0.000 2.208 89 A HA 0.570 4.890 4.320 -0.000 0.000 0.209 89 A C 1.333 178.979 177.584 0.103 0.000 1.161 89 A CA 0.682 52.795 52.037 0.126 0.000 0.782 89 A CB -0.784 18.277 19.000 0.102 0.000 0.816 89 A HN 1.054 nan 8.150 nan 0.000 0.477 90 A N 0.352 123.215 122.820 0.072 0.000 2.531 90 A HA 0.274 4.594 4.320 -0.000 0.000 0.236 90 A C 0.461 178.129 177.584 0.140 0.000 1.062 90 A CA -0.186 51.903 52.037 0.086 0.000 0.760 90 A CB -0.300 18.722 19.000 0.038 0.000 0.995 90 A HN 0.561 nan 8.150 nan 0.000 0.501 91 H N 1.522 120.632 119.070 0.067 0.000 2.790 91 H HA 0.029 4.585 4.556 -0.000 0.000 0.358 91 H C 1.111 176.494 175.328 0.091 0.000 1.103 91 H CA 0.372 56.468 56.048 0.079 0.000 1.426 91 H CB 0.652 30.448 29.762 0.057 0.000 1.424 91 H HN 0.621 nan 8.280 nan 0.000 0.599 92 I N 4.430 124.880 120.570 -0.200 0.000 2.423 92 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 92 I C 2.277 178.484 176.117 0.151 0.000 1.151 92 I CA 1.824 63.126 61.300 0.004 0.000 1.421 92 I CB -0.607 37.353 38.000 -0.067 0.000 1.079 92 I HN 0.723 nan 8.210 nan 0.000 0.431 93 A N -1.245 121.799 122.820 0.372 0.000 1.930 93 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 93 A C 2.340 180.026 177.584 0.171 0.000 1.175 93 A CA 2.149 54.350 52.037 0.273 0.000 0.627 93 A CB -1.151 18.006 19.000 0.262 0.000 0.815 93 A HN 0.430 nan 8.150 nan 0.000 0.443 94 T N 0.420 115.084 114.554 0.183 0.000 2.777 94 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 94 T C 1.782 176.529 174.700 0.078 0.000 1.040 94 T CA 1.480 63.642 62.100 0.104 0.000 1.141 94 T CB -0.403 68.523 68.868 0.096 0.000 0.868 94 T HN 0.436 nan 8.240 nan 0.000 0.444 95 I N 1.436 122.055 120.570 0.083 0.000 2.208 95 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 95 I C 2.905 179.059 176.117 0.062 0.000 1.097 95 I CA 1.153 62.482 61.300 0.048 0.000 1.363 95 I CB -0.494 37.535 38.000 0.049 0.000 1.051 95 I HN 0.187 nan 8.210 nan 0.000 0.413 96 A N 0.772 123.642 122.820 0.083 0.000 1.933 96 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 96 A C 2.552 180.175 177.584 0.065 0.000 1.175 96 A CA 1.752 53.834 52.037 0.075 0.000 0.628 96 A CB -0.743 18.305 19.000 0.081 0.000 0.814 96 A HN 0.431 nan 8.150 nan 0.000 0.444 97 A N -1.003 121.857 122.820 0.067 0.000 1.930 97 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 97 A C 2.281 179.904 177.584 0.066 0.000 1.175 97 A CA 1.651 53.724 52.037 0.059 0.000 0.627 97 A CB -1.182 17.850 19.000 0.054 0.000 0.815 97 A HN 0.601 nan 8.150 nan 0.000 0.443 98 C N -0.817 118.522 119.300 0.066 0.000 2.446 98 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 98 C C 2.665 177.727 174.990 0.119 0.000 1.275 98 C CA 1.410 60.480 59.018 0.087 0.000 1.727 98 C CB -0.772 26.997 27.740 0.049 0.000 2.010 98 C HN 0.684 nan 8.230 nan 0.000 0.486 99 K N 1.966 122.414 120.400 0.079 0.000 2.097 99 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 99 K C 2.007 178.636 176.600 0.049 0.000 1.049 99 K CA 1.562 57.887 56.287 0.065 0.000 0.933 99 K CB -0.431 32.098 32.500 0.048 0.000 0.717 99 K HN 0.497 nan 8.250 nan 0.000 0.442 100 K N -0.243 120.186 120.400 0.050 0.000 2.026 100 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 100 K C 1.764 178.380 176.600 0.027 0.000 1.048 100 K CA 1.554 57.861 56.287 0.033 0.000 0.929 100 K CB -0.062 32.461 32.500 0.038 0.000 0.713 100 K HN 0.020 nan 8.250 nan 0.000 0.439 101 V N 1.306 121.257 119.914 0.061 0.000 2.307 101 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 101 V C 2.460 178.535 176.094 -0.031 0.000 1.045 101 V CA 1.918 64.260 62.300 0.070 0.000 1.024 101 V CB -0.728 31.201 31.823 0.176 0.000 0.651 101 V HN 0.512 nan 8.190 nan 0.000 0.449 102 A N 0.080 122.909 122.820 0.015 0.000 1.883 102 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 102 A C 2.001 179.434 177.584 -0.251 0.000 1.186 102 A CA 2.239 54.123 52.037 -0.254 0.000 0.624 102 A CB -0.686 18.357 19.000 0.072 0.000 0.822 102 A HN 0.550 nan 8.150 nan 0.000 0.444 103 D N -0.445 119.892 120.400 -0.105 0.000 2.144 103 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 103 D C 1.909 178.151 176.300 -0.097 0.000 0.978 103 D CA 1.369 55.318 54.000 -0.085 0.000 0.833 103 D CB -0.453 40.325 40.800 -0.038 0.000 0.961 103 D HN 0.659 nan 8.370 nan 0.000 0.470 104 E N 0.050 120.197 120.200 -0.088 0.000 2.118 104 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 104 E C 1.590 178.121 176.600 -0.115 0.000 0.992 104 E CA 0.650 57.005 56.400 -0.076 0.000 0.804 104 E CB 0.023 29.695 29.700 -0.047 0.000 0.741 104 E HN 0.288 nan 8.360 nan 0.000 0.458 105 L N 0.032 121.128 121.223 -0.213 0.000 2.700 105 L HA 0.192 4.532 4.340 -0.000 0.000 0.234 105 L C -0.350 176.356 176.870 -0.273 0.000 1.156 105 L CA -0.166 54.522 54.840 -0.253 0.000 0.946 105 L CB -0.349 41.504 42.059 -0.343 0.000 1.216 105 L HN 0.117 nan 8.230 nan 0.000 0.493 106 N N 0.225 118.791 118.700 -0.222 0.000 2.735 106 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 106 N C 0.457 175.861 175.510 -0.178 0.000 1.083 106 N CA 0.396 53.356 53.050 -0.151 0.000 0.703 106 N CB -0.944 37.493 38.487 -0.082 0.000 1.005 106 N HN 0.568 nan 8.380 nan 0.000 0.550 107 G N -0.447 108.129 108.800 -0.372 0.000 2.795 107 G HA2 0.691 4.651 3.960 -0.000 0.000 0.267 107 G HA3 0.691 4.651 3.960 -0.000 0.000 0.267 107 G C -0.729 174.173 174.900 0.002 0.000 1.362 107 G CA -0.385 44.578 45.100 -0.228 0.000 1.048 107 G HN 0.151 nan 8.290 nan 0.000 0.547 108 E N -0.978 119.387 120.200 0.275 0.000 2.356 108 E HA 0.331 4.681 4.350 -0.000 0.000 0.275 108 E C -1.047 175.657 176.600 0.174 0.000 0.904 108 E CA -0.738 55.733 56.400 0.117 0.000 0.757 108 E CB 2.549 32.161 29.700 -0.147 0.000 1.232 108 E HN 0.103 nan 8.360 nan 0.000 0.442 109 I N 2.173 122.766 120.570 0.039 0.000 2.428 109 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 109 I C -0.100 175.933 176.117 -0.140 0.000 0.985 109 I CA -0.360 60.935 61.300 -0.008 0.000 1.260 109 I CB 1.251 39.247 38.000 -0.006 0.000 1.389 109 I HN 0.467 nan 8.210 nan 0.000 0.484 110 Q N 5.182 124.893 119.800 -0.147 0.000 2.337 110 Q HA 0.550 4.890 4.340 -0.000 0.000 0.270 110 Q C -1.055 174.807 176.000 -0.230 0.000 1.043 110 Q CA -0.850 54.830 55.803 -0.206 0.000 0.794 110 Q CB 3.127 31.752 28.738 -0.188 0.000 1.281 110 Q HN 0.355 nan 8.270 nan 0.000 0.446 111 I N 2.174 122.547 120.570 -0.327 0.000 2.325 111 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 111 I C 0.349 176.252 176.117 -0.356 0.000 1.019 111 I CA -0.308 60.691 61.300 -0.501 0.000 1.302 111 I CB 0.910 38.279 38.000 -1.052 0.000 1.401 111 I HN 0.556 nan 8.210 nan 0.000 0.485 112 E N 6.821 126.886 120.200 -0.224 0.000 2.105 112 E HA 0.290 4.640 4.350 -0.000 0.000 0.285 112 E C -0.156 176.423 176.600 -0.036 0.000 1.055 112 E CA -0.421 55.969 56.400 -0.016 0.000 0.843 112 E CB 1.350 31.135 29.700 0.142 0.000 1.067 112 E HN 0.423 nan 8.360 nan 0.000 0.398 113 I N 5.137 125.582 120.570 -0.209 0.000 2.329 113 I HA 0.075 4.245 4.170 -0.000 0.000 0.295 113 I C -0.388 175.437 176.117 -0.487 0.000 1.109 113 I CA 0.223 61.258 61.300 -0.441 0.000 1.297 113 I CB -0.215 37.335 38.000 -0.751 0.000 1.433 113 I HN 0.343 nan 8.210 nan 0.000 0.509 114 Y N 3.624 123.842 120.300 -0.136 0.000 2.609 114 Y HA 0.739 5.289 4.550 -0.000 0.000 0.342 114 Y C 0.749 176.735 175.900 0.145 0.000 1.058 114 Y CA -0.332 57.758 58.100 -0.017 0.000 1.055 114 Y CB 2.047 40.472 38.460 -0.058 0.000 1.292 114 Y HN 0.678 nan 8.280 nan 0.000 0.476 115 G N 1.060 110.059 108.800 0.333 0.000 2.660 115 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 115 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 115 G C -0.881 174.196 174.900 0.294 0.000 1.345 115 G CA -0.545 44.717 45.100 0.270 0.000 0.877 115 G HN 0.804 nan 8.290 nan 0.000 0.549 116 N N 1.892 120.707 118.700 0.192 0.000 3.259 116 N HA 0.258 4.998 4.740 -0.000 0.000 0.308 116 N C 0.764 176.332 175.510 0.097 0.000 1.334 116 N CA -0.134 52.969 53.050 0.088 0.000 1.202 116 N CB 0.060 38.573 38.487 0.043 0.000 1.485 116 N HN 0.607 nan 8.380 nan 0.000 0.549 117 W N 1.261 122.617 121.300 0.092 0.000 2.161 117 W HA 0.368 5.028 4.660 -0.000 0.000 0.344 117 W C 0.090 176.645 176.519 0.060 0.000 1.262 117 W CA -0.482 56.937 57.345 0.123 0.000 1.270 117 W CB 0.005 29.597 29.460 0.220 0.000 1.126 117 W HN 0.030 nan 8.180 nan 0.000 0.598 121 D N 1.483 121.711 120.400 -0.286 0.000 2.117 121 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 121 D C 1.600 177.097 176.300 -1.339 0.000 0.987 121 D CA 1.676 55.369 54.000 -0.511 0.000 0.829 121 D CB -0.139 40.539 40.800 -0.205 0.000 0.961 121 D HN 0.443 nan 8.370 nan 0.000 0.460 122 A N 1.162 123.250 122.820 -1.220 0.000 1.902 122 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 122 A C 2.045 179.283 177.584 -0.576 0.000 1.181 122 A CA 1.388 52.659 52.037 -1.276 0.000 0.623 122 A CB -0.352 18.395 19.000 -0.422 0.000 0.818 122 A HN 0.151 nan 8.150 nan 0.000 0.443 123 K N -0.229 119.955 120.400 -0.360 0.000 2.097 123 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 123 K C 2.260 178.766 176.600 -0.157 0.000 1.049 123 K CA 1.059 57.239 56.287 -0.179 0.000 0.933 123 K CB -0.322 32.105 32.500 -0.122 0.000 0.717 123 K HN 0.439 nan 8.250 nan 0.000 0.442 124 A N 1.245 123.922 122.820 -0.239 0.000 1.933 124 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 124 A C 1.715 179.317 177.584 0.029 0.000 1.175 124 A CA 1.072 53.040 52.037 -0.115 0.000 0.628 124 A CB -0.688 18.239 19.000 -0.120 0.000 0.814 124 A HN 0.361 nan 8.150 nan 0.000 0.444 125 W N -0.086 121.221 121.300 0.013 0.000 2.355 125 W HA -0.083 4.577 4.660 -0.000 0.000 0.309 125 W C 2.208 178.724 176.519 -0.005 0.000 1.206 125 W CA 0.867 58.213 57.345 0.001 0.000 1.284 125 W CB -1.651 27.805 29.460 -0.005 0.000 1.145 125 W HN 0.163 nan 8.180 nan 0.000 0.502 126 V N 1.014 121.029 119.914 0.168 0.000 2.407 126 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 126 V C 1.957 178.087 176.094 0.060 0.000 1.055 126 V CA 2.287 64.642 62.300 0.091 0.000 1.049 126 V CB -0.934 30.916 31.823 0.045 0.000 0.662 126 V HN -0.025 nan 8.190 nan 0.000 0.455 127 D N 0.025 120.451 120.400 0.044 0.000 2.218 127 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 127 D C 1.880 178.208 176.300 0.046 0.000 0.976 127 D CA 1.031 55.051 54.000 0.032 0.000 0.853 127 D CB -0.158 40.653 40.800 0.018 0.000 0.939 127 D HN 0.362 nan 8.370 nan 0.000 0.481 128 L N -0.890 120.377 121.223 0.073 0.000 2.610 128 L HA 0.115 4.455 4.340 -0.000 0.000 0.232 128 L C 1.539 178.440 176.870 0.052 0.000 1.149 128 L CA 0.503 55.385 54.840 0.069 0.000 0.872 128 L CB -0.107 42.010 42.059 0.097 0.000 0.992 128 L HN 0.143 nan 8.230 nan 0.000 0.447 129 G N 0.632 109.461 108.800 0.047 0.000 2.157 129 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 129 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 129 G C 0.233 175.147 174.900 0.023 0.000 0.979 129 G CA -0.305 44.812 45.100 0.028 0.000 0.650 129 G HN 0.275 nan 8.290 nan 0.000 0.529 130 I N 1.843 122.441 120.570 0.047 0.000 2.471 130 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 130 I C 1.583 177.712 176.117 0.019 0.000 1.079 130 I CA 0.872 62.186 61.300 0.024 0.000 1.398 130 I CB 1.295 39.325 38.000 0.050 0.000 1.403 130 I HN 0.252 nan 8.210 nan 0.000 0.530 131 T N 1.421 115.950 114.554 -0.042 0.000 3.145 131 T HA 0.289 4.639 4.350 -0.000 0.000 0.281 131 T C 0.286 174.926 174.700 -0.100 0.000 1.003 131 T CA -0.382 61.690 62.100 -0.048 0.000 0.901 131 T CB 0.148 68.981 68.868 -0.060 0.000 1.112 131 T HN 0.546 nan 8.240 nan 0.000 0.535 132 Q N 0.559 120.273 119.800 -0.143 0.000 2.375 132 Q HA 0.787 5.127 4.340 -0.000 0.000 0.271 132 Q C -1.475 174.419 176.000 -0.177 0.000 1.074 132 Q CA -0.998 54.676 55.803 -0.214 0.000 0.808 132 Q CB 2.601 31.112 28.738 -0.378 0.000 1.327 132 Q HN 0.461 nan 8.270 nan 0.000 0.441 133 A N 2.194 124.914 122.820 -0.166 0.000 2.574 133 A HA 0.641 4.961 4.320 -0.000 0.000 0.297 133 A C -1.484 176.005 177.584 -0.159 0.000 1.062 133 A CA -0.609 51.329 52.037 -0.165 0.000 0.686 133 A CB 1.247 20.200 19.000 -0.079 0.000 1.285 133 A HN 0.521 nan 8.150 nan 0.000 0.403 134 I N 1.584 122.051 120.570 -0.171 0.000 2.312 134 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 134 I C -0.814 175.183 176.117 -0.201 0.000 1.008 134 I CA -0.514 60.673 61.300 -0.187 0.000 1.226 134 I CB 0.463 38.367 38.000 -0.160 0.000 1.371 134 I HN 0.675 nan 8.210 nan 0.000 0.468 135 Y N 6.175 126.302 120.300 -0.288 0.000 2.356 135 Y HA 0.367 4.917 4.550 -0.000 0.000 0.334 135 Y C 0.163 175.967 175.900 -0.160 0.000 0.958 135 Y CA -0.414 57.576 58.100 -0.184 0.000 1.196 135 Y CB 0.528 38.930 38.460 -0.096 0.000 1.137 135 Y HN 0.475 nan 8.280 nan 0.000 0.485 136 H N 5.391 124.303 119.070 -0.263 0.000 2.502 136 H HA 0.244 4.800 4.556 -0.000 0.000 0.327 136 H C -0.018 175.267 175.328 -0.073 0.000 1.099 136 H CA -0.699 55.274 56.048 -0.126 0.000 1.323 136 H CB 1.144 30.720 29.762 -0.309 0.000 1.450 136 H HN 0.602 nan 8.280 nan 0.000 0.502 137 R N 1.764 122.289 120.500 0.041 0.000 2.537 137 R HA -0.068 4.271 4.340 -0.000 0.000 0.281 137 R C 0.270 176.460 176.300 -0.183 0.000 0.988 137 R CA 0.017 55.889 56.100 -0.382 0.000 1.077 137 R CB 0.373 30.098 30.300 -0.959 0.000 0.932 137 R HN 0.688 nan 8.270 nan 0.000 0.409 138 S N 3.012 118.654 115.700 -0.097 0.000 2.563 138 S HA -0.065 4.405 4.470 -0.000 0.000 0.294 138 S C 1.210 175.764 174.600 -0.075 0.000 1.279 138 S CA -0.264 57.909 58.200 -0.045 0.000 1.069 138 S CB 1.079 64.303 63.200 0.040 0.000 0.828 138 S HN 0.770 nan 8.310 nan 0.000 0.497 139 R N 3.217 123.683 120.500 -0.056 0.000 2.096 139 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 139 R C 1.362 177.646 176.300 -0.028 0.000 1.127 139 R CA 2.299 58.375 56.100 -0.041 0.000 0.968 139 R CB -0.744 29.543 30.300 -0.021 0.000 0.861 139 R HN 0.808 nan 8.270 nan 0.000 0.440 140 D N -0.026 120.365 120.400 -0.014 0.000 2.104 140 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 140 D C 1.699 177.989 176.300 -0.016 0.000 0.994 140 D CA 1.803 55.799 54.000 -0.006 0.000 0.830 140 D CB -0.450 40.354 40.800 0.007 0.000 0.959 140 D HN 0.367 nan 8.370 nan 0.000 0.452 141 A N 0.749 123.552 122.820 -0.028 0.000 1.902 141 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 141 A C 2.138 179.682 177.584 -0.067 0.000 1.181 141 A CA 1.793 53.803 52.037 -0.045 0.000 0.623 141 A CB -0.605 18.356 19.000 -0.066 0.000 0.818 141 A HN 0.232 nan 8.150 nan 0.000 0.443 142 E N -0.301 119.847 120.200 -0.086 0.000 2.031 142 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 142 E C 1.928 178.504 176.600 -0.041 0.000 0.994 142 E CA 1.232 57.585 56.400 -0.079 0.000 0.800 142 E CB -0.223 29.430 29.700 -0.077 0.000 0.752 142 E HN 0.623 nan 8.360 nan 0.000 0.447 143 L N -0.047 121.159 121.223 -0.028 0.000 2.131 143 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 143 L C 2.312 179.176 176.870 -0.010 0.000 1.092 143 L CA 0.990 55.821 54.840 -0.014 0.000 0.759 143 L CB -0.222 41.831 42.059 -0.008 0.000 0.903 143 L HN 0.188 nan 8.230 nan 0.000 0.435 144 A N -0.823 121.990 122.820 -0.012 0.000 2.195 144 A HA 0.313 4.633 4.320 -0.000 0.000 0.210 144 A C 1.680 179.261 177.584 -0.005 0.000 1.165 144 A CA 0.677 52.710 52.037 -0.006 0.000 0.806 144 A CB -0.153 18.845 19.000 -0.003 0.000 0.847 144 A HN 0.466 nan 8.150 nan 0.000 0.482 145 G N 0.240 109.033 108.800 -0.012 0.000 2.160 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 145 G C 0.521 175.418 174.900 -0.005 0.000 1.022 145 G CA 0.395 45.490 45.100 -0.008 0.000 0.741 145 G HN 1.344 nan 8.290 nan 0.000 0.508 146 I N -2.496 118.066 120.570 -0.014 0.000 3.914 146 I HA 0.556 4.726 4.170 -0.000 0.000 0.333 146 I C 1.292 177.409 176.117 -0.001 0.000 1.449 146 I CA 0.255 61.555 61.300 0.000 0.000 1.135 146 I CB -0.077 37.928 38.000 0.008 0.000 1.073 146 I HN 1.200 nan 8.210 nan 0.000 0.401 147 G N 1.843 110.621 108.800 -0.038 0.000 2.539 147 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 147 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 147 G C -0.976 173.847 174.900 -0.128 0.000 1.233 147 G CA 0.049 45.123 45.100 -0.043 0.000 0.936 147 G HN 0.483 nan 8.290 nan 0.000 0.571 148 W N 1.703 123.043 121.300 0.066 0.000 2.361 148 W HA 0.570 5.230 4.660 -0.000 0.000 0.309 148 W C 1.087 177.631 176.519 0.042 0.000 1.122 148 W CA 0.191 57.585 57.345 0.082 0.000 1.208 148 W CB 1.456 30.952 29.460 0.059 0.000 1.246 148 W HN 0.802 nan 8.180 nan 0.000 0.490 149 T N -1.320 113.392 114.554 0.264 0.000 2.927 149 T HA 0.235 4.585 4.350 -0.000 0.000 0.281 149 T C 1.052 175.848 174.700 0.161 0.000 0.998 149 T CA -0.554 61.646 62.100 0.166 0.000 1.019 149 T CB 1.474 70.416 68.868 0.123 0.000 1.061 149 T HN 0.368 nan 8.240 nan 0.000 0.518 150 T N 0.726 115.338 114.554 0.098 0.000 2.759 150 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 150 T C 1.530 176.282 174.700 0.086 0.000 1.042 150 T CA 1.945 64.086 62.100 0.069 0.000 1.140 150 T CB -0.594 68.300 68.868 0.044 0.000 0.864 150 T HN 0.882 nan 8.240 nan 0.000 0.455 151 D N 0.889 121.352 120.400 0.104 0.000 2.097 151 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 151 D C 1.877 178.283 176.300 0.177 0.000 0.989 151 D CA 1.028 55.098 54.000 0.117 0.000 0.827 151 D CB -0.190 40.677 40.800 0.112 0.000 0.966 151 D HN 0.132 nan 8.370 nan 0.000 0.456 152 D N -0.317 120.232 120.400 0.249 0.000 2.104 152 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 152 D C 2.277 178.666 176.300 0.148 0.000 0.994 152 D CA 0.691 54.903 54.000 0.353 0.000 0.830 152 D CB -0.330 40.818 40.800 0.579 0.000 0.959 152 D HN 0.296 nan 8.370 nan 0.000 0.452 153 L N 0.654 121.957 121.223 0.134 0.000 2.046 153 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 153 L C 2.066 178.933 176.870 -0.005 0.000 1.077 153 L CA 1.065 55.918 54.840 0.021 0.000 0.747 153 L CB -0.368 41.676 42.059 -0.024 0.000 0.896 153 L HN -0.053 nan 8.230 nan 0.000 0.432 154 D N 0.213 120.631 120.400 0.029 0.000 2.092 154 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 154 D C 1.213 177.539 176.300 0.044 0.000 0.994 154 D CA 1.046 55.064 54.000 0.030 0.000 0.828 154 D CB -0.087 40.738 40.800 0.042 0.000 0.963 154 D HN 0.231 nan 8.370 nan 0.000 0.450 158 Q N 1.305 121.126 119.800 0.034 0.000 2.079 158 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 158 Q C 2.032 178.068 176.000 0.061 0.000 0.974 158 Q CA 1.430 57.263 55.803 0.050 0.000 0.840 158 Q CB 0.051 28.833 28.738 0.072 0.000 0.898 158 Q HN 0.260 nan 8.270 nan 0.000 0.430 159 L N 0.036 121.310 121.223 0.086 0.000 2.012 159 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 159 L C 2.660 179.556 176.870 0.044 0.000 1.073 159 L CA 1.105 55.996 54.840 0.085 0.000 0.748 159 L CB -0.555 41.566 42.059 0.103 0.000 0.891 159 L HN 0.197 nan 8.230 nan 0.000 0.431 160 S N -0.356 115.357 115.700 0.022 0.000 2.370 160 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 160 S C 2.071 176.683 174.600 0.020 0.000 1.033 160 S CA 1.344 59.553 58.200 0.016 0.000 1.011 160 S CB -0.153 63.056 63.200 0.015 0.000 0.852 160 S HN 0.456 nan 8.310 nan 0.000 0.457 161 A N 0.861 123.693 122.820 0.021 0.000 2.067 161 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 161 A C 1.944 179.538 177.584 0.016 0.000 1.158 161 A CA 0.877 52.924 52.037 0.017 0.000 0.661 161 A CB -0.540 18.468 19.000 0.014 0.000 0.801 161 A HN 0.595 nan 8.150 nan 0.000 0.452 162 L N -1.339 119.896 121.223 0.021 0.000 2.610 162 L HA 0.120 4.460 4.340 -0.000 0.000 0.232 162 L C 1.688 178.569 176.870 0.017 0.000 1.149 162 L CA 0.614 55.464 54.840 0.016 0.000 0.872 162 L CB -0.326 41.743 42.059 0.017 0.000 0.992 162 L HN 0.580 nan 8.230 nan 0.000 0.447 163 G N 0.487 109.298 108.800 0.018 0.000 2.159 163 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.227 163 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.227 163 G C 0.179 175.085 174.900 0.010 0.000 0.986 163 G CA -0.440 44.668 45.100 0.013 0.000 0.651 163 G HN 0.252 nan 8.290 nan 0.000 0.523 164 I N 1.448 122.030 120.570 0.019 0.000 2.371 164 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 164 I C 0.420 176.521 176.117 -0.027 0.000 1.028 164 I CA -0.286 61.020 61.300 0.011 0.000 1.345 164 I CB 0.972 39.006 38.000 0.056 0.000 1.407 164 I HN 0.098 nan 8.210 nan 0.000 0.501 165 E N 7.135 127.294 120.200 -0.069 0.000 2.130 165 E HA 0.366 4.716 4.350 -0.000 0.000 0.284 165 E C -0.795 175.711 176.600 -0.157 0.000 1.018 165 E CA -0.454 55.879 56.400 -0.111 0.000 0.817 165 E CB 1.296 30.916 29.700 -0.133 0.000 1.078 165 E HN 0.450 nan 8.360 nan 0.000 0.396 166 L N 1.890 123.011 121.223 -0.171 0.000 2.399 166 L HA 0.251 4.590 4.340 -0.000 0.000 0.266 166 L C 0.319 177.009 176.870 -0.300 0.000 1.114 166 L CA -0.375 54.344 54.840 -0.201 0.000 0.804 166 L CB 1.240 43.184 42.059 -0.192 0.000 1.146 166 L HN 0.403 nan 8.230 nan 0.000 0.451 167 S N 2.883 118.421 115.700 -0.270 0.000 2.433 167 S HA 0.569 5.039 4.470 -0.000 0.000 0.310 167 S C -0.292 174.121 174.600 -0.313 0.000 1.097 167 S CA -0.466 57.549 58.200 -0.309 0.000 1.103 167 S CB 0.720 63.801 63.200 -0.199 0.000 0.992 167 S HN 0.293 nan 8.310 nan 0.000 0.469 168 I N 2.662 122.965 120.570 -0.445 0.000 2.377 168 I HA 0.522 4.692 4.170 -0.000 0.000 0.293 168 I C 0.346 176.403 176.117 -0.100 0.000 0.987 168 I CA -0.222 60.874 61.300 -0.339 0.000 1.185 168 I CB 1.982 39.545 38.000 -0.729 0.000 1.341 168 I HN 0.438 nan 8.210 nan 0.000 0.455 169 T N 3.435 118.024 114.554 0.058 0.000 2.889 169 T HA 0.743 5.093 4.350 -0.000 0.000 0.315 169 T C -0.779 174.085 174.700 0.273 0.000 1.291 169 T CA -0.298 61.879 62.100 0.128 0.000 1.028 169 T CB 1.772 70.610 68.868 -0.050 0.000 1.235 169 T HN 1.025 nan 8.240 nan 0.000 0.491 170 G N 0.901 109.849 108.800 0.248 0.000 2.421 170 G HA2 0.438 4.397 3.960 -0.000 0.000 0.360 170 G HA3 0.438 4.397 3.960 -0.000 0.000 0.360 170 G C 0.766 175.771 174.900 0.176 0.000 1.219 170 G CA 0.416 45.606 45.100 0.151 0.000 1.257 170 G HN 1.899 nan 8.290 nan 0.000 0.609 171 G N 0.399 109.291 108.800 0.153 0.000 2.225 171 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.267 171 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.267 171 G C 0.608 175.653 174.900 0.241 0.000 1.024 171 G CA 0.302 45.495 45.100 0.155 0.000 0.784 171 G HN 1.416 nan 8.290 nan 0.000 0.507 172 I N 0.762 121.498 120.570 0.277 0.000 2.668 172 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 172 I C 1.176 177.389 176.117 0.159 0.000 1.168 172 I CA 0.200 61.659 61.300 0.264 0.000 1.424 172 I CB 0.123 38.255 38.000 0.220 0.000 1.377 172 I HN 0.395 nan 8.210 nan 0.000 0.560 173 V N 5.651 125.653 119.914 0.147 0.000 3.040 173 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 173 V C -2.347 173.787 176.094 0.067 0.000 1.115 173 V CA -1.764 60.594 62.300 0.097 0.000 0.998 173 V CB 1.651 33.539 31.823 0.109 0.000 1.042 173 V HN 0.356 nan 8.190 nan 0.000 0.433 174 P HA -0.100 nan 4.420 nan 0.000 0.217 174 P C 1.129 178.490 177.300 0.102 0.000 1.148 174 P CA 1.591 64.721 63.100 0.050 0.000 0.828 174 P CB 0.217 31.947 31.700 0.050 0.000 0.783 175 E N -0.822 119.449 120.200 0.118 0.000 2.265 175 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 175 E C 1.344 178.082 176.600 0.230 0.000 0.996 175 E CA 0.969 57.469 56.400 0.166 0.000 0.832 175 E CB -0.716 29.067 29.700 0.138 0.000 0.756 175 E HN 0.344 nan 8.360 nan 0.000 0.491 176 D N -0.317 120.173 120.400 0.150 0.000 2.333 176 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 176 D C 1.565 177.783 176.300 -0.136 0.000 0.984 176 D CA 0.147 54.167 54.000 0.033 0.000 0.873 176 D CB 0.182 41.086 40.800 0.172 0.000 0.935 176 D HN 0.126 nan 8.370 nan 0.000 0.521 177 I N 1.443 122.032 120.570 0.032 0.000 2.264 177 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 177 I C 2.454 178.520 176.117 -0.085 0.000 1.111 177 I CA 1.066 62.402 61.300 0.061 0.000 1.382 177 I CB -1.340 36.700 38.000 0.067 0.000 1.060 177 I HN 0.172 nan 8.210 nan 0.000 0.418 178 Y N 0.845 120.977 120.300 -0.281 0.000 2.315 178 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 178 Y C 2.300 177.746 175.900 -0.757 0.000 1.154 178 Y CA 0.978 58.544 58.100 -0.890 0.000 1.229 178 Y CB -1.298 36.854 38.460 -0.514 0.000 0.980 178 Y HN 0.017 nan 8.280 nan 0.000 0.540 179 L N -0.799 119.447 121.223 -1.627 0.000 2.127 179 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 179 L C 1.182 177.359 176.870 -1.155 0.000 1.089 179 L CA 1.306 55.224 54.840 -1.537 0.000 0.757 179 L CB -0.525 40.454 42.059 -1.801 0.000 0.899 179 L HN 0.258 nan 8.230 nan 0.000 0.434 180 F N -0.749 118.979 119.950 -0.370 0.000 2.693 180 F HA 0.154 4.681 4.527 -0.000 0.000 0.303 180 F C 1.253 176.978 175.800 -0.124 0.000 1.097 180 F CA -0.786 57.139 58.000 -0.125 0.000 1.330 180 F CB -0.513 38.586 39.000 0.166 0.000 1.067 180 F HN 0.011 nan 8.300 nan 0.000 0.565 181 E N 0.640 120.615 120.200 -0.375 0.000 2.502 181 E HA 0.230 4.579 4.350 -0.000 0.000 0.261 181 E C 1.443 177.859 176.600 -0.306 0.000 0.974 181 E CA 1.004 57.053 56.400 -0.585 0.000 0.936 181 E CB 0.278 29.608 29.700 -0.616 0.000 0.926 181 E HN 0.522 nan 8.360 nan 0.000 0.459 182 G N 3.924 112.538 108.800 -0.310 0.000 2.225 182 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 182 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 182 G C 0.283 175.197 174.900 0.024 0.000 0.988 182 G CA 0.253 45.284 45.100 -0.116 0.000 0.625 182 G HN 0.554 nan 8.290 nan 0.000 0.527 183 I N 1.339 121.986 120.570 0.129 0.000 2.365 183 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 183 I C 0.611 176.900 176.117 0.286 0.000 1.004 183 I CA -0.608 60.795 61.300 0.172 0.000 1.311 183 I CB 1.207 39.298 38.000 0.153 0.000 1.401 183 I HN -0.045 nan 8.210 nan 0.000 0.491 184 K N 4.852 125.341 120.400 0.148 0.000 2.402 184 K HA 0.213 4.533 4.320 -0.000 0.000 0.285 184 K C -0.595 175.994 176.600 -0.019 0.000 1.054 184 K CA 0.212 56.567 56.287 0.113 0.000 1.001 184 K CB 0.278 32.804 32.500 0.044 0.000 0.946 184 K HN 0.516 nan 8.250 nan 0.000 0.473 185 T N 3.003 117.484 114.554 -0.121 0.000 2.847 185 T HA 0.132 4.482 4.350 -0.000 0.000 0.291 185 T C 0.594 175.043 174.700 -0.418 0.000 0.998 185 T CA -0.799 61.060 62.100 -0.400 0.000 0.967 185 T CB 1.617 70.055 68.868 -0.716 0.000 0.954 185 T HN 0.414 nan 8.240 nan 0.000 0.441 186 K N 2.584 122.779 120.400 -0.342 0.000 2.044 186 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 186 K C 1.006 177.463 176.600 -0.238 0.000 1.049 186 K CA 1.020 57.159 56.287 -0.245 0.000 0.945 186 K CB 0.233 32.596 32.500 -0.228 0.000 0.724 186 K HN 0.781 nan 8.250 nan 0.000 0.440 187 T N -3.124 111.232 114.554 -0.329 0.000 2.843 187 T HA 0.517 4.867 4.350 -0.000 0.000 0.302 187 T C -0.906 173.486 174.700 -0.515 0.000 1.232 187 T CA -0.937 61.005 62.100 -0.263 0.000 1.009 187 T CB 0.806 69.649 68.868 -0.041 0.000 1.254 187 T HN -0.089 nan 8.240 nan 0.000 0.504 188 F N 0.787 120.647 119.950 -0.151 0.000 2.436 188 F HA 0.665 5.192 4.527 -0.000 0.000 0.340 188 F C 0.121 175.884 175.800 -0.061 0.000 1.113 188 F CA -1.086 56.830 58.000 -0.139 0.000 1.022 188 F CB 1.541 40.462 39.000 -0.131 0.000 1.128 188 F HN 0.434 nan 8.300 nan 0.000 0.466 189 I N 3.289 123.921 120.570 0.104 0.000 2.377 189 I HA 0.740 4.910 4.170 -0.000 0.000 0.293 189 I C -0.147 176.032 176.117 0.105 0.000 0.987 189 I CA -0.504 60.843 61.300 0.077 0.000 1.185 189 I CB 1.508 39.524 38.000 0.028 0.000 1.341 189 I HN 0.692 nan 8.210 nan 0.000 0.455 190 A N 3.963 126.840 122.820 0.094 0.000 2.530 190 A HA 0.931 5.251 4.320 -0.000 0.000 0.288 190 A C -0.053 177.574 177.584 0.072 0.000 1.172 190 A CA -0.171 51.922 52.037 0.093 0.000 0.733 190 A CB 1.251 20.311 19.000 0.100 0.000 1.320 190 A HN 0.750 nan 8.150 nan 0.000 0.419 191 G N -0.748 108.094 108.800 0.069 0.000 3.374 191 G HA2 0.330 4.290 3.960 -0.000 0.000 0.200 191 G HA3 0.330 4.290 3.960 -0.000 0.000 0.200 191 G C 0.673 175.604 174.900 0.051 0.000 1.801 191 G CA -0.107 45.025 45.100 0.053 0.000 0.842 191 G HN 0.636 nan 8.290 nan 0.000 0.688 192 R N 0.425 120.954 120.500 0.048 0.000 2.237 192 R HA 0.040 4.380 4.340 -0.000 0.000 0.219 192 R C 2.643 178.977 176.300 0.058 0.000 1.080 192 R CA 0.830 56.958 56.100 0.047 0.000 0.995 192 R CB -0.277 30.046 30.300 0.039 0.000 0.875 192 R HN 0.358 nan 8.270 nan 0.000 0.462 193 A N 0.960 123.818 122.820 0.063 0.000 2.076 193 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 193 A C 1.883 179.517 177.584 0.083 0.000 1.160 193 A CA 1.142 53.220 52.037 0.067 0.000 0.653 193 A CB -0.283 18.758 19.000 0.070 0.000 0.801 193 A HN 0.232 nan 8.150 nan 0.000 0.455 194 L N -1.659 119.625 121.223 0.101 0.000 2.592 194 L HA 0.275 4.615 4.340 -0.000 0.000 0.227 194 L C 1.252 178.251 176.870 0.214 0.000 1.127 194 L CA 0.160 55.096 54.840 0.161 0.000 0.884 194 L CB -0.150 41.998 42.059 0.148 0.000 1.065 194 L HN 0.447 nan 8.230 nan 0.000 0.457 195 A N -0.876 122.025 122.820 0.135 0.000 2.468 195 A HA 0.821 5.141 4.320 -0.000 0.000 0.277 195 A C 0.541 178.188 177.584 0.104 0.000 1.203 195 A CA 0.111 52.227 52.037 0.131 0.000 0.932 195 A CB 0.224 19.263 19.000 0.065 0.000 1.438 195 A HN 0.218 nan 8.150 nan 0.000 0.468 196 G N -2.081 106.770 108.800 0.084 0.000 2.697 196 G HA2 0.217 4.177 3.960 -0.000 0.000 0.240 196 G HA3 0.217 4.177 3.960 -0.000 0.000 0.240 196 G C 1.102 176.033 174.900 0.052 0.000 1.346 196 G CA 0.880 46.016 45.100 0.059 0.000 0.887 196 G HN 2.137 nan 8.290 nan 0.000 0.569 197 A N -1.414 121.426 122.820 0.032 0.000 1.917 197 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 197 A C 2.083 179.667 177.584 0.001 0.000 1.182 197 A CA 2.777 54.824 52.037 0.017 0.000 0.633 197 A CB -0.316 18.691 19.000 0.013 0.000 0.819 197 A HN 0.846 nan 8.150 nan 0.000 0.448 198 E N -1.001 119.202 120.200 0.005 0.000 2.481 198 E HA 0.219 4.569 4.350 -0.000 0.000 0.198 198 E C 1.799 178.381 176.600 -0.030 0.000 1.027 198 E CA 0.497 56.888 56.400 -0.014 0.000 0.900 198 E CB -0.251 29.450 29.700 0.001 0.000 0.993 198 E HN 0.460 nan 8.360 nan 0.000 0.482 199 G N 0.738 109.538 108.800 0.000 0.000 2.446 199 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 199 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 199 G C 1.501 176.289 174.900 -0.187 0.000 1.168 199 G CA 0.927 46.051 45.100 0.040 0.000 0.771 199 G HN 0.328 nan 8.290 nan 0.000 0.551 200 Q N -0.465 119.032 119.800 -0.505 0.000 2.084 200 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 200 Q C 2.570 178.295 176.000 -0.458 0.000 0.978 200 Q CA 1.666 56.842 55.803 -1.044 0.000 0.844 200 Q CB -0.205 28.033 28.738 -0.833 0.000 0.898 200 Q HN 0.651 nan 8.270 nan 0.000 0.426 201 Q N -0.800 118.850 119.800 -0.249 0.000 2.084 201 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 201 Q C 1.809 177.759 176.000 -0.085 0.000 0.978 201 Q CA 1.882 57.606 55.803 -0.131 0.000 0.844 201 Q CB 0.094 28.781 28.738 -0.085 0.000 0.898 201 Q HN 0.400 nan 8.270 nan 0.000 0.426 202 T N 0.418 114.932 114.554 -0.068 0.000 2.708 202 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 202 T C 1.760 176.458 174.700 -0.004 0.000 1.037 202 T CA 1.214 63.304 62.100 -0.016 0.000 1.146 202 T CB -0.409 68.468 68.868 0.015 0.000 0.865 202 T HN 0.460 nan 8.240 nan 0.000 0.435 203 A N 1.579 124.393 122.820 -0.011 0.000 1.883 203 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 203 A C 2.648 180.243 177.584 0.018 0.000 1.186 203 A CA 2.076 54.140 52.037 0.046 0.000 0.624 203 A CB -1.188 17.897 19.000 0.142 0.000 0.822 203 A HN 0.524 nan 8.150 nan 0.000 0.444 204 A N -0.390 122.411 122.820 -0.032 0.000 1.902 204 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 204 A C 2.496 180.080 177.584 0.000 0.000 1.181 204 A CA 2.096 54.122 52.037 -0.018 0.000 0.623 204 A CB -0.956 18.015 19.000 -0.048 0.000 0.818 204 A HN 1.080 nan 8.150 nan 0.000 0.443 205 A N -0.248 122.570 122.820 -0.003 0.000 1.898 205 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 205 A C 2.152 179.750 177.584 0.024 0.000 1.181 205 A CA 1.378 53.422 52.037 0.011 0.000 0.620 205 A CB -0.591 18.416 19.000 0.011 0.000 0.819 205 A HN 0.463 nan 8.150 nan 0.000 0.442 206 L N -0.928 120.306 121.223 0.018 0.000 2.012 206 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 206 L C 2.875 179.764 176.870 0.033 0.000 1.073 206 L CA 1.730 56.573 54.840 0.004 0.000 0.748 206 L CB -0.504 41.549 42.059 -0.010 0.000 0.891 206 L HN 0.340 nan 8.230 nan 0.000 0.431 207 R N -0.231 120.297 120.500 0.046 0.000 2.096 207 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 207 R C 2.235 178.577 176.300 0.069 0.000 1.127 207 R CA 1.502 57.641 56.100 0.065 0.000 0.968 207 R CB -0.325 30.009 30.300 0.056 0.000 0.861 207 R HN 0.441 nan 8.270 nan 0.000 0.440 208 E N 0.586 120.814 120.200 0.047 0.000 2.085 208 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 208 E C 1.814 178.441 176.600 0.045 0.000 0.994 208 E CA 1.167 57.587 56.400 0.033 0.000 0.801 208 E CB 0.220 29.929 29.700 0.017 0.000 0.743 208 E HN 0.238 nan 8.360 nan 0.000 0.453 209 Q N 0.236 120.090 119.800 0.091 0.000 2.083 209 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 209 Q C 2.423 178.600 176.000 0.295 0.000 0.969 209 Q CA 0.888 56.793 55.803 0.171 0.000 0.838 209 Q CB -0.188 28.694 28.738 0.241 0.000 0.900 209 Q HN 0.455 nan 8.270 nan 0.000 0.436 210 I N 1.549 122.304 120.570 0.308 0.000 2.208 210 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 210 I C 1.413 177.791 176.117 0.435 0.000 1.097 210 I CA 1.274 62.871 61.300 0.496 0.000 1.363 210 I CB -0.254 37.907 38.000 0.269 0.000 1.051 210 I HN 0.083 nan 8.210 nan 0.000 0.413 211 D N 0.558 121.077 120.400 0.198 0.000 2.264 211 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 211 D C 2.256 178.555 176.300 -0.002 0.000 0.966 211 D CA 0.862 54.930 54.000 0.113 0.000 0.864 211 D CB -0.164 40.667 40.800 0.052 0.000 0.933 211 D HN 0.353 nan 8.370 nan 0.000 0.499 212 R N -0.738 119.660 120.500 -0.170 0.000 2.148 212 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 212 R C 1.179 177.116 176.300 -0.606 0.000 1.088 212 R CA 0.761 56.539 56.100 -0.536 0.000 0.985 212 R CB 0.001 29.677 30.300 -1.040 0.000 0.880 212 R HN 0.202 nan 8.270 nan 0.000 0.451 213 F N -2.320 117.648 119.950 0.029 0.000 2.752 213 F HA 0.238 4.765 4.527 -0.000 0.000 0.310 213 F C 0.423 175.977 175.800 -0.410 0.000 1.097 213 F CA -0.588 57.255 58.000 -0.261 0.000 1.238 213 F CB 0.561 39.255 39.000 -0.509 0.000 1.061 213 F HN -0.065 nan 8.300 nan 0.000 0.591 214 W N 2.600 124.016 121.300 0.194 0.000 2.471 214 W HA 0.381 5.041 4.660 -0.000 0.000 0.318 214 W C -1.995 174.570 176.519 0.078 0.000 1.034 214 W CA -2.085 55.342 57.345 0.136 0.000 1.224 214 W CB 0.779 30.325 29.460 0.143 0.000 1.335 214 W HN -0.249 nan 8.180 nan 0.000 0.452 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.181 63.100 0.136 0.000 0.800 215 P CB 0.000 31.771 31.700 0.119 0.000 0.726