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 1icu_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK 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 53.993 54.000 -0.011 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 I N 1.799 122.360 120.570 -0.014 0.000 2.493 3 I HA -0.113 4.058 4.170 0.002 0.000 0.254 3 I C 1.469 177.578 176.117 -0.013 0.000 1.160 3 I CA 0.873 62.163 61.300 -0.016 0.000 1.445 3 I CB -0.364 37.627 38.000 -0.016 0.000 1.086 3 I HN 0.165 nan 8.210 nan 0.000 0.433 4 I N 0.270 120.835 120.570 -0.009 0.000 2.252 4 I HA -0.192 3.979 4.170 0.002 0.000 0.245 4 I C 2.613 178.725 176.117 -0.007 0.000 1.102 4 I CA 0.936 62.232 61.300 -0.007 0.000 1.385 4 I CB -1.483 36.515 38.000 -0.004 0.000 1.064 4 I HN 0.128 nan 8.210 nan 0.000 0.414 5 S N 0.821 116.516 115.700 -0.008 0.000 2.368 5 S HA -0.115 4.356 4.470 0.002 0.000 0.225 5 S C 2.274 176.868 174.600 -0.010 0.000 1.030 5 S CA 1.136 59.331 58.200 -0.008 0.000 0.999 5 S CB -0.310 62.885 63.200 -0.008 0.000 0.844 5 S HN 0.256 nan 8.310 nan 0.000 0.459 6 V N 2.058 121.963 119.914 -0.015 0.000 2.295 6 V HA -0.220 3.901 4.120 0.002 0.000 0.246 6 V C 2.658 178.741 176.094 -0.019 0.000 1.049 6 V CA 1.755 64.043 62.300 -0.020 0.000 1.024 6 V CB -1.280 30.525 31.823 -0.030 0.000 0.648 6 V HN 0.548 nan 8.190 nan 0.000 0.447 7 A N -0.350 122.461 122.820 -0.016 0.000 1.933 7 A HA -0.130 4.191 4.320 0.002 0.000 0.218 7 A C 2.183 179.764 177.584 -0.005 0.000 1.175 7 A CA 1.766 53.795 52.037 -0.012 0.000 0.628 7 A CB -0.496 18.499 19.000 -0.008 0.000 0.814 7 A HN 0.529 nan 8.150 nan 0.000 0.444 8 L N -1.486 119.735 121.223 -0.004 0.000 2.341 8 L HA -0.031 4.310 4.340 0.002 0.000 0.214 8 L C 2.247 179.117 176.870 0.000 0.000 1.115 8 L CA 0.999 55.838 54.840 -0.001 0.000 0.820 8 L CB -0.153 41.904 42.059 -0.002 0.000 0.944 8 L HN 0.304 nan 8.230 nan 0.000 0.452 9 K N 0.240 120.640 120.400 0.000 0.000 2.323 9 K HA 0.037 4.358 4.320 0.002 0.000 0.197 9 K C 0.694 177.312 176.600 0.030 0.000 1.043 9 K CA -0.159 56.131 56.287 0.004 0.000 0.997 9 K CB 0.228 32.728 32.500 0.001 0.000 0.807 9 K HN 0.305 nan 8.250 nan 0.000 0.497 10 R N 1.861 122.374 120.500 0.021 0.000 2.738 10 R HA 0.076 4.417 4.340 0.002 0.000 0.268 10 R C -0.015 176.331 176.300 0.076 0.000 1.062 10 R CA -0.078 56.035 56.100 0.021 0.000 1.158 10 R CB 0.158 30.437 30.300 -0.035 0.000 1.046 10 R HN 0.095 nan 8.270 nan 0.000 0.493 11 H N -1.771 117.244 119.070 -0.093 0.000 3.014 11 H HA 0.243 4.800 4.556 0.002 0.000 0.337 11 H C -1.573 173.693 175.328 -0.104 0.000 1.320 11 H CA -1.028 54.961 56.048 -0.097 0.000 1.128 11 H CB 1.200 30.883 29.762 -0.131 0.000 1.862 11 H HN 0.573 nan 8.280 nan 0.000 0.536 12 S N 1.635 117.236 115.700 -0.165 0.000 2.430 12 S HA 0.152 4.623 4.470 0.002 0.000 0.282 12 S C -0.047 174.369 174.600 -0.307 0.000 1.186 12 S CA -0.217 57.864 58.200 -0.200 0.000 1.060 12 S CB -0.031 63.146 63.200 -0.039 0.000 0.966 12 S HN 0.513 nan 8.310 nan 0.000 0.501 13 T N 4.895 119.149 114.554 -0.500 0.000 2.888 13 T HA 0.095 4.447 4.350 0.002 0.000 0.301 13 T C 1.219 175.693 174.700 -0.378 0.000 1.001 13 T CA -0.265 61.506 62.100 -0.548 0.000 1.147 13 T CB 0.432 68.763 68.868 -0.895 0.000 0.931 13 T HN 0.393 nan 8.240 nan 0.000 0.541 14 K N 1.192 121.364 120.400 -0.379 0.000 2.352 14 K HA 0.387 4.709 4.320 0.002 0.000 0.194 14 K C 0.479 176.983 176.600 -0.159 0.000 1.038 14 K CA 0.121 56.230 56.287 -0.298 0.000 1.023 14 K CB 0.725 32.807 32.500 -0.698 0.000 0.840 14 K HN 0.644 nan 8.250 nan 0.000 0.519 15 A N 0.828 123.502 122.820 -0.244 0.000 2.488 15 A HA 0.656 4.978 4.320 0.002 0.000 0.295 15 A C -1.397 176.083 177.584 -0.173 0.000 1.045 15 A CA -0.712 51.287 52.037 -0.064 0.000 0.703 15 A CB 0.698 19.705 19.000 0.012 0.000 1.271 15 A HN 0.004 nan 8.150 nan 0.000 0.400 16 F N 0.872 120.852 119.950 0.050 0.000 2.507 16 F HA 0.474 5.002 4.527 0.002 0.000 0.327 16 F C 0.434 176.261 175.800 0.045 0.000 1.068 16 F CA -0.499 57.535 58.000 0.055 0.000 0.965 16 F CB 1.567 40.591 39.000 0.039 0.000 1.192 16 F HN 0.558 nan 8.300 nan 0.000 0.476 17 D N 1.568 122.105 120.400 0.229 0.000 2.411 17 D HA 0.274 4.915 4.640 0.002 0.000 0.225 17 D C 0.829 177.207 176.300 0.130 0.000 1.156 17 D CA 0.007 54.082 54.000 0.125 0.000 0.874 17 D CB 1.478 42.313 40.800 0.060 0.000 1.034 17 D HN 0.649 nan 8.370 nan 0.000 0.502 18 A N 3.052 125.933 122.820 0.101 0.000 2.131 18 A HA -0.163 4.158 4.320 0.002 0.000 0.220 18 A C 1.894 179.506 177.584 0.046 0.000 1.158 18 A CA 1.691 53.768 52.037 0.068 0.000 0.665 18 A CB -0.260 18.768 19.000 0.048 0.000 0.795 18 A HN 0.553 nan 8.150 nan 0.000 0.460 19 S N -1.350 114.374 115.700 0.041 0.000 2.556 19 S HA 0.191 4.662 4.470 0.002 0.000 0.216 19 S C 0.468 175.079 174.600 0.019 0.000 0.970 19 S CA -0.276 57.937 58.200 0.022 0.000 0.912 19 S CB -0.011 63.194 63.200 0.008 0.000 0.790 19 S HN 0.456 nan 8.310 nan 0.000 0.504 20 K N 2.074 122.499 120.400 0.043 0.000 2.316 20 K HA 0.415 4.736 4.320 0.002 0.000 0.267 20 K C -0.580 176.095 176.600 0.124 0.000 1.025 20 K CA -0.575 55.734 56.287 0.036 0.000 0.896 20 K CB 0.938 33.436 32.500 -0.003 0.000 1.124 20 K HN 0.060 nan 8.250 nan 0.000 0.451 21 K N 2.034 122.493 120.400 0.098 0.000 2.185 21 K HA 0.400 4.721 4.320 0.002 0.000 0.240 21 K C -0.016 176.678 176.600 0.157 0.000 0.983 21 K CA -1.164 55.207 56.287 0.139 0.000 0.873 21 K CB 1.112 33.673 32.500 0.102 0.000 1.118 21 K HN 0.214 nan 8.250 nan 0.000 0.441 22 L N 1.179 122.490 121.223 0.147 0.000 2.439 22 L HA 0.118 4.459 4.340 0.002 0.000 0.269 22 L C 1.130 178.022 176.870 0.036 0.000 1.179 22 L CA 0.387 55.257 54.840 0.050 0.000 0.828 22 L CB 0.264 42.225 42.059 -0.163 0.000 1.106 22 L HN 0.782 nan 8.230 nan 0.000 0.467 23 T N -0.124 114.439 114.554 0.015 0.000 2.766 23 T HA 0.213 4.564 4.350 0.002 0.000 0.295 23 T C -1.827 172.865 174.700 -0.013 0.000 1.024 23 T CA -1.257 60.846 62.100 0.005 0.000 1.018 23 T CB 0.514 69.381 68.868 -0.002 0.000 1.002 23 T HN 0.447 nan 8.240 nan 0.000 0.532 24 P HA -0.096 nan 4.420 nan 0.000 0.215 24 P C 1.574 178.857 177.300 -0.029 0.000 1.153 24 P CA 1.026 64.122 63.100 -0.007 0.000 0.853 24 P CB 0.060 31.759 31.700 -0.001 0.000 0.788 25 E N 0.194 120.376 120.200 -0.030 0.000 2.038 25 E HA -0.237 4.115 4.350 0.002 0.000 0.195 25 E C 2.077 178.640 176.600 -0.062 0.000 1.000 25 E CA 1.743 58.119 56.400 -0.040 0.000 0.803 25 E CB -0.896 28.784 29.700 -0.034 0.000 0.750 25 E HN 0.249 nan 8.360 nan 0.000 0.448 26 Q N -0.410 119.347 119.800 -0.072 0.000 2.096 26 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 26 Q C 2.209 178.113 176.000 -0.159 0.000 0.982 26 Q CA 1.519 57.258 55.803 -0.107 0.000 0.850 26 Q CB -0.295 28.383 28.738 -0.101 0.000 0.901 26 Q HN 0.403 nan 8.270 nan 0.000 0.422 27 A N 0.805 123.514 122.820 -0.184 0.000 1.972 27 A HA -0.234 4.087 4.320 0.002 0.000 0.219 27 A C 1.918 179.422 177.584 -0.133 0.000 1.169 27 A CA 1.700 53.583 52.037 -0.256 0.000 0.635 27 A CB -0.297 18.604 19.000 -0.165 0.000 0.810 27 A HN 0.234 nan 8.150 nan 0.000 0.446 28 E N -0.153 119.996 120.200 -0.084 0.000 2.122 28 E HA -0.084 4.267 4.350 0.002 0.000 0.190 28 E C 2.135 178.698 176.600 -0.061 0.000 0.977 28 E CA 1.189 57.555 56.400 -0.057 0.000 0.820 28 E CB -0.292 29.385 29.700 -0.038 0.000 0.770 28 E HN 0.699 nan 8.360 nan 0.000 0.462 29 Q N 0.022 119.777 119.800 -0.075 0.000 2.124 29 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 29 Q C 2.378 178.335 176.000 -0.072 0.000 0.977 29 Q CA 1.778 57.536 55.803 -0.075 0.000 0.850 29 Q CB -0.391 28.294 28.738 -0.088 0.000 0.901 29 Q HN 0.560 nan 8.270 nan 0.000 0.429 30 I N -1.827 118.693 120.570 -0.082 0.000 2.493 30 I HA -0.187 3.984 4.170 0.002 0.000 0.254 30 I C 1.657 177.785 176.117 0.018 0.000 1.160 30 I CA 1.245 62.542 61.300 -0.006 0.000 1.445 30 I CB -0.190 37.820 38.000 0.016 0.000 1.086 30 I HN -0.025 nan 8.210 nan 0.000 0.433 31 K N 1.095 121.454 120.400 -0.069 0.000 2.103 31 K HA -0.035 4.286 4.320 0.002 0.000 0.204 31 K C 2.082 178.621 176.600 -0.101 0.000 1.052 31 K CA 1.786 57.991 56.287 -0.136 0.000 0.945 31 K CB -0.255 32.183 32.500 -0.103 0.000 0.722 31 K HN 0.357 nan 8.250 nan 0.000 0.443 32 T N 1.963 116.505 114.554 -0.019 0.000 2.788 32 T HA -0.115 4.237 4.350 0.002 0.000 0.268 32 T C 1.691 176.453 174.700 0.103 0.000 1.044 32 T CA 0.824 62.971 62.100 0.079 0.000 1.139 32 T CB -0.125 68.759 68.868 0.027 0.000 0.867 32 T HN -0.005 nan 8.240 nan 0.000 0.454 33 L N 0.654 121.894 121.223 0.028 0.000 2.046 33 L HA 0.004 4.345 4.340 0.002 0.000 0.208 33 L C 2.166 179.020 176.870 -0.025 0.000 1.077 33 L CA 1.368 56.239 54.840 0.052 0.000 0.747 33 L CB -1.075 41.034 42.059 0.084 0.000 0.896 33 L HN 0.181 nan 8.230 nan 0.000 0.432 34 L N -0.834 120.248 121.223 -0.234 0.000 2.017 34 L HA -0.243 4.098 4.340 0.002 0.000 0.208 34 L C 2.628 179.107 176.870 -0.651 0.000 1.073 34 L CA 1.755 56.118 54.840 -0.794 0.000 0.745 34 L CB -1.066 40.158 42.059 -1.392 0.000 0.894 34 L HN 0.468 nan 8.230 nan 0.000 0.432 35 Q N -1.706 117.904 119.800 -0.316 0.000 2.079 35 Q HA -0.225 4.116 4.340 0.002 0.000 0.200 35 Q C 1.688 177.620 176.000 -0.114 0.000 0.974 35 Q CA 1.617 57.345 55.803 -0.124 0.000 0.840 35 Q CB -0.140 28.539 28.738 -0.098 0.000 0.898 35 Q HN 0.525 nan 8.270 nan 0.000 0.430 36 Y N 0.463 120.774 120.300 0.018 0.000 2.471 36 Y HA 0.155 4.706 4.550 0.002 0.000 0.286 36 Y C 0.784 176.746 175.900 0.103 0.000 1.188 36 Y CA -0.030 58.113 58.100 0.071 0.000 1.286 36 Y CB 0.447 38.925 38.460 0.030 0.000 1.072 36 Y HN -0.010 nan 8.280 nan 0.000 0.517 37 S N 2.400 118.199 115.700 0.166 0.000 2.560 37 S HA 0.121 4.592 4.470 0.002 0.000 0.284 37 S C -2.003 172.801 174.600 0.340 0.000 1.327 37 S CA -1.410 56.902 58.200 0.186 0.000 1.055 37 S CB 0.359 63.580 63.200 0.036 0.000 0.868 37 S HN 0.100 nan 8.310 nan 0.000 0.506 38 P HA 0.367 nan 4.420 nan 0.000 0.277 38 P C -1.174 176.301 177.300 0.291 0.000 1.271 38 P CA -0.470 62.773 63.100 0.238 0.000 0.795 38 P CB 0.883 32.677 31.700 0.158 0.000 1.101 39 S N -2.170 113.622 115.700 0.153 0.000 2.565 39 S HA 0.268 4.740 4.470 0.002 0.000 0.274 39 S C -0.587 174.007 174.600 -0.011 0.000 1.144 39 S CA -0.863 57.362 58.200 0.042 0.000 0.849 39 S CB 0.613 63.707 63.200 -0.175 0.000 1.103 39 S HN 0.451 nan 8.310 nan 0.000 0.455 40 S N 2.095 117.771 115.700 -0.041 0.000 2.575 40 S HA 0.333 4.804 4.470 0.002 0.000 0.295 40 S C 1.396 176.050 174.600 0.089 0.000 1.267 40 S CA 1.254 59.493 58.200 0.065 0.000 1.074 40 S CB -1.042 62.286 63.200 0.213 0.000 0.829 40 S HN 2.489 nan 8.310 nan 0.000 0.497 41 T N 1.836 116.468 114.554 0.131 0.000 5.060 41 T HA -0.332 4.019 4.350 0.002 0.000 0.309 41 T C 0.351 175.109 174.700 0.097 0.000 1.248 41 T CA 1.607 63.802 62.100 0.159 0.000 2.322 41 T CB -2.730 66.309 68.868 0.285 0.000 1.982 41 T HN 1.413 nan 8.240 nan 0.000 0.955 42 N N -0.223 118.499 118.700 0.037 0.000 2.735 42 N HA -0.236 4.505 4.740 0.002 0.000 0.248 42 N C 1.032 176.505 175.510 -0.061 0.000 1.083 42 N CA 1.868 54.914 53.050 -0.006 0.000 0.703 42 N CB -1.467 37.035 38.487 0.026 0.000 1.005 42 N HN 1.207 nan 8.380 nan 0.000 0.550 43 S N -0.850 114.783 115.700 -0.111 0.000 2.423 43 S HA -0.162 4.309 4.470 0.002 0.000 0.231 43 S C 0.726 175.203 174.600 -0.205 0.000 1.014 43 S CA 1.104 59.234 58.200 -0.116 0.000 0.965 43 S CB -0.252 62.807 63.200 -0.234 0.000 0.785 43 S HN 0.539 nan 8.310 nan 0.000 0.495 44 Q N 1.453 120.885 119.800 -0.615 0.000 2.423 44 Q HA -0.113 4.228 4.340 0.002 0.000 0.332 44 Q C -2.240 173.161 176.000 -0.998 0.000 1.355 44 Q CA 0.490 55.502 55.803 -1.318 0.000 0.947 44 Q CB -1.529 26.875 28.738 -0.556 0.000 1.189 44 Q HN 0.587 nan 8.270 nan 0.000 0.418 45 P HA 0.011 nan 4.420 nan 0.000 0.228 45 P C -0.960 176.144 177.300 -0.327 0.000 1.748 45 P CA 0.347 63.098 63.100 -0.582 0.000 0.909 45 P CB -0.692 30.694 31.700 -0.522 0.000 1.882 46 W N -0.433 120.802 121.300 -0.108 0.000 3.038 46 W HA 0.707 5.368 4.660 0.002 0.000 0.347 46 W C -1.732 174.565 176.519 -0.370 0.000 1.219 46 W CA -1.462 55.743 57.345 -0.233 0.000 1.142 46 W CB 0.213 29.451 29.460 -0.369 0.000 1.484 46 W HN 0.016 nan 8.180 nan 0.000 0.586 47 H N -0.187 118.583 119.070 -0.501 0.000 2.974 47 H HA 0.636 5.194 4.556 0.002 0.000 0.366 47 H C -1.965 172.770 175.328 -0.988 0.000 1.155 47 H CA -1.124 54.454 56.048 -0.783 0.000 1.186 47 H CB 1.416 30.563 29.762 -1.026 0.000 1.799 47 H HN 0.300 nan 8.280 nan 0.000 0.541 48 F N 4.376 123.854 119.950 -0.787 0.000 2.520 48 F HA 0.488 5.016 4.527 0.002 0.000 0.322 48 F C -0.401 175.044 175.800 -0.591 0.000 1.103 48 F CA -0.822 56.765 58.000 -0.689 0.000 0.926 48 F CB 1.408 39.943 39.000 -0.775 0.000 1.154 48 F HN 0.280 nan 8.300 nan 0.000 0.453 49 I N 3.589 123.964 120.570 -0.325 0.000 2.355 49 I HA 0.402 4.573 4.170 0.002 0.000 0.288 49 I C -0.982 174.948 176.117 -0.311 0.000 0.999 49 I CA -0.886 60.215 61.300 -0.331 0.000 1.163 49 I CB 1.634 39.325 38.000 -0.516 0.000 1.316 49 I HN 0.255 nan 8.210 nan 0.000 0.454 50 V N 6.212 125.988 119.914 -0.230 0.000 2.311 50 V HA 0.477 4.598 4.120 0.002 0.000 0.275 50 V C 0.477 176.490 176.094 -0.135 0.000 1.022 50 V CA -0.563 61.630 62.300 -0.178 0.000 0.830 50 V CB 1.218 32.965 31.823 -0.126 0.000 1.012 50 V HN 0.808 nan 8.190 nan 0.000 0.452 51 A N 3.724 126.455 122.820 -0.148 0.000 2.269 51 A HA 0.632 4.953 4.320 0.002 0.000 0.302 51 A C 0.917 178.376 177.584 -0.208 0.000 1.266 51 A CA 0.213 52.171 52.037 -0.131 0.000 0.894 51 A CB 0.744 19.686 19.000 -0.098 0.000 1.147 51 A HN 1.027 nan 8.150 nan 0.000 0.537 52 S N 0.914 116.464 115.700 -0.250 0.000 2.589 52 S HA 0.116 4.587 4.470 0.002 0.000 0.235 52 S C 0.810 175.253 174.600 -0.261 0.000 1.051 52 S CA 0.595 58.529 58.200 -0.443 0.000 0.978 52 S CB -0.483 62.338 63.200 -0.632 0.000 0.929 52 S HN 1.064 nan 8.310 nan 0.000 0.523 53 T N -0.068 114.396 114.554 -0.150 0.000 2.918 53 T HA 0.542 4.893 4.350 0.002 0.000 0.283 53 T C 0.696 175.350 174.700 -0.077 0.000 1.001 53 T CA -0.333 61.710 62.100 -0.095 0.000 1.041 53 T CB 1.336 70.170 68.868 -0.058 0.000 1.028 53 T HN -0.094 nan 8.240 nan 0.000 0.511 54 E N 0.583 120.749 120.200 -0.057 0.000 2.153 54 E HA -0.066 4.285 4.350 0.002 0.000 0.194 54 E C 1.928 178.508 176.600 -0.033 0.000 0.988 54 E CA 1.268 57.641 56.400 -0.044 0.000 0.811 54 E CB -0.257 29.424 29.700 -0.032 0.000 0.746 54 E HN 0.824 nan 8.360 nan 0.000 0.466 55 E N -1.020 119.162 120.200 -0.029 0.000 2.072 55 E HA -0.041 4.311 4.350 0.002 0.000 0.191 55 E C 2.059 178.651 176.600 -0.013 0.000 0.985 55 E CA 1.221 57.607 56.400 -0.022 0.000 0.801 55 E CB -0.699 28.988 29.700 -0.021 0.000 0.750 55 E HN 0.325 nan 8.360 nan 0.000 0.452 56 G N 1.123 109.919 108.800 -0.006 0.000 2.404 56 G HA2 -0.291 3.671 3.960 0.002 0.000 0.215 56 G HA3 -0.291 3.671 3.960 0.002 0.000 0.215 56 G C 1.407 176.330 174.900 0.037 0.000 1.174 56 G CA 0.784 45.906 45.100 0.036 0.000 0.780 56 G HN 0.161 nan 8.290 nan 0.000 0.537 57 K N 0.631 121.019 120.400 -0.020 0.000 2.152 57 K HA 0.057 4.378 4.320 0.002 0.000 0.206 57 K C 2.837 179.428 176.600 -0.015 0.000 1.048 57 K CA 0.959 57.224 56.287 -0.037 0.000 0.933 57 K CB -0.173 32.282 32.500 -0.074 0.000 0.721 57 K HN 0.282 nan 8.250 nan 0.000 0.447 58 A N 1.459 124.272 122.820 -0.011 0.000 1.877 58 A HA -0.176 4.145 4.320 0.002 0.000 0.216 58 A C 2.006 179.590 177.584 -0.000 0.000 1.186 58 A CA 1.352 53.383 52.037 -0.008 0.000 0.620 58 A CB -0.368 18.623 19.000 -0.015 0.000 0.822 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 R N -0.640 119.861 120.500 0.001 0.000 2.091 59 R HA -0.102 4.239 4.340 0.002 0.000 0.238 59 R C 1.987 178.331 176.300 0.072 0.000 1.136 59 R CA 1.549 57.632 56.100 -0.029 0.000 0.959 59 R CB -0.594 29.632 30.300 -0.123 0.000 0.856 59 R HN 0.403 nan 8.270 nan 0.000 0.437 60 V N 0.879 120.887 119.914 0.157 0.000 2.379 60 V HA -0.155 3.966 4.120 0.002 0.000 0.245 60 V C 2.324 178.445 176.094 0.045 0.000 1.044 60 V CA 1.773 64.162 62.300 0.148 0.000 1.036 60 V CB -0.602 31.242 31.823 0.035 0.000 0.664 60 V HN 0.389 nan 8.190 nan 0.000 0.453 61 A N -0.353 122.476 122.820 0.015 0.000 2.178 61 A HA -0.188 4.133 4.320 0.002 0.000 0.218 61 A C 2.172 179.777 177.584 0.035 0.000 1.157 61 A CA 1.368 53.408 52.037 0.005 0.000 0.689 61 A CB -0.461 18.537 19.000 -0.004 0.000 0.787 61 A HN 0.571 nan 8.150 nan 0.000 0.465 62 K N 0.437 120.864 120.400 0.044 0.000 2.283 62 K HA -0.089 4.232 4.320 0.002 0.000 0.202 62 K C 2.007 178.662 176.600 0.092 0.000 1.048 62 K CA 1.315 57.634 56.287 0.053 0.000 0.948 62 K CB -0.097 32.420 32.500 0.029 0.000 0.742 62 K HN 0.670 nan 8.250 nan 0.000 0.458 63 S N 0.297 116.069 115.700 0.119 0.000 2.522 63 S HA 0.060 4.531 4.470 0.002 0.000 0.227 63 S C 1.393 176.124 174.600 0.218 0.000 0.986 63 S CA 0.255 58.571 58.200 0.193 0.000 0.929 63 S CB 0.200 63.568 63.200 0.280 0.000 0.769 63 S HN 0.183 nan 8.310 nan 0.000 0.529 64 A N 1.114 124.024 122.820 0.151 0.000 3.197 64 A HA 0.809 5.130 4.320 0.002 0.000 0.263 64 A C 0.836 178.533 177.584 0.187 0.000 1.524 64 A CA -0.107 52.024 52.037 0.157 0.000 1.176 64 A CB -0.977 18.050 19.000 0.044 0.000 1.096 64 A HN 0.674 nan 8.150 nan 0.000 0.655 65 A N -0.347 122.608 122.820 0.225 0.000 3.322 65 A HA 0.864 5.185 4.320 0.002 0.000 0.201 65 A C 1.456 179.131 177.584 0.153 0.000 1.668 65 A CA 0.219 52.353 52.037 0.162 0.000 0.861 65 A CB -0.864 18.207 19.000 0.119 0.000 1.769 65 A HN 2.072 nan 8.150 nan 0.000 0.578 66 G N -0.055 108.784 108.800 0.065 0.000 2.627 66 G HA2 -0.319 3.642 3.960 0.002 0.000 0.312 66 G HA3 -0.319 3.642 3.960 0.002 0.000 0.312 66 G C 0.275 175.143 174.900 -0.053 0.000 1.299 66 G CA 0.575 45.656 45.100 -0.032 0.000 0.989 66 G HN 0.842 nan 8.290 nan 0.000 0.547 67 N N 0.805 119.370 118.700 -0.226 0.000 2.375 67 N HA 0.183 4.924 4.740 0.002 0.000 0.220 67 N C 0.301 175.856 175.510 0.075 0.000 1.170 67 N CA 0.461 53.445 53.050 -0.110 0.000 0.833 67 N CB 0.102 38.480 38.487 -0.181 0.000 1.069 67 N HN 0.499 nan 8.380 nan 0.000 0.479 68 Y N -1.195 119.269 120.300 0.273 0.000 2.500 68 Y HA 0.167 4.718 4.550 0.002 0.000 0.246 68 Y C 1.808 177.761 175.900 0.089 0.000 1.146 68 Y CA -0.733 57.517 58.100 0.250 0.000 1.230 68 Y CB -0.269 38.254 38.460 0.106 0.000 1.214 68 Y HN -0.133 nan 8.280 nan 0.000 0.526 69 V N 1.403 121.500 119.914 0.304 0.000 2.660 69 V HA -0.324 3.797 4.120 0.002 0.000 0.257 69 V C 2.156 178.368 176.094 0.197 0.000 1.088 69 V CA 2.276 64.696 62.300 0.199 0.000 1.106 69 V CB -0.689 31.236 31.823 0.171 0.000 0.686 69 V HN 0.487 nan 8.190 nan 0.000 0.481 70 F N 0.555 120.595 119.950 0.150 0.000 2.408 70 F HA 0.009 4.537 4.527 0.002 0.000 0.300 70 F C 1.744 177.635 175.800 0.153 0.000 1.090 70 F CA 1.363 59.450 58.000 0.145 0.000 1.427 70 F CB -1.001 38.088 39.000 0.149 0.000 1.070 70 F HN 0.229 nan 8.300 nan 0.000 0.549 71 N N 0.632 119.026 118.700 -0.509 0.000 2.322 71 N HA -0.060 4.681 4.740 0.002 0.000 0.181 71 N C 1.756 177.191 175.510 -0.124 0.000 1.088 71 N CA 0.678 53.495 53.050 -0.389 0.000 0.885 71 N CB -0.190 37.964 38.487 -0.556 0.000 1.013 71 N HN 0.592 nan 8.380 nan 0.000 0.472 72 E N 1.525 121.694 120.200 -0.051 0.000 2.070 72 E HA -0.174 4.177 4.350 0.002 0.000 0.197 72 E C 1.692 178.299 176.600 0.013 0.000 1.004 72 E CA 1.063 57.463 56.400 -0.000 0.000 0.805 72 E CB 0.184 29.907 29.700 0.039 0.000 0.744 72 E HN 0.051 nan 8.360 nan 0.000 0.451 73 R N 0.484 121.012 120.500 0.047 0.000 2.120 73 R HA -0.105 4.236 4.340 0.002 0.000 0.234 73 R C 2.189 178.538 176.300 0.081 0.000 1.123 73 R CA 1.249 57.390 56.100 0.069 0.000 0.975 73 R CB -0.149 30.212 30.300 0.101 0.000 0.866 73 R HN 0.226 nan 8.270 nan 0.000 0.446 74 K N -0.258 120.196 120.400 0.090 0.000 2.097 74 K HA -0.039 4.282 4.320 0.002 0.000 0.205 74 K C 2.134 178.682 176.600 -0.086 0.000 1.050 74 K CA 1.328 57.697 56.287 0.137 0.000 0.938 74 K CB -0.043 32.565 32.500 0.180 0.000 0.718 74 K HN 0.129 nan 8.250 nan 0.000 0.442 75 M N 0.218 119.767 119.600 -0.085 0.000 2.349 75 M HA -0.070 4.412 4.480 0.002 0.000 0.266 75 M C 1.565 177.796 176.300 -0.115 0.000 1.076 75 M CA 0.901 56.122 55.300 -0.131 0.000 1.126 75 M CB 0.047 32.586 32.600 -0.102 0.000 1.392 75 M HN 0.064 nan 8.290 nan 0.000 0.440 76 L N -0.162 121.023 121.223 -0.063 0.000 2.209 76 L HA -0.072 4.270 4.340 0.002 0.000 0.207 76 L C 1.592 178.434 176.870 -0.047 0.000 1.094 76 L CA 1.529 56.342 54.840 -0.045 0.000 0.790 76 L CB -1.142 40.911 42.059 -0.009 0.000 0.932 76 L HN 0.256 nan 8.230 nan 0.000 0.447 77 D N 0.226 120.609 120.400 -0.029 0.000 2.305 77 D HA 0.064 4.705 4.640 0.002 0.000 0.206 77 D C 1.182 177.448 176.300 -0.056 0.000 0.974 77 D CA 0.285 54.291 54.000 0.010 0.000 0.871 77 D CB 0.406 41.278 40.800 0.120 0.000 0.947 77 D HN 0.135 nan 8.370 nan 0.000 0.516 78 A N 0.723 123.366 122.820 -0.296 0.000 2.466 78 A HA 0.151 4.472 4.320 0.002 0.000 0.238 78 A C 1.674 179.140 177.584 -0.197 0.000 1.074 78 A CA 0.252 51.989 52.037 -0.500 0.000 0.774 78 A CB 0.712 19.127 19.000 -0.976 0.000 1.015 78 A HN 0.060 nan 8.150 nan 0.000 0.498 79 S N 0.520 116.178 115.700 -0.071 0.000 2.348 79 S HA -0.090 4.381 4.470 0.002 0.000 0.221 79 S C 0.644 175.240 174.600 -0.007 0.000 1.033 79 S CA 1.577 59.810 58.200 0.054 0.000 1.010 79 S CB -0.427 62.904 63.200 0.220 0.000 0.891 79 S HN 0.814 nan 8.310 nan 0.000 0.442 80 H N -1.195 117.801 119.070 -0.124 0.000 2.690 80 H HA 0.678 5.236 4.556 0.002 0.000 0.368 80 H C -1.213 174.022 175.328 -0.156 0.000 1.150 80 H CA -0.530 55.449 56.048 -0.115 0.000 1.174 80 H CB 1.904 31.619 29.762 -0.077 0.000 1.684 80 H HN 0.053 nan 8.280 nan 0.000 0.538 81 V N 3.371 123.240 119.914 -0.074 0.000 2.483 81 V HA 0.298 4.419 4.120 0.002 0.000 0.297 81 V C -0.625 175.377 176.094 -0.153 0.000 1.027 81 V CA -0.789 61.434 62.300 -0.128 0.000 0.855 81 V CB 1.789 33.513 31.823 -0.166 0.000 0.995 81 V HN 0.502 nan 8.190 nan 0.000 0.424 82 V N 5.595 125.407 119.914 -0.169 0.000 2.394 82 V HA 0.447 4.568 4.120 0.002 0.000 0.282 82 V C -0.056 175.849 176.094 -0.315 0.000 1.031 82 V CA -0.615 61.492 62.300 -0.323 0.000 0.881 82 V CB 1.828 33.330 31.823 -0.535 0.000 0.982 82 V HN 0.596 nan 8.190 nan 0.000 0.451 83 V N 5.702 125.392 119.914 -0.373 0.000 2.350 83 V HA 0.419 4.541 4.120 0.002 0.000 0.276 83 V C -0.377 175.541 176.094 -0.292 0.000 1.028 83 V CA -0.361 61.758 62.300 -0.301 0.000 0.860 83 V CB 0.994 32.605 31.823 -0.354 0.000 0.990 83 V HN 0.656 nan 8.190 nan 0.000 0.453 84 F N 3.771 123.600 119.950 -0.201 0.000 2.404 84 F HA 0.466 4.994 4.527 0.002 0.000 0.358 84 F C 0.604 176.338 175.800 -0.110 0.000 1.120 84 F CA -0.144 57.776 58.000 -0.133 0.000 1.144 84 F CB 0.809 39.710 39.000 -0.164 0.000 1.133 84 F HN 0.412 nan 8.300 nan 0.000 0.495 85 C N 2.515 121.805 119.300 -0.016 0.000 2.614 85 C HA 0.929 5.391 4.460 0.002 0.000 0.320 85 C C 0.114 175.167 174.990 0.105 0.000 1.200 85 C CA -0.949 58.093 59.018 0.039 0.000 1.700 85 C CB 0.993 28.719 27.740 -0.024 0.000 2.275 85 C HN 0.912 nan 8.230 nan 0.000 0.492 86 A N 1.641 124.554 122.820 0.154 0.000 2.380 86 A HA 0.710 5.032 4.320 0.002 0.000 0.315 86 A C -0.569 177.045 177.584 0.050 0.000 1.101 86 A CA -0.606 51.501 52.037 0.116 0.000 0.771 86 A CB 0.645 19.692 19.000 0.079 0.000 1.287 86 A HN 0.884 nan 8.150 nan 0.000 0.436 87 K N 0.234 120.537 120.400 -0.163 0.000 2.380 87 K HA 0.193 4.515 4.320 0.002 0.000 0.267 87 K C 1.110 177.538 176.600 -0.286 0.000 0.990 87 K CA 0.757 56.754 56.287 -0.484 0.000 0.946 87 K CB 0.457 32.551 32.500 -0.676 0.000 0.937 87 K HN 0.827 nan 8.250 nan 0.000 0.491 88 T N -1.854 112.521 114.554 -0.299 0.000 3.057 88 T HA 0.254 4.605 4.350 0.002 0.000 0.254 88 T C 0.378 174.998 174.700 -0.133 0.000 1.094 88 T CA -0.092 61.913 62.100 -0.158 0.000 1.088 88 T CB 0.327 69.121 68.868 -0.124 0.000 0.934 88 T HN 0.546 nan 8.240 nan 0.000 0.497 89 A N 0.884 123.591 122.820 -0.188 0.000 2.566 89 A HA 0.720 5.041 4.320 0.002 0.000 0.297 89 A C -1.096 176.394 177.584 -0.156 0.000 1.059 89 A CA -0.970 50.993 52.037 -0.124 0.000 0.691 89 A CB 1.333 20.278 19.000 -0.091 0.000 1.282 89 A HN 0.224 nan 8.150 nan 0.000 0.401 90 M N 3.685 123.245 119.600 -0.068 0.000 2.151 90 M HA 0.290 4.771 4.480 0.002 0.000 0.349 90 M C -0.426 175.880 176.300 0.010 0.000 1.284 90 M CA -0.941 54.339 55.300 -0.034 0.000 1.173 90 M CB -0.359 32.303 32.600 0.103 0.000 1.469 90 M HN 0.687 nan 8.290 nan 0.000 0.439 91 D N 1.955 122.359 120.400 0.006 0.000 2.253 91 D HA 0.153 4.795 4.640 0.002 0.000 0.249 91 D C -0.333 176.031 176.300 0.106 0.000 1.049 91 D CA -0.408 53.619 54.000 0.044 0.000 0.929 91 D CB 0.944 41.761 40.800 0.028 0.000 1.176 91 D HN 0.440 nan 8.370 nan 0.000 0.437 92 D N 0.531 120.978 120.400 0.078 0.000 2.218 92 D HA -0.114 4.527 4.640 0.002 0.000 0.204 92 D C 2.025 178.381 176.300 0.094 0.000 0.976 92 D CA 0.640 54.688 54.000 0.080 0.000 0.853 92 D CB 0.121 40.950 40.800 0.048 0.000 0.939 92 D HN 0.243 nan 8.370 nan 0.000 0.481 93 V N 0.138 120.114 119.914 0.103 0.000 2.343 93 V HA -0.212 3.909 4.120 0.002 0.000 0.247 93 V C 2.096 178.269 176.094 0.132 0.000 1.051 93 V CA 1.253 63.613 62.300 0.100 0.000 1.036 93 V CB -0.513 31.373 31.823 0.105 0.000 0.654 93 V HN 0.464 nan 8.190 nan 0.000 0.451 94 W N 0.033 121.327 121.300 -0.010 0.000 2.381 94 W HA -0.133 4.529 4.660 0.002 0.000 0.301 94 W C 2.144 178.660 176.519 -0.005 0.000 1.205 94 W CA 1.206 58.541 57.345 -0.016 0.000 1.285 94 W CB -0.053 29.382 29.460 -0.042 0.000 1.133 94 W HN 0.196 nan 8.180 nan 0.000 0.521 95 L N 0.933 122.271 121.223 0.192 0.000 2.083 95 L HA -0.222 4.119 4.340 0.002 0.000 0.209 95 L C 2.447 179.333 176.870 0.026 0.000 1.083 95 L CA 1.635 56.542 54.840 0.113 0.000 0.752 95 L CB -1.642 40.494 42.059 0.129 0.000 0.899 95 L HN -0.068 nan 8.230 nan 0.000 0.433 96 K N 0.193 120.602 120.400 0.015 0.000 2.057 96 K HA -0.141 4.180 4.320 0.002 0.000 0.206 96 K C 2.134 178.698 176.600 -0.059 0.000 1.050 96 K CA 0.866 57.148 56.287 -0.009 0.000 0.935 96 K CB -0.560 31.941 32.500 0.002 0.000 0.715 96 K HN 0.126 nan 8.250 nan 0.000 0.439 97 L N 0.895 122.038 121.223 -0.133 0.000 2.012 97 L HA -0.187 4.154 4.340 0.002 0.000 0.210 97 L C 2.180 178.905 176.870 -0.242 0.000 1.073 97 L CA 1.499 56.198 54.840 -0.234 0.000 0.748 97 L CB -0.571 41.219 42.059 -0.447 0.000 0.891 97 L HN -0.106 nan 8.230 nan 0.000 0.431 98 V N -1.471 118.279 119.914 -0.274 0.000 2.261 98 V HA -0.267 3.854 4.120 0.002 0.000 0.246 98 V C 2.486 178.557 176.094 -0.037 0.000 1.047 98 V CA 1.732 63.922 62.300 -0.183 0.000 1.015 98 V CB -0.607 31.132 31.823 -0.139 0.000 0.642 98 V HN 0.423 nan 8.190 nan 0.000 0.446 99 V N 0.070 120.000 119.914 0.027 0.000 2.515 99 V HA -0.220 3.901 4.120 0.002 0.000 0.250 99 V C 2.163 178.354 176.094 0.162 0.000 1.058 99 V CA 2.315 64.702 62.300 0.146 0.000 1.064 99 V CB -0.443 31.445 31.823 0.108 0.000 0.675 99 V HN 0.582 nan 8.190 nan 0.000 0.461 100 D N -0.644 119.789 120.400 0.055 0.000 2.144 100 D HA -0.163 4.479 4.640 0.002 0.000 0.200 100 D C 2.090 178.408 176.300 0.030 0.000 0.978 100 D CA 1.447 55.474 54.000 0.045 0.000 0.833 100 D CB -0.127 40.671 40.800 -0.003 0.000 0.961 100 D HN 0.520 nan 8.370 nan 0.000 0.470 101 Q N 1.013 120.802 119.800 -0.017 0.000 2.079 101 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 101 Q C 1.745 177.722 176.000 -0.037 0.000 0.974 101 Q CA 1.342 57.120 55.803 -0.042 0.000 0.840 101 Q CB -0.061 28.624 28.738 -0.088 0.000 0.898 101 Q HN 0.285 nan 8.270 nan 0.000 0.430 102 E N -0.115 120.069 120.200 -0.025 0.000 2.153 102 E HA -0.191 4.160 4.350 0.002 0.000 0.194 102 E C 1.380 177.844 176.600 -0.227 0.000 0.988 102 E CA 1.154 57.470 56.400 -0.141 0.000 0.811 102 E CB -0.058 29.557 29.700 -0.142 0.000 0.746 102 E HN 0.454 nan 8.360 nan 0.000 0.466 103 D N 0.509 120.938 120.400 0.048 0.000 2.097 103 D HA -0.086 4.556 4.640 0.002 0.000 0.197 103 D C 1.917 178.239 176.300 0.036 0.000 0.984 103 D CA 1.441 55.538 54.000 0.163 0.000 0.826 103 D CB -0.068 40.914 40.800 0.303 0.000 0.973 103 D HN 0.102 nan 8.370 nan 0.000 0.460 104 A N 0.357 123.189 122.820 0.020 0.000 1.940 104 A HA -0.162 4.159 4.320 0.002 0.000 0.219 104 A C 1.757 179.328 177.584 -0.021 0.000 1.176 104 A CA 1.732 53.771 52.037 0.002 0.000 0.631 104 A CB -0.490 18.509 19.000 -0.003 0.000 0.814 104 A HN 0.207 nan 8.150 nan 0.000 0.446 105 D N -0.973 119.396 120.400 -0.051 0.000 2.363 105 D HA 0.194 4.836 4.640 0.002 0.000 0.226 105 D C 1.260 177.512 176.300 -0.080 0.000 1.020 105 D CA 1.079 55.044 54.000 -0.059 0.000 0.892 105 D CB -0.167 40.593 40.800 -0.067 0.000 0.900 105 D HN 0.619 nan 8.370 nan 0.000 0.531 106 G N 1.659 110.404 108.800 -0.093 0.000 2.182 106 G HA2 -0.354 3.607 3.960 0.002 0.000 0.248 106 G HA3 -0.354 3.607 3.960 0.002 0.000 0.248 106 G C 0.958 175.762 174.900 -0.159 0.000 1.042 106 G CA -0.058 44.991 45.100 -0.086 0.000 0.775 106 G HN 0.333 nan 8.290 nan 0.000 0.501 107 R N -1.213 119.068 120.500 -0.365 0.000 2.297 107 R HA 0.283 4.624 4.340 0.002 0.000 0.197 107 R C 0.182 176.199 176.300 -0.472 0.000 0.943 107 R CA 0.370 56.185 56.100 -0.476 0.000 1.038 107 R CB 0.207 30.106 30.300 -0.668 0.000 0.957 107 R HN 0.460 nan 8.270 nan 0.000 0.484 108 F N -0.981 118.978 119.950 0.014 0.000 2.467 108 F HA 0.360 4.889 4.527 0.002 0.000 0.336 108 F C 0.966 176.773 175.800 0.011 0.000 1.123 108 F CA -1.004 57.004 58.000 0.013 0.000 0.964 108 F CB 1.705 40.712 39.000 0.011 0.000 1.136 108 F HN -0.136 nan 8.300 nan 0.000 0.447 109 A N 1.817 124.758 122.820 0.202 0.000 2.072 109 A HA 0.155 4.476 4.320 0.002 0.000 0.216 109 A C 0.868 178.508 177.584 0.094 0.000 1.156 109 A CA 1.257 53.361 52.037 0.112 0.000 0.701 109 A CB -0.315 18.732 19.000 0.080 0.000 0.816 109 A HN 0.727 nan 8.150 nan 0.000 0.458 110 T N -6.657 107.957 114.554 0.101 0.000 2.843 110 T HA 0.514 4.866 4.350 0.002 0.000 0.302 110 T C -2.807 171.902 174.700 0.014 0.000 1.232 110 T CA -1.198 60.931 62.100 0.049 0.000 1.009 110 T CB 1.511 70.394 68.868 0.025 0.000 1.254 110 T HN -0.160 nan 8.240 nan 0.000 0.504 111 P HA 0.036 nan 4.420 nan 0.000 0.220 111 P C 1.024 178.269 177.300 -0.092 0.000 1.148 111 P CA 0.875 63.946 63.100 -0.048 0.000 0.803 111 P CB 0.130 31.814 31.700 -0.027 0.000 0.782 112 E N -0.138 120.023 120.200 -0.064 0.000 2.047 112 E HA -0.106 4.245 4.350 0.002 0.000 0.191 112 E C 2.154 178.688 176.600 -0.111 0.000 0.987 112 E CA 1.462 57.819 56.400 -0.071 0.000 0.799 112 E CB -1.330 28.347 29.700 -0.038 0.000 0.752 112 E HN 0.106 nan 8.360 nan 0.000 0.449 113 A N 1.141 123.903 122.820 -0.097 0.000 1.908 113 A HA -0.273 4.048 4.320 0.002 0.000 0.218 113 A C 2.108 179.438 177.584 -0.423 0.000 1.181 113 A CA 1.976 53.946 52.037 -0.112 0.000 0.627 113 A CB -0.500 18.530 19.000 0.050 0.000 0.818 113 A HN 0.180 nan 8.150 nan 0.000 0.445 114 K N -0.377 119.625 120.400 -0.663 0.000 2.097 114 K HA -0.046 4.275 4.320 0.002 0.000 0.205 114 K C 2.109 178.354 176.600 -0.592 0.000 1.050 114 K CA 1.162 56.723 56.287 -1.211 0.000 0.938 114 K CB -0.314 31.739 32.500 -0.745 0.000 0.718 114 K HN 0.358 nan 8.250 nan 0.000 0.442 115 A N 1.067 123.697 122.820 -0.317 0.000 1.898 115 A HA -0.049 4.272 4.320 0.002 0.000 0.216 115 A C 2.320 179.818 177.584 -0.142 0.000 1.181 115 A CA 1.663 53.593 52.037 -0.178 0.000 0.620 115 A CB -0.722 18.209 19.000 -0.114 0.000 0.819 115 A HN 0.470 nan 8.150 nan 0.000 0.442 116 A N 0.322 123.055 122.820 -0.143 0.000 1.902 116 A HA -0.227 4.094 4.320 0.002 0.000 0.217 116 A C 2.092 179.644 177.584 -0.053 0.000 1.181 116 A CA 1.778 53.767 52.037 -0.080 0.000 0.623 116 A CB -0.713 18.253 19.000 -0.056 0.000 0.818 116 A HN 0.648 nan 8.150 nan 0.000 0.443 117 N N 0.015 118.651 118.700 -0.106 0.000 2.120 117 N HA -0.216 4.526 4.740 0.002 0.000 0.188 117 N C 1.557 177.085 175.510 0.031 0.000 1.024 117 N CA 1.975 55.027 53.050 0.003 0.000 0.852 117 N CB -0.280 38.216 38.487 0.015 0.000 1.003 117 N HN 0.553 nan 8.380 nan 0.000 0.424 118 D N 0.455 120.829 120.400 -0.044 0.000 2.117 118 D HA -0.148 4.493 4.640 0.002 0.000 0.197 118 D C 2.155 178.476 176.300 0.036 0.000 0.987 118 D CA 1.144 55.148 54.000 0.007 0.000 0.829 118 D CB -0.036 40.743 40.800 -0.035 0.000 0.961 118 D HN 0.235 nan 8.370 nan 0.000 0.460 119 K N -0.351 120.055 120.400 0.009 0.000 2.026 119 K HA -0.107 4.214 4.320 0.002 0.000 0.208 119 K C 2.214 178.851 176.600 0.061 0.000 1.048 119 K CA 1.578 57.877 56.287 0.019 0.000 0.929 119 K CB -0.545 31.947 32.500 -0.014 0.000 0.713 119 K HN 0.228 nan 8.250 nan 0.000 0.439 120 G N 1.118 109.964 108.800 0.077 0.000 2.440 120 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 120 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 120 G C 1.592 176.666 174.900 0.289 0.000 1.154 120 G CA 0.920 46.111 45.100 0.152 0.000 0.767 120 G HN 0.359 nan 8.290 nan 0.000 0.552 121 R N 0.538 121.191 120.500 0.253 0.000 2.081 121 R HA -0.012 4.329 4.340 0.002 0.000 0.235 121 R C 2.461 178.917 176.300 0.261 0.000 1.131 121 R CA 1.507 57.791 56.100 0.306 0.000 0.960 121 R CB -0.227 30.212 30.300 0.232 0.000 0.856 121 R HN 0.270 nan 8.270 nan 0.000 0.436 122 K N -0.434 120.063 120.400 0.161 0.000 2.209 122 K HA -0.165 4.157 4.320 0.002 0.000 0.204 122 K C 1.810 178.424 176.600 0.024 0.000 1.048 122 K CA 1.336 57.679 56.287 0.094 0.000 0.940 122 K CB -0.216 32.319 32.500 0.059 0.000 0.729 122 K HN 0.187 nan 8.250 nan 0.000 0.451 123 F N 0.527 120.387 119.950 -0.150 0.000 2.134 123 F HA -0.180 4.348 4.527 0.002 0.000 0.299 123 F C 1.551 177.059 175.800 -0.488 0.000 1.097 123 F CA 1.488 59.267 58.000 -0.368 0.000 1.264 123 F CB -0.077 38.585 39.000 -0.564 0.000 1.001 123 F HN -0.118 nan 8.300 nan 0.000 0.479 124 F N -0.008 119.914 119.950 -0.046 0.000 2.335 124 F HA 0.092 4.620 4.527 0.002 0.000 0.296 124 F C 2.485 178.084 175.800 -0.335 0.000 1.091 124 F CA 0.667 58.522 58.000 -0.242 0.000 1.399 124 F CB -0.970 38.041 39.000 0.018 0.000 1.067 124 F HN 0.048 nan 8.300 nan 0.000 0.520 125 A N 0.104 122.936 122.820 0.020 0.000 1.902 125 A HA -0.176 4.146 4.320 0.002 0.000 0.217 125 A C 1.932 179.449 177.584 -0.111 0.000 1.181 125 A CA 2.000 54.060 52.037 0.039 0.000 0.623 125 A CB -0.693 18.421 19.000 0.190 0.000 0.818 125 A HN 0.223 nan 8.150 nan 0.000 0.443 126 D N -0.746 119.538 120.400 -0.193 0.000 2.144 126 D HA -0.146 4.495 4.640 0.002 0.000 0.200 126 D C 1.893 177.975 176.300 -0.363 0.000 0.978 126 D CA 1.401 55.253 54.000 -0.246 0.000 0.833 126 D CB -0.355 40.297 40.800 -0.248 0.000 0.961 126 D HN 0.528 nan 8.370 nan 0.000 0.470 127 M N 0.146 119.417 119.600 -0.549 0.000 2.144 127 M HA -0.219 4.262 4.480 0.002 0.000 0.260 127 M C 1.847 177.809 176.300 -0.564 0.000 1.067 127 M CA 1.604 56.527 55.300 -0.629 0.000 1.095 127 M CB 0.058 32.173 32.600 -0.808 0.000 1.365 127 M HN 0.078 nan 8.290 nan 0.000 0.406 128 H N -0.256 118.568 119.070 -0.409 0.000 2.370 128 H HA 0.000 4.557 4.556 0.002 0.000 0.304 128 H C 2.183 177.367 175.328 -0.241 0.000 1.055 128 H CA 1.656 57.496 56.048 -0.346 0.000 1.373 128 H CB -0.393 29.058 29.762 -0.519 0.000 1.423 128 H HN 0.533 nan 8.280 nan 0.000 0.533 129 R N 1.428 121.868 120.500 -0.101 0.000 2.092 129 R HA -0.046 4.295 4.340 0.002 0.000 0.231 129 R C 1.396 177.496 176.300 -0.334 0.000 1.119 129 R CA 1.298 57.314 56.100 -0.140 0.000 0.970 129 R CB -0.012 30.245 30.300 -0.071 0.000 0.864 129 R HN 0.207 nan 8.270 nan 0.000 0.440 130 K N -0.193 120.006 120.400 -0.336 0.000 2.286 130 K HA 0.105 4.426 4.320 0.002 0.000 0.203 130 K C 1.636 178.021 176.600 -0.357 0.000 1.078 130 K CA 0.504 56.557 56.287 -0.390 0.000 0.957 130 K CB 0.291 32.661 32.500 -0.217 0.000 1.018 130 K HN 0.094 nan 8.250 nan 0.000 0.484 131 D N 1.368 121.619 120.400 -0.248 0.000 2.103 131 D HA -0.072 4.569 4.640 0.002 0.000 0.199 131 D C 1.914 178.201 176.300 -0.022 0.000 0.978 131 D CA 1.221 55.140 54.000 -0.135 0.000 0.829 131 D CB 0.193 40.871 40.800 -0.205 0.000 0.981 131 D HN 0.094 nan 8.370 nan 0.000 0.464 132 L N -0.999 120.180 121.223 -0.074 0.000 2.463 132 L HA 0.107 4.448 4.340 0.002 0.000 0.219 132 L C 0.044 177.016 176.870 0.170 0.000 1.088 132 L CA 0.092 54.953 54.840 0.036 0.000 0.849 132 L CB -0.210 41.829 42.059 -0.032 0.000 1.012 132 L HN 0.051 nan 8.230 nan 0.000 0.468 133 H N 0.049 119.108 119.070 -0.018 0.000 2.862 133 H HA -0.166 4.391 4.556 0.002 0.000 0.290 133 H C 0.189 175.536 175.328 0.032 0.000 1.211 133 H CA 0.818 56.868 56.048 0.005 0.000 1.140 133 H CB -1.576 28.183 29.762 -0.005 0.000 1.341 133 H HN 0.597 nan 8.280 nan 0.000 0.392 134 D N -1.237 119.237 120.400 0.124 0.000 2.559 134 D HA 0.093 4.734 4.640 0.002 0.000 0.234 134 D C 1.213 177.600 176.300 0.145 0.000 1.226 134 D CA 0.128 54.207 54.000 0.131 0.000 0.830 134 D CB 0.204 41.089 40.800 0.141 0.000 1.028 134 D HN 0.337 nan 8.370 nan 0.000 0.492 135 D N 1.541 122.017 120.400 0.127 0.000 2.127 135 D HA -0.243 4.398 4.640 0.002 0.000 0.190 135 D C 2.043 178.434 176.300 0.152 0.000 1.000 135 D CA 2.562 56.660 54.000 0.163 0.000 0.839 135 D CB -0.093 40.761 40.800 0.089 0.000 0.955 135 D HN 0.215 nan 8.370 nan 0.000 0.446 136 A N 0.203 123.072 122.820 0.082 0.000 1.883 136 A HA -0.231 4.090 4.320 0.002 0.000 0.217 136 A C 2.230 179.847 177.584 0.056 0.000 1.186 136 A CA 2.048 54.111 52.037 0.044 0.000 0.624 136 A CB -0.880 18.138 19.000 0.029 0.000 0.822 136 A HN 0.475 nan 8.150 nan 0.000 0.444 137 E N -1.641 118.607 120.200 0.079 0.000 2.077 137 E HA -0.245 4.106 4.350 0.002 0.000 0.193 137 E C 1.790 178.449 176.600 0.098 0.000 0.989 137 E CA 1.325 57.769 56.400 0.074 0.000 0.800 137 E CB -0.291 29.453 29.700 0.073 0.000 0.746 137 E HN 0.762 nan 8.360 nan 0.000 0.452 138 W N 1.220 122.447 121.300 -0.121 0.000 2.318 138 W HA -0.219 4.442 4.660 0.002 0.000 0.313 138 W C 1.992 178.428 176.519 -0.138 0.000 1.221 138 W CA 1.922 59.131 57.345 -0.226 0.000 1.266 138 W CB -0.436 28.698 29.460 -0.544 0.000 1.150 138 W HN 0.076 nan 8.180 nan 0.000 0.496 139 M N 0.066 119.547 119.600 -0.198 0.000 2.132 139 M HA -0.126 4.355 4.480 0.002 0.000 0.263 139 M C 2.356 178.580 176.300 -0.127 0.000 1.065 139 M CA 1.889 56.986 55.300 -0.338 0.000 1.122 139 M CB -1.010 31.435 32.600 -0.257 0.000 1.365 139 M HN 0.095 nan 8.290 nan 0.000 0.411 140 A N 0.780 123.593 122.820 -0.012 0.000 1.940 140 A HA -0.202 4.119 4.320 0.002 0.000 0.219 140 A C 2.110 179.789 177.584 0.158 0.000 1.176 140 A CA 1.851 53.949 52.037 0.102 0.000 0.631 140 A CB -0.577 18.484 19.000 0.101 0.000 0.814 140 A HN 0.435 nan 8.150 nan 0.000 0.446 141 K N -0.692 119.741 120.400 0.055 0.000 2.057 141 K HA -0.162 4.159 4.320 0.002 0.000 0.207 141 K C 2.269 178.929 176.600 0.100 0.000 1.049 141 K CA 1.455 57.779 56.287 0.062 0.000 0.931 141 K CB -0.139 32.381 32.500 0.033 0.000 0.714 141 K HN 0.463 nan 8.250 nan 0.000 0.440 142 Q N 0.315 120.119 119.800 0.006 0.000 2.124 142 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 142 Q C 2.260 178.441 176.000 0.303 0.000 0.977 142 Q CA 1.082 56.929 55.803 0.073 0.000 0.850 142 Q CB -0.439 28.216 28.738 -0.139 0.000 0.901 142 Q HN 0.159 nan 8.270 nan 0.000 0.429 143 V N 0.164 120.260 119.914 0.302 0.000 2.358 143 V HA -0.241 3.880 4.120 0.002 0.000 0.246 143 V C 1.928 178.099 176.094 0.128 0.000 1.047 143 V CA 1.506 64.005 62.300 0.331 0.000 1.035 143 V CB -0.734 31.253 31.823 0.273 0.000 0.658 143 V HN 0.220 nan 8.190 nan 0.000 0.452 144 Y N -0.411 119.907 120.300 0.030 0.000 2.293 144 Y HA -0.163 4.388 4.550 0.002 0.000 0.291 144 Y C 2.234 178.112 175.900 -0.036 0.000 1.137 144 Y CA 1.560 59.632 58.100 -0.046 0.000 1.202 144 Y CB -0.229 38.220 38.460 -0.018 0.000 0.990 144 Y HN 0.156 nan 8.280 nan 0.000 0.537 145 L N -0.059 121.270 121.223 0.176 0.000 2.046 145 L HA -0.257 4.084 4.340 0.002 0.000 0.208 145 L C 2.422 179.340 176.870 0.081 0.000 1.077 145 L CA 1.568 56.486 54.840 0.129 0.000 0.747 145 L CB -0.447 41.704 42.059 0.154 0.000 0.896 145 L HN 0.228 nan 8.230 nan 0.000 0.432 146 N N -0.130 118.621 118.700 0.085 0.000 2.120 146 N HA -0.181 4.560 4.740 0.002 0.000 0.188 146 N C 1.757 177.207 175.510 -0.099 0.000 1.024 146 N CA 1.949 54.995 53.050 -0.007 0.000 0.852 146 N CB -0.192 38.230 38.487 -0.108 0.000 1.003 146 N HN 0.260 nan 8.380 nan 0.000 0.424 147 V N 0.800 120.496 119.914 -0.362 0.000 2.332 147 V HA -0.181 3.940 4.120 0.002 0.000 0.248 147 V C 2.515 178.500 176.094 -0.182 0.000 1.055 147 V CA 2.002 63.938 62.300 -0.606 0.000 1.038 147 V CB -1.270 30.038 31.823 -0.858 0.000 0.651 147 V HN 0.450 nan 8.190 nan 0.000 0.450 148 G N -0.013 108.735 108.800 -0.088 0.000 2.418 148 G HA2 -0.342 3.619 3.960 0.002 0.000 0.217 148 G HA3 -0.342 3.619 3.960 0.002 0.000 0.217 148 G C 1.536 176.442 174.900 0.009 0.000 1.158 148 G CA 0.977 46.067 45.100 -0.016 0.000 0.771 148 G HN 0.526 nan 8.290 nan 0.000 0.545 149 N N 0.091 118.810 118.700 0.031 0.000 2.084 149 N HA -0.143 4.598 4.740 0.002 0.000 0.190 149 N C 2.053 177.599 175.510 0.061 0.000 1.030 149 N CA 1.224 54.302 53.050 0.046 0.000 0.849 149 N CB -0.308 38.218 38.487 0.065 0.000 1.012 149 N HN 0.337 nan 8.380 nan 0.000 0.423 150 F N 1.664 121.566 119.950 -0.079 0.000 2.102 150 F HA -0.101 4.427 4.527 0.002 0.000 0.298 150 F C 2.361 178.120 175.800 -0.069 0.000 1.105 150 F CA 1.084 59.046 58.000 -0.063 0.000 1.239 150 F CB -0.196 38.809 39.000 0.009 0.000 0.991 150 F HN -0.005 nan 8.300 nan 0.000 0.474 151 L N -0.219 120.997 121.223 -0.012 0.000 2.042 151 L HA -0.268 4.073 4.340 0.002 0.000 0.210 151 L C 2.513 179.293 176.870 -0.150 0.000 1.076 151 L CA 1.142 55.918 54.840 -0.106 0.000 0.749 151 L CB -0.786 41.249 42.059 -0.039 0.000 0.893 151 L HN 0.303 nan 8.230 nan 0.000 0.432 152 L N -0.391 120.771 121.223 -0.102 0.000 2.027 152 L HA -0.110 4.231 4.340 0.002 0.000 0.206 152 L C 2.501 179.292 176.870 -0.131 0.000 1.074 152 L CA 1.577 56.362 54.840 -0.091 0.000 0.745 152 L CB -0.700 41.328 42.059 -0.051 0.000 0.898 152 L HN 0.306 nan 8.230 nan 0.000 0.433 153 G N -0.368 108.336 108.800 -0.161 0.000 2.446 153 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 153 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 153 G C 1.587 176.325 174.900 -0.270 0.000 1.168 153 G CA 1.270 46.255 45.100 -0.191 0.000 0.771 153 G HN 0.425 nan 8.290 nan 0.000 0.551 154 V N -0.948 118.707 119.914 -0.432 0.000 2.515 154 V HA 0.131 4.252 4.120 0.002 0.000 0.250 154 V C 2.886 178.824 176.094 -0.259 0.000 1.058 154 V CA 1.863 63.908 62.300 -0.426 0.000 1.064 154 V CB -0.930 30.525 31.823 -0.614 0.000 0.675 154 V HN 0.403 nan 8.190 nan 0.000 0.461 155 A N 0.831 123.525 122.820 -0.210 0.000 1.930 155 A HA 0.149 4.470 4.320 0.002 0.000 0.217 155 A C 2.458 179.978 177.584 -0.106 0.000 1.175 155 A CA 2.017 53.971 52.037 -0.138 0.000 0.627 155 A CB -1.013 17.922 19.000 -0.108 0.000 0.815 155 A HN 0.993 nan 8.150 nan 0.000 0.443 156 A N -0.629 122.125 122.820 -0.110 0.000 2.067 156 A HA 0.109 4.431 4.320 0.002 0.000 0.219 156 A C 1.902 179.437 177.584 -0.083 0.000 1.158 156 A CA 1.084 53.071 52.037 -0.083 0.000 0.661 156 A CB -0.438 18.513 19.000 -0.080 0.000 0.801 156 A HN 0.462 nan 8.150 nan 0.000 0.452 157 L N -1.428 119.729 121.223 -0.111 0.000 2.591 157 L HA 0.165 4.507 4.340 0.002 0.000 0.228 157 L C 1.605 178.429 176.870 -0.076 0.000 1.133 157 L CA 0.577 55.357 54.840 -0.101 0.000 0.880 157 L CB -0.111 41.866 42.059 -0.138 0.000 1.033 157 L HN 0.575 nan 8.230 nan 0.000 0.450 158 G N 0.531 109.287 108.800 -0.072 0.000 2.132 158 G HA2 -0.246 3.715 3.960 0.002 0.000 0.234 158 G HA3 -0.246 3.715 3.960 0.002 0.000 0.234 158 G C -0.011 174.843 174.900 -0.076 0.000 0.989 158 G CA -0.209 44.868 45.100 -0.038 0.000 0.676 158 G HN 0.213 nan 8.290 nan 0.000 0.522 159 L N 0.310 121.442 121.223 -0.152 0.000 2.344 159 L HA 0.590 4.931 4.340 0.002 0.000 0.272 159 L C -0.102 176.652 176.870 -0.193 0.000 1.035 159 L CA -1.172 53.514 54.840 -0.256 0.000 0.807 159 L CB 1.161 43.070 42.059 -0.251 0.000 1.237 159 L HN -0.037 nan 8.230 nan 0.000 0.442 160 D N 0.899 121.187 120.400 -0.186 0.000 2.253 160 D HA 0.750 5.391 4.640 0.002 0.000 0.249 160 D C -0.469 175.848 176.300 0.029 0.000 1.049 160 D CA 0.064 54.004 54.000 -0.101 0.000 0.929 160 D CB 2.196 42.959 40.800 -0.061 0.000 1.176 160 D HN 0.643 nan 8.370 nan 0.000 0.437 161 A N 0.316 123.134 122.820 -0.003 0.000 2.540 161 A HA 0.619 4.940 4.320 0.002 0.000 0.291 161 A C -1.772 175.864 177.584 0.087 0.000 1.083 161 A CA -0.627 51.503 52.037 0.155 0.000 0.650 161 A CB 1.599 20.620 19.000 0.035 0.000 1.292 161 A HN 0.360 nan 8.150 nan 0.000 0.435 162 V N 1.441 121.454 119.914 0.164 0.000 2.752 162 V HA 0.714 4.835 4.120 0.002 0.000 0.302 162 V C -2.928 173.204 176.094 0.062 0.000 1.133 162 V CA -1.717 60.632 62.300 0.082 0.000 0.919 162 V CB 2.687 34.583 31.823 0.121 0.000 1.026 162 V HN 0.809 nan 8.190 nan 0.000 0.429 163 P HA 0.495 nan 4.420 nan 0.000 0.285 163 P C -0.996 176.316 177.300 0.019 0.000 1.259 163 P CA -0.163 62.936 63.100 -0.001 0.000 0.794 163 P CB 1.319 33.004 31.700 -0.024 0.000 0.940 164 I N 2.508 123.079 120.570 0.001 0.000 2.478 164 I HA 0.245 4.417 4.170 0.002 0.000 0.287 164 I C 1.038 177.239 176.117 0.139 0.000 1.042 164 I CA -0.247 61.075 61.300 0.036 0.000 1.067 164 I CB 2.474 40.453 38.000 -0.035 0.000 1.233 164 I HN 0.305 nan 8.210 nan 0.000 0.431 165 E N 3.517 123.821 120.200 0.174 0.000 2.473 165 E HA 0.124 4.475 4.350 0.002 0.000 0.204 165 E C 1.261 177.887 176.600 0.043 0.000 0.994 165 E CA -0.179 56.343 56.400 0.204 0.000 0.945 165 E CB 0.770 30.558 29.700 0.148 0.000 0.990 165 E HN 0.786 nan 8.360 nan 0.000 0.493 166 G N 1.992 110.806 108.800 0.023 0.000 3.008 166 G HA2 0.307 4.268 3.960 0.002 0.000 0.272 166 G HA3 0.307 4.268 3.960 0.002 0.000 0.272 166 G C -0.463 174.070 174.900 -0.611 0.000 0.764 166 G CA 0.038 44.977 45.100 -0.269 0.000 2.029 166 G HN 0.104 nan 8.290 nan 0.000 0.587 167 F N -1.201 118.138 119.950 -1.019 0.000 2.713 167 F HA 0.551 5.079 4.527 0.002 0.000 0.311 167 F C -1.382 174.141 175.800 -0.461 0.000 1.141 167 F CA -2.179 55.414 58.000 -0.678 0.000 0.939 167 F CB 1.386 40.223 39.000 -0.271 0.000 1.325 167 F HN 0.006 nan 8.300 nan 0.000 0.453 168 D N 1.625 121.991 120.400 -0.057 0.000 2.380 168 D HA 0.430 5.072 4.640 0.002 0.000 0.230 168 D C 0.874 177.175 176.300 0.002 0.000 1.154 168 D CA 0.387 54.389 54.000 0.005 0.000 0.859 168 D CB 1.912 42.830 40.800 0.197 0.000 1.045 168 D HN 0.843 nan 8.370 nan 0.000 0.495 169 A N 3.964 126.653 122.820 -0.219 0.000 1.930 169 A HA -0.053 4.268 4.320 0.002 0.000 0.217 169 A C 2.082 179.721 177.584 0.093 0.000 1.175 169 A CA 1.626 53.651 52.037 -0.019 0.000 0.627 169 A CB -0.320 18.608 19.000 -0.119 0.000 0.815 169 A HN 0.624 nan 8.150 nan 0.000 0.443 170 A N 0.210 123.062 122.820 0.054 0.000 1.877 170 A HA -0.092 4.230 4.320 0.002 0.000 0.216 170 A C 2.003 179.642 177.584 0.091 0.000 1.186 170 A CA 1.691 53.768 52.037 0.067 0.000 0.620 170 A CB -0.500 18.530 19.000 0.050 0.000 0.822 170 A HN 0.400 nan 8.150 nan 0.000 0.443 171 I N -0.708 119.926 120.570 0.107 0.000 2.179 171 I HA -0.185 3.986 4.170 0.002 0.000 0.242 171 I C 2.434 178.635 176.117 0.140 0.000 1.088 171 I CA 1.193 62.560 61.300 0.111 0.000 1.357 171 I CB -1.321 36.754 38.000 0.124 0.000 1.051 171 I HN 0.331 nan 8.210 nan 0.000 0.409 172 L N 1.141 122.490 121.223 0.211 0.000 2.056 172 L HA -0.187 4.154 4.340 0.002 0.000 0.207 172 L C 2.030 179.063 176.870 0.272 0.000 1.078 172 L CA 1.900 56.902 54.840 0.270 0.000 0.749 172 L CB -0.883 41.378 42.059 0.336 0.000 0.901 172 L HN 0.150 nan 8.230 nan 0.000 0.433 173 D N -0.205 120.319 120.400 0.207 0.000 2.104 173 D HA -0.168 4.473 4.640 0.002 0.000 0.194 173 D C 2.199 178.585 176.300 0.144 0.000 0.994 173 D CA 1.604 55.707 54.000 0.172 0.000 0.830 173 D CB -0.228 40.646 40.800 0.125 0.000 0.959 173 D HN 0.466 nan 8.370 nan 0.000 0.452 174 A N 0.727 123.608 122.820 0.102 0.000 1.898 174 A HA -0.186 4.135 4.320 0.002 0.000 0.216 174 A C 2.110 179.703 177.584 0.015 0.000 1.181 174 A CA 1.825 53.895 52.037 0.055 0.000 0.620 174 A CB -0.568 18.455 19.000 0.038 0.000 0.819 174 A HN 0.159 nan 8.150 nan 0.000 0.442 175 E N -0.896 119.301 120.200 -0.005 0.000 2.209 175 E HA -0.153 4.198 4.350 0.002 0.000 0.196 175 E C 0.775 177.139 176.600 -0.393 0.000 0.993 175 E CA 1.365 57.651 56.400 -0.191 0.000 0.819 175 E CB -0.347 29.222 29.700 -0.217 0.000 0.745 175 E HN 0.601 nan 8.360 nan 0.000 0.477 176 F N -1.077 118.875 119.950 0.003 0.000 2.688 176 F HA 0.374 4.902 4.527 0.002 0.000 0.310 176 F C 1.213 177.006 175.800 -0.011 0.000 1.098 176 F CA 0.209 58.203 58.000 -0.010 0.000 1.228 176 F CB 0.959 39.948 39.000 -0.019 0.000 1.042 176 F HN 0.087 nan 8.300 nan 0.000 0.557 177 G N 1.340 110.208 108.800 0.114 0.000 2.371 177 G HA2 -0.298 3.663 3.960 0.002 0.000 0.299 177 G HA3 -0.298 3.663 3.960 0.002 0.000 0.299 177 G C 0.798 175.752 174.900 0.091 0.000 1.014 177 G CA 0.286 45.432 45.100 0.077 0.000 1.097 177 G HN 0.276 nan 8.290 nan 0.000 0.512 178 L N 0.160 121.451 121.223 0.114 0.000 2.095 178 L HA 0.157 4.498 4.340 0.002 0.000 0.204 178 L C 2.760 179.690 176.870 0.100 0.000 1.080 178 L CA 2.516 57.423 54.840 0.112 0.000 0.759 178 L CB -0.664 41.469 42.059 0.122 0.000 0.914 178 L HN 0.517 nan 8.230 nan 0.000 0.439 179 K N -0.050 120.393 120.400 0.073 0.000 2.059 179 K HA -0.288 4.034 4.320 0.002 0.000 0.212 179 K C 2.113 178.726 176.600 0.021 0.000 1.050 179 K CA 2.107 58.418 56.287 0.041 0.000 0.927 179 K CB -0.128 32.393 32.500 0.035 0.000 0.714 179 K HN 0.364 nan 8.250 nan 0.000 0.447 180 E N 0.260 120.478 120.200 0.029 0.000 2.152 180 E HA -0.141 4.211 4.350 0.002 0.000 0.192 180 E C 1.232 177.843 176.600 0.019 0.000 0.983 180 E CA 0.939 57.350 56.400 0.018 0.000 0.818 180 E CB 0.225 29.938 29.700 0.021 0.000 0.758 180 E HN 0.283 nan 8.360 nan 0.000 0.467 181 K N -0.815 119.615 120.400 0.049 0.000 2.459 181 K HA 0.056 4.378 4.320 0.002 0.000 0.193 181 K C 0.844 177.464 176.600 0.033 0.000 1.030 181 K CA 0.568 56.904 56.287 0.082 0.000 1.026 181 K CB 0.553 33.129 32.500 0.125 0.000 0.809 181 K HN 0.268 nan 8.250 nan 0.000 0.504 182 G N 0.875 109.635 108.800 -0.067 0.000 2.140 182 G HA2 -0.239 3.722 3.960 0.002 0.000 0.211 182 G HA3 -0.239 3.722 3.960 0.002 0.000 0.211 182 G C -0.541 174.006 174.900 -0.589 0.000 1.013 182 G CA -0.257 44.652 45.100 -0.318 0.000 0.705 182 G HN 0.227 nan 8.290 nan 0.000 0.508 183 Y N -1.371 118.867 120.300 -0.104 0.000 2.669 183 Y HA 0.849 5.400 4.550 0.002 0.000 0.335 183 Y C 0.363 176.237 175.900 -0.043 0.000 1.116 183 Y CA -0.415 57.626 58.100 -0.099 0.000 1.081 183 Y CB 2.060 40.446 38.460 -0.124 0.000 1.297 183 Y HN 0.291 nan 8.280 nan 0.000 0.484 184 T N 0.592 115.245 114.554 0.166 0.000 2.982 184 T HA 0.456 4.807 4.350 0.002 0.000 0.321 184 T C -1.329 173.455 174.700 0.139 0.000 1.229 184 T CA -0.822 61.352 62.100 0.123 0.000 1.044 184 T CB 0.597 69.515 68.868 0.083 0.000 1.184 184 T HN 0.765 nan 8.240 nan 0.000 0.477 185 S N 4.187 119.984 115.700 0.162 0.000 2.565 185 S HA 0.538 5.009 4.470 0.002 0.000 0.276 185 S C 0.876 175.656 174.600 0.301 0.000 1.326 185 S CA -0.713 57.614 58.200 0.212 0.000 1.045 185 S CB 0.843 64.198 63.200 0.259 0.000 0.918 185 S HN 0.667 nan 8.310 nan 0.000 0.505 186 L N 2.190 123.592 121.223 0.299 0.000 2.586 186 L HA 0.470 4.812 4.340 0.002 0.000 0.204 186 L C 0.239 177.321 176.870 0.353 0.000 1.053 186 L CA -0.002 55.016 54.840 0.296 0.000 0.856 186 L CB 0.597 42.780 42.059 0.207 0.000 1.192 186 L HN 0.641 nan 8.230 nan 0.000 0.484 187 V N 0.164 120.175 119.914 0.161 0.000 2.932 187 V HA 0.566 4.687 4.120 0.002 0.000 0.307 187 V C -1.455 174.576 176.094 -0.106 0.000 1.147 187 V CA -0.596 61.724 62.300 0.033 0.000 0.951 187 V CB 2.524 34.183 31.823 -0.274 0.000 1.031 187 V HN -0.194 nan 8.190 nan 0.000 0.426 188 V N 5.957 125.712 119.914 -0.265 0.000 2.513 188 V HA 0.628 4.749 4.120 0.002 0.000 0.299 188 V C -0.461 175.565 176.094 -0.114 0.000 1.035 188 V CA -0.485 61.642 62.300 -0.287 0.000 0.889 188 V CB 1.863 33.358 31.823 -0.546 0.000 0.988 188 V HN 0.736 nan 8.190 nan 0.000 0.440 189 V N 6.659 126.558 119.914 -0.024 0.000 2.340 189 V HA 0.346 4.468 4.120 0.002 0.000 0.277 189 V C -2.599 173.503 176.094 0.014 0.000 1.017 189 V CA -1.690 60.641 62.300 0.051 0.000 0.820 189 V CB 1.654 33.617 31.823 0.233 0.000 1.028 189 V HN 0.721 nan 8.190 nan 0.000 0.436 190 P HA 0.368 nan 4.420 nan 0.000 0.275 190 P C -0.822 176.364 177.300 -0.190 0.000 1.227 190 P CA -0.020 62.932 63.100 -0.246 0.000 0.781 190 P CB 1.252 32.680 31.700 -0.454 0.000 0.906 191 V N 2.481 122.274 119.914 -0.201 0.000 2.709 191 V HA 0.890 5.011 4.120 0.002 0.000 0.308 191 V C 0.563 176.616 176.094 -0.068 0.000 1.062 191 V CA 0.019 62.290 62.300 -0.049 0.000 0.901 191 V CB 1.610 33.441 31.823 0.013 0.000 1.003 191 V HN 0.882 nan 8.190 nan 0.000 0.425 192 G N 2.982 111.828 108.800 0.077 0.000 2.593 192 G HA2 0.343 4.304 3.960 0.002 0.000 0.103 192 G HA3 0.343 4.304 3.960 0.002 0.000 0.103 192 G C -1.610 173.277 174.900 -0.022 0.000 1.103 192 G CA -0.480 44.681 45.100 0.102 0.000 1.109 192 G HN 0.667 nan 8.290 nan 0.000 0.516 193 H N 0.576 119.826 119.070 0.300 0.000 2.759 193 H HA 0.532 5.089 4.556 0.002 0.000 0.354 193 H C -0.099 175.277 175.328 0.081 0.000 1.074 193 H CA -0.648 55.485 56.048 0.142 0.000 1.226 193 H CB 1.346 31.125 29.762 0.028 0.000 1.648 193 H HN 0.781 nan 8.280 nan 0.000 0.529 194 H N 1.017 120.091 119.070 0.007 0.000 2.771 194 H HA 0.285 4.842 4.556 0.002 0.000 0.364 194 H C -0.205 175.113 175.328 -0.017 0.000 1.133 194 H CA -0.230 55.730 56.048 -0.148 0.000 1.423 194 H CB 0.820 30.482 29.762 -0.167 0.000 1.425 194 H HN 0.611 nan 8.280 nan 0.000 0.606 195 S N 1.143 116.837 115.700 -0.011 0.000 2.730 195 S HA 0.210 4.681 4.470 0.002 0.000 0.284 195 S C 1.542 176.170 174.600 0.047 0.000 1.153 195 S CA -0.309 57.884 58.200 -0.013 0.000 0.995 195 S CB 1.125 64.348 63.200 0.038 0.000 1.058 195 S HN 0.742 nan 8.310 nan 0.000 0.552 196 V N -1.528 118.406 119.914 0.033 0.000 3.026 196 V HA 0.007 4.128 4.120 0.002 0.000 0.265 196 V C 1.356 177.499 176.094 0.082 0.000 1.121 196 V CA 1.359 63.696 62.300 0.062 0.000 1.142 196 V CB -1.142 30.704 31.823 0.038 0.000 0.730 196 V HN 0.785 nan 8.190 nan 0.000 0.503 197 E N 0.801 121.048 120.200 0.079 0.000 2.489 197 E HA 0.055 4.407 4.350 0.002 0.000 0.193 197 E C 0.409 177.060 176.600 0.086 0.000 1.057 197 E CA 0.307 56.767 56.400 0.099 0.000 0.866 197 E CB -0.146 29.613 29.700 0.098 0.000 0.916 197 E HN 0.731 nan 8.360 nan 0.000 0.500 198 D N 0.980 121.400 120.400 0.033 0.000 2.455 198 D HA -0.039 4.602 4.640 0.002 0.000 0.234 198 D C 0.969 177.186 176.300 -0.137 0.000 1.224 198 D CA -0.439 53.489 54.000 -0.120 0.000 0.999 198 D CB -0.370 40.393 40.800 -0.061 0.000 1.072 198 D HN -0.026 nan 8.370 nan 0.000 0.514 199 F N 2.346 122.305 119.950 0.015 0.000 2.333 199 F HA -0.063 4.465 4.527 0.002 0.000 0.300 199 F C 1.552 177.328 175.800 -0.039 0.000 1.083 199 F CA 0.449 58.445 58.000 -0.006 0.000 1.395 199 F CB -0.928 38.079 39.000 0.010 0.000 1.056 199 F HN 0.195 nan 8.300 nan 0.000 0.529 200 N N 0.841 119.313 118.700 -0.380 0.000 2.494 200 N HA 0.045 4.786 4.740 0.002 0.000 0.182 200 N C 1.731 177.042 175.510 -0.332 0.000 1.076 200 N CA 0.813 53.758 53.050 -0.175 0.000 0.908 200 N CB -0.265 38.104 38.487 -0.196 0.000 0.967 200 N HN 0.379 nan 8.380 nan 0.000 0.449 201 A N -0.839 121.692 122.820 -0.482 0.000 2.066 201 A HA -0.043 4.278 4.320 0.002 0.000 0.218 201 A C 1.758 179.064 177.584 -0.464 0.000 1.157 201 A CA 1.700 53.229 52.037 -0.846 0.000 0.670 201 A CB -0.550 18.026 19.000 -0.707 0.000 0.804 201 A HN 0.444 nan 8.150 nan 0.000 0.453 202 T N -3.113 111.306 114.554 -0.225 0.000 3.182 202 T HA 0.574 4.925 4.350 0.002 0.000 0.277 202 T C 0.087 174.747 174.700 -0.066 0.000 1.013 202 T CA -0.364 61.664 62.100 -0.120 0.000 0.900 202 T CB -0.360 68.477 68.868 -0.053 0.000 1.098 202 T HN 0.131 nan 8.240 nan 0.000 0.543 203 L N 2.828 124.013 121.223 -0.063 0.000 2.343 203 L HA 0.547 4.889 4.340 0.002 0.000 0.275 203 L C -1.825 175.028 176.870 -0.028 0.000 1.056 203 L CA -2.457 52.377 54.840 -0.010 0.000 0.804 203 L CB 1.118 43.207 42.059 0.050 0.000 1.203 203 L HN 0.090 nan 8.230 nan 0.000 0.440 204 P HA 0.081 nan 4.420 nan 0.000 0.271 204 P C -1.001 176.298 177.300 -0.001 0.000 1.218 204 P CA -0.420 62.673 63.100 -0.012 0.000 0.780 204 P CB 0.945 32.643 31.700 -0.004 0.000 0.901 205 K N 0.947 121.346 120.400 -0.002 0.000 2.202 205 K HA 0.351 4.673 4.320 0.002 0.000 0.264 205 K C -0.284 176.324 176.600 0.014 0.000 1.010 205 K CA -0.339 55.955 56.287 0.011 0.000 0.940 205 K CB 0.390 32.896 32.500 0.010 0.000 0.983 205 K HN 0.437 nan 8.250 nan 0.000 0.475 206 S N 2.740 118.452 115.700 0.021 0.000 2.571 206 S HA 0.571 5.043 4.470 0.002 0.000 0.284 206 S C -1.528 173.085 174.600 0.021 0.000 1.128 206 S CA -0.929 57.282 58.200 0.020 0.000 0.970 206 S CB 0.797 64.010 63.200 0.022 0.000 1.039 206 S HN 0.594 nan 8.310 nan 0.000 0.485 207 R N 2.449 122.960 120.500 0.017 0.000 2.707 207 R HA 0.461 4.802 4.340 0.002 0.000 0.272 207 R C -1.346 174.963 176.300 0.015 0.000 1.011 207 R CA -0.892 55.219 56.100 0.018 0.000 0.893 207 R CB 0.777 31.087 30.300 0.016 0.000 1.233 207 R HN 0.529 nan 8.270 nan 0.000 0.464 208 L N 2.505 123.738 121.223 0.016 0.000 2.483 208 L HA 0.255 4.597 4.340 0.002 0.000 0.275 208 L C -1.674 175.204 176.870 0.012 0.000 1.220 208 L CA -1.323 53.525 54.840 0.014 0.000 0.833 208 L CB -0.691 41.377 42.059 0.014 0.000 1.102 208 L HN 0.397 nan 8.230 nan 0.000 0.490 209 P HA 0.154 nan 4.420 nan 0.000 0.272 209 P C 0.072 177.378 177.300 0.010 0.000 1.223 209 P CA -0.369 62.737 63.100 0.009 0.000 0.784 209 P CB 0.409 32.114 31.700 0.008 0.000 0.923 210 Q N 1.243 121.048 119.800 0.009 0.000 2.291 210 Q HA -0.163 4.178 4.340 0.002 0.000 0.205 210 Q C 1.230 177.236 176.000 0.009 0.000 0.970 210 Q CA 1.291 57.100 55.803 0.010 0.000 0.876 210 Q CB -0.430 28.313 28.738 0.009 0.000 0.935 210 Q HN 0.572 nan 8.270 nan 0.000 0.455 211 N N 0.524 119.229 118.700 0.008 0.000 2.550 211 N HA -0.131 4.610 4.740 0.002 0.000 0.186 211 N C 1.361 176.876 175.510 0.008 0.000 1.110 211 N CA 0.838 53.893 53.050 0.008 0.000 0.912 211 N CB -0.096 38.395 38.487 0.007 0.000 0.968 211 N HN 0.395 nan 8.380 nan 0.000 0.448 212 I N -1.939 118.637 120.570 0.009 0.000 3.445 212 I HA 0.208 4.379 4.170 0.002 0.000 0.288 212 I C 1.570 177.693 176.117 0.010 0.000 1.198 212 I CA 0.871 62.177 61.300 0.009 0.000 1.417 212 I CB -0.392 37.613 38.000 0.009 0.000 1.205 212 I HN 0.147 nan 8.210 nan 0.000 0.448 213 T N -0.907 113.654 114.554 0.011 0.000 3.057 213 T HA 0.283 4.634 4.350 0.002 0.000 0.254 213 T C 0.498 175.205 174.700 0.013 0.000 1.094 213 T CA 0.195 62.303 62.100 0.013 0.000 1.088 213 T CB -0.199 68.677 68.868 0.014 0.000 0.934 213 T HN 0.255 nan 8.240 nan 0.000 0.497 214 L N 1.532 122.763 121.223 0.012 0.000 2.385 214 L HA 0.620 4.961 4.340 0.002 0.000 0.273 214 L C -1.421 175.455 176.870 0.011 0.000 0.990 214 L CA -0.490 54.358 54.840 0.012 0.000 0.821 214 L CB 2.296 44.362 42.059 0.012 0.000 1.279 214 L HN -0.024 nan 8.230 nan 0.000 0.412 215 T N 3.181 117.742 114.554 0.012 0.000 2.792 215 T HA 0.371 4.722 4.350 0.002 0.000 0.280 215 T C -0.798 173.908 174.700 0.011 0.000 0.990 215 T CA -0.480 61.626 62.100 0.011 0.000 0.960 215 T CB 1.270 70.145 68.868 0.011 0.000 0.939 215 T HN 0.535 nan 8.240 nan 0.000 0.439 216 E N 2.118 122.324 120.200 0.010 0.000 2.174 216 E HA 0.547 4.898 4.350 0.002 0.000 0.282 216 E C 0.013 176.619 176.600 0.010 0.000 0.992 216 E CA -0.729 55.677 56.400 0.010 0.000 0.803 216 E CB 1.397 31.102 29.700 0.009 0.000 1.090 216 E HN 0.492 nan 8.360 nan 0.000 0.396 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.121 4.120 0.002 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 0.011 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556