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 1icv_1_C DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKXLDASHV VVFCAKTAXD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADXHRKD LHDDAEWXAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 I N 0.415 120.975 120.570 -0.015 0.000 2.439 3 I HA -0.085 4.085 4.170 0.000 0.000 0.251 3 I C 1.798 177.906 176.117 -0.015 0.000 1.139 3 I CA 0.468 61.758 61.300 -0.018 0.000 1.438 3 I CB -0.582 37.408 38.000 -0.017 0.000 1.085 3 I HN 0.418 nan 8.210 nan 0.000 0.427 4 I N 0.145 120.708 120.570 -0.011 0.000 2.315 4 I HA -0.205 3.965 4.170 0.000 0.000 0.248 4 I C 2.577 178.688 176.117 -0.009 0.000 1.117 4 I CA 0.975 62.270 61.300 -0.009 0.000 1.404 4 I CB -1.432 36.564 38.000 -0.006 0.000 1.071 4 I HN 0.120 nan 8.210 nan 0.000 0.419 5 S N 0.786 116.480 115.700 -0.009 0.000 2.368 5 S HA -0.113 4.357 4.470 0.000 0.000 0.225 5 S C 2.272 176.866 174.600 -0.009 0.000 1.030 5 S CA 1.122 59.317 58.200 -0.009 0.000 0.999 5 S CB -0.330 62.865 63.200 -0.008 0.000 0.844 5 S HN 0.254 nan 8.310 nan 0.000 0.459 6 V N 2.098 122.004 119.914 -0.013 0.000 2.332 6 V HA -0.237 3.883 4.120 0.000 0.000 0.248 6 V C 2.633 178.716 176.094 -0.017 0.000 1.055 6 V CA 1.756 64.046 62.300 -0.018 0.000 1.038 6 V CB -1.262 30.544 31.823 -0.028 0.000 0.651 6 V HN 0.549 nan 8.190 nan 0.000 0.450 7 A N -0.335 122.476 122.820 -0.016 0.000 1.902 7 A HA -0.115 4.205 4.320 0.000 0.000 0.217 7 A C 2.176 179.756 177.584 -0.008 0.000 1.181 7 A CA 1.692 53.721 52.037 -0.013 0.000 0.623 7 A CB -0.468 18.526 19.000 -0.010 0.000 0.818 7 A HN 0.523 nan 8.150 nan 0.000 0.443 8 L N -1.490 119.729 121.223 -0.006 0.000 2.313 8 L HA -0.030 4.310 4.340 0.000 0.000 0.214 8 L C 2.184 179.052 176.870 -0.004 0.000 1.119 8 L CA 1.026 55.863 54.840 -0.005 0.000 0.809 8 L CB -0.175 41.880 42.059 -0.006 0.000 0.933 8 L HN 0.326 nan 8.230 nan 0.000 0.449 9 K N 0.135 120.534 120.400 -0.001 0.000 2.354 9 K HA 0.080 4.400 4.320 0.000 0.000 0.194 9 K C 0.641 177.262 176.600 0.036 0.000 1.045 9 K CA -0.256 56.034 56.287 0.005 0.000 1.026 9 K CB 0.419 32.920 32.500 0.002 0.000 0.866 9 K HN 0.302 nan 8.250 nan 0.000 0.530 10 R N 1.840 122.356 120.500 0.027 0.000 2.774 10 R HA 0.083 4.423 4.340 0.000 0.000 0.269 10 R C 0.038 176.386 176.300 0.080 0.000 1.068 10 R CA -0.028 56.090 56.100 0.031 0.000 1.180 10 R CB 0.141 30.421 30.300 -0.034 0.000 1.077 10 R HN 0.074 nan 8.270 nan 0.000 0.513 11 H N -2.000 117.012 119.070 -0.096 0.000 2.981 11 H HA 0.248 4.805 4.556 0.000 0.000 0.327 11 H C -1.582 173.674 175.328 -0.120 0.000 1.342 11 H CA -1.051 54.930 56.048 -0.111 0.000 1.123 11 H CB 1.113 30.786 29.762 -0.149 0.000 1.851 11 H HN 0.563 nan 8.280 nan 0.000 0.531 12 S N 1.446 117.035 115.700 -0.185 0.000 2.422 12 S HA 0.169 4.639 4.470 0.000 0.000 0.283 12 S C -0.091 174.330 174.600 -0.298 0.000 1.163 12 S CA -0.285 57.782 58.200 -0.222 0.000 1.054 12 S CB 0.041 63.192 63.200 -0.082 0.000 0.967 12 S HN 0.509 nan 8.310 nan 0.000 0.499 13 T N 4.925 119.179 114.554 -0.500 0.000 2.853 13 T HA 0.071 4.422 4.350 0.000 0.000 0.298 13 T C 1.262 175.708 174.700 -0.423 0.000 0.978 13 T CA -0.179 61.607 62.100 -0.525 0.000 1.152 13 T CB 0.368 68.729 68.868 -0.844 0.000 0.914 13 T HN 0.384 nan 8.240 nan 0.000 0.539 14 K N 1.386 121.544 120.400 -0.403 0.000 2.356 14 K HA 0.342 4.662 4.320 0.000 0.000 0.195 14 K C 0.536 177.009 176.600 -0.212 0.000 1.037 14 K CA 0.145 56.222 56.287 -0.350 0.000 1.014 14 K CB 0.597 32.674 32.500 -0.705 0.000 0.815 14 K HN 0.661 nan 8.250 nan 0.000 0.507 15 A N 0.746 123.397 122.820 -0.282 0.000 2.513 15 A HA 0.624 4.944 4.320 0.000 0.000 0.296 15 A C -1.330 176.142 177.584 -0.187 0.000 1.052 15 A CA -0.743 51.234 52.037 -0.100 0.000 0.714 15 A CB 0.608 19.610 19.000 0.003 0.000 1.279 15 A HN 0.005 nan 8.150 nan 0.000 0.397 16 F N 1.027 121.019 119.950 0.070 0.000 2.432 16 F HA 0.434 4.961 4.527 0.000 0.000 0.329 16 F C 0.654 176.491 175.800 0.063 0.000 1.076 16 F CA -0.322 57.722 58.000 0.072 0.000 1.018 16 F CB 1.295 40.327 39.000 0.053 0.000 1.201 16 F HN 0.576 nan 8.300 nan 0.000 0.489 17 D N 1.559 122.111 120.400 0.253 0.000 2.336 17 D HA 0.222 4.862 4.640 0.000 0.000 0.249 17 D C 0.756 177.146 176.300 0.150 0.000 1.213 17 D CA 0.058 54.146 54.000 0.147 0.000 0.870 17 D CB 1.535 42.387 40.800 0.087 0.000 1.076 17 D HN 0.660 nan 8.370 nan 0.000 0.483 18 A N 3.116 126.005 122.820 0.116 0.000 2.178 18 A HA -0.140 4.180 4.320 0.000 0.000 0.218 18 A C 1.918 179.539 177.584 0.062 0.000 1.157 18 A CA 1.547 53.635 52.037 0.085 0.000 0.689 18 A CB -0.205 18.837 19.000 0.068 0.000 0.787 18 A HN 0.563 nan 8.150 nan 0.000 0.465 19 S N -1.350 114.386 115.700 0.060 0.000 2.517 19 S HA 0.193 4.663 4.470 0.000 0.000 0.214 19 S C 0.543 175.173 174.600 0.049 0.000 0.991 19 S CA -0.225 58.000 58.200 0.042 0.000 0.906 19 S CB -0.003 63.213 63.200 0.026 0.000 0.789 19 S HN 0.433 nan 8.310 nan 0.000 0.513 20 K N 2.088 122.536 120.400 0.080 0.000 2.253 20 K HA 0.402 4.723 4.320 0.000 0.000 0.277 20 K C -0.584 176.117 176.600 0.167 0.000 1.053 20 K CA -0.533 55.820 56.287 0.110 0.000 0.892 20 K CB 0.866 33.440 32.500 0.123 0.000 1.102 20 K HN 0.074 nan 8.250 nan 0.000 0.469 21 K N 2.218 122.699 120.400 0.135 0.000 2.185 21 K HA 0.377 4.697 4.320 0.000 0.000 0.240 21 K C -0.102 176.591 176.600 0.153 0.000 0.983 21 K CA -1.147 55.224 56.287 0.140 0.000 0.873 21 K CB 1.183 33.744 32.500 0.101 0.000 1.118 21 K HN 0.234 nan 8.250 nan 0.000 0.441 22 L N 1.308 122.610 121.223 0.132 0.000 2.439 22 L HA 0.100 4.441 4.340 0.000 0.000 0.269 22 L C 0.960 177.851 176.870 0.036 0.000 1.179 22 L CA 0.418 55.278 54.840 0.033 0.000 0.828 22 L CB 0.351 42.306 42.059 -0.173 0.000 1.106 22 L HN 0.758 nan 8.230 nan 0.000 0.467 23 T N 0.597 115.160 114.554 0.016 0.000 2.898 23 T HA 0.193 4.543 4.350 0.000 0.000 0.301 23 T C -1.609 173.083 174.700 -0.013 0.000 1.049 23 T CA -1.287 60.819 62.100 0.010 0.000 1.095 23 T CB 0.715 69.585 68.868 0.003 0.000 0.976 23 T HN 0.565 nan 8.240 nan 0.000 0.539 24 P HA -0.169 nan 4.420 nan 0.000 0.218 24 P C 1.211 178.494 177.300 -0.028 0.000 1.146 24 P CA 1.241 64.339 63.100 -0.004 0.000 0.813 24 P CB 0.229 31.933 31.700 0.007 0.000 0.778 25 E N 0.879 121.061 120.200 -0.030 0.000 2.072 25 E HA -0.179 4.171 4.350 0.000 0.000 0.190 25 E C 2.247 178.810 176.600 -0.061 0.000 0.982 25 E CA 1.452 57.829 56.400 -0.039 0.000 0.803 25 E CB -0.864 28.818 29.700 -0.031 0.000 0.755 25 E HN 0.259 nan 8.360 nan 0.000 0.453 26 Q N -0.254 119.502 119.800 -0.074 0.000 2.119 26 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 26 Q C 2.182 178.086 176.000 -0.160 0.000 0.972 26 Q CA 1.343 57.082 55.803 -0.107 0.000 0.847 26 Q CB -0.217 28.459 28.738 -0.103 0.000 0.903 26 Q HN 0.395 nan 8.270 nan 0.000 0.433 27 A N 0.863 123.566 122.820 -0.195 0.000 1.972 27 A HA -0.214 4.106 4.320 0.000 0.000 0.219 27 A C 1.873 179.374 177.584 -0.140 0.000 1.169 27 A CA 1.556 53.429 52.037 -0.273 0.000 0.635 27 A CB -0.229 18.637 19.000 -0.224 0.000 0.810 27 A HN 0.186 nan 8.150 nan 0.000 0.446 28 E N -0.285 119.863 120.200 -0.088 0.000 2.170 28 E HA -0.057 4.293 4.350 0.000 0.000 0.191 28 E C 2.140 178.705 176.600 -0.059 0.000 0.981 28 E CA 0.977 57.343 56.400 -0.056 0.000 0.830 28 E CB -0.196 29.481 29.700 -0.038 0.000 0.775 28 E HN 0.718 nan 8.360 nan 0.000 0.470 29 Q N -0.158 119.597 119.800 -0.075 0.000 2.079 29 Q HA -0.083 4.258 4.340 0.000 0.000 0.200 29 Q C 2.374 178.334 176.000 -0.066 0.000 0.974 29 Q CA 1.631 57.390 55.803 -0.073 0.000 0.840 29 Q CB -0.280 28.406 28.738 -0.087 0.000 0.898 29 Q HN 0.521 nan 8.270 nan 0.000 0.430 30 I N -1.600 118.927 120.570 -0.071 0.000 2.493 30 I HA -0.203 3.967 4.170 0.000 0.000 0.254 30 I C 1.728 177.859 176.117 0.024 0.000 1.160 30 I CA 1.328 62.642 61.300 0.023 0.000 1.445 30 I CB -0.180 37.861 38.000 0.068 0.000 1.086 30 I HN -0.033 nan 8.210 nan 0.000 0.433 31 K N 0.889 121.247 120.400 -0.070 0.000 2.155 31 K HA -0.046 4.274 4.320 0.000 0.000 0.203 31 K C 2.113 178.658 176.600 -0.092 0.000 1.052 31 K CA 1.751 57.957 56.287 -0.134 0.000 0.948 31 K CB -0.213 32.227 32.500 -0.099 0.000 0.728 31 K HN 0.358 nan 8.250 nan 0.000 0.448 32 T N 1.848 116.396 114.554 -0.010 0.000 2.777 32 T HA -0.103 4.247 4.350 0.000 0.000 0.266 32 T C 1.667 176.436 174.700 0.115 0.000 1.040 32 T CA 0.783 62.942 62.100 0.099 0.000 1.141 32 T CB -0.115 68.769 68.868 0.027 0.000 0.868 32 T HN -0.006 nan 8.240 nan 0.000 0.444 33 L N 0.889 122.129 121.223 0.029 0.000 2.042 33 L HA -0.038 4.302 4.340 0.000 0.000 0.210 33 L C 2.147 178.998 176.870 -0.033 0.000 1.076 33 L CA 1.453 56.319 54.840 0.044 0.000 0.749 33 L CB -1.063 41.041 42.059 0.074 0.000 0.893 33 L HN 0.208 nan 8.230 nan 0.000 0.432 34 L N -0.979 120.096 121.223 -0.248 0.000 2.056 34 L HA -0.207 4.133 4.340 0.000 0.000 0.207 34 L C 2.577 179.055 176.870 -0.653 0.000 1.078 34 L CA 1.592 55.952 54.840 -0.801 0.000 0.749 34 L CB -1.153 40.030 42.059 -1.461 0.000 0.901 34 L HN 0.482 nan 8.230 nan 0.000 0.433 35 Q N -1.391 118.230 119.800 -0.298 0.000 2.046 35 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 35 Q C 1.250 177.189 176.000 -0.102 0.000 0.975 35 Q CA 1.514 57.241 55.803 -0.126 0.000 0.836 35 Q CB -0.094 28.573 28.738 -0.117 0.000 0.896 35 Q HN 0.499 nan 8.270 nan 0.000 0.428 36 Y N 0.656 120.959 120.300 0.005 0.000 2.537 36 Y HA 0.207 4.757 4.550 0.000 0.000 0.303 36 Y C 0.519 176.466 175.900 0.079 0.000 1.176 36 Y CA -0.176 57.959 58.100 0.058 0.000 1.273 36 Y CB 0.390 38.865 38.460 0.024 0.000 1.110 36 Y HN -0.007 nan 8.280 nan 0.000 0.518 37 S N 2.430 118.225 115.700 0.158 0.000 2.576 37 S HA 0.249 4.720 4.470 0.000 0.000 0.276 37 S C -2.065 172.722 174.600 0.312 0.000 1.339 37 S CA -1.374 56.922 58.200 0.160 0.000 1.039 37 S CB 0.570 63.770 63.200 -0.001 0.000 0.902 37 S HN 0.109 nan 8.310 nan 0.000 0.516 38 P HA 0.397 nan 4.420 nan 0.000 0.277 38 P C -1.262 176.231 177.300 0.323 0.000 1.271 38 P CA -0.491 62.760 63.100 0.250 0.000 0.795 38 P CB 0.947 32.746 31.700 0.164 0.000 1.101 39 S N -2.198 113.615 115.700 0.188 0.000 2.558 39 S HA 0.251 4.721 4.470 0.000 0.000 0.277 39 S C -0.545 174.054 174.600 -0.001 0.000 1.143 39 S CA -0.857 57.388 58.200 0.075 0.000 0.865 39 S CB 0.539 63.663 63.200 -0.125 0.000 1.102 39 S HN 0.445 nan 8.310 nan 0.000 0.454 40 S N 2.246 117.923 115.700 -0.037 0.000 2.593 40 S HA 0.293 4.763 4.470 0.000 0.000 0.300 40 S C 1.471 176.107 174.600 0.061 0.000 1.267 40 S CA 1.349 59.577 58.200 0.047 0.000 1.065 40 S CB -0.859 62.445 63.200 0.173 0.000 0.807 40 S HN 2.478 nan 8.310 nan 0.000 0.499 41 T N 1.909 116.533 114.554 0.116 0.000 4.881 41 T HA -0.355 3.995 4.350 0.000 0.000 0.318 41 T C 0.369 175.126 174.700 0.097 0.000 1.054 41 T CA 1.765 63.955 62.100 0.150 0.000 2.138 41 T CB -2.673 66.359 68.868 0.274 0.000 2.039 41 T HN 1.431 nan 8.240 nan 0.000 0.926 42 N N -0.271 118.453 118.700 0.041 0.000 2.725 42 N HA -0.249 4.491 4.740 0.000 0.000 0.249 42 N C 1.068 176.551 175.510 -0.045 0.000 1.103 42 N CA 2.035 55.091 53.050 0.011 0.000 0.707 42 N CB -1.493 37.022 38.487 0.047 0.000 1.043 42 N HN 1.216 nan 8.380 nan 0.000 0.553 43 S N -0.775 114.864 115.700 -0.101 0.000 2.419 43 S HA -0.200 4.270 4.470 0.000 0.000 0.233 43 S C 0.731 175.209 174.600 -0.203 0.000 1.016 43 S CA 1.224 59.360 58.200 -0.107 0.000 0.974 43 S CB -0.321 62.742 63.200 -0.229 0.000 0.786 43 S HN 0.560 nan 8.310 nan 0.000 0.492 44 Q N 1.261 120.691 119.800 -0.616 0.000 2.423 44 Q HA -0.114 4.226 4.340 0.000 0.000 0.332 44 Q C -2.280 173.054 176.000 -1.109 0.000 1.355 44 Q CA 0.495 55.504 55.803 -1.323 0.000 0.947 44 Q CB -1.669 26.818 28.738 -0.419 0.000 1.189 44 Q HN 0.596 nan 8.270 nan 0.000 0.418 45 P HA 0.037 nan 4.420 nan 0.000 0.218 45 P C -0.944 176.140 177.300 -0.360 0.000 1.793 45 P CA 0.340 63.066 63.100 -0.623 0.000 0.941 45 P CB -0.707 30.678 31.700 -0.525 0.000 1.919 46 W N -0.204 121.025 121.300 -0.120 0.000 3.018 46 W HA 0.696 5.357 4.660 0.000 0.000 0.352 46 W C -1.750 174.483 176.519 -0.476 0.000 1.230 46 W CA -1.384 55.804 57.345 -0.263 0.000 1.162 46 W CB 0.196 29.451 29.460 -0.341 0.000 1.483 46 W HN 0.038 nan 8.180 nan 0.000 0.584 47 H N -0.252 118.452 119.070 -0.610 0.000 2.974 47 H HA 0.672 5.228 4.556 0.000 0.000 0.366 47 H C -1.938 172.742 175.328 -1.079 0.000 1.155 47 H CA -1.151 54.346 56.048 -0.918 0.000 1.186 47 H CB 1.493 30.520 29.762 -1.223 0.000 1.799 47 H HN 0.290 nan 8.280 nan 0.000 0.541 48 F N 3.920 123.353 119.950 -0.863 0.000 2.532 48 F HA 0.413 4.940 4.527 0.000 0.000 0.321 48 F C -0.640 174.787 175.800 -0.622 0.000 1.089 48 F CA -1.119 56.452 58.000 -0.716 0.000 0.926 48 F CB 1.532 40.066 39.000 -0.777 0.000 1.168 48 F HN 0.415 nan 8.300 nan 0.000 0.459 49 I N 3.062 123.435 120.570 -0.329 0.000 2.410 49 I HA 0.622 4.792 4.170 0.000 0.000 0.286 49 I C -1.550 174.389 176.117 -0.298 0.000 1.009 49 I CA -0.781 60.322 61.300 -0.329 0.000 1.111 49 I CB 1.318 39.002 38.000 -0.525 0.000 1.262 49 I HN 0.284 nan 8.210 nan 0.000 0.443 50 V N 8.169 127.952 119.914 -0.217 0.000 2.318 50 V HA 0.729 4.849 4.120 0.000 0.000 0.271 50 V C 0.632 176.655 176.094 -0.119 0.000 1.030 50 V CA -0.389 61.812 62.300 -0.165 0.000 0.844 50 V CB 0.657 32.413 31.823 -0.113 0.000 1.015 50 V HN 0.914 nan 8.190 nan 0.000 0.460 51 A N 3.819 126.560 122.820 -0.132 0.000 2.276 51 A HA 0.648 4.969 4.320 0.000 0.000 0.300 51 A C 0.884 178.349 177.584 -0.199 0.000 1.235 51 A CA 0.200 52.168 52.037 -0.115 0.000 0.867 51 A CB 0.834 19.791 19.000 -0.071 0.000 1.137 51 A HN 1.024 nan 8.150 nan 0.000 0.527 52 S N 0.712 116.262 115.700 -0.250 0.000 2.649 52 S HA 0.124 4.594 4.470 0.000 0.000 0.246 52 S C 0.732 175.180 174.600 -0.253 0.000 1.057 52 S CA 0.580 58.515 58.200 -0.443 0.000 1.051 52 S CB -0.486 62.246 63.200 -0.780 0.000 1.018 52 S HN 1.119 nan 8.310 nan 0.000 0.569 53 T N 1.020 115.487 114.554 -0.144 0.000 2.922 53 T HA 0.423 4.773 4.350 0.000 0.000 0.285 53 T C 1.044 175.704 174.700 -0.067 0.000 1.005 53 T CA -0.127 61.920 62.100 -0.088 0.000 1.061 53 T CB 1.501 70.337 68.868 -0.053 0.000 1.007 53 T HN 0.396 nan 8.240 nan 0.000 0.502 54 E N 0.668 120.839 120.200 -0.048 0.000 2.160 54 E HA -0.250 4.100 4.350 0.000 0.000 0.195 54 E C 1.696 178.282 176.600 -0.024 0.000 0.991 54 E CA 1.033 57.413 56.400 -0.034 0.000 0.810 54 E CB -0.147 29.540 29.700 -0.022 0.000 0.742 54 E HN 0.772 nan 8.360 nan 0.000 0.466 55 E N 1.438 121.625 120.200 -0.022 0.000 2.051 55 E HA -0.148 4.202 4.350 0.000 0.000 0.192 55 E C 2.197 178.793 176.600 -0.008 0.000 0.991 55 E CA 1.603 57.993 56.400 -0.017 0.000 0.799 55 E CB -0.417 29.273 29.700 -0.017 0.000 0.748 55 E HN 0.377 nan 8.360 nan 0.000 0.449 56 G N 0.926 109.726 108.800 -0.001 0.000 2.408 56 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 56 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 56 G C 1.720 176.649 174.900 0.048 0.000 1.150 56 G CA 0.821 45.945 45.100 0.040 0.000 0.776 56 G HN 0.238 nan 8.290 nan 0.000 0.542 57 K N 0.445 120.841 120.400 -0.007 0.000 2.148 57 K HA 0.177 4.498 4.320 0.000 0.000 0.204 57 K C 2.813 179.416 176.600 0.006 0.000 1.050 57 K CA 0.841 57.117 56.287 -0.018 0.000 0.942 57 K CB -0.100 32.367 32.500 -0.056 0.000 0.724 57 K HN 0.257 nan 8.250 nan 0.000 0.446 58 A N 1.269 124.092 122.820 0.005 0.000 1.968 58 A HA -0.124 4.196 4.320 0.000 0.000 0.217 58 A C 1.918 179.510 177.584 0.014 0.000 1.169 58 A CA 1.048 53.090 52.037 0.008 0.000 0.638 58 A CB -0.260 18.738 19.000 -0.002 0.000 0.812 58 A HN 0.172 nan 8.150 nan 0.000 0.446 59 R N -0.532 119.976 120.500 0.014 0.000 2.096 59 R HA -0.096 4.244 4.340 0.000 0.000 0.235 59 R C 1.921 178.275 176.300 0.090 0.000 1.127 59 R CA 1.587 57.673 56.100 -0.023 0.000 0.968 59 R CB -0.450 29.782 30.300 -0.114 0.000 0.861 59 R HN 0.433 nan 8.270 nan 0.000 0.440 60 V N 0.474 120.490 119.914 0.170 0.000 2.407 60 V HA -0.065 4.056 4.120 0.000 0.000 0.245 60 V C 2.292 178.422 176.094 0.059 0.000 1.041 60 V CA 1.595 63.987 62.300 0.154 0.000 1.040 60 V CB -0.554 31.297 31.823 0.047 0.000 0.671 60 V HN 0.328 nan 8.190 nan 0.000 0.455 61 A N -0.383 122.462 122.820 0.041 0.000 2.178 61 A HA -0.200 4.120 4.320 0.000 0.000 0.218 61 A C 2.239 179.865 177.584 0.071 0.000 1.157 61 A CA 1.649 53.713 52.037 0.045 0.000 0.689 61 A CB -0.499 18.523 19.000 0.036 0.000 0.787 61 A HN 0.512 nan 8.150 nan 0.000 0.465 62 K N 0.341 120.781 120.400 0.067 0.000 2.217 62 K HA -0.086 4.234 4.320 0.000 0.000 0.202 62 K C 1.997 178.663 176.600 0.111 0.000 1.051 62 K CA 1.203 57.532 56.287 0.070 0.000 0.952 62 K CB -0.067 32.456 32.500 0.039 0.000 0.736 62 K HN 0.648 nan 8.250 nan 0.000 0.453 63 S N -0.638 115.146 115.700 0.141 0.000 2.555 63 S HA 0.016 4.486 4.470 0.000 0.000 0.230 63 S C 1.539 176.309 174.600 0.282 0.000 0.978 63 S CA 0.591 58.921 58.200 0.217 0.000 0.934 63 S CB 0.404 63.765 63.200 0.269 0.000 0.766 63 S HN 0.260 nan 8.310 nan 0.000 0.533 64 A N 0.323 123.284 122.820 0.234 0.000 2.390 64 A HA 0.808 5.128 4.320 0.000 0.000 0.232 64 A C 2.021 179.752 177.584 0.244 0.000 1.233 64 A CA 0.381 52.599 52.037 0.301 0.000 0.907 64 A CB -0.508 18.632 19.000 0.233 0.000 0.967 64 A HN 0.648 nan 8.150 nan 0.000 0.512 65 A N 0.183 123.099 122.820 0.160 0.000 2.070 65 A HA 0.250 4.570 4.320 0.000 0.000 0.220 65 A C 1.927 179.543 177.584 0.054 0.000 1.159 65 A CA 1.506 53.597 52.037 0.090 0.000 0.656 65 A CB -0.882 18.156 19.000 0.064 0.000 0.800 65 A HN 0.601 nan 8.150 nan 0.000 0.453 66 G N 0.271 109.117 108.800 0.078 0.000 2.609 66 G HA2 -0.041 3.919 3.960 0.000 0.000 0.167 66 G HA3 -0.041 3.919 3.960 0.000 0.000 0.167 66 G C 0.401 175.220 174.900 -0.136 0.000 1.668 66 G CA 0.548 45.636 45.100 -0.020 0.000 0.886 66 G HN 0.508 nan 8.290 nan 0.000 0.378 67 N N -0.165 118.322 118.700 -0.355 0.000 2.451 67 N HA 0.299 5.039 4.740 0.000 0.000 0.264 67 N C -0.958 174.213 175.510 -0.566 0.000 1.167 67 N CA -0.083 52.707 53.050 -0.434 0.000 0.898 67 N CB 0.465 38.694 38.487 -0.431 0.000 1.176 67 N HN 0.367 nan 8.380 nan 0.000 0.507 68 Y N -1.406 118.903 120.300 0.015 0.000 2.721 68 Y HA 0.133 4.683 4.550 0.000 0.000 0.251 68 Y C 1.549 177.480 175.900 0.052 0.000 1.136 68 Y CA -0.886 57.255 58.100 0.069 0.000 1.142 68 Y CB -0.306 38.230 38.460 0.126 0.000 1.212 68 Y HN -0.019 nan 8.280 nan 0.000 0.565 69 V N -3.041 116.884 119.914 0.018 0.000 2.546 69 V HA -0.311 3.810 4.120 0.000 0.000 0.254 69 V C 1.802 177.930 176.094 0.057 0.000 1.076 69 V CA 1.817 64.102 62.300 -0.025 0.000 1.087 69 V CB -0.958 30.762 31.823 -0.172 0.000 0.674 69 V HN 0.364 nan 8.190 nan 0.000 0.470 70 F N 1.134 121.175 119.950 0.151 0.000 2.146 70 F HA -0.063 4.464 4.527 0.000 0.000 0.298 70 F C 2.580 178.477 175.800 0.163 0.000 1.096 70 F CA 1.500 59.591 58.000 0.152 0.000 1.275 70 F CB -0.364 38.731 39.000 0.159 0.000 1.008 70 F HN 0.225 nan 8.300 nan 0.000 0.480 71 N N 0.360 119.286 118.700 0.376 0.000 2.309 71 N HA -0.168 4.572 4.740 0.000 0.000 0.182 71 N C 1.661 177.298 175.510 0.212 0.000 1.018 71 N CA 0.829 54.043 53.050 0.274 0.000 0.876 71 N CB -0.420 38.218 38.487 0.251 0.000 0.972 71 N HN 0.441 nan 8.380 nan 0.000 0.434 72 E N 1.526 121.847 120.200 0.201 0.000 2.038 72 E HA -0.148 4.203 4.350 0.000 0.000 0.195 72 E C 1.851 178.531 176.600 0.132 0.000 1.000 72 E CA 0.992 57.479 56.400 0.144 0.000 0.803 72 E CB 0.120 29.892 29.700 0.121 0.000 0.750 72 E HN 0.230 nan 8.360 nan 0.000 0.448 73 R N 0.866 121.464 120.500 0.163 0.000 2.091 73 R HA -0.098 4.242 4.340 0.000 0.000 0.238 73 R C 1.151 177.555 176.300 0.173 0.000 1.136 73 R CA 1.150 57.346 56.100 0.159 0.000 0.959 73 R CB -0.273 30.140 30.300 0.189 0.000 0.856 73 R HN 0.117 nan 8.270 nan 0.000 0.437 77 D N 1.040 121.455 120.400 0.026 0.000 2.194 77 D HA 0.172 4.812 4.640 0.000 0.000 0.204 77 D C 1.180 177.466 176.300 -0.024 0.000 0.964 77 D CA 0.971 55.003 54.000 0.053 0.000 0.846 77 D CB 0.309 41.210 40.800 0.167 0.000 0.962 77 D HN 0.311 nan 8.370 nan 0.000 0.490 78 A N 0.699 123.369 122.820 -0.251 0.000 2.492 78 A HA 0.130 4.450 4.320 0.000 0.000 0.236 78 A C 1.673 179.120 177.584 -0.229 0.000 1.078 78 A CA 0.439 52.158 52.037 -0.531 0.000 0.773 78 A CB 0.593 18.967 19.000 -1.043 0.000 1.023 78 A HN 0.091 nan 8.150 nan 0.000 0.504 79 S N 0.218 115.833 115.700 -0.141 0.000 2.329 79 S HA -0.043 4.427 4.470 0.000 0.000 0.215 79 S C 0.621 175.192 174.600 -0.050 0.000 1.031 79 S CA 1.359 59.561 58.200 0.002 0.000 0.985 79 S CB -0.423 62.868 63.200 0.153 0.000 0.917 79 S HN 0.801 nan 8.310 nan 0.000 0.441 80 H N -0.806 118.177 119.070 -0.145 0.000 2.572 80 H HA 0.675 5.232 4.556 0.000 0.000 0.359 80 H C -1.193 174.039 175.328 -0.159 0.000 1.134 80 H CA -0.504 55.469 56.048 -0.124 0.000 1.187 80 H CB 1.865 31.574 29.762 -0.088 0.000 1.597 80 H HN 0.083 nan 8.280 nan 0.000 0.524 81 V N 3.694 123.563 119.914 -0.075 0.000 2.483 81 V HA 0.308 4.428 4.120 0.000 0.000 0.297 81 V C -0.544 175.464 176.094 -0.142 0.000 1.027 81 V CA -0.804 61.426 62.300 -0.117 0.000 0.855 81 V CB 1.825 33.563 31.823 -0.142 0.000 0.995 81 V HN 0.498 nan 8.190 nan 0.000 0.424 82 V N 5.513 125.333 119.914 -0.157 0.000 2.394 82 V HA 0.450 4.570 4.120 0.000 0.000 0.282 82 V C -0.118 175.827 176.094 -0.248 0.000 1.031 82 V CA -0.587 61.538 62.300 -0.293 0.000 0.881 82 V CB 1.864 33.380 31.823 -0.512 0.000 0.982 82 V HN 0.609 nan 8.190 nan 0.000 0.451 83 V N 5.667 125.392 119.914 -0.314 0.000 2.328 83 V HA 0.416 4.536 4.120 0.000 0.000 0.278 83 V C -0.360 175.611 176.094 -0.205 0.000 1.021 83 V CA -0.417 61.738 62.300 -0.242 0.000 0.838 83 V CB 0.871 32.497 31.823 -0.329 0.000 0.999 83 V HN 0.656 nan 8.190 nan 0.000 0.447 84 F N 3.663 123.511 119.950 -0.169 0.000 2.445 84 F HA 0.415 4.942 4.527 0.000 0.000 0.359 84 F C 0.685 176.438 175.800 -0.078 0.000 1.101 84 F CA -0.094 57.857 58.000 -0.083 0.000 1.177 84 F CB 0.669 39.601 39.000 -0.114 0.000 1.110 84 F HN 0.413 nan 8.300 nan 0.000 0.522 85 C N 2.698 121.997 119.300 -0.001 0.000 2.493 85 C HA 0.901 5.361 4.460 0.000 0.000 0.326 85 C C 0.171 175.223 174.990 0.103 0.000 1.200 85 C CA -0.993 58.048 59.018 0.039 0.000 1.739 85 C CB 0.882 28.594 27.740 -0.048 0.000 2.300 85 C HN 0.910 nan 8.230 nan 0.000 0.500 86 A N 1.890 124.809 122.820 0.164 0.000 2.340 86 A HA 0.695 5.015 4.320 0.000 0.000 0.331 86 A C -0.501 177.155 177.584 0.120 0.000 1.140 86 A CA -0.596 51.528 52.037 0.146 0.000 0.801 86 A CB 0.565 19.635 19.000 0.117 0.000 1.234 86 A HN 0.887 nan 8.150 nan 0.000 0.469 87 K N 0.612 120.990 120.400 -0.037 0.000 2.382 87 K HA 0.216 4.536 4.320 0.000 0.000 0.275 87 K C 1.056 177.529 176.600 -0.211 0.000 1.009 87 K CA 0.639 56.742 56.287 -0.306 0.000 0.970 87 K CB 0.575 32.737 32.500 -0.562 0.000 0.934 87 K HN 0.820 nan 8.250 nan 0.000 0.479 88 T N -1.426 112.988 114.554 -0.233 0.000 3.067 88 T HA 0.237 4.587 4.350 0.000 0.000 0.257 88 T C 0.566 175.198 174.700 -0.114 0.000 1.105 88 T CA 0.093 62.118 62.100 -0.124 0.000 1.104 88 T CB 0.237 69.047 68.868 -0.097 0.000 0.925 88 T HN 0.575 nan 8.240 nan 0.000 0.498 92 D N -0.215 120.234 120.400 0.082 0.000 2.263 92 D HA -0.080 4.560 4.640 0.000 0.000 0.208 92 D C 2.004 178.359 176.300 0.092 0.000 0.971 92 D CA 0.793 54.842 54.000 0.083 0.000 0.867 92 D CB 0.091 40.923 40.800 0.053 0.000 0.929 92 D HN 0.274 nan 8.370 nan 0.000 0.492 93 V N 0.368 120.343 119.914 0.102 0.000 2.358 93 V HA -0.178 3.942 4.120 0.000 0.000 0.246 93 V C 2.149 178.323 176.094 0.133 0.000 1.047 93 V CA 1.139 63.498 62.300 0.099 0.000 1.035 93 V CB -0.363 31.521 31.823 0.101 0.000 0.658 93 V HN 0.400 nan 8.190 nan 0.000 0.452 94 W N 0.284 121.581 121.300 -0.005 0.000 2.418 94 W HA -0.053 4.607 4.660 0.000 0.000 0.292 94 W C 2.069 178.588 176.519 -0.000 0.000 1.213 94 W CA 1.166 58.505 57.345 -0.009 0.000 1.283 94 W CB -0.095 29.346 29.460 -0.032 0.000 1.119 94 W HN 0.244 nan 8.180 nan 0.000 0.542 95 L N 0.673 122.021 121.223 0.207 0.000 2.083 95 L HA -0.240 4.100 4.340 0.000 0.000 0.209 95 L C 2.620 179.514 176.870 0.041 0.000 1.083 95 L CA 1.579 56.497 54.840 0.130 0.000 0.752 95 L CB -0.914 41.229 42.059 0.140 0.000 0.899 95 L HN -0.138 nan 8.230 nan 0.000 0.433 96 K N 0.136 120.553 120.400 0.028 0.000 2.103 96 K HA -0.170 4.150 4.320 0.000 0.000 0.204 96 K C 2.199 178.772 176.600 -0.045 0.000 1.052 96 K CA 0.781 57.070 56.287 0.003 0.000 0.945 96 K CB 0.058 32.564 32.500 0.011 0.000 0.722 96 K HN 0.130 nan 8.250 nan 0.000 0.443 97 L N 1.478 122.632 121.223 -0.115 0.000 2.042 97 L HA -0.151 4.189 4.340 0.000 0.000 0.210 97 L C 2.119 178.844 176.870 -0.242 0.000 1.076 97 L CA 1.499 56.205 54.840 -0.223 0.000 0.749 97 L CB -0.783 41.025 42.059 -0.419 0.000 0.893 97 L HN 0.047 nan 8.230 nan 0.000 0.432 98 V N -1.014 118.743 119.914 -0.262 0.000 2.270 98 V HA -0.223 3.897 4.120 0.000 0.000 0.245 98 V C 2.655 178.734 176.094 -0.026 0.000 1.043 98 V CA 1.507 63.702 62.300 -0.175 0.000 1.014 98 V CB -0.492 31.259 31.823 -0.121 0.000 0.645 98 V HN 0.343 nan 8.190 nan 0.000 0.447 99 V N 0.182 120.121 119.914 0.041 0.000 2.490 99 V HA -0.239 3.881 4.120 0.000 0.000 0.250 99 V C 2.172 178.384 176.094 0.198 0.000 1.061 99 V CA 2.382 64.782 62.300 0.166 0.000 1.064 99 V CB -0.458 31.434 31.823 0.115 0.000 0.670 99 V HN 0.593 nan 8.190 nan 0.000 0.461 100 D N -0.769 119.677 120.400 0.077 0.000 2.144 100 D HA -0.152 4.488 4.640 0.000 0.000 0.200 100 D C 2.097 178.419 176.300 0.036 0.000 0.978 100 D CA 1.332 55.371 54.000 0.065 0.000 0.833 100 D CB -0.163 40.644 40.800 0.012 0.000 0.961 100 D HN 0.490 nan 8.370 nan 0.000 0.470 101 Q N 1.163 120.953 119.800 -0.016 0.000 2.084 101 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 101 Q C 1.743 177.713 176.000 -0.051 0.000 0.978 101 Q CA 1.421 57.196 55.803 -0.048 0.000 0.844 101 Q CB -0.128 28.555 28.738 -0.091 0.000 0.898 101 Q HN 0.305 nan 8.270 nan 0.000 0.426 102 E N -0.163 120.012 120.200 -0.043 0.000 2.153 102 E HA -0.186 4.164 4.350 0.000 0.000 0.194 102 E C 1.409 177.824 176.600 -0.307 0.000 0.988 102 E CA 1.089 57.376 56.400 -0.189 0.000 0.811 102 E CB -0.070 29.508 29.700 -0.204 0.000 0.746 102 E HN 0.445 nan 8.360 nan 0.000 0.466 103 D N 0.543 120.934 120.400 -0.015 0.000 2.097 103 D HA -0.087 4.553 4.640 0.000 0.000 0.197 103 D C 1.891 178.193 176.300 0.004 0.000 0.984 103 D CA 1.388 55.450 54.000 0.103 0.000 0.826 103 D CB -0.052 40.911 40.800 0.271 0.000 0.973 103 D HN 0.103 nan 8.370 nan 0.000 0.460 104 A N 0.366 123.183 122.820 -0.004 0.000 1.972 104 A HA -0.140 4.181 4.320 0.000 0.000 0.219 104 A C 1.768 179.331 177.584 -0.035 0.000 1.169 104 A CA 1.587 53.617 52.037 -0.012 0.000 0.635 104 A CB -0.398 18.595 19.000 -0.012 0.000 0.810 104 A HN 0.171 nan 8.150 nan 0.000 0.446 105 D N -0.992 119.368 120.400 -0.067 0.000 2.363 105 D HA 0.185 4.825 4.640 0.000 0.000 0.226 105 D C 1.267 177.514 176.300 -0.088 0.000 1.020 105 D CA 1.120 55.079 54.000 -0.068 0.000 0.892 105 D CB -0.073 40.684 40.800 -0.072 0.000 0.900 105 D HN 0.619 nan 8.370 nan 0.000 0.531 106 G N 1.604 110.337 108.800 -0.112 0.000 2.149 106 G HA2 -0.342 3.618 3.960 0.000 0.000 0.235 106 G HA3 -0.342 3.618 3.960 0.000 0.000 0.235 106 G C 0.975 175.775 174.900 -0.166 0.000 1.018 106 G CA -0.041 44.998 45.100 -0.101 0.000 0.728 106 G HN 0.339 nan 8.290 nan 0.000 0.508 107 R N -1.020 119.259 120.500 -0.369 0.000 2.276 107 R HA 0.266 4.606 4.340 0.000 0.000 0.196 107 R C 0.255 176.323 176.300 -0.386 0.000 0.961 107 R CA 0.396 56.228 56.100 -0.447 0.000 1.024 107 R CB 0.220 30.136 30.300 -0.640 0.000 0.940 107 R HN 0.459 nan 8.270 nan 0.000 0.480 108 F N -0.345 119.614 119.950 0.015 0.000 2.402 108 F HA 0.357 4.884 4.527 0.000 0.000 0.355 108 F C 1.113 176.920 175.800 0.012 0.000 1.123 108 F CA -1.017 56.991 58.000 0.014 0.000 1.021 108 F CB 1.583 40.591 39.000 0.012 0.000 1.160 108 F HN -0.100 nan 8.300 nan 0.000 0.451 109 A N 2.120 125.056 122.820 0.193 0.000 1.969 109 A HA 0.034 4.354 4.320 0.000 0.000 0.218 109 A C 1.039 178.681 177.584 0.096 0.000 1.169 109 A CA 1.547 53.649 52.037 0.109 0.000 0.635 109 A CB -0.391 18.657 19.000 0.079 0.000 0.810 109 A HN 0.686 nan 8.150 nan 0.000 0.445 110 T N -5.726 108.889 114.554 0.102 0.000 2.883 110 T HA 0.520 4.870 4.350 0.000 0.000 0.301 110 T C -2.471 172.246 174.700 0.029 0.000 1.158 110 T CA -1.207 60.926 62.100 0.056 0.000 1.007 110 T CB 2.094 70.980 68.868 0.031 0.000 1.186 110 T HN -0.066 nan 8.240 nan 0.000 0.499 111 P HA -0.055 nan 4.420 nan 0.000 0.223 111 P C 0.704 177.958 177.300 -0.077 0.000 1.144 111 P CA 1.059 64.139 63.100 -0.033 0.000 0.783 111 P CB 0.270 31.961 31.700 -0.016 0.000 0.771 112 E N 0.737 120.906 120.200 -0.053 0.000 2.046 112 E HA -0.034 4.316 4.350 0.000 0.000 0.190 112 E C 2.382 178.922 176.600 -0.099 0.000 0.982 112 E CA 1.372 57.735 56.400 -0.063 0.000 0.800 112 E CB -1.203 28.477 29.700 -0.032 0.000 0.756 112 E HN 0.168 nan 8.360 nan 0.000 0.449 113 A N 1.237 124.008 122.820 -0.080 0.000 1.972 113 A HA -0.259 4.061 4.320 0.000 0.000 0.219 113 A C 2.080 179.448 177.584 -0.360 0.000 1.169 113 A CA 1.842 53.825 52.037 -0.089 0.000 0.635 113 A CB -0.451 18.584 19.000 0.058 0.000 0.810 113 A HN 0.146 nan 8.150 nan 0.000 0.446 114 K N -0.326 119.729 120.400 -0.575 0.000 2.025 114 K HA -0.037 4.284 4.320 0.000 0.000 0.207 114 K C 2.143 178.382 176.600 -0.602 0.000 1.049 114 K CA 1.160 56.757 56.287 -1.149 0.000 0.933 114 K CB -0.335 31.732 32.500 -0.722 0.000 0.714 114 K HN 0.338 nan 8.250 nan 0.000 0.438 115 A N 1.030 123.663 122.820 -0.311 0.000 1.933 115 A HA -0.075 4.246 4.320 0.000 0.000 0.218 115 A C 2.296 179.795 177.584 -0.141 0.000 1.175 115 A CA 1.756 53.687 52.037 -0.176 0.000 0.628 115 A CB -0.711 18.223 19.000 -0.109 0.000 0.814 115 A HN 0.490 nan 8.150 nan 0.000 0.444 116 A N 0.207 122.940 122.820 -0.145 0.000 1.933 116 A HA -0.206 4.114 4.320 0.000 0.000 0.218 116 A C 2.080 179.628 177.584 -0.060 0.000 1.175 116 A CA 1.683 53.671 52.037 -0.083 0.000 0.628 116 A CB -0.663 18.299 19.000 -0.062 0.000 0.814 116 A HN 0.655 nan 8.150 nan 0.000 0.444 117 N N -0.118 118.507 118.700 -0.124 0.000 2.142 117 N HA -0.202 4.539 4.740 0.000 0.000 0.186 117 N C 1.530 177.046 175.510 0.011 0.000 1.023 117 N CA 1.812 54.849 53.050 -0.022 0.000 0.852 117 N CB -0.232 38.228 38.487 -0.044 0.000 0.998 117 N HN 0.449 nan 8.380 nan 0.000 0.424 118 D N 0.995 121.356 120.400 -0.067 0.000 2.084 118 D HA -0.194 4.447 4.640 0.000 0.000 0.194 118 D C 2.053 178.375 176.300 0.038 0.000 0.990 118 D CA 1.445 55.441 54.000 -0.007 0.000 0.826 118 D CB -0.218 40.553 40.800 -0.049 0.000 0.971 118 D HN 0.309 nan 8.370 nan 0.000 0.453 119 K N -0.379 120.030 120.400 0.014 0.000 2.103 119 K HA -0.099 4.221 4.320 0.000 0.000 0.207 119 K C 2.164 178.816 176.600 0.086 0.000 1.048 119 K CA 1.679 57.989 56.287 0.038 0.000 0.930 119 K CB -0.602 31.901 32.500 0.005 0.000 0.716 119 K HN 0.193 nan 8.250 nan 0.000 0.444 120 G N 1.769 110.620 108.800 0.085 0.000 2.459 120 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 120 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 120 G C 1.567 176.641 174.900 0.291 0.000 1.183 120 G CA 1.261 46.453 45.100 0.152 0.000 0.776 120 G HN 0.560 nan 8.290 nan 0.000 0.552 121 R N 0.258 120.919 120.500 0.268 0.000 2.193 121 R HA 0.224 4.564 4.340 0.000 0.000 0.213 121 R C 2.159 178.641 176.300 0.304 0.000 1.055 121 R CA 1.164 57.471 56.100 0.345 0.000 0.995 121 R CB -0.238 30.230 30.300 0.281 0.000 0.893 121 R HN 0.243 nan 8.270 nan 0.000 0.459 122 K N 0.155 120.678 120.400 0.203 0.000 2.155 122 K HA -0.083 4.237 4.320 0.000 0.000 0.203 122 K C 1.655 178.306 176.600 0.085 0.000 1.052 122 K CA 1.266 57.636 56.287 0.137 0.000 0.948 122 K CB -0.214 32.339 32.500 0.089 0.000 0.728 122 K HN 0.105 nan 8.250 nan 0.000 0.448 123 F N 0.803 120.712 119.950 -0.069 0.000 2.069 123 F HA -0.218 4.309 4.527 0.000 0.000 0.298 123 F C 1.645 177.238 175.800 -0.345 0.000 1.113 123 F CA 1.625 59.471 58.000 -0.255 0.000 1.214 123 F CB -0.206 38.548 39.000 -0.410 0.000 0.978 123 F HN -0.107 nan 8.300 nan 0.000 0.474 124 F N 0.003 120.049 119.950 0.160 0.000 2.259 124 F HA 0.014 4.542 4.527 0.000 0.000 0.298 124 F C 2.473 178.195 175.800 -0.130 0.000 1.088 124 F CA 0.758 58.734 58.000 -0.039 0.000 1.358 124 F CB -1.029 38.044 39.000 0.122 0.000 1.040 124 F HN 0.069 nan 8.300 nan 0.000 0.505 125 A N -0.513 122.433 122.820 0.210 0.000 1.877 125 A HA -0.109 4.211 4.320 0.000 0.000 0.216 125 A C 1.180 178.790 177.584 0.043 0.000 1.186 125 A CA 1.185 53.367 52.037 0.242 0.000 0.620 125 A CB -0.645 18.520 19.000 0.275 0.000 0.822 125 A HN 0.127 nan 8.150 nan 0.000 0.443 129 R N 1.870 122.353 120.500 -0.029 0.000 2.075 129 R HA 0.059 4.399 4.340 0.000 0.000 0.220 129 R C 1.404 177.641 176.300 -0.105 0.000 1.118 129 R CA 1.143 57.242 56.100 -0.002 0.000 0.986 129 R CB 0.351 30.675 30.300 0.039 0.000 0.884 129 R HN 0.080 nan 8.270 nan 0.000 0.439 130 K N -0.345 119.939 120.400 -0.192 0.000 2.314 130 K HA 0.029 4.349 4.320 0.000 0.000 0.198 130 K C 0.880 177.193 176.600 -0.479 0.000 1.045 130 K CA 0.963 57.113 56.287 -0.229 0.000 0.988 130 K CB 0.360 32.769 32.500 -0.151 0.000 0.783 130 K HN 0.276 nan 8.250 nan 0.000 0.484 131 D N -0.050 120.025 120.400 -0.542 0.000 2.856 131 D HA 0.011 4.652 4.640 0.000 0.000 0.283 131 D C 1.569 177.554 176.300 -0.524 0.000 1.051 131 D CA 0.366 54.069 54.000 -0.495 0.000 0.965 131 D CB 0.271 40.861 40.800 -0.351 0.000 1.201 131 D HN -0.049 nan 8.370 nan 0.000 0.474 132 L N 0.911 121.881 121.223 -0.422 0.000 2.341 132 L HA 0.050 4.390 4.340 0.000 0.000 0.214 132 L C 0.113 176.919 176.870 -0.107 0.000 1.115 132 L CA 0.908 55.612 54.840 -0.227 0.000 0.820 132 L CB -0.969 40.982 42.059 -0.179 0.000 0.944 132 L HN 0.181 nan 8.230 nan 0.000 0.452 133 H N 0.480 119.541 119.070 -0.016 0.000 2.692 133 H HA -0.161 4.395 4.556 0.000 0.000 0.316 133 H C 0.155 175.506 175.328 0.038 0.000 1.176 133 H CA 0.907 56.960 56.048 0.008 0.000 1.142 133 H CB -1.577 28.183 29.762 -0.004 0.000 1.475 133 H HN 0.605 nan 8.280 nan 0.000 0.423 134 D N -0.399 120.082 120.400 0.134 0.000 2.651 134 D HA -0.020 4.621 4.640 0.000 0.000 0.280 134 D C 1.011 177.422 176.300 0.184 0.000 1.496 134 D CA 0.345 54.432 54.000 0.146 0.000 0.792 134 D CB -0.133 40.749 40.800 0.137 0.000 1.144 134 D HN 0.251 nan 8.370 nan 0.000 0.470 135 D N 1.578 122.096 120.400 0.196 0.000 2.221 135 D HA -0.182 4.458 4.640 0.000 0.000 0.204 135 D C 1.713 178.140 176.300 0.211 0.000 0.982 135 D CA 1.394 55.562 54.000 0.281 0.000 0.857 135 D CB -0.358 40.601 40.800 0.264 0.000 0.934 135 D HN 0.257 nan 8.370 nan 0.000 0.475 136 A N 0.746 123.642 122.820 0.126 0.000 1.873 136 A HA -0.189 4.131 4.320 0.000 0.000 0.215 136 A C 2.248 179.878 177.584 0.076 0.000 1.186 136 A CA 1.630 53.709 52.037 0.070 0.000 0.616 136 A CB -0.754 18.276 19.000 0.051 0.000 0.823 136 A HN 0.346 nan 8.150 nan 0.000 0.442 137 E N -1.540 118.720 120.200 0.101 0.000 2.072 137 E HA -0.159 4.192 4.350 0.000 0.000 0.191 137 E C 0.916 177.588 176.600 0.120 0.000 0.985 137 E CA 0.254 56.707 56.400 0.089 0.000 0.801 137 E CB -0.166 29.585 29.700 0.086 0.000 0.750 137 E HN 0.632 nan 8.360 nan 0.000 0.452 141 K N 0.508 120.945 120.400 0.061 0.000 2.057 141 K HA -0.141 4.179 4.320 0.000 0.000 0.207 141 K C 1.915 178.591 176.600 0.128 0.000 1.049 141 K CA 1.624 57.953 56.287 0.070 0.000 0.931 141 K CB -0.087 32.439 32.500 0.044 0.000 0.714 141 K HN 0.474 nan 8.250 nan 0.000 0.440 142 Q N 0.399 120.226 119.800 0.046 0.000 2.124 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 142 Q C 2.288 178.519 176.000 0.385 0.000 0.977 142 Q CA 1.191 57.077 55.803 0.138 0.000 0.850 142 Q CB -0.543 28.156 28.738 -0.066 0.000 0.901 142 Q HN 0.167 nan 8.270 nan 0.000 0.429 143 V N 0.187 120.333 119.914 0.386 0.000 2.343 143 V HA -0.251 3.870 4.120 0.000 0.000 0.247 143 V C 2.003 178.205 176.094 0.181 0.000 1.051 143 V CA 1.610 64.153 62.300 0.404 0.000 1.036 143 V CB -0.822 31.207 31.823 0.344 0.000 0.654 143 V HN 0.204 nan 8.190 nan 0.000 0.451 144 Y N -0.280 120.051 120.300 0.051 0.000 2.224 144 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 144 Y C 2.272 178.156 175.900 -0.026 0.000 1.146 144 Y CA 1.634 59.711 58.100 -0.039 0.000 1.182 144 Y CB -0.341 38.111 38.460 -0.013 0.000 0.983 144 Y HN 0.157 nan 8.280 nan 0.000 0.524 145 L N -0.070 121.270 121.223 0.196 0.000 2.046 145 L HA -0.258 4.082 4.340 0.000 0.000 0.208 145 L C 2.432 179.360 176.870 0.097 0.000 1.077 145 L CA 1.641 56.566 54.840 0.142 0.000 0.747 145 L CB -0.472 41.687 42.059 0.167 0.000 0.896 145 L HN 0.230 nan 8.230 nan 0.000 0.432 146 N N 0.007 118.771 118.700 0.108 0.000 2.069 146 N HA -0.209 4.531 4.740 0.000 0.000 0.191 146 N C 1.967 177.476 175.510 -0.001 0.000 1.031 146 N CA 2.102 55.170 53.050 0.030 0.000 0.852 146 N CB -0.319 38.114 38.487 -0.091 0.000 1.018 146 N HN 0.450 nan 8.380 nan 0.000 0.423 147 V N -0.093 119.651 119.914 -0.282 0.000 2.626 147 V HA 0.045 4.165 4.120 0.000 0.000 0.252 147 V C 2.213 178.225 176.094 -0.137 0.000 1.067 147 V CA 2.174 64.157 62.300 -0.528 0.000 1.081 147 V CB -1.102 30.023 31.823 -1.165 0.000 0.686 147 V HN 0.259 nan 8.190 nan 0.000 0.468 148 G N 0.740 109.496 108.800 -0.073 0.000 2.421 148 G HA2 -0.344 3.616 3.960 0.000 0.000 0.216 148 G HA3 -0.344 3.616 3.960 0.000 0.000 0.216 148 G C 1.617 176.524 174.900 0.013 0.000 1.171 148 G CA 0.951 46.044 45.100 -0.011 0.000 0.775 148 G HN 0.603 nan 8.290 nan 0.000 0.543 149 N N 0.058 118.781 118.700 0.039 0.000 2.120 149 N HA -0.128 4.612 4.740 0.000 0.000 0.188 149 N C 2.055 177.597 175.510 0.052 0.000 1.024 149 N CA 1.123 54.200 53.050 0.044 0.000 0.852 149 N CB -0.289 38.235 38.487 0.062 0.000 1.003 149 N HN 0.329 nan 8.380 nan 0.000 0.424 150 F N 1.660 121.575 119.950 -0.059 0.000 2.102 150 F HA -0.071 4.456 4.527 0.000 0.000 0.298 150 F C 2.295 178.061 175.800 -0.057 0.000 1.105 150 F CA 1.030 59.003 58.000 -0.046 0.000 1.239 150 F CB -0.162 38.875 39.000 0.061 0.000 0.991 150 F HN -0.017 nan 8.300 nan 0.000 0.474 151 L N -0.447 120.755 121.223 -0.035 0.000 2.046 151 L HA -0.221 4.120 4.340 0.000 0.000 0.208 151 L C 2.363 179.133 176.870 -0.166 0.000 1.077 151 L CA 0.866 55.630 54.840 -0.126 0.000 0.747 151 L CB -0.829 41.200 42.059 -0.050 0.000 0.896 151 L HN 0.272 nan 8.230 nan 0.000 0.432 152 L N 0.186 121.340 121.223 -0.114 0.000 2.056 152 L HA -0.010 4.330 4.340 0.000 0.000 0.207 152 L C 2.351 179.138 176.870 -0.139 0.000 1.078 152 L CA 1.972 56.752 54.840 -0.100 0.000 0.749 152 L CB -1.089 40.936 42.059 -0.057 0.000 0.901 152 L HN 0.114 nan 8.230 nan 0.000 0.433 153 G N -0.519 108.176 108.800 -0.175 0.000 2.459 153 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 153 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 153 G C 1.627 176.368 174.900 -0.266 0.000 1.183 153 G CA 1.805 46.785 45.100 -0.200 0.000 0.776 153 G HN 0.470 nan 8.290 nan 0.000 0.552 154 V N -0.506 119.148 119.914 -0.433 0.000 2.407 154 V HA 0.012 4.132 4.120 0.000 0.000 0.248 154 V C 2.973 178.921 176.094 -0.244 0.000 1.055 154 V CA 2.064 64.119 62.300 -0.409 0.000 1.049 154 V CB -1.232 30.235 31.823 -0.593 0.000 0.662 154 V HN 0.447 nan 8.190 nan 0.000 0.455 155 A N 0.990 123.685 122.820 -0.208 0.000 1.883 155 A HA 0.001 4.321 4.320 0.000 0.000 0.217 155 A C 2.515 180.041 177.584 -0.097 0.000 1.186 155 A CA 2.634 54.593 52.037 -0.130 0.000 0.624 155 A CB -1.230 17.705 19.000 -0.109 0.000 0.822 155 A HN 1.069 nan 8.150 nan 0.000 0.444 156 A N -1.300 121.457 122.820 -0.104 0.000 2.070 156 A HA 0.050 4.370 4.320 0.000 0.000 0.220 156 A C 1.780 179.319 177.584 -0.074 0.000 1.159 156 A CA 1.444 53.435 52.037 -0.077 0.000 0.656 156 A CB -0.353 18.601 19.000 -0.077 0.000 0.800 156 A HN 0.396 nan 8.150 nan 0.000 0.453 157 L N -1.084 120.079 121.223 -0.100 0.000 2.599 157 L HA 0.218 4.558 4.340 0.000 0.000 0.230 157 L C 1.667 178.503 176.870 -0.056 0.000 1.141 157 L CA 1.043 55.830 54.840 -0.088 0.000 0.877 157 L CB -0.777 41.205 42.059 -0.128 0.000 1.009 157 L HN 0.654 nan 8.230 nan 0.000 0.447 158 G N -0.506 108.267 108.800 -0.046 0.000 2.137 158 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 158 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 158 G C 0.186 175.091 174.900 0.009 0.000 1.002 158 G CA 0.293 45.395 45.100 0.003 0.000 0.702 158 G HN 0.281 nan 8.290 nan 0.000 0.515 159 L N 0.298 121.471 121.223 -0.083 0.000 2.331 159 L HA 0.547 4.887 4.340 0.000 0.000 0.275 159 L C -0.210 176.582 176.870 -0.130 0.000 1.022 159 L CA -1.195 53.540 54.840 -0.176 0.000 0.812 159 L CB 1.286 43.210 42.059 -0.226 0.000 1.257 159 L HN -0.042 nan 8.230 nan 0.000 0.435 160 D N 1.368 121.703 120.400 -0.107 0.000 2.264 160 D HA 0.703 5.343 4.640 0.000 0.000 0.249 160 D C -0.376 175.958 176.300 0.055 0.000 1.070 160 D CA 0.140 54.110 54.000 -0.050 0.000 0.912 160 D CB 2.137 42.945 40.800 0.013 0.000 1.193 160 D HN 0.643 nan 8.370 nan 0.000 0.427 161 A N 0.605 123.416 122.820 -0.014 0.000 2.564 161 A HA 0.657 4.977 4.320 0.000 0.000 0.291 161 A C -1.709 175.908 177.584 0.056 0.000 1.102 161 A CA -0.642 51.481 52.037 0.143 0.000 0.660 161 A CB 1.766 20.793 19.000 0.045 0.000 1.283 161 A HN 0.362 nan 8.150 nan 0.000 0.430 162 V N 1.594 121.603 119.914 0.157 0.000 2.737 162 V HA 0.653 4.773 4.120 0.000 0.000 0.298 162 V C -2.905 173.238 176.094 0.081 0.000 1.163 162 V CA -1.613 60.733 62.300 0.076 0.000 0.925 162 V CB 2.694 34.575 31.823 0.096 0.000 1.037 162 V HN 0.805 nan 8.190 nan 0.000 0.433 163 P HA 0.478 nan 4.420 nan 0.000 0.280 163 P C -0.978 176.343 177.300 0.034 0.000 1.244 163 P CA -0.131 62.971 63.100 0.002 0.000 0.784 163 P CB 1.315 32.992 31.700 -0.038 0.000 0.913 164 I N 2.579 123.176 120.570 0.046 0.000 2.478 164 I HA 0.238 4.408 4.170 0.000 0.000 0.287 164 I C 0.981 177.239 176.117 0.234 0.000 1.042 164 I CA -0.319 61.051 61.300 0.117 0.000 1.067 164 I CB 2.561 40.631 38.000 0.117 0.000 1.233 164 I HN 0.302 nan 8.210 nan 0.000 0.431 165 E N 3.499 123.799 120.200 0.166 0.000 2.473 165 E HA 0.119 4.469 4.350 0.000 0.000 0.204 165 E C 1.197 177.680 176.600 -0.196 0.000 0.994 165 E CA -0.172 56.272 56.400 0.073 0.000 0.945 165 E CB 0.849 30.571 29.700 0.037 0.000 0.990 165 E HN 0.779 nan 8.360 nan 0.000 0.493 166 G N 2.095 110.827 108.800 -0.113 0.000 2.916 166 G HA2 0.332 4.292 3.960 0.000 0.000 0.280 166 G HA3 0.332 4.292 3.960 0.000 0.000 0.280 166 G C -0.453 173.909 174.900 -0.896 0.000 0.758 166 G CA 0.059 44.830 45.100 -0.549 0.000 1.993 166 G HN 0.109 nan 8.290 nan 0.000 0.564 167 F N -1.172 118.107 119.950 -1.117 0.000 2.773 167 F HA 0.517 5.045 4.527 0.000 0.000 0.314 167 F C -1.440 174.202 175.800 -0.264 0.000 1.160 167 F CA -1.983 55.660 58.000 -0.595 0.000 0.920 167 F CB 1.389 40.274 39.000 -0.192 0.000 1.323 167 F HN 0.032 nan 8.300 nan 0.000 0.457 168 D N 1.573 122.082 120.400 0.181 0.000 2.456 168 D HA 0.425 5.065 4.640 0.000 0.000 0.219 168 D C 0.994 177.418 176.300 0.206 0.000 1.126 168 D CA 0.333 54.419 54.000 0.144 0.000 0.890 168 D CB 1.705 42.639 40.800 0.224 0.000 1.025 168 D HN 0.857 nan 8.370 nan 0.000 0.511 169 A N 3.678 126.516 122.820 0.031 0.000 2.024 169 A HA -0.101 4.219 4.320 0.000 0.000 0.220 169 A C 2.068 179.757 177.584 0.176 0.000 1.164 169 A CA 1.744 53.904 52.037 0.204 0.000 0.643 169 A CB -0.185 18.854 19.000 0.065 0.000 0.806 169 A HN 0.602 nan 8.150 nan 0.000 0.451 170 A N 0.086 122.975 122.820 0.115 0.000 1.898 170 A HA -0.018 4.302 4.320 0.000 0.000 0.216 170 A C 2.011 179.663 177.584 0.114 0.000 1.181 170 A CA 1.484 53.580 52.037 0.099 0.000 0.620 170 A CB -0.408 18.634 19.000 0.070 0.000 0.819 170 A HN 0.412 nan 8.150 nan 0.000 0.442 171 I N -0.683 119.967 120.570 0.132 0.000 2.163 171 I HA -0.182 3.988 4.170 0.000 0.000 0.240 171 I C 2.459 178.663 176.117 0.146 0.000 1.081 171 I CA 1.154 62.527 61.300 0.122 0.000 1.353 171 I CB -1.368 36.712 38.000 0.133 0.000 1.054 171 I HN 0.312 nan 8.210 nan 0.000 0.407 172 L N 1.341 122.692 121.223 0.213 0.000 2.012 172 L HA -0.239 4.101 4.340 0.000 0.000 0.210 172 L C 2.069 179.106 176.870 0.279 0.000 1.073 172 L CA 2.011 57.007 54.840 0.260 0.000 0.748 172 L CB -0.840 41.384 42.059 0.276 0.000 0.891 172 L HN 0.177 nan 8.230 nan 0.000 0.431 173 D N -0.516 120.014 120.400 0.218 0.000 2.117 173 D HA -0.141 4.499 4.640 0.000 0.000 0.197 173 D C 2.198 178.591 176.300 0.155 0.000 0.987 173 D CA 1.469 55.580 54.000 0.186 0.000 0.829 173 D CB -0.221 40.663 40.800 0.141 0.000 0.961 173 D HN 0.476 nan 8.370 nan 0.000 0.460 174 A N 0.733 123.621 122.820 0.113 0.000 1.930 174 A HA -0.183 4.137 4.320 0.000 0.000 0.217 174 A C 2.104 179.703 177.584 0.025 0.000 1.175 174 A CA 1.709 53.784 52.037 0.063 0.000 0.627 174 A CB -0.473 18.555 19.000 0.047 0.000 0.815 174 A HN 0.122 nan 8.150 nan 0.000 0.443 175 E N -0.844 119.361 120.200 0.007 0.000 2.204 175 E HA -0.112 4.238 4.350 0.000 0.000 0.195 175 E C 0.646 177.028 176.600 -0.364 0.000 0.990 175 E CA 1.168 57.462 56.400 -0.178 0.000 0.821 175 E CB -0.330 29.239 29.700 -0.218 0.000 0.750 175 E HN 0.590 nan 8.360 nan 0.000 0.477 176 F N -0.990 118.967 119.950 0.011 0.000 2.654 176 F HA 0.371 4.898 4.527 0.000 0.000 0.303 176 F C 1.293 177.095 175.800 0.003 0.000 1.099 176 F CA 0.169 58.169 58.000 0.001 0.000 1.270 176 F CB 0.879 39.876 39.000 -0.005 0.000 1.024 176 F HN 0.091 nan 8.300 nan 0.000 0.548 177 G N 1.124 109.997 108.800 0.122 0.000 2.390 177 G HA2 -0.316 3.644 3.960 0.000 0.000 0.299 177 G HA3 -0.316 3.644 3.960 0.000 0.000 0.299 177 G C 1.018 175.980 174.900 0.104 0.000 1.002 177 G CA 0.362 45.514 45.100 0.086 0.000 0.979 177 G HN 0.263 nan 8.290 nan 0.000 0.513 178 L N 0.086 121.390 121.223 0.135 0.000 2.017 178 L HA 0.022 4.362 4.340 0.000 0.000 0.208 178 L C 2.791 179.724 176.870 0.104 0.000 1.073 178 L CA 2.657 57.579 54.840 0.136 0.000 0.745 178 L CB -0.957 41.191 42.059 0.147 0.000 0.894 178 L HN 0.545 nan 8.230 nan 0.000 0.432 179 K N -0.399 120.045 120.400 0.073 0.000 2.015 179 K HA -0.236 4.084 4.320 0.000 0.000 0.216 179 K C 1.899 178.502 176.600 0.004 0.000 1.052 179 K CA 1.779 58.085 56.287 0.033 0.000 0.937 179 K CB 0.040 32.558 32.500 0.030 0.000 0.719 179 K HN 0.199 nan 8.250 nan 0.000 0.446 180 E N 0.543 120.751 120.200 0.014 0.000 2.268 180 E HA -0.127 4.224 4.350 0.000 0.000 0.195 180 E C 1.612 178.206 176.600 -0.011 0.000 0.995 180 E CA 1.030 57.429 56.400 -0.001 0.000 0.836 180 E CB 0.060 29.765 29.700 0.009 0.000 0.763 180 E HN 0.360 nan 8.360 nan 0.000 0.491 181 K N -0.552 119.859 120.400 0.018 0.000 2.486 181 K HA 0.053 4.373 4.320 0.000 0.000 0.194 181 K C 0.883 177.414 176.600 -0.116 0.000 1.033 181 K CA 0.595 56.903 56.287 0.035 0.000 1.004 181 K CB 0.358 32.940 32.500 0.137 0.000 0.798 181 K HN 0.206 nan 8.250 nan 0.000 0.495 182 G N 0.566 109.248 108.800 -0.196 0.000 2.134 182 G HA2 -0.237 3.723 3.960 0.000 0.000 0.209 182 G HA3 -0.237 3.723 3.960 0.000 0.000 0.209 182 G C -0.508 173.984 174.900 -0.679 0.000 0.993 182 G CA -0.296 44.534 45.100 -0.450 0.000 0.669 182 G HN 0.224 nan 8.290 nan 0.000 0.519 183 Y N -1.078 119.162 120.300 -0.101 0.000 2.605 183 Y HA 0.823 5.373 4.550 0.000 0.000 0.343 183 Y C 0.364 176.245 175.900 -0.032 0.000 1.036 183 Y CA -0.503 57.544 58.100 -0.089 0.000 1.065 183 Y CB 2.261 40.654 38.460 -0.113 0.000 1.288 183 Y HN 0.184 nan 8.280 nan 0.000 0.481 184 T N 0.983 115.642 114.554 0.176 0.000 3.032 184 T HA 0.422 4.772 4.350 0.000 0.000 0.312 184 T C -1.174 173.616 174.700 0.151 0.000 1.078 184 T CA -0.870 61.311 62.100 0.136 0.000 1.028 184 T CB 0.473 69.399 68.868 0.096 0.000 1.091 184 T HN 0.729 nan 8.240 nan 0.000 0.457 185 S N 4.680 120.480 115.700 0.168 0.000 2.549 185 S HA 0.413 4.883 4.470 0.000 0.000 0.279 185 S C 0.593 175.371 174.600 0.297 0.000 1.321 185 S CA -0.618 57.702 58.200 0.200 0.000 1.054 185 S CB 0.973 64.297 63.200 0.208 0.000 0.899 185 S HN 0.503 nan 8.310 nan 0.000 0.497 186 L N 2.998 124.392 121.223 0.284 0.000 2.519 186 L HA 0.475 4.815 4.340 0.000 0.000 0.194 186 L C 0.102 177.168 176.870 0.326 0.000 1.072 186 L CA 0.726 55.737 54.840 0.286 0.000 0.845 186 L CB -0.169 42.014 42.059 0.206 0.000 1.138 186 L HN 0.668 nan 8.230 nan 0.000 0.487 187 V N -0.387 119.622 119.914 0.157 0.000 2.841 187 V HA 0.536 4.656 4.120 0.000 0.000 0.310 187 V C -0.929 175.155 176.094 -0.016 0.000 1.090 187 V CA -0.896 61.436 62.300 0.054 0.000 0.930 187 V CB 2.694 34.303 31.823 -0.356 0.000 1.014 187 V HN -0.252 nan 8.190 nan 0.000 0.425 188 V N 4.047 123.880 119.914 -0.135 0.000 2.417 188 V HA 0.560 4.681 4.120 0.000 0.000 0.291 188 V C -0.512 175.550 176.094 -0.053 0.000 1.024 188 V CA -0.530 61.642 62.300 -0.212 0.000 0.861 188 V CB 1.969 33.489 31.823 -0.506 0.000 0.985 188 V HN 0.615 nan 8.190 nan 0.000 0.436 189 V N 7.227 127.153 119.914 0.019 0.000 2.357 189 V HA 0.355 4.475 4.120 0.000 0.000 0.281 189 V C -2.578 173.549 176.094 0.055 0.000 1.015 189 V CA -1.785 60.569 62.300 0.090 0.000 0.827 189 V CB 1.732 33.702 31.823 0.245 0.000 1.018 189 V HN 0.720 nan 8.190 nan 0.000 0.432 190 P HA 0.352 nan 4.420 nan 0.000 0.276 190 P C -0.744 176.449 177.300 -0.180 0.000 1.230 190 P CA -0.007 62.968 63.100 -0.209 0.000 0.776 190 P CB 1.236 32.711 31.700 -0.376 0.000 0.888 191 V N 2.495 122.272 119.914 -0.228 0.000 2.823 191 V HA 0.916 5.036 4.120 0.000 0.000 0.312 191 V C 0.634 176.639 176.094 -0.149 0.000 1.072 191 V CA 0.108 62.362 62.300 -0.076 0.000 0.937 191 V CB 1.618 33.449 31.823 0.015 0.000 1.013 191 V HN 0.904 nan 8.190 nan 0.000 0.430 192 G N 2.316 111.109 108.800 -0.011 0.000 2.564 192 G HA2 0.244 4.204 3.960 0.000 0.000 0.139 192 G HA3 0.244 4.204 3.960 0.000 0.000 0.139 192 G C -1.415 173.384 174.900 -0.169 0.000 1.147 192 G CA -0.570 44.502 45.100 -0.046 0.000 1.031 192 G HN 0.640 nan 8.290 nan 0.000 0.482 193 H N 0.958 120.207 119.070 0.297 0.000 2.717 193 H HA 0.411 4.967 4.556 0.000 0.000 0.366 193 H C -0.287 175.111 175.328 0.116 0.000 1.132 193 H CA -0.319 55.816 56.048 0.147 0.000 1.180 193 H CB 1.558 31.333 29.762 0.021 0.000 1.678 193 H HN 0.814 nan 8.280 nan 0.000 0.537 194 H N 0.688 119.804 119.070 0.077 0.000 2.679 194 H HA 0.262 4.818 4.556 0.000 0.000 0.369 194 H C -0.127 175.209 175.328 0.013 0.000 1.178 194 H CA -0.302 55.696 56.048 -0.084 0.000 1.419 194 H CB 0.857 30.552 29.762 -0.112 0.000 1.458 194 H HN 0.545 nan 8.280 nan 0.000 0.605 195 S N 0.533 116.270 115.700 0.063 0.000 2.767 195 S HA 0.175 4.645 4.470 0.000 0.000 0.300 195 S C 1.098 175.757 174.600 0.099 0.000 1.123 195 S CA -0.377 57.848 58.200 0.041 0.000 0.992 195 S CB 1.420 64.661 63.200 0.068 0.000 1.138 195 S HN 0.515 nan 8.310 nan 0.000 0.550 196 V N 0.953 120.908 119.914 0.068 0.000 2.867 196 V HA -0.077 4.043 4.120 0.000 0.000 0.260 196 V C 1.839 177.985 176.094 0.087 0.000 1.099 196 V CA 1.903 64.252 62.300 0.081 0.000 1.122 196 V CB -1.070 30.784 31.823 0.052 0.000 0.708 196 V HN 0.885 nan 8.190 nan 0.000 0.490 197 E N -0.263 119.987 120.200 0.084 0.000 2.502 197 E HA -0.055 4.295 4.350 0.000 0.000 0.194 197 E C 0.407 177.054 176.600 0.077 0.000 1.062 197 E CA 0.188 56.649 56.400 0.100 0.000 0.867 197 E CB -0.044 29.718 29.700 0.104 0.000 0.888 197 E HN 0.555 nan 8.360 nan 0.000 0.510 198 D N 0.946 121.351 120.400 0.008 0.000 2.551 198 D HA -0.035 4.605 4.640 0.000 0.000 0.223 198 D C 0.860 177.026 176.300 -0.223 0.000 1.144 198 D CA -0.441 53.457 54.000 -0.171 0.000 1.025 198 D CB -0.313 40.413 40.800 -0.123 0.000 1.085 198 D HN 0.070 nan 8.370 nan 0.000 0.506 199 F N 1.832 121.746 119.950 -0.061 0.000 2.250 199 F HA -0.096 4.431 4.527 0.000 0.000 0.301 199 F C 1.617 177.350 175.800 -0.111 0.000 1.077 199 F CA 0.531 58.485 58.000 -0.076 0.000 1.348 199 F CB -0.935 38.026 39.000 -0.065 0.000 1.040 199 F HN 0.182 nan 8.300 nan 0.000 0.509 200 N N 1.034 119.342 118.700 -0.653 0.000 2.494 200 N HA 0.003 4.743 4.740 0.000 0.000 0.182 200 N C 1.711 176.953 175.510 -0.445 0.000 1.076 200 N CA 0.878 53.704 53.050 -0.373 0.000 0.908 200 N CB -0.309 37.946 38.487 -0.386 0.000 0.967 200 N HN 0.380 nan 8.380 nan 0.000 0.449 201 A N -1.289 121.170 122.820 -0.603 0.000 2.168 201 A HA 0.013 4.333 4.320 0.000 0.000 0.215 201 A C 1.595 178.848 177.584 -0.551 0.000 1.152 201 A CA 1.394 52.826 52.037 -1.009 0.000 0.716 201 A CB -0.299 18.158 19.000 -0.905 0.000 0.794 201 A HN 0.347 nan 8.150 nan 0.000 0.465 202 T N -0.744 113.631 114.554 -0.298 0.000 3.044 202 T HA 0.382 4.732 4.350 0.000 0.000 0.260 202 T C 0.341 174.977 174.700 -0.107 0.000 1.019 202 T CA -0.287 61.716 62.100 -0.162 0.000 0.921 202 T CB 0.015 68.836 68.868 -0.078 0.000 1.053 202 T HN 0.209 nan 8.240 nan 0.000 0.533 203 L N 3.519 124.678 121.223 -0.106 0.000 2.350 203 L HA 0.398 4.738 4.340 0.000 0.000 0.275 203 L C -1.785 175.047 176.870 -0.064 0.000 1.099 203 L CA -2.150 52.661 54.840 -0.048 0.000 0.808 203 L CB 0.406 42.468 42.059 0.005 0.000 1.149 203 L HN -0.005 nan 8.230 nan 0.000 0.442 204 P HA 0.117 nan 4.420 nan 0.000 0.271 204 P C -1.012 176.275 177.300 -0.023 0.000 1.218 204 P CA -0.367 62.713 63.100 -0.033 0.000 0.780 204 P CB 0.716 32.403 31.700 -0.020 0.000 0.901 205 K N 0.701 121.089 120.400 -0.020 0.000 2.258 205 K HA 0.352 4.672 4.320 0.000 0.000 0.264 205 K C 0.326 176.926 176.600 -0.001 0.000 1.007 205 K CA -0.134 56.149 56.287 -0.007 0.000 0.941 205 K CB 0.461 32.958 32.500 -0.004 0.000 0.966 205 K HN 0.359 nan 8.250 nan 0.000 0.480 206 S N 1.698 117.402 115.700 0.006 0.000 2.594 206 S HA 0.459 4.929 4.470 0.000 0.000 0.296 206 S C -1.187 173.419 174.600 0.010 0.000 1.124 206 S CA -0.899 57.305 58.200 0.008 0.000 1.011 206 S CB 0.622 63.829 63.200 0.011 0.000 1.016 206 S HN 0.452 nan 8.310 nan 0.000 0.485 207 R N 2.433 122.938 120.500 0.008 0.000 2.808 207 R HA 0.488 4.828 4.340 0.000 0.000 0.272 207 R C -1.386 174.920 176.300 0.009 0.000 0.995 207 R CA -0.924 55.182 56.100 0.010 0.000 0.917 207 R CB 0.879 31.184 30.300 0.008 0.000 1.217 207 R HN 0.524 nan 8.270 nan 0.000 0.471 208 L N 2.718 123.947 121.223 0.010 0.000 2.439 208 L HA 0.300 4.640 4.340 0.000 0.000 0.269 208 L C -1.771 175.104 176.870 0.008 0.000 1.179 208 L CA -1.322 53.523 54.840 0.010 0.000 0.828 208 L CB -0.390 41.676 42.059 0.011 0.000 1.106 208 L HN 0.382 nan 8.230 nan 0.000 0.467 209 P HA 0.098 nan 4.420 nan 0.000 0.269 209 P C 0.085 177.389 177.300 0.007 0.000 1.215 209 P CA -0.224 62.880 63.100 0.006 0.000 0.780 209 P CB 0.408 32.112 31.700 0.006 0.000 0.898 210 Q N 1.311 121.114 119.800 0.007 0.000 2.291 210 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 210 Q C 1.416 177.421 176.000 0.007 0.000 0.970 210 Q CA 1.425 57.233 55.803 0.007 0.000 0.876 210 Q CB -0.407 28.335 28.738 0.007 0.000 0.935 210 Q HN 0.583 nan 8.270 nan 0.000 0.455 211 N N -0.315 118.389 118.700 0.006 0.000 2.520 211 N HA -0.128 4.612 4.740 0.000 0.000 0.185 211 N C 1.181 176.695 175.510 0.007 0.000 1.068 211 N CA 0.952 54.005 53.050 0.006 0.000 0.911 211 N CB 0.062 38.552 38.487 0.005 0.000 0.961 211 N HN 0.151 nan 8.380 nan 0.000 0.446 212 I N 0.145 120.719 120.570 0.007 0.000 2.729 212 I HA -0.016 4.154 4.170 0.000 0.000 0.256 212 I C 1.985 178.108 176.117 0.009 0.000 1.115 212 I CA 1.415 62.719 61.300 0.008 0.000 1.446 212 I CB -1.310 36.695 38.000 0.008 0.000 1.176 212 I HN 0.427 nan 8.210 nan 0.000 0.446 213 T N -1.159 113.401 114.554 0.010 0.000 3.067 213 T HA 0.153 4.503 4.350 0.000 0.000 0.257 213 T C 0.678 175.384 174.700 0.011 0.000 1.105 213 T CA 0.223 62.329 62.100 0.011 0.000 1.104 213 T CB -0.039 68.836 68.868 0.011 0.000 0.925 213 T HN 0.076 nan 8.240 nan 0.000 0.498 214 L N 1.422 122.651 121.223 0.010 0.000 2.365 214 L HA 0.618 4.958 4.340 0.000 0.000 0.273 214 L C -1.259 175.617 176.870 0.009 0.000 1.000 214 L CA -0.483 54.363 54.840 0.010 0.000 0.819 214 L CB 2.290 44.355 42.059 0.010 0.000 1.284 214 L HN 0.015 nan 8.230 nan 0.000 0.418 215 T N 3.048 117.608 114.554 0.010 0.000 2.824 215 T HA 0.406 4.756 4.350 0.000 0.000 0.282 215 T C -0.986 173.719 174.700 0.009 0.000 0.993 215 T CA -0.555 61.550 62.100 0.009 0.000 0.967 215 T CB 1.472 70.346 68.868 0.010 0.000 0.960 215 T HN 0.522 nan 8.240 nan 0.000 0.441 216 E N 1.810 122.015 120.200 0.008 0.000 2.179 216 E HA 0.645 4.995 4.350 0.000 0.000 0.275 216 E C -0.223 176.382 176.600 0.008 0.000 0.945 216 E CA -0.853 55.552 56.400 0.008 0.000 0.792 216 E CB 1.768 31.472 29.700 0.007 0.000 1.125 216 E HN 0.481 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.919 119.914 0.009 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.305 62.300 0.008 0.000 1.235 217 V CB 0.000 31.828 31.823 0.009 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556