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_D 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 0.000 176.292 176.300 -0.013 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 I N 1.894 122.456 120.570 -0.013 0.000 2.676 3 I HA 0.008 4.178 4.170 -0.000 0.000 0.259 3 I C 1.746 177.855 176.117 -0.013 0.000 1.194 3 I CA 0.852 62.142 61.300 -0.016 0.000 1.473 3 I CB -0.225 37.766 38.000 -0.015 0.000 1.096 3 I HN 0.213 nan 8.210 nan 0.000 0.443 4 I N -0.158 120.406 120.570 -0.010 0.000 2.202 4 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 4 I C 2.521 178.633 176.117 -0.009 0.000 1.091 4 I CA 1.116 62.412 61.300 -0.007 0.000 1.368 4 I CB -1.653 36.344 38.000 -0.005 0.000 1.058 4 I HN 0.160 nan 8.210 nan 0.000 0.410 5 S N 0.957 116.651 115.700 -0.009 0.000 2.374 5 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 5 S C 2.283 176.876 174.600 -0.012 0.000 1.037 5 S CA 1.397 59.591 58.200 -0.010 0.000 1.024 5 S CB -0.493 62.701 63.200 -0.010 0.000 0.861 5 S HN 0.262 nan 8.310 nan 0.000 0.456 6 V N 1.923 121.828 119.914 -0.015 0.000 2.287 6 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 6 V C 2.629 178.712 176.094 -0.019 0.000 1.053 6 V CA 1.821 64.109 62.300 -0.020 0.000 1.027 6 V CB -1.229 30.577 31.823 -0.028 0.000 0.646 6 V HN 0.573 nan 8.190 nan 0.000 0.447 7 A N -0.651 122.159 122.820 -0.016 0.000 1.969 7 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 7 A C 2.141 179.720 177.584 -0.007 0.000 1.169 7 A CA 1.496 53.525 52.037 -0.013 0.000 0.635 7 A CB -0.416 18.579 19.000 -0.009 0.000 0.810 7 A HN 0.536 nan 8.150 nan 0.000 0.445 8 L N -1.578 119.641 121.223 -0.006 0.000 2.446 8 L HA 0.021 4.361 4.340 -0.000 0.000 0.219 8 L C 1.931 178.797 176.870 -0.006 0.000 1.116 8 L CA 0.834 55.671 54.840 -0.005 0.000 0.844 8 L CB -0.066 41.989 42.059 -0.006 0.000 0.970 8 L HN 0.306 nan 8.230 nan 0.000 0.457 9 K N -0.626 119.771 120.400 -0.006 0.000 2.360 9 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 9 K C 0.925 177.536 176.600 0.018 0.000 1.049 9 K CA -0.312 55.971 56.287 -0.008 0.000 1.049 9 K CB 0.584 33.077 32.500 -0.012 0.000 0.881 9 K HN 0.092 nan 8.250 nan 0.000 0.542 10 R N 2.184 122.697 120.500 0.021 0.000 2.827 10 R HA -0.018 4.322 4.340 -0.000 0.000 0.269 10 R C -0.567 175.791 176.300 0.097 0.000 1.048 10 R CA 0.591 56.710 56.100 0.032 0.000 1.173 10 R CB 0.389 30.677 30.300 -0.019 0.000 1.070 10 R HN 0.215 nan 8.270 nan 0.000 0.498 11 H N -1.666 117.347 119.070 -0.096 0.000 3.005 11 H HA 0.124 4.680 4.556 -0.000 0.000 0.311 11 H C -1.831 173.425 175.328 -0.120 0.000 1.366 11 H CA -0.734 55.251 56.048 -0.106 0.000 1.210 11 H CB 0.645 30.325 29.762 -0.137 0.000 1.894 11 H HN 0.478 nan 8.280 nan 0.000 0.520 12 S N 1.742 117.284 115.700 -0.264 0.000 2.481 12 S HA 0.192 4.662 4.470 -0.000 0.000 0.276 12 S C -0.031 174.283 174.600 -0.477 0.000 1.247 12 S CA -0.136 57.882 58.200 -0.303 0.000 1.053 12 S CB 0.229 63.359 63.200 -0.116 0.000 0.925 12 S HN 0.511 nan 8.310 nan 0.000 0.491 13 T N 5.047 119.251 114.554 -0.584 0.000 2.794 13 T HA 0.151 4.501 4.350 -0.000 0.000 0.296 13 T C 1.173 175.599 174.700 -0.455 0.000 0.949 13 T CA -0.561 61.169 62.100 -0.618 0.000 1.101 13 T CB 0.610 68.943 68.868 -0.893 0.000 0.905 13 T HN 0.396 nan 8.240 nan 0.000 0.516 14 K N 1.364 121.508 120.400 -0.428 0.000 2.314 14 K HA 0.340 4.660 4.320 -0.000 0.000 0.198 14 K C 0.632 177.089 176.600 -0.238 0.000 1.045 14 K CA 0.172 56.240 56.287 -0.366 0.000 0.988 14 K CB 0.489 32.581 32.500 -0.681 0.000 0.783 14 K HN 0.662 nan 8.250 nan 0.000 0.484 15 A N 0.718 123.357 122.820 -0.302 0.000 2.517 15 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 15 A C -1.349 176.095 177.584 -0.233 0.000 1.050 15 A CA -0.723 51.239 52.037 -0.125 0.000 0.694 15 A CB 0.752 19.743 19.000 -0.014 0.000 1.277 15 A HN 0.002 nan 8.150 nan 0.000 0.400 16 F N 0.784 120.747 119.950 0.021 0.000 2.523 16 F HA 0.475 5.002 4.527 -0.000 0.000 0.329 16 F C 0.436 176.253 175.800 0.028 0.000 1.061 16 F CA -0.440 57.579 58.000 0.031 0.000 0.967 16 F CB 1.535 40.542 39.000 0.011 0.000 1.218 16 F HN 0.554 nan 8.300 nan 0.000 0.480 17 D N 1.409 121.944 120.400 0.225 0.000 2.380 17 D HA 0.287 4.927 4.640 -0.000 0.000 0.230 17 D C 0.664 177.044 176.300 0.132 0.000 1.154 17 D CA -0.030 54.044 54.000 0.123 0.000 0.859 17 D CB 1.557 42.393 40.800 0.060 0.000 1.045 17 D HN 0.649 nan 8.370 nan 0.000 0.495 18 A N 2.988 125.867 122.820 0.098 0.000 2.225 18 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 18 A C 1.869 179.480 177.584 0.046 0.000 1.164 18 A CA 1.393 53.468 52.037 0.064 0.000 0.710 18 A CB -0.211 18.816 19.000 0.044 0.000 0.780 18 A HN 0.539 nan 8.150 nan 0.000 0.473 19 S N -1.267 114.460 115.700 0.046 0.000 2.517 19 S HA 0.176 4.646 4.470 -0.000 0.000 0.214 19 S C 0.593 175.215 174.600 0.036 0.000 0.991 19 S CA -0.176 58.041 58.200 0.029 0.000 0.906 19 S CB -0.020 63.189 63.200 0.015 0.000 0.789 19 S HN 0.426 nan 8.310 nan 0.000 0.513 20 K N 2.204 122.643 120.400 0.065 0.000 2.268 20 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 20 K C -0.540 176.160 176.600 0.165 0.000 1.080 20 K CA -0.156 56.187 56.287 0.093 0.000 0.910 20 K CB 0.953 33.510 32.500 0.095 0.000 1.163 20 K HN 0.273 nan 8.250 nan 0.000 0.465 21 K N 2.198 122.676 120.400 0.130 0.000 2.185 21 K HA 0.352 4.672 4.320 -0.000 0.000 0.240 21 K C -0.356 176.339 176.600 0.158 0.000 0.983 21 K CA -1.164 55.208 56.287 0.142 0.000 0.873 21 K CB 1.194 33.751 32.500 0.095 0.000 1.118 21 K HN 0.120 nan 8.250 nan 0.000 0.441 22 L N 1.639 122.954 121.223 0.153 0.000 2.426 22 L HA 0.075 4.415 4.340 -0.000 0.000 0.271 22 L C 0.727 177.625 176.870 0.046 0.000 1.169 22 L CA 0.436 55.303 54.840 0.044 0.000 0.836 22 L CB 0.771 42.718 42.059 -0.187 0.000 1.112 22 L HN 0.751 nan 8.230 nan 0.000 0.465 23 T N 0.565 115.128 114.554 0.015 0.000 2.868 23 T HA 0.236 4.586 4.350 -0.000 0.000 0.292 23 T C -1.831 172.862 174.700 -0.012 0.000 1.028 23 T CA -1.440 60.666 62.100 0.010 0.000 1.059 23 T CB 0.689 69.559 68.868 0.002 0.000 0.991 23 T HN 0.441 nan 8.240 nan 0.000 0.531 24 P HA -0.113 nan 4.420 nan 0.000 0.217 24 P C 1.470 178.752 177.300 -0.031 0.000 1.148 24 P CA 0.971 64.067 63.100 -0.006 0.000 0.828 24 P CB 0.116 31.817 31.700 0.002 0.000 0.783 25 E N 0.162 120.343 120.200 -0.032 0.000 2.047 25 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 25 E C 2.021 178.583 176.600 -0.064 0.000 0.987 25 E CA 1.632 58.007 56.400 -0.041 0.000 0.799 25 E CB -0.828 28.852 29.700 -0.033 0.000 0.752 25 E HN 0.251 nan 8.360 nan 0.000 0.449 26 Q N -0.267 119.488 119.800 -0.075 0.000 2.124 26 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 26 Q C 2.226 178.125 176.000 -0.168 0.000 0.977 26 Q CA 1.396 57.133 55.803 -0.111 0.000 0.850 26 Q CB -0.251 28.424 28.738 -0.106 0.000 0.901 26 Q HN 0.401 nan 8.270 nan 0.000 0.429 27 A N 0.990 123.690 122.820 -0.200 0.000 1.933 27 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 27 A C 1.947 179.445 177.584 -0.144 0.000 1.175 27 A CA 1.672 53.545 52.037 -0.274 0.000 0.628 27 A CB -0.352 18.533 19.000 -0.191 0.000 0.814 27 A HN 0.241 nan 8.150 nan 0.000 0.444 28 E N 0.087 120.232 120.200 -0.092 0.000 2.072 28 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 28 E C 2.182 178.741 176.600 -0.069 0.000 0.985 28 E CA 1.599 57.960 56.400 -0.064 0.000 0.801 28 E CB -0.344 29.329 29.700 -0.045 0.000 0.750 28 E HN 0.705 nan 8.360 nan 0.000 0.452 29 Q N -0.005 119.748 119.800 -0.078 0.000 2.096 29 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 29 Q C 2.472 178.432 176.000 -0.067 0.000 0.982 29 Q CA 1.940 57.698 55.803 -0.075 0.000 0.850 29 Q CB -0.510 28.178 28.738 -0.084 0.000 0.901 29 Q HN 0.581 nan 8.270 nan 0.000 0.422 30 I N -1.628 118.898 120.570 -0.073 0.000 2.394 30 I HA -0.205 3.964 4.170 -0.000 0.000 0.251 30 I C 1.792 177.912 176.117 0.005 0.000 1.136 30 I CA 1.315 62.627 61.300 0.019 0.000 1.425 30 I CB -0.251 37.787 38.000 0.065 0.000 1.079 30 I HN -0.017 nan 8.210 nan 0.000 0.425 31 K N 1.031 121.378 120.400 -0.088 0.000 2.097 31 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 31 K C 2.117 178.639 176.600 -0.130 0.000 1.050 31 K CA 1.946 58.135 56.287 -0.163 0.000 0.938 31 K CB -0.299 32.128 32.500 -0.122 0.000 0.718 31 K HN 0.387 nan 8.250 nan 0.000 0.442 32 T N 1.863 116.391 114.554 -0.042 0.000 2.746 32 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 32 T C 1.682 176.424 174.700 0.070 0.000 1.039 32 T CA 0.782 62.914 62.100 0.052 0.000 1.142 32 T CB -0.108 68.766 68.868 0.009 0.000 0.866 32 T HN -0.011 nan 8.240 nan 0.000 0.444 33 L N 0.767 121.996 121.223 0.009 0.000 2.012 33 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 33 L C 2.224 179.050 176.870 -0.073 0.000 1.073 33 L CA 1.406 56.268 54.840 0.037 0.000 0.748 33 L CB -1.250 40.876 42.059 0.112 0.000 0.891 33 L HN 0.204 nan 8.230 nan 0.000 0.431 34 L N -0.753 120.279 121.223 -0.317 0.000 2.012 34 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 34 L C 2.655 179.053 176.870 -0.787 0.000 1.073 34 L CA 1.847 56.130 54.840 -0.929 0.000 0.748 34 L CB -1.172 39.951 42.059 -1.561 0.000 0.891 34 L HN 0.503 nan 8.230 nan 0.000 0.431 35 Q N -1.700 117.863 119.800 -0.394 0.000 2.079 35 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 35 Q C 1.714 177.645 176.000 -0.116 0.000 0.974 35 Q CA 1.538 57.253 55.803 -0.145 0.000 0.840 35 Q CB -0.201 28.481 28.738 -0.095 0.000 0.898 35 Q HN 0.508 nan 8.270 nan 0.000 0.430 36 Y N 0.843 121.139 120.300 -0.006 0.000 2.502 36 Y HA 0.173 4.723 4.550 -0.000 0.000 0.295 36 Y C 0.817 176.771 175.900 0.090 0.000 1.193 36 Y CA 0.076 58.209 58.100 0.055 0.000 1.295 36 Y CB 0.370 38.841 38.460 0.019 0.000 1.059 36 Y HN 0.018 nan 8.280 nan 0.000 0.514 37 S N 2.255 118.042 115.700 0.145 0.000 2.568 37 S HA 0.123 4.593 4.470 -0.000 0.000 0.282 37 S C -2.052 172.746 174.600 0.330 0.000 1.338 37 S CA -1.333 56.970 58.200 0.172 0.000 1.045 37 S CB 0.363 63.570 63.200 0.012 0.000 0.873 37 S HN 0.099 nan 8.310 nan 0.000 0.516 38 P HA 0.432 nan 4.420 nan 0.000 0.278 38 P C -1.285 176.191 177.300 0.293 0.000 1.266 38 P CA -0.515 62.730 63.100 0.241 0.000 0.807 38 P CB 1.187 32.981 31.700 0.158 0.000 1.094 39 S N -1.903 113.884 115.700 0.146 0.000 2.567 39 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 39 S C -0.592 173.987 174.600 -0.035 0.000 1.152 39 S CA -0.838 57.377 58.200 0.026 0.000 0.835 39 S CB 0.595 63.668 63.200 -0.212 0.000 1.115 39 S HN 0.401 nan 8.310 nan 0.000 0.459 40 S N 1.981 117.631 115.700 -0.084 0.000 2.575 40 S HA 0.336 4.806 4.470 -0.000 0.000 0.295 40 S C 1.345 175.961 174.600 0.027 0.000 1.267 40 S CA 1.189 59.392 58.200 0.004 0.000 1.074 40 S CB -0.922 62.336 63.200 0.096 0.000 0.829 40 S HN 2.420 nan 8.310 nan 0.000 0.497 41 T N 2.069 116.679 114.554 0.093 0.000 4.242 41 T HA -0.339 4.011 4.350 -0.000 0.000 0.327 41 T C 0.366 175.116 174.700 0.083 0.000 0.837 41 T CA 1.605 63.788 62.100 0.137 0.000 1.949 41 T CB -2.675 66.354 68.868 0.267 0.000 1.943 41 T HN 1.286 nan 8.240 nan 0.000 0.863 42 N N -0.547 118.167 118.700 0.022 0.000 2.714 42 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 42 N C 0.935 176.406 175.510 -0.066 0.000 1.117 42 N CA 1.338 54.380 53.050 -0.013 0.000 0.719 42 N CB -1.495 37.006 38.487 0.023 0.000 1.081 42 N HN 0.783 nan 8.380 nan 0.000 0.557 43 S N -0.214 115.422 115.700 -0.106 0.000 2.442 43 S HA -0.137 4.333 4.470 -0.000 0.000 0.236 43 S C 0.436 174.940 174.600 -0.160 0.000 1.007 43 S CA 1.065 59.215 58.200 -0.085 0.000 0.965 43 S CB -0.207 62.903 63.200 -0.149 0.000 0.773 43 S HN 0.642 nan 8.310 nan 0.000 0.504 44 Q N 0.025 119.491 119.800 -0.557 0.000 2.423 44 Q HA -0.152 4.188 4.340 -0.000 0.000 0.332 44 Q C -2.425 172.985 176.000 -0.984 0.000 1.355 44 Q CA 0.332 55.424 55.803 -1.184 0.000 0.947 44 Q CB -1.298 27.213 28.738 -0.378 0.000 1.189 44 Q HN 0.444 nan 8.270 nan 0.000 0.418 45 P HA 0.021 nan 4.420 nan 0.000 0.226 45 P C -0.972 176.131 177.300 -0.329 0.000 1.783 45 P CA 0.362 63.124 63.100 -0.563 0.000 0.980 45 P CB -0.695 30.701 31.700 -0.508 0.000 1.967 46 W N -0.266 120.987 121.300 -0.079 0.000 3.018 46 W HA 0.682 5.342 4.660 0.000 0.000 0.352 46 W C -1.801 174.492 176.519 -0.376 0.000 1.230 46 W CA -1.407 55.809 57.345 -0.214 0.000 1.162 46 W CB 0.180 29.418 29.460 -0.370 0.000 1.483 46 W HN 0.038 nan 8.180 nan 0.000 0.584 47 H N -0.123 118.643 119.070 -0.507 0.000 2.954 47 H HA 0.640 5.196 4.556 -0.000 0.000 0.361 47 H C -1.904 172.835 175.328 -0.983 0.000 1.122 47 H CA -1.079 54.465 56.048 -0.840 0.000 1.217 47 H CB 1.361 30.346 29.762 -1.295 0.000 1.776 47 H HN 0.287 nan 8.280 nan 0.000 0.533 48 F N 4.878 124.404 119.950 -0.706 0.000 2.495 48 F HA 0.380 4.907 4.527 -0.000 0.000 0.327 48 F C -0.387 175.067 175.800 -0.576 0.000 1.103 48 F CA -1.009 56.591 58.000 -0.667 0.000 0.949 48 F CB 1.607 40.142 39.000 -0.774 0.000 1.142 48 F HN 0.345 nan 8.300 nan 0.000 0.457 49 I N 4.617 124.987 120.570 -0.333 0.000 2.382 49 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 49 I C -1.400 174.513 176.117 -0.339 0.000 1.007 49 I CA -0.785 60.306 61.300 -0.348 0.000 1.142 49 I CB 1.182 38.868 38.000 -0.523 0.000 1.289 49 I HN 0.291 nan 8.210 nan 0.000 0.453 50 V N 8.190 127.950 119.914 -0.257 0.000 2.333 50 V HA 0.540 4.660 4.120 -0.000 0.000 0.274 50 V C 0.644 176.645 176.094 -0.156 0.000 1.028 50 V CA -0.562 61.618 62.300 -0.201 0.000 0.851 50 V CB 1.039 32.776 31.823 -0.145 0.000 1.000 50 V HN 0.839 nan 8.190 nan 0.000 0.456 51 A N 3.851 126.572 122.820 -0.166 0.000 2.260 51 A HA 0.668 4.988 4.320 -0.000 0.000 0.314 51 A C 0.782 178.234 177.584 -0.220 0.000 1.257 51 A CA 0.123 52.072 52.037 -0.146 0.000 0.871 51 A CB 0.998 19.930 19.000 -0.114 0.000 1.166 51 A HN 1.010 nan 8.150 nan 0.000 0.522 52 S N 0.663 116.205 115.700 -0.264 0.000 2.628 52 S HA 0.123 4.593 4.470 -0.000 0.000 0.246 52 S C 0.756 175.188 174.600 -0.280 0.000 1.062 52 S CA 0.589 58.503 58.200 -0.477 0.000 1.028 52 S CB -0.460 62.305 63.200 -0.725 0.000 0.985 52 S HN 1.129 nan 8.310 nan 0.000 0.551 53 T N 0.404 114.864 114.554 -0.158 0.000 2.909 53 T HA 0.473 4.823 4.350 -0.000 0.000 0.286 53 T C 0.807 175.461 174.700 -0.077 0.000 1.002 53 T CA -0.536 61.506 62.100 -0.098 0.000 1.074 53 T CB 1.217 70.051 68.868 -0.056 0.000 0.984 53 T HN -0.088 nan 8.240 nan 0.000 0.495 54 E N 1.487 121.651 120.200 -0.059 0.000 2.070 54 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 54 E C 2.212 178.794 176.600 -0.029 0.000 1.004 54 E CA 1.696 58.069 56.400 -0.044 0.000 0.805 54 E CB -0.173 29.508 29.700 -0.031 0.000 0.744 54 E HN 0.917 nan 8.360 nan 0.000 0.451 55 E N 0.285 120.472 120.200 -0.023 0.000 2.110 55 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 55 E C 2.225 178.824 176.600 -0.002 0.000 0.988 55 E CA 1.317 57.709 56.400 -0.014 0.000 0.804 55 E CB -0.883 28.809 29.700 -0.014 0.000 0.745 55 E HN 0.274 nan 8.360 nan 0.000 0.458 56 G N 1.743 110.546 108.800 0.005 0.000 2.402 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 56 G C 1.681 176.618 174.900 0.063 0.000 1.162 56 G CA 0.803 45.934 45.100 0.053 0.000 0.777 56 G HN 0.244 nan 8.290 nan 0.000 0.539 57 K N 0.545 120.942 120.400 -0.005 0.000 2.211 57 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 57 K C 2.864 179.465 176.600 0.003 0.000 1.050 57 K CA 0.723 56.997 56.287 -0.022 0.000 0.945 57 K CB -0.103 32.353 32.500 -0.073 0.000 0.732 57 K HN 0.268 nan 8.250 nan 0.000 0.451 58 A N 1.686 124.508 122.820 0.003 0.000 1.933 58 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 58 A C 2.026 179.620 177.584 0.017 0.000 1.175 58 A CA 1.172 53.212 52.037 0.006 0.000 0.628 58 A CB -0.301 18.697 19.000 -0.003 0.000 0.814 58 A HN 0.193 nan 8.150 nan 0.000 0.444 59 R N -0.728 119.786 120.500 0.024 0.000 2.081 59 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 59 R C 2.039 178.403 176.300 0.105 0.000 1.131 59 R CA 1.494 57.592 56.100 -0.003 0.000 0.960 59 R CB -0.558 29.684 30.300 -0.097 0.000 0.856 59 R HN 0.389 nan 8.270 nan 0.000 0.436 60 V N 1.049 121.082 119.914 0.199 0.000 2.358 60 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 60 V C 2.409 178.547 176.094 0.074 0.000 1.047 60 V CA 1.874 64.281 62.300 0.178 0.000 1.035 60 V CB -0.708 31.140 31.823 0.042 0.000 0.658 60 V HN 0.406 nan 8.190 nan 0.000 0.452 61 A N -0.536 122.309 122.820 0.042 0.000 2.084 61 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 61 A C 2.243 179.872 177.584 0.075 0.000 1.161 61 A CA 1.881 53.942 52.037 0.040 0.000 0.653 61 A CB -0.522 18.493 19.000 0.025 0.000 0.802 61 A HN 0.554 nan 8.150 nan 0.000 0.457 62 K N 0.326 120.770 120.400 0.073 0.000 2.160 62 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 62 K C 2.180 178.856 176.600 0.127 0.000 1.047 62 K CA 1.598 57.934 56.287 0.080 0.000 0.930 62 K CB -0.229 32.301 32.500 0.051 0.000 0.720 62 K HN 0.717 nan 8.250 nan 0.000 0.450 63 S N -0.208 115.586 115.700 0.158 0.000 2.547 63 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 63 S C 1.591 176.371 174.600 0.299 0.000 0.980 63 S CA 0.859 59.203 58.200 0.240 0.000 0.941 63 S CB 0.191 63.573 63.200 0.304 0.000 0.763 63 S HN 0.284 nan 8.310 nan 0.000 0.532 64 A N -0.111 122.858 122.820 0.247 0.000 2.508 64 A HA 0.835 5.155 4.320 -0.000 0.000 0.250 64 A C 1.943 179.682 177.584 0.258 0.000 1.208 64 A CA 0.376 52.603 52.037 0.316 0.000 0.960 64 A CB -0.425 18.727 19.000 0.253 0.000 1.099 64 A HN 0.636 nan 8.150 nan 0.000 0.542 65 A N 0.272 123.200 122.820 0.180 0.000 2.070 65 A HA 0.219 4.539 4.320 -0.000 0.000 0.220 65 A C 1.983 179.639 177.584 0.120 0.000 1.159 65 A CA 1.784 53.899 52.037 0.131 0.000 0.656 65 A CB -0.865 18.191 19.000 0.094 0.000 0.800 65 A HN 0.634 nan 8.150 nan 0.000 0.453 66 G N 0.859 109.742 108.800 0.140 0.000 2.630 66 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.195 66 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.195 66 G C 0.744 175.654 174.900 0.016 0.000 1.493 66 G CA 0.556 45.705 45.100 0.081 0.000 0.890 66 G HN 0.638 nan 8.290 nan 0.000 0.475 67 N N -0.436 118.197 118.700 -0.111 0.000 2.321 67 N HA 0.151 4.891 4.740 -0.000 0.000 0.242 67 N C -0.691 174.548 175.510 -0.452 0.000 1.141 67 N CA -0.083 52.794 53.050 -0.289 0.000 0.864 67 N CB 0.615 38.866 38.487 -0.393 0.000 1.100 67 N HN 0.419 nan 8.380 nan 0.000 0.510 68 Y N 0.309 120.711 120.300 0.170 0.000 2.721 68 Y HA 0.144 4.694 4.550 -0.000 0.000 0.251 68 Y C 1.843 177.947 175.900 0.339 0.000 1.136 68 Y CA -0.952 57.324 58.100 0.294 0.000 1.142 68 Y CB 0.028 38.660 38.460 0.287 0.000 1.212 68 Y HN -0.074 nan 8.280 nan 0.000 0.565 69 V N -1.748 118.365 119.914 0.332 0.000 2.370 69 V HA -0.346 3.773 4.120 -0.000 0.000 0.252 69 V C 2.116 178.406 176.094 0.327 0.000 1.068 69 V CA 2.194 64.653 62.300 0.266 0.000 1.061 69 V CB -1.144 30.783 31.823 0.173 0.000 0.656 69 V HN 0.451 nan 8.190 nan 0.000 0.455 70 F N 2.088 122.121 119.950 0.138 0.000 2.664 70 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 70 F C 1.527 177.421 175.800 0.157 0.000 1.164 70 F CA 0.904 58.987 58.000 0.140 0.000 1.472 70 F CB -1.225 37.858 39.000 0.137 0.000 1.108 70 F HN 0.219 nan 8.300 nan 0.000 0.596 71 N N 0.427 119.093 118.700 -0.057 0.000 2.227 71 N HA -0.026 4.714 4.740 -0.000 0.000 0.196 71 N C 1.711 177.212 175.510 -0.016 0.000 1.142 71 N CA 0.523 53.447 53.050 -0.210 0.000 0.887 71 N CB -0.057 38.381 38.487 -0.083 0.000 1.022 71 N HN 0.595 nan 8.380 nan 0.000 0.500 72 E N 1.175 121.420 120.200 0.075 0.000 2.031 72 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 72 E C 1.631 178.255 176.600 0.039 0.000 0.994 72 E CA 0.879 57.321 56.400 0.070 0.000 0.800 72 E CB 0.233 29.994 29.700 0.101 0.000 0.752 72 E HN -0.013 nan 8.360 nan 0.000 0.447 73 R N 1.381 121.913 120.500 0.053 0.000 2.113 73 R HA -0.100 4.240 4.340 -0.000 0.000 0.244 73 R C 0.968 177.304 176.300 0.060 0.000 1.142 73 R CA 1.136 57.272 56.100 0.060 0.000 0.953 73 R CB -0.663 29.686 30.300 0.081 0.000 0.860 73 R HN 0.193 nan 8.270 nan 0.000 0.438 77 D N 1.763 122.136 120.400 -0.044 0.000 2.305 77 D HA 0.185 4.825 4.640 -0.000 0.000 0.206 77 D C 1.002 177.252 176.300 -0.083 0.000 0.974 77 D CA 0.701 54.697 54.000 -0.006 0.000 0.871 77 D CB 0.322 41.185 40.800 0.106 0.000 0.947 77 D HN 0.280 nan 8.370 nan 0.000 0.516 78 A N 0.659 123.270 122.820 -0.348 0.000 2.407 78 A HA 0.204 4.524 4.320 -0.000 0.000 0.248 78 A C 1.635 179.060 177.584 -0.265 0.000 1.082 78 A CA 0.090 51.760 52.037 -0.611 0.000 0.785 78 A CB 0.867 19.151 19.000 -1.194 0.000 1.020 78 A HN 0.040 nan 8.150 nan 0.000 0.489 79 S N 0.800 116.422 115.700 -0.130 0.000 2.348 79 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 79 S C 0.576 175.133 174.600 -0.072 0.000 1.033 79 S CA 1.613 59.816 58.200 0.005 0.000 1.010 79 S CB -0.406 62.908 63.200 0.189 0.000 0.891 79 S HN 0.811 nan 8.310 nan 0.000 0.442 80 H N -1.060 117.913 119.070 -0.161 0.000 2.679 80 H HA 0.630 5.186 4.556 -0.000 0.000 0.360 80 H C -1.276 173.947 175.328 -0.176 0.000 1.105 80 H CA -0.544 55.420 56.048 -0.140 0.000 1.196 80 H CB 1.892 31.596 29.762 -0.097 0.000 1.636 80 H HN 0.034 nan 8.280 nan 0.000 0.531 81 V N 3.717 123.572 119.914 -0.098 0.000 2.407 81 V HA 0.275 4.395 4.120 -0.000 0.000 0.291 81 V C -0.552 175.447 176.094 -0.158 0.000 1.018 81 V CA -0.812 61.403 62.300 -0.141 0.000 0.842 81 V CB 1.718 33.435 31.823 -0.177 0.000 0.996 81 V HN 0.567 nan 8.190 nan 0.000 0.426 82 V N 6.986 126.803 119.914 -0.162 0.000 2.398 82 V HA 0.662 4.782 4.120 -0.000 0.000 0.286 82 V C -0.418 175.498 176.094 -0.296 0.000 1.026 82 V CA -0.165 61.950 62.300 -0.307 0.000 0.868 82 V CB 1.901 33.415 31.823 -0.514 0.000 0.982 82 V HN 0.584 nan 8.190 nan 0.000 0.443 83 V N 7.855 127.559 119.914 -0.350 0.000 2.370 83 V HA 0.458 4.578 4.120 -0.000 0.000 0.279 83 V C -0.246 175.692 176.094 -0.260 0.000 1.029 83 V CA -0.276 61.868 62.300 -0.260 0.000 0.870 83 V CB 1.103 32.743 31.823 -0.305 0.000 0.984 83 V HN 0.794 nan 8.190 nan 0.000 0.451 84 F N 3.614 123.465 119.950 -0.165 0.000 2.411 84 F HA 0.496 5.023 4.527 -0.000 0.000 0.355 84 F C 0.543 176.299 175.800 -0.073 0.000 1.117 84 F CA -0.209 57.725 58.000 -0.110 0.000 1.139 84 F CB 0.909 39.830 39.000 -0.132 0.000 1.120 84 F HN 0.426 nan 8.300 nan 0.000 0.493 85 C N 2.429 121.741 119.300 0.021 0.000 2.561 85 C HA 0.918 5.378 4.460 -0.000 0.000 0.319 85 C C 0.108 175.186 174.990 0.147 0.000 1.198 85 C CA -1.034 58.033 59.018 0.082 0.000 1.665 85 C CB 0.928 28.687 27.740 0.032 0.000 2.258 85 C HN 0.920 nan 8.230 nan 0.000 0.493 86 A N 1.683 124.611 122.820 0.180 0.000 2.340 86 A HA 0.708 5.028 4.320 -0.000 0.000 0.331 86 A C -0.522 177.104 177.584 0.070 0.000 1.140 86 A CA -0.596 51.523 52.037 0.136 0.000 0.801 86 A CB 0.565 19.621 19.000 0.094 0.000 1.234 86 A HN 0.887 nan 8.150 nan 0.000 0.469 87 K N 0.532 120.858 120.400 -0.123 0.000 2.382 87 K HA 0.207 4.527 4.320 -0.000 0.000 0.275 87 K C 1.075 177.509 176.600 -0.277 0.000 1.009 87 K CA 0.667 56.686 56.287 -0.447 0.000 0.970 87 K CB 0.555 32.661 32.500 -0.657 0.000 0.934 87 K HN 0.815 nan 8.250 nan 0.000 0.479 88 T N -1.130 113.251 114.554 -0.289 0.000 3.088 88 T HA 0.219 4.569 4.350 -0.000 0.000 0.259 88 T C 0.551 175.169 174.700 -0.137 0.000 1.122 88 T CA 0.153 62.160 62.100 -0.156 0.000 1.095 88 T CB 0.181 68.974 68.868 -0.125 0.000 0.930 88 T HN 0.583 nan 8.240 nan 0.000 0.508 92 D N -0.224 120.228 120.400 0.087 0.000 2.269 92 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 92 D C 2.031 178.388 176.300 0.096 0.000 0.963 92 D CA 0.687 54.738 54.000 0.085 0.000 0.864 92 D CB 0.298 41.130 40.800 0.054 0.000 0.936 92 D HN 0.246 nan 8.370 nan 0.000 0.505 93 V N 0.125 120.105 119.914 0.110 0.000 2.427 93 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 93 V C 2.026 178.203 176.094 0.138 0.000 1.051 93 V CA 1.066 63.430 62.300 0.106 0.000 1.048 93 V CB -0.390 31.500 31.823 0.112 0.000 0.666 93 V HN 0.450 nan 8.190 nan 0.000 0.456 94 W N -0.086 121.214 121.300 -0.000 0.000 2.443 94 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 94 W C 2.094 178.615 176.519 0.004 0.000 1.202 94 W CA 0.859 58.201 57.345 -0.004 0.000 1.312 94 W CB -0.087 29.357 29.460 -0.026 0.000 1.120 94 W HN 0.222 nan 8.180 nan 0.000 0.536 95 L N 1.592 122.940 121.223 0.208 0.000 2.079 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 95 L C 2.493 179.385 176.870 0.037 0.000 1.081 95 L CA 2.029 56.946 54.840 0.128 0.000 0.752 95 L CB -1.493 40.649 42.059 0.139 0.000 0.896 95 L HN -0.030 nan 8.230 nan 0.000 0.433 96 K N -0.804 119.610 120.400 0.024 0.000 2.062 96 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 96 K C 2.179 178.750 176.600 -0.048 0.000 1.051 96 K CA 0.956 57.244 56.287 0.002 0.000 0.941 96 K CB -0.150 32.356 32.500 0.011 0.000 0.719 96 K HN 0.134 nan 8.250 nan 0.000 0.440 97 L N 1.026 122.175 121.223 -0.123 0.000 2.042 97 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 97 L C 1.985 178.710 176.870 -0.243 0.000 1.076 97 L CA 1.407 56.113 54.840 -0.222 0.000 0.749 97 L CB -0.291 41.523 42.059 -0.408 0.000 0.893 97 L HN 0.005 nan 8.230 nan 0.000 0.432 98 V N -1.637 118.115 119.914 -0.269 0.000 2.244 98 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 98 V C 2.441 178.511 176.094 -0.039 0.000 1.042 98 V CA 1.676 63.866 62.300 -0.184 0.000 1.006 98 V CB -0.571 31.172 31.823 -0.132 0.000 0.641 98 V HN 0.370 nan 8.190 nan 0.000 0.446 99 V N 0.320 120.256 119.914 0.037 0.000 2.392 99 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 99 V C 2.196 178.399 176.094 0.181 0.000 1.059 99 V CA 2.540 64.940 62.300 0.167 0.000 1.051 99 V CB -0.533 31.373 31.823 0.139 0.000 0.658 99 V HN 0.613 nan 8.190 nan 0.000 0.455 100 D N -0.838 119.603 120.400 0.067 0.000 2.144 100 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 100 D C 2.095 178.408 176.300 0.021 0.000 0.978 100 D CA 1.465 55.496 54.000 0.052 0.000 0.833 100 D CB -0.169 40.633 40.800 0.004 0.000 0.961 100 D HN 0.548 nan 8.370 nan 0.000 0.470 101 Q N 0.956 120.739 119.800 -0.029 0.000 2.123 101 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 101 Q C 1.760 177.716 176.000 -0.073 0.000 0.966 101 Q CA 1.315 57.083 55.803 -0.059 0.000 0.845 101 Q CB -0.047 28.632 28.738 -0.098 0.000 0.907 101 Q HN 0.264 nan 8.270 nan 0.000 0.439 102 E N -0.070 120.081 120.200 -0.081 0.000 2.110 102 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 102 E C 1.425 177.816 176.600 -0.348 0.000 0.988 102 E CA 1.205 57.468 56.400 -0.230 0.000 0.804 102 E CB -0.080 29.456 29.700 -0.273 0.000 0.745 102 E HN 0.478 nan 8.360 nan 0.000 0.458 103 D N 0.520 120.858 120.400 -0.104 0.000 2.097 103 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 103 D C 1.862 178.153 176.300 -0.015 0.000 0.989 103 D CA 1.507 55.535 54.000 0.046 0.000 0.827 103 D CB -0.065 40.907 40.800 0.286 0.000 0.966 103 D HN 0.108 nan 8.370 nan 0.000 0.456 104 A N 0.146 122.957 122.820 -0.015 0.000 2.015 104 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 104 A C 1.720 179.281 177.584 -0.038 0.000 1.163 104 A CA 1.529 53.556 52.037 -0.017 0.000 0.646 104 A CB -0.352 18.639 19.000 -0.015 0.000 0.806 104 A HN 0.195 nan 8.150 nan 0.000 0.448 105 D N -0.830 119.527 120.400 -0.072 0.000 2.349 105 D HA 0.210 4.850 4.640 -0.000 0.000 0.224 105 D C 1.157 177.406 176.300 -0.086 0.000 1.029 105 D CA 1.050 55.009 54.000 -0.069 0.000 0.879 105 D CB -0.079 40.675 40.800 -0.076 0.000 0.906 105 D HN 0.584 nan 8.370 nan 0.000 0.528 106 G N 1.806 110.543 108.800 -0.105 0.000 2.248 106 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 106 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 106 G C 0.794 175.603 174.900 -0.152 0.000 1.082 106 G CA -0.230 44.815 45.100 -0.092 0.000 0.863 106 G HN 0.335 nan 8.290 nan 0.000 0.495 107 R N -1.035 119.256 120.500 -0.349 0.000 2.362 107 R HA 0.349 4.689 4.340 -0.000 0.000 0.227 107 R C -0.002 176.057 176.300 -0.402 0.000 0.905 107 R CA 0.185 56.022 56.100 -0.439 0.000 1.067 107 R CB 0.396 30.319 30.300 -0.627 0.000 1.078 107 R HN 0.438 nan 8.270 nan 0.000 0.516 108 F N -0.720 119.239 119.950 0.014 0.000 2.496 108 F HA 0.364 4.891 4.527 -0.000 0.000 0.341 108 F C 0.859 176.666 175.800 0.011 0.000 1.134 108 F CA -1.026 56.982 58.000 0.013 0.000 0.968 108 F CB 1.811 40.818 39.000 0.011 0.000 1.205 108 F HN -0.099 nan 8.300 nan 0.000 0.436 109 A N 1.866 124.806 122.820 0.199 0.000 2.072 109 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 109 A C 0.898 178.536 177.584 0.089 0.000 1.156 109 A CA 1.173 53.276 52.037 0.110 0.000 0.701 109 A CB -0.226 18.822 19.000 0.079 0.000 0.816 109 A HN 0.660 nan 8.150 nan 0.000 0.458 110 T N -5.586 109.024 114.554 0.092 0.000 2.883 110 T HA 0.516 4.866 4.350 -0.000 0.000 0.301 110 T C -2.483 172.224 174.700 0.012 0.000 1.158 110 T CA -1.207 60.919 62.100 0.044 0.000 1.007 110 T CB 2.061 70.942 68.868 0.023 0.000 1.186 110 T HN -0.093 nan 8.240 nan 0.000 0.499 111 P HA -0.037 nan 4.420 nan 0.000 0.220 111 P C 0.789 178.034 177.300 -0.092 0.000 1.148 111 P CA 1.094 64.167 63.100 -0.046 0.000 0.803 111 P CB 0.239 31.924 31.700 -0.026 0.000 0.782 112 E N 0.863 121.023 120.200 -0.067 0.000 2.072 112 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 112 E C 2.363 178.893 176.600 -0.118 0.000 0.985 112 E CA 1.473 57.828 56.400 -0.076 0.000 0.801 112 E CB -1.237 28.438 29.700 -0.042 0.000 0.750 112 E HN 0.190 nan 8.360 nan 0.000 0.452 113 A N 1.293 124.049 122.820 -0.106 0.000 1.908 113 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 113 A C 2.113 179.432 177.584 -0.442 0.000 1.181 113 A CA 1.957 53.920 52.037 -0.124 0.000 0.627 113 A CB -0.489 18.533 19.000 0.036 0.000 0.818 113 A HN 0.175 nan 8.150 nan 0.000 0.445 114 K N -0.349 119.634 120.400 -0.695 0.000 2.025 114 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 114 K C 2.172 178.402 176.600 -0.618 0.000 1.049 114 K CA 1.253 56.779 56.287 -1.268 0.000 0.933 114 K CB -0.377 31.672 32.500 -0.751 0.000 0.714 114 K HN 0.330 nan 8.250 nan 0.000 0.438 115 A N 1.200 123.824 122.820 -0.328 0.000 1.883 115 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 115 A C 2.385 179.879 177.584 -0.150 0.000 1.186 115 A CA 2.055 53.982 52.037 -0.183 0.000 0.624 115 A CB -1.041 17.888 19.000 -0.118 0.000 0.822 115 A HN 0.514 nan 8.150 nan 0.000 0.444 116 A N 0.227 122.957 122.820 -0.150 0.000 1.908 116 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 116 A C 2.099 179.651 177.584 -0.055 0.000 1.181 116 A CA 1.968 53.953 52.037 -0.086 0.000 0.627 116 A CB -0.748 18.214 19.000 -0.064 0.000 0.818 116 A HN 0.671 nan 8.150 nan 0.000 0.445 117 N N -0.165 118.471 118.700 -0.107 0.000 2.142 117 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 117 N C 1.509 177.044 175.510 0.042 0.000 1.023 117 N CA 1.909 54.965 53.050 0.009 0.000 0.852 117 N CB -0.275 38.235 38.487 0.039 0.000 0.998 117 N HN 0.504 nan 8.380 nan 0.000 0.424 118 D N 0.613 120.993 120.400 -0.035 0.000 2.117 118 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 118 D C 2.094 178.421 176.300 0.045 0.000 0.982 118 D CA 1.101 55.111 54.000 0.016 0.000 0.828 118 D CB -0.093 40.691 40.800 -0.027 0.000 0.967 118 D HN 0.251 nan 8.370 nan 0.000 0.464 119 K N -0.250 120.159 120.400 0.015 0.000 2.097 119 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 119 K C 2.130 178.773 176.600 0.071 0.000 1.049 119 K CA 1.507 57.810 56.287 0.027 0.000 0.933 119 K CB -0.485 32.006 32.500 -0.016 0.000 0.717 119 K HN 0.213 nan 8.250 nan 0.000 0.442 120 G N 1.286 110.138 108.800 0.087 0.000 2.421 120 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 120 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 120 G C 1.639 176.735 174.900 0.327 0.000 1.171 120 G CA 0.840 46.046 45.100 0.176 0.000 0.775 120 G HN 0.352 nan 8.290 nan 0.000 0.543 121 R N 0.441 121.112 120.500 0.286 0.000 2.075 121 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 121 R C 2.502 178.971 176.300 0.281 0.000 1.126 121 R CA 1.414 57.714 56.100 0.333 0.000 0.963 121 R CB -0.183 30.264 30.300 0.245 0.000 0.858 121 R HN 0.274 nan 8.270 nan 0.000 0.435 122 K N -0.518 119.991 120.400 0.180 0.000 2.148 122 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 122 K C 1.812 178.447 176.600 0.057 0.000 1.050 122 K CA 1.259 57.615 56.287 0.115 0.000 0.942 122 K CB -0.230 32.315 32.500 0.076 0.000 0.724 122 K HN 0.108 nan 8.250 nan 0.000 0.446 123 F N 1.062 120.943 119.950 -0.115 0.000 2.026 123 F HA -0.230 4.297 4.527 0.000 0.000 0.296 123 F C 1.712 177.289 175.800 -0.371 0.000 1.133 123 F CA 1.635 59.448 58.000 -0.312 0.000 1.188 123 F CB -0.413 38.267 39.000 -0.533 0.000 0.968 123 F HN -0.114 nan 8.300 nan 0.000 0.476 124 F N 0.263 120.242 119.950 0.048 0.000 2.234 124 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 124 F C 2.534 178.217 175.800 -0.195 0.000 1.087 124 F CA 0.870 58.789 58.000 -0.135 0.000 1.340 124 F CB -1.186 37.869 39.000 0.092 0.000 1.031 124 F HN 0.099 nan 8.300 nan 0.000 0.500 125 A N -0.519 122.396 122.820 0.158 0.000 1.902 125 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 125 A C 1.198 178.777 177.584 -0.009 0.000 1.181 125 A CA 1.264 53.413 52.037 0.186 0.000 0.623 125 A CB -0.656 18.485 19.000 0.236 0.000 0.818 125 A HN 0.149 nan 8.150 nan 0.000 0.443 129 R N 2.140 122.583 120.500 -0.095 0.000 2.055 129 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 129 R C 1.696 177.792 176.300 -0.340 0.000 1.135 129 R CA 1.529 57.556 56.100 -0.122 0.000 0.959 129 R CB 0.162 30.432 30.300 -0.051 0.000 0.854 129 R HN 0.123 nan 8.270 nan 0.000 0.431 130 K N 0.415 120.607 120.400 -0.346 0.000 1.991 130 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 130 K C 1.816 178.083 176.600 -0.556 0.000 1.038 130 K CA 1.776 57.818 56.287 -0.408 0.000 0.943 130 K CB -0.339 32.012 32.500 -0.249 0.000 0.736 130 K HN 0.103 nan 8.250 nan 0.000 0.440 131 D N 0.134 120.304 120.400 -0.383 0.000 2.085 131 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 131 D C 1.769 177.942 176.300 -0.211 0.000 0.981 131 D CA 0.986 54.827 54.000 -0.266 0.000 0.834 131 D CB -0.307 40.346 40.800 -0.244 0.000 0.992 131 D HN -0.065 nan 8.370 nan 0.000 0.457 132 L N 0.075 121.156 121.223 -0.236 0.000 2.179 132 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 132 L C 0.446 177.330 176.870 0.024 0.000 1.096 132 L CA 0.999 55.777 54.840 -0.105 0.000 0.779 132 L CB -1.070 40.903 42.059 -0.143 0.000 0.922 132 L HN 0.266 nan 8.230 nan 0.000 0.443 133 H N 0.014 119.069 119.070 -0.024 0.000 2.791 133 H HA -0.164 4.392 4.556 -0.000 0.000 0.302 133 H C 0.255 175.603 175.328 0.034 0.000 1.198 133 H CA 0.903 56.953 56.048 0.003 0.000 1.145 133 H CB -1.350 28.407 29.762 -0.008 0.000 1.385 133 H HN 0.591 nan 8.280 nan 0.000 0.409 134 D N -0.216 120.262 120.400 0.130 0.000 2.599 134 D HA -0.013 4.627 4.640 -0.000 0.000 0.249 134 D C 1.147 177.553 176.300 0.176 0.000 1.313 134 D CA 0.338 54.426 54.000 0.147 0.000 0.815 134 D CB -0.054 40.835 40.800 0.149 0.000 1.077 134 D HN 0.323 nan 8.370 nan 0.000 0.492 135 D N 1.332 121.837 120.400 0.176 0.000 2.218 135 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 135 D C 1.686 178.095 176.300 0.181 0.000 0.976 135 D CA 1.175 55.324 54.000 0.248 0.000 0.853 135 D CB -0.262 40.680 40.800 0.236 0.000 0.939 135 D HN 0.238 nan 8.370 nan 0.000 0.481 136 A N 0.941 123.825 122.820 0.107 0.000 1.898 136 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 136 A C 2.242 179.864 177.584 0.062 0.000 1.181 136 A CA 1.706 53.776 52.037 0.055 0.000 0.620 136 A CB -0.748 18.276 19.000 0.040 0.000 0.819 136 A HN 0.392 nan 8.150 nan 0.000 0.442 137 E N -1.671 118.583 120.200 0.090 0.000 2.107 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 137 E C 0.966 177.630 176.600 0.108 0.000 0.982 137 E CA 0.257 56.706 56.400 0.081 0.000 0.809 137 E CB -0.182 29.566 29.700 0.080 0.000 0.756 137 E HN 0.642 nan 8.360 nan 0.000 0.459 141 K N 0.415 120.847 120.400 0.052 0.000 2.097 141 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 141 K C 1.890 178.553 176.600 0.105 0.000 1.050 141 K CA 1.517 57.839 56.287 0.059 0.000 0.938 141 K CB -0.054 32.462 32.500 0.026 0.000 0.718 141 K HN 0.434 nan 8.250 nan 0.000 0.442 142 Q N 0.397 120.202 119.800 0.009 0.000 2.124 142 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 142 Q C 2.276 178.489 176.000 0.356 0.000 0.977 142 Q CA 1.104 56.956 55.803 0.081 0.000 0.850 142 Q CB -0.525 28.117 28.738 -0.159 0.000 0.901 142 Q HN 0.138 nan 8.270 nan 0.000 0.429 143 V N 0.246 120.377 119.914 0.362 0.000 2.343 143 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 143 V C 1.976 178.184 176.094 0.190 0.000 1.051 143 V CA 1.588 64.134 62.300 0.410 0.000 1.036 143 V CB -0.729 31.293 31.823 0.333 0.000 0.654 143 V HN 0.232 nan 8.190 nan 0.000 0.451 144 Y N -0.457 119.876 120.300 0.056 0.000 2.293 144 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 144 Y C 2.238 178.125 175.900 -0.020 0.000 1.137 144 Y CA 1.606 59.689 58.100 -0.028 0.000 1.202 144 Y CB -0.244 38.212 38.460 -0.007 0.000 0.990 144 Y HN 0.161 nan 8.280 nan 0.000 0.537 145 L N -0.053 121.290 121.223 0.199 0.000 2.083 145 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 145 L C 2.372 179.303 176.870 0.102 0.000 1.083 145 L CA 1.509 56.436 54.840 0.146 0.000 0.752 145 L CB -0.411 41.748 42.059 0.166 0.000 0.899 145 L HN 0.229 nan 8.230 nan 0.000 0.433 146 N N -0.216 118.547 118.700 0.105 0.000 2.142 146 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 146 N C 1.767 177.238 175.510 -0.066 0.000 1.023 146 N CA 1.836 54.891 53.050 0.009 0.000 0.852 146 N CB -0.133 38.292 38.487 -0.104 0.000 0.998 146 N HN 0.254 nan 8.380 nan 0.000 0.424 147 V N 0.876 120.607 119.914 -0.306 0.000 2.332 147 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 147 V C 2.507 178.509 176.094 -0.153 0.000 1.055 147 V CA 2.042 64.018 62.300 -0.541 0.000 1.038 147 V CB -1.257 30.091 31.823 -0.792 0.000 0.651 147 V HN 0.453 nan 8.190 nan 0.000 0.450 148 G N -0.128 108.628 108.800 -0.073 0.000 2.418 148 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 148 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 148 G C 1.535 176.443 174.900 0.014 0.000 1.158 148 G CA 0.981 46.076 45.100 -0.009 0.000 0.771 148 G HN 0.527 nan 8.290 nan 0.000 0.545 149 N N 0.075 118.798 118.700 0.038 0.000 2.120 149 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 149 N C 2.047 177.598 175.510 0.069 0.000 1.024 149 N CA 1.081 54.162 53.050 0.051 0.000 0.852 149 N CB -0.288 38.240 38.487 0.068 0.000 1.003 149 N HN 0.343 nan 8.380 nan 0.000 0.424 150 F N 1.757 121.663 119.950 -0.073 0.000 2.102 150 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 150 F C 2.312 178.073 175.800 -0.066 0.000 1.105 150 F CA 1.070 59.035 58.000 -0.060 0.000 1.239 150 F CB -0.158 38.854 39.000 0.020 0.000 0.991 150 F HN -0.009 nan 8.300 nan 0.000 0.474 151 L N -0.356 120.833 121.223 -0.057 0.000 2.042 151 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 151 L C 2.365 179.128 176.870 -0.178 0.000 1.076 151 L CA 0.972 55.718 54.840 -0.157 0.000 0.749 151 L CB -0.805 41.213 42.059 -0.068 0.000 0.893 151 L HN 0.286 nan 8.230 nan 0.000 0.432 152 L N 0.056 121.210 121.223 -0.115 0.000 2.109 152 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 152 L C 2.344 179.135 176.870 -0.132 0.000 1.086 152 L CA 1.796 56.578 54.840 -0.097 0.000 0.760 152 L CB -0.858 41.169 42.059 -0.052 0.000 0.910 152 L HN 0.102 nan 8.230 nan 0.000 0.437 153 G N -0.540 108.162 108.800 -0.163 0.000 2.453 153 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 153 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 153 G C 1.600 176.347 174.900 -0.255 0.000 1.201 153 G CA 1.601 46.591 45.100 -0.183 0.000 0.784 153 G HN 0.452 nan 8.290 nan 0.000 0.545 154 V N -0.817 118.839 119.914 -0.430 0.000 2.490 154 V HA 0.100 4.220 4.120 -0.000 0.000 0.250 154 V C 2.883 178.827 176.094 -0.250 0.000 1.061 154 V CA 1.967 64.021 62.300 -0.410 0.000 1.064 154 V CB -0.965 30.487 31.823 -0.619 0.000 0.670 154 V HN 0.421 nan 8.190 nan 0.000 0.461 155 A N 0.654 123.347 122.820 -0.212 0.000 1.969 155 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 155 A C 2.441 179.968 177.584 -0.096 0.000 1.169 155 A CA 1.942 53.901 52.037 -0.130 0.000 0.635 155 A CB -0.906 18.030 19.000 -0.106 0.000 0.810 155 A HN 0.987 nan 8.150 nan 0.000 0.445 156 A N -0.937 121.820 122.820 -0.105 0.000 2.066 156 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 156 A C 1.615 179.155 177.584 -0.073 0.000 1.157 156 A CA 0.993 52.984 52.037 -0.077 0.000 0.670 156 A CB -0.241 18.715 19.000 -0.074 0.000 0.804 156 A HN 0.347 nan 8.150 nan 0.000 0.453 157 L N -0.862 120.302 121.223 -0.098 0.000 2.599 157 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 157 L C 1.668 178.504 176.870 -0.057 0.000 1.141 157 L CA 1.284 56.074 54.840 -0.085 0.000 0.877 157 L CB -1.418 40.571 42.059 -0.117 0.000 1.009 157 L HN 0.649 nan 8.230 nan 0.000 0.447 158 G N 0.020 108.791 108.800 -0.048 0.000 2.147 158 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 158 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 158 G C 0.225 175.121 174.900 -0.006 0.000 1.005 158 G CA 0.160 45.257 45.100 -0.004 0.000 0.713 158 G HN 0.316 nan 8.290 nan 0.000 0.515 159 L N 0.011 121.178 121.223 -0.093 0.000 2.334 159 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 159 L C -0.141 176.646 176.870 -0.139 0.000 1.020 159 L CA -1.172 53.558 54.840 -0.183 0.000 0.812 159 L CB 1.169 43.087 42.059 -0.236 0.000 1.264 159 L HN -0.042 nan 8.230 nan 0.000 0.439 160 D N 0.863 121.184 120.400 -0.131 0.000 2.229 160 D HA 0.740 5.380 4.640 -0.000 0.000 0.249 160 D C -0.511 175.796 176.300 0.010 0.000 1.027 160 D CA 0.063 54.023 54.000 -0.067 0.000 0.923 160 D CB 2.202 42.996 40.800 -0.010 0.000 1.174 160 D HN 0.640 nan 8.370 nan 0.000 0.443 161 A N 0.525 123.312 122.820 -0.056 0.000 2.564 161 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 161 A C -1.728 175.852 177.584 -0.005 0.000 1.102 161 A CA -0.647 51.435 52.037 0.076 0.000 0.660 161 A CB 1.749 20.735 19.000 -0.024 0.000 1.283 161 A HN 0.382 nan 8.150 nan 0.000 0.430 162 V N 1.397 121.365 119.914 0.090 0.000 2.737 162 V HA 0.653 4.772 4.120 -0.000 0.000 0.298 162 V C -2.975 173.137 176.094 0.030 0.000 1.163 162 V CA -1.541 60.768 62.300 0.015 0.000 0.925 162 V CB 2.684 34.516 31.823 0.015 0.000 1.037 162 V HN 0.802 nan 8.190 nan 0.000 0.433 163 P HA 0.435 nan 4.420 nan 0.000 0.280 163 P C -1.181 176.124 177.300 0.009 0.000 1.244 163 P CA -0.216 62.874 63.100 -0.016 0.000 0.784 163 P CB 1.209 32.881 31.700 -0.047 0.000 0.913 164 I N 3.109 123.689 120.570 0.016 0.000 2.436 164 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 164 I C 1.121 177.377 176.117 0.232 0.000 1.010 164 I CA -0.442 60.907 61.300 0.082 0.000 1.098 164 I CB 1.881 39.892 38.000 0.019 0.000 1.266 164 I HN 0.435 nan 8.210 nan 0.000 0.434 165 E N 3.206 123.547 120.200 0.235 0.000 2.434 165 E HA 0.133 4.483 4.350 -0.000 0.000 0.207 165 E C 1.192 177.793 176.600 0.003 0.000 0.929 165 E CA -0.079 56.437 56.400 0.193 0.000 1.001 165 E CB 0.797 30.567 29.700 0.117 0.000 1.016 165 E HN 0.800 nan 8.360 nan 0.000 0.502 166 G N 2.150 111.000 108.800 0.083 0.000 2.778 166 G HA2 0.321 4.281 3.960 -0.000 0.000 0.287 166 G HA3 0.321 4.281 3.960 -0.000 0.000 0.287 166 G C -0.481 174.129 174.900 -0.485 0.000 0.747 166 G CA 0.191 45.184 45.100 -0.178 0.000 1.961 166 G HN 0.123 nan 8.290 nan 0.000 0.539 167 F N -1.050 118.242 119.950 -1.096 0.000 2.744 167 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 167 F C -1.471 174.081 175.800 -0.412 0.000 1.144 167 F CA -1.952 55.654 58.000 -0.657 0.000 0.938 167 F CB 1.228 40.112 39.000 -0.193 0.000 1.292 167 F HN 0.069 nan 8.300 nan 0.000 0.444 168 D N 1.849 122.266 120.400 0.028 0.000 2.365 168 D HA 0.424 5.064 4.640 -0.000 0.000 0.237 168 D C 0.976 177.322 176.300 0.077 0.000 1.190 168 D CA 0.523 54.549 54.000 0.043 0.000 0.867 168 D CB 1.925 42.853 40.800 0.214 0.000 1.050 168 D HN 0.856 nan 8.370 nan 0.000 0.491 169 A N 3.877 126.611 122.820 -0.143 0.000 1.972 169 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 169 A C 2.091 179.750 177.584 0.126 0.000 1.169 169 A CA 1.695 53.767 52.037 0.058 0.000 0.635 169 A CB -0.242 18.721 19.000 -0.063 0.000 0.810 169 A HN 0.625 nan 8.150 nan 0.000 0.446 170 A N -0.029 122.837 122.820 0.076 0.000 1.933 170 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 170 A C 2.017 179.663 177.584 0.103 0.000 1.175 170 A CA 1.547 53.632 52.037 0.080 0.000 0.628 170 A CB -0.430 18.604 19.000 0.057 0.000 0.814 170 A HN 0.410 nan 8.150 nan 0.000 0.444 171 I N -0.747 119.898 120.570 0.124 0.000 2.202 171 I HA -0.177 3.992 4.170 -0.000 0.000 0.242 171 I C 2.443 178.649 176.117 0.148 0.000 1.091 171 I CA 1.151 62.525 61.300 0.124 0.000 1.368 171 I CB -1.229 36.857 38.000 0.143 0.000 1.058 171 I HN 0.327 nan 8.210 nan 0.000 0.410 172 L N 1.286 122.640 121.223 0.218 0.000 2.012 172 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 172 L C 2.065 179.099 176.870 0.274 0.000 1.073 172 L CA 1.996 57.000 54.840 0.273 0.000 0.748 172 L CB -0.959 41.292 42.059 0.320 0.000 0.891 172 L HN 0.172 nan 8.230 nan 0.000 0.431 173 D N -0.304 120.224 120.400 0.213 0.000 2.104 173 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 173 D C 2.202 178.588 176.300 0.144 0.000 0.994 173 D CA 1.646 55.752 54.000 0.177 0.000 0.830 173 D CB -0.315 40.563 40.800 0.130 0.000 0.959 173 D HN 0.475 nan 8.370 nan 0.000 0.452 174 A N 0.740 123.622 122.820 0.102 0.000 1.877 174 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 174 A C 2.137 179.732 177.584 0.017 0.000 1.186 174 A CA 1.994 54.065 52.037 0.055 0.000 0.620 174 A CB -0.675 18.349 19.000 0.041 0.000 0.822 174 A HN 0.166 nan 8.150 nan 0.000 0.443 175 E N -0.704 119.494 120.200 -0.002 0.000 2.130 175 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 175 E C 0.792 177.171 176.600 -0.368 0.000 0.998 175 E CA 1.492 57.783 56.400 -0.181 0.000 0.806 175 E CB -0.368 29.215 29.700 -0.194 0.000 0.738 175 E HN 0.595 nan 8.360 nan 0.000 0.459 176 F N -0.906 119.052 119.950 0.013 0.000 2.647 176 F HA 0.365 4.892 4.527 -0.000 0.000 0.300 176 F C 1.308 177.108 175.800 0.000 0.000 1.106 176 F CA 0.233 58.234 58.000 0.002 0.000 1.313 176 F CB 0.789 39.786 39.000 -0.005 0.000 1.007 176 F HN 0.126 nan 8.300 nan 0.000 0.536 177 G N 0.921 109.785 108.800 0.107 0.000 2.341 177 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.292 177 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.292 177 G C 1.029 175.984 174.900 0.092 0.000 1.021 177 G CA 0.379 45.525 45.100 0.076 0.000 0.905 177 G HN 0.295 nan 8.290 nan 0.000 0.508 178 L N -0.220 121.076 121.223 0.121 0.000 1.994 178 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 178 L C 2.824 179.753 176.870 0.099 0.000 1.071 178 L CA 2.368 57.281 54.840 0.122 0.000 0.745 178 L CB -0.527 41.616 42.059 0.140 0.000 0.892 178 L HN 0.222 nan 8.230 nan 0.000 0.431 179 K N 0.274 120.715 120.400 0.067 0.000 2.074 179 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 179 K C 1.812 178.413 176.600 0.002 0.000 1.048 179 K CA 1.303 57.606 56.287 0.026 0.000 0.926 179 K CB -0.684 31.829 32.500 0.023 0.000 0.713 179 K HN 0.504 nan 8.250 nan 0.000 0.444 180 E N 1.106 121.315 120.200 0.016 0.000 2.265 180 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 180 E C 1.283 177.883 176.600 0.000 0.000 0.996 180 E CA 1.031 57.435 56.400 0.005 0.000 0.832 180 E CB -0.240 29.468 29.700 0.014 0.000 0.756 180 E HN 0.362 nan 8.360 nan 0.000 0.491 181 K N -0.159 120.255 120.400 0.023 0.000 2.393 181 K HA 0.170 4.490 4.320 -0.000 0.000 0.193 181 K C 0.788 177.343 176.600 -0.075 0.000 1.026 181 K CA 0.501 56.812 56.287 0.040 0.000 1.064 181 K CB 0.598 33.165 32.500 0.111 0.000 0.833 181 K HN 0.273 nan 8.250 nan 0.000 0.521 182 G N 0.741 109.434 108.800 -0.178 0.000 2.135 182 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.183 182 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.183 182 G C -0.583 173.842 174.900 -0.791 0.000 1.004 182 G CA -0.431 44.382 45.100 -0.478 0.000 0.677 182 G HN 0.192 nan 8.290 nan 0.000 0.512 183 Y N -1.140 119.091 120.300 -0.116 0.000 2.665 183 Y HA 0.849 5.399 4.550 -0.000 0.000 0.336 183 Y C 0.373 176.249 175.900 -0.040 0.000 1.085 183 Y CA -0.463 57.577 58.100 -0.099 0.000 1.096 183 Y CB 2.155 40.543 38.460 -0.120 0.000 1.301 183 Y HN 0.246 nan 8.280 nan 0.000 0.493 184 T N 0.737 115.392 114.554 0.169 0.000 3.105 184 T HA 0.428 4.778 4.350 -0.000 0.000 0.321 184 T C -1.211 173.580 174.700 0.151 0.000 1.135 184 T CA -0.837 61.340 62.100 0.128 0.000 1.053 184 T CB 0.467 69.384 68.868 0.082 0.000 1.133 184 T HN 0.774 nan 8.240 nan 0.000 0.463 185 S N 4.443 120.247 115.700 0.172 0.000 2.564 185 S HA 0.489 4.959 4.470 -0.000 0.000 0.278 185 S C 0.899 175.667 174.600 0.280 0.000 1.333 185 S CA -0.635 57.699 58.200 0.223 0.000 1.048 185 S CB 0.745 64.120 63.200 0.290 0.000 0.900 185 S HN 0.684 nan 8.310 nan 0.000 0.505 186 L N 1.581 122.984 121.223 0.301 0.000 2.663 186 L HA 0.377 4.717 4.340 -0.000 0.000 0.218 186 L C -0.598 176.466 176.870 0.323 0.000 1.043 186 L CA -0.031 54.973 54.840 0.272 0.000 0.876 186 L CB 0.420 42.604 42.059 0.208 0.000 1.263 186 L HN 0.515 nan 8.230 nan 0.000 0.486 187 V N 0.232 120.278 119.914 0.220 0.000 2.888 187 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 187 V C -0.804 175.295 176.094 0.008 0.000 1.114 187 V CA -0.728 61.632 62.300 0.099 0.000 0.940 187 V CB 2.796 34.441 31.823 -0.297 0.000 1.021 187 V HN -0.223 nan 8.190 nan 0.000 0.426 188 V N 3.807 123.622 119.914 -0.166 0.000 2.409 188 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 188 V C -0.481 175.560 176.094 -0.088 0.000 1.020 188 V CA -0.547 61.596 62.300 -0.262 0.000 0.848 188 V CB 1.922 33.361 31.823 -0.640 0.000 0.990 188 V HN 0.620 nan 8.190 nan 0.000 0.430 189 V N 7.566 127.495 119.914 0.025 0.000 2.305 189 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 189 V C -2.527 173.599 176.094 0.053 0.000 1.020 189 V CA -1.799 60.559 62.300 0.097 0.000 0.811 189 V CB 1.602 33.608 31.823 0.305 0.000 1.031 189 V HN 0.706 nan 8.190 nan 0.000 0.439 190 P HA 0.320 nan 4.420 nan 0.000 0.280 190 P C -0.780 176.431 177.300 -0.147 0.000 1.244 190 P CA 0.024 62.997 63.100 -0.212 0.000 0.784 190 P CB 1.473 32.925 31.700 -0.412 0.000 0.913 191 V N 2.029 121.839 119.914 -0.174 0.000 2.789 191 V HA 0.984 5.104 4.120 -0.000 0.000 0.311 191 V C -0.230 175.816 176.094 -0.081 0.000 1.073 191 V CA 0.175 62.454 62.300 -0.035 0.000 0.921 191 V CB 1.600 33.419 31.823 -0.006 0.000 1.009 191 V HN 0.776 nan 8.190 nan 0.000 0.426 192 G N 4.204 113.033 108.800 0.049 0.000 2.609 192 G HA2 0.312 4.272 3.960 -0.000 0.000 0.082 192 G HA3 0.312 4.272 3.960 -0.000 0.000 0.082 192 G C -1.252 173.557 174.900 -0.153 0.000 1.075 192 G CA -0.375 44.712 45.100 -0.023 0.000 1.172 192 G HN 1.014 nan 8.290 nan 0.000 0.532 193 H N 1.273 120.514 119.070 0.284 0.000 2.667 193 H HA 0.368 4.924 4.556 -0.000 0.000 0.353 193 H C -0.339 175.027 175.328 0.063 0.000 1.072 193 H CA -0.389 55.734 56.048 0.125 0.000 1.214 193 H CB 1.410 31.180 29.762 0.014 0.000 1.600 193 H HN 0.785 nan 8.280 nan 0.000 0.527 194 H N 1.253 120.335 119.070 0.020 0.000 2.790 194 H HA 0.160 4.716 4.556 -0.000 0.000 0.358 194 H C -0.133 175.181 175.328 -0.023 0.000 1.103 194 H CA -0.160 55.798 56.048 -0.150 0.000 1.426 194 H CB 0.795 30.469 29.762 -0.146 0.000 1.424 194 H HN 0.553 nan 8.280 nan 0.000 0.599 195 S N 1.680 117.374 115.700 -0.010 0.000 2.719 195 S HA 0.138 4.608 4.470 -0.000 0.000 0.285 195 S C 1.214 175.848 174.600 0.057 0.000 1.137 195 S CA -0.364 57.829 58.200 -0.011 0.000 1.012 195 S CB 1.214 64.437 63.200 0.038 0.000 1.134 195 S HN 0.517 nan 8.310 nan 0.000 0.544 196 V N 0.678 120.618 119.914 0.043 0.000 2.913 196 V HA -0.027 4.093 4.120 -0.000 0.000 0.260 196 V C 1.662 177.811 176.094 0.093 0.000 1.098 196 V CA 1.821 64.164 62.300 0.071 0.000 1.121 196 V CB -1.124 30.726 31.823 0.044 0.000 0.714 196 V HN 0.866 nan 8.190 nan 0.000 0.487 197 E N 0.114 120.368 120.200 0.089 0.000 2.502 197 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 197 E C 0.664 177.334 176.600 0.117 0.000 1.062 197 E CA 0.259 56.731 56.400 0.120 0.000 0.867 197 E CB -0.193 29.576 29.700 0.116 0.000 0.888 197 E HN 0.574 nan 8.360 nan 0.000 0.510 198 D N 0.143 120.567 120.400 0.040 0.000 2.508 198 D HA -0.044 4.596 4.640 -0.000 0.000 0.224 198 D C 0.491 176.705 176.300 -0.143 0.000 1.171 198 D CA -0.375 53.548 54.000 -0.129 0.000 1.006 198 D CB -0.272 40.472 40.800 -0.093 0.000 1.073 198 D HN 0.100 nan 8.370 nan 0.000 0.513 199 F N 1.875 121.829 119.950 0.007 0.000 2.408 199 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 199 F C 1.588 177.369 175.800 -0.032 0.000 1.090 199 F CA 0.250 58.245 58.000 -0.008 0.000 1.427 199 F CB -0.846 38.160 39.000 0.011 0.000 1.070 199 F HN 0.188 nan 8.300 nan 0.000 0.549 200 N N 0.991 119.415 118.700 -0.459 0.000 2.494 200 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 200 N C 1.761 177.103 175.510 -0.280 0.000 1.076 200 N CA 0.830 53.746 53.050 -0.223 0.000 0.908 200 N CB -0.230 38.108 38.487 -0.249 0.000 0.967 200 N HN 0.366 nan 8.380 nan 0.000 0.449 201 A N -0.729 121.833 122.820 -0.431 0.000 1.930 201 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 201 A C 1.993 179.291 177.584 -0.477 0.000 1.175 201 A CA 1.912 53.464 52.037 -0.808 0.000 0.627 201 A CB -0.832 17.739 19.000 -0.714 0.000 0.815 201 A HN 0.478 nan 8.150 nan 0.000 0.443 202 T N -2.829 111.586 114.554 -0.231 0.000 3.092 202 T HA 0.510 4.860 4.350 -0.000 0.000 0.258 202 T C 0.284 174.937 174.700 -0.079 0.000 1.031 202 T CA -0.343 61.676 62.100 -0.134 0.000 0.925 202 T CB -0.377 68.452 68.868 -0.066 0.000 1.036 202 T HN 0.164 nan 8.240 nan 0.000 0.544 203 L N 3.205 124.386 121.223 -0.070 0.000 2.350 203 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 203 L C -1.718 175.131 176.870 -0.034 0.000 1.099 203 L CA -2.260 52.571 54.840 -0.015 0.000 0.808 203 L CB 0.716 42.800 42.059 0.042 0.000 1.149 203 L HN 0.125 nan 8.230 nan 0.000 0.442 204 P HA 0.146 nan 4.420 nan 0.000 0.275 204 P C -1.062 176.237 177.300 -0.003 0.000 1.228 204 P CA -0.447 62.644 63.100 -0.015 0.000 0.786 204 P CB 0.796 32.493 31.700 -0.006 0.000 0.927 205 K N 0.779 121.177 120.400 -0.004 0.000 2.219 205 K HA 0.366 4.686 4.320 -0.000 0.000 0.258 205 K C 0.346 176.955 176.600 0.014 0.000 1.008 205 K CA -0.124 56.168 56.287 0.009 0.000 0.928 205 K CB 0.405 32.910 32.500 0.007 0.000 0.983 205 K HN 0.381 nan 8.250 nan 0.000 0.484 206 S N 1.352 117.064 115.700 0.021 0.000 2.571 206 S HA 0.487 4.957 4.470 -0.000 0.000 0.284 206 S C -1.313 173.300 174.600 0.022 0.000 1.128 206 S CA -0.917 57.296 58.200 0.021 0.000 0.970 206 S CB 0.717 63.932 63.200 0.026 0.000 1.039 206 S HN 0.476 nan 8.310 nan 0.000 0.485 207 R N 2.421 122.933 120.500 0.019 0.000 2.707 207 R HA 0.466 4.806 4.340 -0.000 0.000 0.272 207 R C -1.389 174.921 176.300 0.017 0.000 1.011 207 R CA -0.881 55.231 56.100 0.019 0.000 0.893 207 R CB 0.769 31.079 30.300 0.017 0.000 1.233 207 R HN 0.511 nan 8.270 nan 0.000 0.464 208 L N 2.353 123.586 121.223 0.017 0.000 2.473 208 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 208 L C -1.721 175.157 176.870 0.013 0.000 1.215 208 L CA -1.304 53.545 54.840 0.015 0.000 0.823 208 L CB -0.609 41.459 42.059 0.016 0.000 1.099 208 L HN 0.390 nan 8.230 nan 0.000 0.483 209 P HA 0.170 nan 4.420 nan 0.000 0.274 209 P C 0.064 177.370 177.300 0.011 0.000 1.231 209 P CA -0.420 62.687 63.100 0.010 0.000 0.790 209 P CB 0.434 32.140 31.700 0.009 0.000 0.951 210 Q N 1.189 120.995 119.800 0.010 0.000 2.226 210 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 210 Q C 1.520 177.526 176.000 0.010 0.000 0.975 210 Q CA 1.468 57.277 55.803 0.010 0.000 0.866 210 Q CB -0.483 28.261 28.738 0.010 0.000 0.915 210 Q HN 0.637 nan 8.270 nan 0.000 0.440 211 N N -0.159 118.547 118.700 0.009 0.000 2.519 211 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 211 N C 1.342 176.858 175.510 0.009 0.000 1.062 211 N CA 0.419 53.474 53.050 0.009 0.000 0.910 211 N CB 0.102 38.593 38.487 0.008 0.000 0.958 211 N HN 0.155 nan 8.380 nan 0.000 0.445 212 I N 1.242 121.818 120.570 0.010 0.000 2.947 212 I HA -0.084 4.086 4.170 -0.000 0.000 0.263 212 I C 2.423 178.547 176.117 0.012 0.000 1.130 212 I CA 1.216 62.523 61.300 0.011 0.000 1.448 212 I CB -1.069 36.938 38.000 0.011 0.000 1.222 212 I HN 0.318 nan 8.210 nan 0.000 0.453 213 T N -1.317 113.244 114.554 0.012 0.000 3.065 213 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 213 T C 0.588 175.296 174.700 0.014 0.000 1.099 213 T CA 0.177 62.285 62.100 0.014 0.000 1.063 213 T CB 0.040 68.917 68.868 0.015 0.000 0.948 213 T HN 0.084 nan 8.240 nan 0.000 0.506 214 L N 1.193 122.423 121.223 0.013 0.000 2.386 214 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 214 L C -1.429 175.448 176.870 0.012 0.000 0.993 214 L CA -0.502 54.346 54.840 0.013 0.000 0.819 214 L CB 2.399 44.465 42.059 0.013 0.000 1.294 214 L HN 0.000 nan 8.230 nan 0.000 0.414 215 T N 2.756 117.317 114.554 0.012 0.000 2.848 215 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 215 T C -1.074 173.633 174.700 0.011 0.000 0.995 215 T CA -0.562 61.544 62.100 0.011 0.000 0.970 215 T CB 1.623 70.498 68.868 0.011 0.000 0.976 215 T HN 0.535 nan 8.240 nan 0.000 0.441 216 E N 1.584 121.790 120.200 0.010 0.000 2.183 216 E HA 0.689 5.039 4.350 -0.000 0.000 0.271 216 E C -0.339 176.267 176.600 0.010 0.000 0.919 216 E CA -0.909 55.497 56.400 0.010 0.000 0.781 216 E CB 1.958 31.664 29.700 0.009 0.000 1.140 216 E HN 0.487 nan 8.360 nan 0.000 0.402 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.306 62.300 0.010 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556