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 1eq9_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGKDAPVG KYPYQVSLRL SXGSHRcGAS ILDNNNVLTA AHcVNLNLKV DATA SEQUENCE HVXGTXNYLS ESGDVXXYDV EDAVVNKNYD DFLLRNDVAL VHLTNPIKFN DATA SEQUENCE DLVQPIKLST NDEDLXESNP CTLTGWGSTR LGGXNTPNAL QEIELIVHPQ DATA SEQUENCE KQcERQWXRV IXDSHIcTLT KREGAcHGDS GGPLVANXXX XGAQIGIVSF DATA SEQUENCE GSXPcALGEP DVYTRVSSFV SWINANLKK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 V N 4.474 124.376 119.914 -0.021 0.000 2.439 17 V HA 0.633 4.754 4.120 0.002 0.000 0.282 17 V C 1.101 177.185 176.094 -0.018 0.000 1.039 17 V CA 0.661 62.953 62.300 -0.014 0.000 0.913 17 V CB 1.147 32.962 31.823 -0.012 0.000 0.983 17 V HN 1.133 nan 8.190 nan 0.000 0.460 18 G N 3.450 112.242 108.800 -0.014 0.000 2.143 18 G HA2 -0.150 3.811 3.960 0.002 0.000 0.248 18 G HA3 -0.150 3.811 3.960 0.002 0.000 0.248 18 G C 0.480 175.369 174.900 -0.019 0.000 0.991 18 G CA 0.211 45.302 45.100 -0.014 0.000 0.689 18 G HN 1.289 nan 8.290 nan 0.000 0.522 19 G N -0.940 107.844 108.800 -0.027 0.000 2.641 19 G HA2 0.702 4.663 3.960 0.002 0.000 0.239 19 G HA3 0.702 4.663 3.960 0.002 0.000 0.239 19 G C -0.131 174.751 174.900 -0.029 0.000 1.402 19 G CA 0.141 45.219 45.100 -0.036 0.000 1.046 19 G HN 0.623 nan 8.290 nan 0.000 0.565 20 K N -1.053 119.325 120.400 -0.038 0.000 2.536 20 K HA 0.284 4.605 4.320 0.002 0.000 0.269 20 K C -1.565 175.014 176.600 -0.036 0.000 0.965 20 K CA -0.759 55.514 56.287 -0.024 0.000 0.860 20 K CB 1.887 34.382 32.500 -0.009 0.000 1.423 20 K HN 0.332 nan 8.250 nan 0.000 0.438 21 D N 1.621 122.011 120.400 -0.017 0.000 2.450 21 D HA 0.128 4.769 4.640 0.002 0.000 0.247 21 D C -0.378 175.909 176.300 -0.021 0.000 1.162 21 D CA 0.415 54.403 54.000 -0.020 0.000 0.879 21 D CB 1.105 41.919 40.800 0.025 0.000 1.163 21 D HN 0.590 nan 8.370 nan 0.000 0.472 22 A N 4.103 126.890 122.820 -0.055 0.000 2.340 22 A HA 0.478 4.800 4.320 0.002 0.000 0.268 22 A C -2.139 175.443 177.584 -0.002 0.000 1.100 22 A CA -1.134 50.909 52.037 0.011 0.000 0.803 22 A CB 0.116 19.132 19.000 0.026 0.000 1.043 22 A HN 0.332 nan 8.150 nan 0.000 0.488 23 P HA 0.204 nan 4.420 nan 0.000 0.271 23 P C -0.464 176.812 177.300 -0.041 0.000 1.218 23 P CA -0.279 62.810 63.100 -0.018 0.000 0.780 23 P CB 0.528 32.202 31.700 -0.043 0.000 0.901 24 V N 2.791 122.694 119.914 -0.017 0.000 2.599 24 V HA 0.217 4.338 4.120 0.002 0.000 0.300 24 V C 1.657 177.728 176.094 -0.038 0.000 1.034 24 V CA 1.789 64.079 62.300 -0.017 0.000 1.115 24 V CB -0.381 31.472 31.823 0.051 0.000 0.934 24 V HN 1.031 nan 8.190 nan 0.000 0.485 25 G N 3.968 112.739 108.800 -0.048 0.000 2.184 25 G HA2 -0.357 3.604 3.960 0.002 0.000 0.264 25 G HA3 -0.357 3.604 3.960 0.002 0.000 0.264 25 G C 1.079 175.889 174.900 -0.149 0.000 0.975 25 G CA 0.688 45.750 45.100 -0.063 0.000 0.642 25 G HN 0.756 nan 8.290 nan 0.000 0.536 26 K N -0.616 119.641 120.400 -0.239 0.000 2.217 26 K HA 0.089 4.410 4.320 0.002 0.000 0.202 26 K C 0.186 176.306 176.600 -0.799 0.000 1.051 26 K CA 0.830 56.813 56.287 -0.506 0.000 0.952 26 K CB -0.034 32.087 32.500 -0.631 0.000 0.736 26 K HN 0.487 nan 8.250 nan 0.000 0.453 27 Y N 0.660 120.809 120.300 -0.252 0.000 2.747 27 Y HA 0.248 4.799 4.550 0.002 0.000 0.362 27 Y C -1.922 173.666 175.900 -0.520 0.000 1.026 27 Y CA -2.125 55.658 58.100 -0.530 0.000 1.135 27 Y CB 1.363 39.456 38.460 -0.613 0.000 1.175 27 Y HN 0.101 nan 8.280 nan 0.000 0.643 28 P HA -0.198 nan 4.420 nan 0.000 0.228 28 P C 0.593 177.887 177.300 -0.010 0.000 1.151 28 P CA 1.331 64.387 63.100 -0.074 0.000 0.770 28 P CB -0.039 31.654 31.700 -0.011 0.000 0.786 29 Y N -1.467 118.886 120.300 0.089 0.000 2.482 29 Y HA 0.390 4.941 4.550 0.002 0.000 0.270 29 Y C 1.144 177.116 175.900 0.121 0.000 1.152 29 Y CA -1.149 57.001 58.100 0.082 0.000 1.292 29 Y CB -1.325 37.166 38.460 0.051 0.000 1.070 29 Y HN -0.161 nan 8.280 nan 0.000 0.528 30 Q N 2.057 121.797 119.800 -0.100 0.000 2.313 30 Q HA 0.423 4.764 4.340 0.002 0.000 0.266 30 Q C -1.122 175.023 176.000 0.241 0.000 0.989 30 Q CA -0.103 55.737 55.803 0.061 0.000 0.890 30 Q CB 1.042 29.709 28.738 -0.117 0.000 1.200 30 Q HN 0.245 nan 8.270 nan 0.000 0.396 31 V N 3.088 123.191 119.914 0.315 0.000 2.769 31 V HA 0.576 4.697 4.120 0.002 0.000 0.312 31 V C -0.689 175.661 176.094 0.427 0.000 1.061 31 V CA -0.833 61.666 62.300 0.331 0.000 0.931 31 V CB 2.092 34.061 31.823 0.244 0.000 1.010 31 V HN 0.796 nan 8.190 nan 0.000 0.433 32 S N 4.640 120.525 115.700 0.308 0.000 2.566 32 S HA 0.620 5.091 4.470 0.002 0.000 0.324 32 S C -0.827 173.857 174.600 0.141 0.000 1.081 32 S CA -0.576 57.737 58.200 0.189 0.000 1.105 32 S CB 0.266 63.278 63.200 -0.314 0.000 0.981 32 S HN 0.568 nan 8.310 nan 0.000 0.464 33 L N 6.039 127.300 121.223 0.062 0.000 2.278 33 L HA 0.521 4.862 4.340 0.002 0.000 0.287 33 L C 0.506 177.332 176.870 -0.074 0.000 1.072 33 L CA -0.311 54.543 54.840 0.022 0.000 0.819 33 L CB 0.642 42.693 42.059 -0.014 0.000 1.176 33 L HN 0.540 nan 8.230 nan 0.000 0.435 34 R N 3.560 124.071 120.500 0.019 0.000 2.562 34 R HA 0.555 4.896 4.340 0.002 0.000 0.298 34 R C -1.151 175.145 176.300 -0.006 0.000 0.961 34 R CA -1.008 55.063 56.100 -0.047 0.000 0.881 34 R CB 2.459 32.684 30.300 -0.126 0.000 1.159 34 R HN 0.304 nan 8.270 nan 0.000 0.450 35 L N 2.224 123.423 121.223 -0.039 0.000 2.276 35 L HA 0.326 4.667 4.340 0.002 0.000 0.286 35 L C -0.476 176.384 176.870 -0.016 0.000 1.024 35 L CA 0.593 55.420 54.840 -0.022 0.000 0.826 35 L CB 1.182 43.218 42.059 -0.038 0.000 1.211 35 L HN 0.779 nan 8.230 nan 0.000 0.422 39 S N 0.352 116.014 115.700 -0.063 0.000 2.451 39 S HA 0.512 4.983 4.470 0.002 0.000 0.301 39 S C -0.195 174.369 174.600 -0.059 0.000 1.116 39 S CA -0.508 57.658 58.200 -0.057 0.000 1.093 39 S CB 0.762 63.943 63.200 -0.032 0.000 1.017 39 S HN 0.452 nan 8.310 nan 0.000 0.482 40 H N 3.133 122.114 119.070 -0.149 0.000 3.070 40 H HA 0.169 4.726 4.556 0.002 0.000 0.313 40 H C 1.071 176.364 175.328 -0.058 0.000 0.997 40 H CA 1.015 56.978 56.048 -0.143 0.000 1.438 40 H CB 0.497 30.149 29.762 -0.182 0.000 1.455 40 H HN 0.713 nan 8.280 nan 0.000 0.575 41 R N 2.793 122.944 120.500 -0.580 0.000 2.243 41 R HA 0.288 4.629 4.340 0.002 0.000 0.193 41 R C -0.572 175.475 176.300 -0.421 0.000 0.933 41 R CA 0.641 56.528 56.100 -0.356 0.000 1.105 41 R CB 0.543 30.720 30.300 -0.204 0.000 1.169 41 R HN 0.594 nan 8.270 nan 0.000 0.599 42 c N -1.046 117.210 118.600 -0.574 0.000 3.321 42 c HA 0.653 5.224 4.570 0.002 0.000 0.329 42 c C 0.134 174.198 174.090 -0.043 0.000 1.394 42 c CA -0.866 55.330 56.329 -0.222 0.000 1.291 42 c CB 1.439 43.901 42.510 -0.079 0.000 1.606 42 c HN 0.606 nan 8.230 nan 0.000 0.463 43 G N 0.115 109.032 108.800 0.196 0.000 2.522 43 G HA2 0.857 4.818 3.960 0.002 0.000 0.304 43 G HA3 0.857 4.818 3.960 0.002 0.000 0.304 43 G C -0.641 174.376 174.900 0.195 0.000 1.210 43 G CA 0.424 45.711 45.100 0.312 0.000 0.960 43 G HN 1.604 nan 8.290 nan 0.000 0.497 44 A N -0.847 122.104 122.820 0.218 0.000 2.511 44 A HA 0.836 5.157 4.320 0.002 0.000 0.293 44 A C -0.390 177.317 177.584 0.205 0.000 1.098 44 A CA 0.141 52.281 52.037 0.172 0.000 0.643 44 A CB 0.944 20.029 19.000 0.142 0.000 1.302 44 A HN 2.071 nan 8.150 nan 0.000 0.446 45 S N -0.588 115.221 115.700 0.183 0.000 2.569 45 S HA 0.782 5.253 4.470 0.002 0.000 0.280 45 S C -0.824 173.882 174.600 0.176 0.000 1.111 45 S CA -0.609 57.722 58.200 0.219 0.000 0.887 45 S CB 1.097 64.411 63.200 0.191 0.000 1.095 45 S HN 0.804 nan 8.310 nan 0.000 0.476 46 I N 2.616 123.304 120.570 0.198 0.000 2.352 46 I HA 0.193 4.364 4.170 0.002 0.000 0.290 46 I C 0.700 176.885 176.117 0.115 0.000 1.036 46 I CA -0.505 60.892 61.300 0.163 0.000 1.336 46 I CB 0.708 38.826 38.000 0.197 0.000 1.407 46 I HN 0.649 nan 8.210 nan 0.000 0.497 47 L N 4.641 125.927 121.223 0.105 0.000 2.200 47 L HA 0.120 4.461 4.340 0.002 0.000 0.200 47 L C 0.239 177.162 176.870 0.089 0.000 1.072 47 L CA 0.650 55.534 54.840 0.074 0.000 0.787 47 L CB -0.151 41.953 42.059 0.074 0.000 0.957 47 L HN 0.746 nan 8.230 nan 0.000 0.459 48 D N -3.729 116.761 120.400 0.150 0.000 2.946 48 D HA 0.028 4.669 4.640 0.002 0.000 0.337 48 D C 0.043 176.509 176.300 0.277 0.000 1.332 48 D CA -0.633 53.515 54.000 0.247 0.000 0.935 48 D CB 0.042 40.923 40.800 0.135 0.000 1.440 48 D HN -0.259 nan 8.370 nan 0.000 0.540 49 N N -0.899 117.898 118.700 0.162 0.000 2.289 49 N HA -0.032 4.709 4.740 0.002 0.000 0.184 49 N C 0.325 175.747 175.510 -0.147 0.000 1.016 49 N CA 1.301 54.254 53.050 -0.161 0.000 0.872 49 N CB -0.293 38.039 38.487 -0.258 0.000 0.973 49 N HN 0.352 nan 8.380 nan 0.000 0.433 50 N N -1.267 117.398 118.700 -0.059 0.000 2.159 50 N HA 0.168 4.909 4.740 0.002 0.000 0.217 50 N C -1.193 174.323 175.510 0.011 0.000 1.223 50 N CA -0.206 52.812 53.050 -0.054 0.000 0.896 50 N CB 0.593 39.036 38.487 -0.074 0.000 1.064 50 N HN 0.152 nan 8.380 nan 0.000 0.518 51 N N -0.502 118.225 118.700 0.045 0.000 2.249 51 N HA 0.496 5.237 4.740 0.002 0.000 0.296 51 N C -1.638 173.932 175.510 0.100 0.000 1.051 51 N CA -0.570 52.543 53.050 0.105 0.000 0.815 51 N CB 2.753 41.304 38.487 0.107 0.000 1.487 51 N HN -0.270 nan 8.380 nan 0.000 0.475 52 V N 1.976 121.954 119.914 0.106 0.000 2.604 52 V HA 0.452 4.573 4.120 0.002 0.000 0.305 52 V C -0.819 175.335 176.094 0.099 0.000 1.043 52 V CA -0.801 61.561 62.300 0.102 0.000 0.888 52 V CB 1.795 33.676 31.823 0.096 0.000 0.995 52 V HN 0.500 nan 8.190 nan 0.000 0.429 53 L N 4.600 125.886 121.223 0.105 0.000 2.307 53 L HA 0.849 5.190 4.340 0.002 0.000 0.282 53 L C 0.027 176.950 176.870 0.088 0.000 1.051 53 L CA 1.116 56.016 54.840 0.101 0.000 0.804 53 L CB 1.664 43.785 42.059 0.103 0.000 1.197 53 L HN 0.864 nan 8.230 nan 0.000 0.431 54 T N 2.852 117.443 114.554 0.062 0.000 2.645 54 T HA 0.804 5.155 4.350 0.002 0.000 0.300 54 T C -1.401 173.294 174.700 -0.008 0.000 1.210 54 T CA -0.040 62.084 62.100 0.041 0.000 1.034 54 T CB 1.053 69.942 68.868 0.034 0.000 1.537 54 T HN 0.857 nan 8.240 nan 0.000 0.492 55 A N 0.471 123.280 122.820 -0.019 0.000 2.310 55 A HA 0.742 5.063 4.320 0.002 0.000 0.299 55 A C 1.446 178.939 177.584 -0.150 0.000 1.147 55 A CA 0.252 52.248 52.037 -0.068 0.000 0.818 55 A CB 0.426 19.434 19.000 0.012 0.000 1.096 55 A HN 1.182 nan 8.150 nan 0.000 0.495 56 A N 0.321 122.940 122.820 -0.334 0.000 1.972 56 A HA -0.184 4.137 4.320 0.002 0.000 0.219 56 A C 1.834 179.162 177.584 -0.427 0.000 1.169 56 A CA 1.964 53.679 52.037 -0.537 0.000 0.635 56 A CB -1.086 17.231 19.000 -1.139 0.000 0.810 56 A HN 1.066 nan 8.150 nan 0.000 0.446 57 H N -1.019 117.809 119.070 -0.403 0.000 2.422 57 H HA -0.187 4.370 4.556 0.002 0.000 0.298 57 H C 1.761 177.067 175.328 -0.037 0.000 1.098 57 H CA 1.592 57.595 56.048 -0.076 0.000 1.315 57 H CB 0.026 29.827 29.762 0.066 0.000 1.382 57 H HN 0.537 nan 8.280 nan 0.000 0.523 58 c N 0.831 119.365 118.600 -0.109 0.000 2.468 58 c HA 0.085 4.656 4.570 0.002 0.000 0.277 58 c C 1.072 175.094 174.090 -0.114 0.000 1.400 58 c CA 0.369 56.611 56.329 -0.145 0.000 1.770 58 c CB -0.539 41.922 42.510 -0.081 0.000 1.905 58 c HN 0.393 nan 8.230 nan 0.000 0.519 59 V N -0.918 118.940 119.914 -0.093 0.000 2.823 59 V HA 0.523 4.644 4.120 0.002 0.000 0.312 59 V C -0.289 175.782 176.094 -0.038 0.000 1.072 59 V CA -1.050 61.212 62.300 -0.062 0.000 0.937 59 V CB 1.072 32.864 31.823 -0.051 0.000 1.013 59 V HN 0.159 nan 8.190 nan 0.000 0.430 60 N N 2.386 121.090 118.700 0.005 0.000 1.819 60 N HA -0.136 4.605 4.740 0.002 0.000 0.306 60 N C 0.648 176.161 175.510 0.005 0.000 1.336 60 N CA 0.707 53.761 53.050 0.006 0.000 0.875 60 N CB -0.174 38.316 38.487 0.005 0.000 1.195 60 N HN 0.820 nan 8.380 nan 0.000 0.493 61 L N 2.042 123.270 121.223 0.007 0.000 2.465 61 L HA -0.031 4.310 4.340 0.002 0.000 0.224 61 L C 0.975 177.852 176.870 0.012 0.000 1.145 61 L CA 0.296 55.142 54.840 0.008 0.000 0.834 61 L CB -0.358 41.707 42.059 0.010 0.000 0.944 61 L HN 0.498 nan 8.230 nan 0.000 0.451 62 N N 1.862 120.568 118.700 0.011 0.000 2.678 62 N HA -0.010 4.731 4.740 0.002 0.000 0.223 62 N C 0.198 175.714 175.510 0.011 0.000 1.455 62 N CA 0.125 53.182 53.050 0.011 0.000 0.907 62 N CB -0.463 38.029 38.487 0.008 0.000 1.239 62 N HN 0.108 nan 8.380 nan 0.000 0.497 63 L N 0.278 121.511 121.223 0.017 0.000 4.625 63 L HA -0.302 4.039 4.340 0.002 0.000 0.580 63 L C -0.606 176.288 176.870 0.040 0.000 1.001 63 L CA 1.029 55.882 54.840 0.023 0.000 0.521 63 L CB 0.209 42.274 42.059 0.011 0.000 0.337 63 L HN 0.101 nan 8.230 nan 0.000 1.151 64 K N 4.298 124.742 120.400 0.073 0.000 2.318 64 K HA 0.681 5.002 4.320 0.002 0.000 0.249 64 K C -1.055 175.611 176.600 0.111 0.000 0.942 64 K CA -0.722 55.603 56.287 0.064 0.000 0.808 64 K CB 2.055 34.587 32.500 0.053 0.000 1.189 64 K HN 0.342 nan 8.250 nan 0.000 0.428 65 V N 3.647 123.587 119.914 0.043 0.000 2.350 65 V HA 0.212 4.333 4.120 0.002 0.000 0.276 65 V C -0.198 175.910 176.094 0.022 0.000 1.028 65 V CA -0.560 61.804 62.300 0.107 0.000 0.860 65 V CB 0.535 32.443 31.823 0.142 0.000 0.990 65 V HN 0.534 nan 8.190 nan 0.000 0.453 66 H N 4.064 123.200 119.070 0.110 0.000 2.511 66 H HA 0.665 5.222 4.556 0.002 0.000 0.328 66 H C -0.279 175.137 175.328 0.147 0.000 1.044 66 H CA -0.287 55.820 56.048 0.097 0.000 1.212 66 H CB 2.242 32.006 29.762 0.002 0.000 1.428 66 H HN 0.585 nan 8.280 nan 0.000 0.483 73 Y N 0.632 121.123 120.300 0.318 0.000 2.429 73 Y HA 0.471 5.022 4.550 0.002 0.000 0.342 73 Y C 1.245 177.121 175.900 -0.040 0.000 1.004 73 Y CA -0.859 57.360 58.100 0.199 0.000 1.075 73 Y CB 1.373 39.896 38.460 0.105 0.000 1.214 73 Y HN -0.179 nan 8.280 nan 0.000 0.455 74 L N 0.881 122.089 121.223 -0.025 0.000 2.291 74 L HA -0.110 4.231 4.340 0.002 0.000 0.214 74 L C 1.992 178.793 176.870 -0.115 0.000 1.120 74 L CA 1.343 56.019 54.840 -0.273 0.000 0.799 74 L CB -0.263 41.603 42.059 -0.322 0.000 0.925 74 L HN 0.764 nan 8.230 nan 0.000 0.446 75 S N -1.617 114.088 115.700 0.007 0.000 2.515 75 S HA 0.002 4.473 4.470 0.002 0.000 0.231 75 S C 0.641 175.245 174.600 0.006 0.000 0.987 75 S CA 0.140 58.338 58.200 -0.004 0.000 0.936 75 S CB -0.181 63.017 63.200 -0.002 0.000 0.766 75 S HN 0.418 nan 8.310 nan 0.000 0.528 76 E N 0.493 120.721 120.200 0.047 0.000 2.221 76 E HA 0.460 4.811 4.350 0.002 0.000 0.268 76 E C -0.078 176.550 176.600 0.047 0.000 0.933 76 E CA -0.491 55.949 56.400 0.067 0.000 0.809 76 E CB 1.803 31.593 29.700 0.150 0.000 1.190 76 E HN 0.105 nan 8.360 nan 0.000 0.406 77 S N 0.879 116.628 115.700 0.082 0.000 2.439 77 S HA 0.099 4.570 4.470 0.002 0.000 0.224 77 S C 0.962 175.701 174.600 0.231 0.000 1.029 77 S CA 0.494 58.796 58.200 0.170 0.000 0.946 77 S CB -0.031 63.249 63.200 0.133 0.000 0.797 77 S HN 0.863 nan 8.310 nan 0.000 0.504 78 G N 1.994 110.879 108.800 0.142 0.000 2.564 78 G HA2 -0.227 3.734 3.960 0.002 0.000 0.273 78 G HA3 -0.227 3.734 3.960 0.002 0.000 0.273 78 G C -1.095 173.852 174.900 0.078 0.000 1.242 78 G CA 0.007 45.187 45.100 0.133 0.000 0.951 78 G HN 0.372 nan 8.290 nan 0.000 0.564 79 D N 0.514 120.960 120.400 0.077 0.000 2.249 79 D HA 0.574 5.215 4.640 0.002 0.000 0.246 79 D C 0.724 176.932 176.300 -0.154 0.000 1.114 79 D CA -0.094 53.889 54.000 -0.028 0.000 0.854 79 D CB 1.586 42.456 40.800 0.117 0.000 1.132 79 D HN 0.468 nan 8.370 nan 0.000 0.461 84 D N 1.609 122.062 120.400 0.089 0.000 2.225 84 D HA 0.467 5.108 4.640 0.002 0.000 0.249 84 D C -0.735 175.608 176.300 0.072 0.000 1.052 84 D CA -0.398 53.632 54.000 0.049 0.000 0.909 84 D CB 2.576 43.389 40.800 0.022 0.000 1.186 84 D HN 0.153 nan 8.370 nan 0.000 0.431 85 V N 1.838 121.784 119.914 0.053 0.000 2.406 85 V HA 0.035 4.156 4.120 0.002 0.000 0.272 85 V C 1.479 177.603 176.094 0.051 0.000 1.043 85 V CA -0.132 62.201 62.300 0.055 0.000 0.915 85 V CB 1.480 33.327 31.823 0.040 0.000 0.988 85 V HN 0.621 nan 8.190 nan 0.000 0.466 86 E N 3.072 123.313 120.200 0.069 0.000 2.102 86 E HA 0.019 4.370 4.350 0.002 0.000 0.190 86 E C 0.243 176.881 176.600 0.064 0.000 0.971 86 E CA 0.765 57.206 56.400 0.067 0.000 0.821 86 E CB 0.510 30.261 29.700 0.084 0.000 0.777 86 E HN 0.861 nan 8.360 nan 0.000 0.460 87 D N -1.835 118.605 120.400 0.066 0.000 2.694 87 D HA 0.447 5.088 4.640 0.002 0.000 0.260 87 D C -2.025 174.231 176.300 -0.074 0.000 1.250 87 D CA -0.272 53.738 54.000 0.018 0.000 0.763 87 D CB 1.655 42.487 40.800 0.053 0.000 1.311 87 D HN 0.107 nan 8.370 nan 0.000 0.420 88 A N 0.949 123.714 122.820 -0.091 0.000 2.343 88 A HA 0.644 4.965 4.320 0.002 0.000 0.308 88 A C -1.277 176.238 177.584 -0.116 0.000 1.092 88 A CA -0.586 51.374 52.037 -0.127 0.000 0.751 88 A CB 1.478 20.444 19.000 -0.057 0.000 1.203 88 A HN 0.359 nan 8.150 nan 0.000 0.452 89 V N 3.456 123.277 119.914 -0.156 0.000 2.328 89 V HA 0.356 4.477 4.120 0.002 0.000 0.278 89 V C -0.083 176.110 176.094 0.164 0.000 1.021 89 V CA -0.506 61.785 62.300 -0.015 0.000 0.838 89 V CB 1.117 32.888 31.823 -0.087 0.000 0.999 89 V HN 0.630 nan 8.190 nan 0.000 0.447 90 V N 4.326 124.329 119.914 0.150 0.000 2.481 90 V HA 0.262 4.383 4.120 0.002 0.000 0.286 90 V C 0.523 176.718 176.094 0.169 0.000 1.042 90 V CA -0.748 61.612 62.300 0.100 0.000 0.928 90 V CB 1.600 33.433 31.823 0.017 0.000 0.986 90 V HN 0.974 nan 8.190 nan 0.000 0.462 91 N N 3.376 122.018 118.700 -0.096 0.000 2.359 91 N HA -0.044 4.697 4.740 0.002 0.000 0.261 91 N C 1.450 176.963 175.510 0.005 0.000 1.267 91 N CA 0.110 52.988 53.050 -0.287 0.000 0.864 91 N CB 0.535 38.533 38.487 -0.815 0.000 1.063 91 N HN 0.768 nan 8.380 nan 0.000 0.474 92 K N 2.151 122.621 120.400 0.116 0.000 2.280 92 K HA -0.143 4.178 4.320 0.002 0.000 0.202 92 K C 0.078 176.729 176.600 0.084 0.000 1.047 92 K CA 1.134 57.494 56.287 0.121 0.000 0.942 92 K CB 0.033 32.620 32.500 0.144 0.000 0.739 92 K HN 0.501 nan 8.250 nan 0.000 0.457 93 N N 0.388 119.117 118.700 0.049 0.000 2.270 93 N HA -0.046 4.695 4.740 0.002 0.000 0.198 93 N C -0.616 174.931 175.510 0.061 0.000 1.117 93 N CA -0.161 52.915 53.050 0.043 0.000 0.845 93 N CB 0.024 38.531 38.487 0.033 0.000 0.980 93 N HN 0.214 nan 8.380 nan 0.000 0.486 94 Y N 2.596 122.859 120.300 -0.061 0.000 2.632 94 Y HA 0.006 4.557 4.550 0.001 0.000 0.329 94 Y C -0.068 175.829 175.900 -0.004 0.000 1.174 94 Y CA -0.178 57.889 58.100 -0.055 0.000 1.469 94 Y CB 0.268 38.691 38.460 -0.063 0.000 1.242 94 Y HN -0.083 nan 8.280 nan 0.000 0.540 95 D N 5.350 125.462 120.400 -0.479 0.000 2.471 95 D HA 0.074 4.715 4.640 0.002 0.000 0.245 95 D C 0.012 175.929 176.300 -0.639 0.000 1.116 95 D CA -0.335 53.401 54.000 -0.440 0.000 0.853 95 D CB 1.114 41.825 40.800 -0.148 0.000 1.123 95 D HN 0.788 nan 8.370 nan 0.000 0.540 96 D N 2.727 122.716 120.400 -0.686 0.000 2.312 96 D HA -0.136 4.505 4.640 0.002 0.000 0.211 96 D C 1.289 177.517 176.300 -0.120 0.000 0.964 96 D CA 0.504 54.249 54.000 -0.425 0.000 0.877 96 D CB -0.001 40.676 40.800 -0.205 0.000 0.924 96 D HN 0.397 nan 8.370 nan 0.000 0.515 97 F N 0.158 120.006 119.950 -0.170 0.000 2.220 97 F HA 0.212 4.741 4.527 0.002 0.000 0.290 97 F C 1.862 177.687 175.800 0.042 0.000 1.080 97 F CA 0.672 58.642 58.000 -0.051 0.000 1.318 97 F CB 0.022 39.009 39.000 -0.021 0.000 1.063 97 F HN -0.119 nan 8.300 nan 0.000 0.498 98 L N 0.418 121.668 121.223 0.046 0.000 2.558 98 L HA 0.090 4.431 4.340 0.002 0.000 0.225 98 L C 0.370 177.144 176.870 -0.160 0.000 1.128 98 L CA 0.060 54.844 54.840 -0.093 0.000 0.868 98 L CB -0.361 41.665 42.059 -0.056 0.000 1.006 98 L HN 0.106 nan 8.230 nan 0.000 0.454 99 L N 0.691 121.827 121.223 -0.144 0.000 3.601 99 L HA -0.234 4.107 4.340 0.002 0.000 0.469 99 L C -0.078 176.881 176.870 0.149 0.000 1.294 99 L CA 0.405 55.186 54.840 -0.097 0.000 0.829 99 L CB -1.685 40.106 42.059 -0.447 0.000 1.628 99 L HN 0.395 nan 8.230 nan 0.000 0.868 100 R N 0.492 121.051 120.500 0.098 0.000 2.803 100 R HA 0.479 4.820 4.340 0.002 0.000 0.276 100 R C 0.660 177.046 176.300 0.144 0.000 0.978 100 R CA -0.995 55.180 56.100 0.125 0.000 0.939 100 R CB 1.111 31.429 30.300 0.031 0.000 1.179 100 R HN 0.251 nan 8.270 nan 0.000 0.472 101 N N 1.167 119.932 118.700 0.107 0.000 2.727 101 N HA -0.185 4.556 4.740 0.002 0.000 0.249 101 N C -0.774 174.673 175.510 -0.104 0.000 1.048 101 N CA 0.941 53.986 53.050 -0.008 0.000 0.714 101 N CB -0.824 37.700 38.487 0.061 0.000 0.959 101 N HN 0.657 nan 8.380 nan 0.000 0.544 102 D N 1.097 121.480 120.400 -0.029 0.000 2.545 102 D HA 0.330 4.972 4.640 0.002 0.000 0.227 102 D C -0.655 175.452 176.300 -0.322 0.000 1.150 102 D CA 0.012 53.964 54.000 -0.081 0.000 1.046 102 D CB 0.201 41.082 40.800 0.135 0.000 1.098 102 D HN 0.129 nan 8.370 nan 0.000 0.502 103 V N 1.351 120.963 119.914 -0.503 0.000 2.932 103 V HA 0.854 4.975 4.120 0.002 0.000 0.307 103 V C -1.606 174.260 176.094 -0.380 0.000 1.147 103 V CA -0.315 61.696 62.300 -0.481 0.000 0.951 103 V CB 1.673 33.020 31.823 -0.793 0.000 1.031 103 V HN 0.476 nan 8.190 nan 0.000 0.426 104 A N 5.822 128.575 122.820 -0.111 0.000 2.606 104 A HA 0.904 5.225 4.320 0.002 0.000 0.293 104 A C -2.008 175.669 177.584 0.156 0.000 1.082 104 A CA -0.640 51.437 52.037 0.066 0.000 0.685 104 A CB 1.846 20.814 19.000 -0.053 0.000 1.284 104 A HN 0.938 nan 8.150 nan 0.000 0.408 105 L N 0.980 122.297 121.223 0.157 0.000 2.346 105 L HA 0.660 5.001 4.340 0.002 0.000 0.274 105 L C -0.949 175.864 176.870 -0.096 0.000 1.007 105 L CA -1.093 53.773 54.840 0.044 0.000 0.818 105 L CB 2.061 44.122 42.059 0.004 0.000 1.284 105 L HN 0.456 nan 8.230 nan 0.000 0.424 106 V N 2.099 121.994 119.914 -0.033 0.000 2.357 106 V HA 0.330 4.451 4.120 0.002 0.000 0.284 106 V C -0.465 175.665 176.094 0.060 0.000 1.018 106 V CA -0.753 61.524 62.300 -0.038 0.000 0.841 106 V CB 1.135 32.971 31.823 0.022 0.000 0.991 106 V HN 0.520 nan 8.190 nan 0.000 0.437 107 H N 4.898 123.978 119.070 0.017 0.000 2.527 107 H HA 0.543 5.100 4.556 0.001 0.000 0.321 107 H C -0.163 175.171 175.328 0.010 0.000 1.087 107 H CA -0.560 55.492 56.048 0.005 0.000 1.337 107 H CB 1.264 31.024 29.762 -0.003 0.000 1.440 107 H HN 0.460 nan 8.280 nan 0.000 0.490 108 L N 1.766 123.064 121.223 0.124 0.000 2.343 108 L HA 0.163 4.504 4.340 0.002 0.000 0.275 108 L C 1.729 178.635 176.870 0.059 0.000 1.056 108 L CA -0.491 54.395 54.840 0.077 0.000 0.804 108 L CB 1.458 43.535 42.059 0.029 0.000 1.203 108 L HN 0.730 nan 8.230 nan 0.000 0.440 109 T N -1.551 113.042 114.554 0.066 0.000 2.812 109 T HA -0.001 4.350 4.350 0.002 0.000 0.264 109 T C 0.786 175.509 174.700 0.037 0.000 1.042 109 T CA 0.588 62.716 62.100 0.046 0.000 1.140 109 T CB -0.068 68.826 68.868 0.044 0.000 0.870 109 T HN 0.503 nan 8.240 nan 0.000 0.445 110 N N 2.152 120.893 118.700 0.068 0.000 2.319 110 N HA 0.431 5.172 4.740 0.002 0.000 0.305 110 N C -3.012 172.526 175.510 0.047 0.000 1.103 110 N CA -1.824 51.265 53.050 0.066 0.000 0.815 110 N CB 2.078 40.624 38.487 0.099 0.000 1.288 110 N HN 0.233 nan 8.380 nan 0.000 0.493 111 P HA 0.197 nan 4.420 nan 0.000 0.271 111 P C -0.077 177.074 177.300 -0.249 0.000 1.216 111 P CA -0.008 63.004 63.100 -0.146 0.000 0.776 111 P CB 1.002 32.620 31.700 -0.137 0.000 0.881 112 I N 2.907 123.143 120.570 -0.556 0.000 2.588 112 I HA 0.078 4.250 4.170 0.002 0.000 0.283 112 I C 1.204 176.962 176.117 -0.598 0.000 1.119 112 I CA -0.019 60.781 61.300 -0.834 0.000 1.419 112 I CB 0.235 37.751 38.000 -0.806 0.000 1.394 112 I HN 0.128 nan 8.210 nan 0.000 0.562 113 K N 6.595 126.857 120.400 -0.230 0.000 2.268 113 K HA 0.345 4.666 4.320 0.002 0.000 0.276 113 K C -0.936 175.625 176.600 -0.066 0.000 1.080 113 K CA -0.506 55.686 56.287 -0.160 0.000 0.910 113 K CB 0.574 33.093 32.500 0.031 0.000 1.163 113 K HN 0.209 nan 8.250 nan 0.000 0.465 114 F N 2.656 122.623 119.950 0.028 0.000 2.450 114 F HA 0.129 4.657 4.527 0.002 0.000 0.339 114 F C 0.993 176.818 175.800 0.040 0.000 1.146 114 F CA -0.329 57.690 58.000 0.031 0.000 1.267 114 F CB 0.308 39.319 39.000 0.020 0.000 1.178 114 F HN 0.654 nan 8.300 nan 0.000 0.585 115 N N -1.545 117.311 118.700 0.260 0.000 3.449 115 N HA 0.212 4.953 4.740 0.002 0.000 0.312 115 N C -0.336 175.237 175.510 0.105 0.000 1.557 115 N CA -0.670 52.469 53.050 0.148 0.000 0.864 115 N CB 0.289 38.848 38.487 0.120 0.000 1.799 115 N HN 0.142 nan 8.380 nan 0.000 0.554 116 D N -0.424 120.019 120.400 0.071 0.000 2.221 116 D HA -0.001 4.640 4.640 0.002 0.000 0.204 116 D C 1.161 177.485 176.300 0.040 0.000 0.982 116 D CA 1.213 55.239 54.000 0.044 0.000 0.857 116 D CB -0.048 40.772 40.800 0.032 0.000 0.934 116 D HN 0.478 nan 8.370 nan 0.000 0.475 117 L N -0.415 120.846 121.223 0.064 0.000 2.616 117 L HA 0.153 4.494 4.340 0.002 0.000 0.229 117 L C -0.039 176.885 176.870 0.090 0.000 1.110 117 L CA 0.031 54.909 54.840 0.064 0.000 0.884 117 L CB 0.882 42.987 42.059 0.077 0.000 1.115 117 L HN -0.239 nan 8.230 nan 0.000 0.481 118 V N 0.702 120.692 119.914 0.127 0.000 2.447 118 V HA 0.455 4.576 4.120 0.002 0.000 0.292 118 V C -0.628 175.568 176.094 0.170 0.000 1.021 118 V CA -0.570 61.842 62.300 0.185 0.000 0.850 118 V CB 1.576 33.557 31.823 0.264 0.000 1.005 118 V HN 0.086 nan 8.190 nan 0.000 0.426 119 Q N 5.040 124.866 119.800 0.044 0.000 2.456 119 Q HA 0.564 4.905 4.340 0.002 0.000 0.284 119 Q C -2.861 173.027 176.000 -0.187 0.000 1.061 119 Q CA -1.691 53.979 55.803 -0.222 0.000 0.799 119 Q CB 3.742 32.402 28.738 -0.131 0.000 1.445 119 Q HN 0.391 nan 8.270 nan 0.000 0.411 120 P HA 0.429 nan 4.420 nan 0.000 0.278 120 P C -0.794 176.456 177.300 -0.084 0.000 1.266 120 P CA -0.558 62.433 63.100 -0.182 0.000 0.807 120 P CB 1.161 32.696 31.700 -0.274 0.000 1.094 121 I N -0.520 120.007 120.570 -0.072 0.000 2.569 121 I HA 0.389 4.560 4.170 0.002 0.000 0.296 121 I C -0.055 175.985 176.117 -0.128 0.000 1.028 121 I CA -1.549 59.648 61.300 -0.172 0.000 1.082 121 I CB 1.694 39.436 38.000 -0.429 0.000 1.264 121 I HN 0.232 nan 8.210 nan 0.000 0.429 122 K N 6.872 127.197 120.400 -0.125 0.000 2.237 122 K HA 0.432 4.753 4.320 0.002 0.000 0.270 122 K C -1.295 175.260 176.600 -0.074 0.000 1.015 122 K CA -0.404 55.835 56.287 -0.080 0.000 0.949 122 K CB 0.589 33.048 32.500 -0.068 0.000 0.976 122 K HN 0.689 nan 8.250 nan 0.000 0.472 123 L N 2.422 123.624 121.223 -0.036 0.000 2.334 123 L HA 0.178 4.519 4.340 0.002 0.000 0.277 123 L C 0.452 177.314 176.870 -0.012 0.000 1.075 123 L CA -0.635 54.196 54.840 -0.015 0.000 0.804 123 L CB 1.624 43.697 42.059 0.022 0.000 1.174 123 L HN 0.671 nan 8.230 nan 0.000 0.438 124 S N 0.396 116.090 115.700 -0.010 0.000 2.510 124 S HA 0.142 4.613 4.470 0.002 0.000 0.279 124 S C 0.826 175.429 174.600 0.005 0.000 1.284 124 S CA -0.248 57.946 58.200 -0.010 0.000 1.059 124 S CB 0.405 63.597 63.200 -0.014 0.000 0.901 124 S HN 0.772 nan 8.310 nan 0.000 0.491 125 T N 1.339 115.893 114.554 -0.001 0.000 3.040 125 T HA 0.308 4.659 4.350 0.002 0.000 0.266 125 T C 0.111 174.808 174.700 -0.005 0.000 1.005 125 T CA -0.526 61.575 62.100 0.003 0.000 0.906 125 T CB -0.566 68.303 68.868 0.002 0.000 1.082 125 T HN 0.661 nan 8.240 nan 0.000 0.531 126 N N 0.481 119.176 118.700 -0.009 0.000 2.572 126 N HA 0.165 4.906 4.740 0.002 0.000 0.287 126 N C -1.480 174.021 175.510 -0.014 0.000 1.136 126 N CA -0.393 52.649 53.050 -0.012 0.000 0.900 126 N CB 1.574 40.053 38.487 -0.013 0.000 1.484 126 N HN -0.148 nan 8.380 nan 0.000 0.526 127 D N 1.716 122.107 120.400 -0.015 0.000 2.358 127 D HA 0.018 4.660 4.640 0.002 0.000 0.224 127 D C 0.098 176.387 176.300 -0.018 0.000 1.123 127 D CA 0.194 54.183 54.000 -0.017 0.000 0.833 127 D CB 0.288 41.079 40.800 -0.015 0.000 0.946 127 D HN 0.626 nan 8.370 nan 0.000 0.505 128 E N 1.263 121.452 120.200 -0.017 0.000 2.384 128 E HA -0.031 4.320 4.350 0.002 0.000 0.266 128 E C -0.184 176.405 176.600 -0.017 0.000 1.012 128 E CA -0.012 56.378 56.400 -0.017 0.000 0.901 128 E CB 0.427 30.118 29.700 -0.015 0.000 0.967 128 E HN -0.118 nan 8.360 nan 0.000 0.435 129 D N 1.313 121.703 120.400 -0.017 0.000 3.076 129 D HA -0.188 4.453 4.640 0.002 0.000 0.218 129 D C -0.506 175.783 176.300 -0.018 0.000 1.156 129 D CA 0.598 54.589 54.000 -0.016 0.000 0.921 129 D CB -1.017 39.775 40.800 -0.014 0.000 1.113 129 D HN 0.231 nan 8.370 nan 0.000 0.418 133 S N 0.110 115.811 115.700 0.003 0.000 3.146 133 S HA -0.236 4.235 4.470 0.002 0.000 0.285 133 S C -0.069 174.534 174.600 0.006 0.000 1.293 133 S CA 1.657 59.865 58.200 0.013 0.000 1.137 133 S CB -1.322 61.883 63.200 0.007 0.000 1.357 133 S HN 0.622 nan 8.310 nan 0.000 0.678 134 N N 0.987 119.685 118.700 -0.003 0.000 2.459 134 N HA 0.534 5.275 4.740 0.002 0.000 0.288 134 N C -2.922 172.581 175.510 -0.012 0.000 1.186 134 N CA -2.076 50.969 53.050 -0.007 0.000 0.917 134 N CB 1.066 39.546 38.487 -0.012 0.000 1.219 134 N HN -0.015 nan 8.380 nan 0.000 0.525 135 P HA 0.119 nan 4.420 nan 0.000 0.270 135 P C -0.848 176.438 177.300 -0.024 0.000 1.223 135 P CA -0.378 62.714 63.100 -0.013 0.000 0.785 135 P CB 0.411 32.107 31.700 -0.006 0.000 0.923 136 C N -1.904 117.378 119.300 -0.029 0.000 3.311 136 C HA 0.752 5.214 4.460 0.002 0.000 0.325 136 C C -0.859 174.112 174.990 -0.031 0.000 1.352 136 C CA -0.501 58.491 59.018 -0.044 0.000 1.308 136 C CB 1.121 28.807 27.740 -0.091 0.000 1.619 136 C HN 0.476 nan 8.230 nan 0.000 0.469 137 T N 1.925 116.465 114.554 -0.023 0.000 2.829 137 T HA 0.708 5.059 4.350 0.002 0.000 0.280 137 T C -0.963 173.708 174.700 -0.047 0.000 0.999 137 T CA -0.258 61.834 62.100 -0.013 0.000 0.983 137 T CB 1.407 70.311 68.868 0.060 0.000 0.968 137 T HN 0.883 nan 8.240 nan 0.000 0.446 138 L N 3.514 124.692 121.223 -0.075 0.000 2.362 138 L HA 0.841 5.182 4.340 0.002 0.000 0.271 138 L C -0.273 176.482 176.870 -0.192 0.000 1.002 138 L CA -0.086 54.711 54.840 -0.072 0.000 0.818 138 L CB 1.984 44.048 42.059 0.009 0.000 1.298 138 L HN 0.851 nan 8.230 nan 0.000 0.420 139 T N 1.000 115.416 114.554 -0.230 0.000 2.903 139 T HA 1.007 5.358 4.350 0.002 0.000 0.299 139 T C -0.316 174.207 174.700 -0.295 0.000 1.093 139 T CA -0.311 61.550 62.100 -0.399 0.000 1.002 139 T CB 1.779 70.228 68.868 -0.698 0.000 1.127 139 T HN 1.200 nan 8.240 nan 0.000 0.488 140 G N -0.221 108.332 108.800 -0.412 0.000 2.316 140 G HA2 0.382 4.343 3.960 0.002 0.000 0.296 140 G HA3 0.382 4.343 3.960 0.002 0.000 0.296 140 G C -1.318 173.353 174.900 -0.382 0.000 1.399 140 G CA -0.861 44.057 45.100 -0.303 0.000 0.833 140 G HN 0.678 nan 8.290 nan 0.000 0.565 141 W N 1.243 122.452 121.300 -0.152 0.000 3.067 141 W HA 0.388 5.049 4.660 0.002 0.000 0.417 141 W C 1.111 177.540 176.519 -0.149 0.000 1.029 141 W CA -0.183 57.009 57.345 -0.255 0.000 1.992 141 W CB 0.913 30.009 29.460 -0.606 0.000 1.122 141 W HN 0.827 nan 8.180 nan 0.000 0.681 142 G N 1.124 110.000 108.800 0.127 0.000 2.667 142 G HA2 0.154 4.115 3.960 0.002 0.000 0.250 142 G HA3 0.154 4.115 3.960 0.002 0.000 0.250 142 G C 0.290 175.249 174.900 0.098 0.000 1.212 142 G CA -0.269 44.914 45.100 0.139 0.000 0.874 142 G HN -0.064 nan 8.290 nan 0.000 0.561 143 S N -1.082 114.685 115.700 0.112 0.000 2.566 143 S HA 0.164 4.635 4.470 0.002 0.000 0.280 143 S C 1.721 176.353 174.600 0.054 0.000 1.343 143 S CA 0.456 58.709 58.200 0.090 0.000 1.036 143 S CB 1.033 64.302 63.200 0.116 0.000 0.866 143 S HN 0.896 nan 8.310 nan 0.000 0.526 144 T N -0.965 113.614 114.554 0.043 0.000 3.122 144 T HA 0.251 4.602 4.350 0.002 0.000 0.250 144 T C 0.253 174.967 174.700 0.023 0.000 1.067 144 T CA -0.507 61.607 62.100 0.023 0.000 0.966 144 T CB -0.428 68.451 68.868 0.019 0.000 1.002 144 T HN 0.797 nan 8.240 nan 0.000 0.542 145 R N -0.496 120.025 120.500 0.036 0.000 2.664 145 R HA 0.492 4.833 4.340 0.002 0.000 0.260 145 R C -1.757 174.578 176.300 0.057 0.000 1.062 145 R CA -1.167 54.954 56.100 0.035 0.000 0.902 145 R CB 0.316 30.633 30.300 0.027 0.000 1.258 145 R HN 0.072 nan 8.270 nan 0.000 0.465 146 L N 2.377 123.636 121.223 0.059 0.000 2.513 146 L HA 0.326 4.668 4.340 0.002 0.000 0.272 146 L C 1.251 178.165 176.870 0.073 0.000 1.187 146 L CA 2.369 57.265 54.840 0.095 0.000 0.895 146 L CB 0.511 42.617 42.059 0.079 0.000 1.147 146 L HN 1.031 nan 8.230 nan 0.000 0.483 147 G N 2.537 111.383 108.800 0.078 0.000 2.159 147 G HA2 -0.205 3.756 3.960 0.002 0.000 0.256 147 G HA3 -0.205 3.756 3.960 0.002 0.000 0.256 147 G C 0.469 175.388 174.900 0.032 0.000 0.977 147 G CA 0.167 45.287 45.100 0.033 0.000 0.652 147 G HN 1.214 nan 8.290 nan 0.000 0.531 151 T N 1.957 116.549 114.554 0.065 0.000 2.901 151 T HA 0.307 4.658 4.350 0.002 0.000 0.301 151 T C -2.211 172.536 174.700 0.079 0.000 1.012 151 T CA -0.703 61.444 62.100 0.080 0.000 1.135 151 T CB 0.111 69.025 68.868 0.078 0.000 0.936 151 T HN 0.226 nan 8.240 nan 0.000 0.539 152 P HA 0.231 nan 4.420 nan 0.000 0.277 152 P C 0.268 177.678 177.300 0.183 0.000 1.240 152 P CA -0.448 62.721 63.100 0.114 0.000 0.798 152 P CB 0.853 32.607 31.700 0.090 0.000 0.979 153 N N 1.462 120.268 118.700 0.178 0.000 2.216 153 N HA -0.049 4.692 4.740 0.002 0.000 0.183 153 N C 0.449 176.207 175.510 0.413 0.000 1.017 153 N CA 0.561 53.752 53.050 0.233 0.000 0.861 153 N CB -0.313 38.286 38.487 0.185 0.000 0.986 153 N HN 0.549 nan 8.380 nan 0.000 0.428 154 A N 0.437 123.461 122.820 0.340 0.000 2.331 154 A HA 0.410 4.731 4.320 0.002 0.000 0.283 154 A C -0.394 177.176 177.584 -0.023 0.000 1.142 154 A CA -0.578 51.593 52.037 0.222 0.000 0.812 154 A CB 0.181 19.310 19.000 0.214 0.000 1.074 154 A HN 0.397 nan 8.150 nan 0.000 0.497 155 L N 2.110 123.152 121.223 -0.303 0.000 2.525 155 L HA 0.104 4.445 4.340 0.002 0.000 0.278 155 L C 0.140 176.720 176.870 -0.484 0.000 1.218 155 L CA 0.981 55.297 54.840 -0.873 0.000 0.878 155 L CB 0.235 41.722 42.059 -0.953 0.000 1.127 155 L HN 0.690 nan 8.230 nan 0.000 0.492 156 Q N 4.397 123.910 119.800 -0.478 0.000 2.226 156 Q HA 0.451 4.792 4.340 0.002 0.000 0.256 156 Q C -0.820 174.992 176.000 -0.314 0.000 0.962 156 Q CA -0.470 55.165 55.803 -0.280 0.000 0.887 156 Q CB 1.882 30.506 28.738 -0.190 0.000 1.282 156 Q HN 0.787 nan 8.270 nan 0.000 0.449 157 E N 0.869 120.942 120.200 -0.212 0.000 2.343 157 E HA 0.817 5.169 4.350 0.002 0.000 0.270 157 E C -1.114 175.415 176.600 -0.117 0.000 0.895 157 E CA -0.872 55.393 56.400 -0.224 0.000 0.767 157 E CB 2.440 32.049 29.700 -0.152 0.000 1.248 157 E HN 0.496 nan 8.360 nan 0.000 0.440 158 I N 0.673 121.182 120.570 -0.102 0.000 2.787 158 I HA 0.237 4.408 4.170 0.002 0.000 0.294 158 I C -1.787 174.310 176.117 -0.034 0.000 1.365 158 I CA -0.537 60.732 61.300 -0.052 0.000 1.029 158 I CB 2.220 40.192 38.000 -0.048 0.000 1.313 158 I HN 0.834 nan 8.210 nan 0.000 0.431 159 E N 7.162 127.354 120.200 -0.015 0.000 2.174 159 E HA 0.594 4.945 4.350 0.002 0.000 0.282 159 E C -1.585 175.009 176.600 -0.011 0.000 0.992 159 E CA -0.455 55.941 56.400 -0.007 0.000 0.803 159 E CB 1.238 30.940 29.700 0.003 0.000 1.090 159 E HN 0.541 nan 8.360 nan 0.000 0.396 160 L N 3.373 124.587 121.223 -0.015 0.000 2.293 160 L HA 0.604 4.945 4.340 0.002 0.000 0.264 160 L C -0.389 176.472 176.870 -0.015 0.000 1.029 160 L CA -1.373 53.459 54.840 -0.013 0.000 0.897 160 L CB 1.156 43.210 42.059 -0.008 0.000 1.497 160 L HN 0.526 nan 8.230 nan 0.000 0.495 161 I N 0.630 121.195 120.570 -0.009 0.000 2.582 161 I HA 0.276 4.447 4.170 0.002 0.000 0.292 161 I C -0.378 175.745 176.117 0.009 0.000 1.066 161 I CA -0.619 60.681 61.300 0.000 0.000 1.053 161 I CB 2.142 40.151 38.000 0.016 0.000 1.241 161 I HN 0.090 nan 8.210 nan 0.000 0.421 162 V N 5.395 125.309 119.914 0.001 0.000 2.479 162 V HA 0.022 4.143 4.120 0.002 0.000 0.281 162 V C 0.165 176.307 176.094 0.080 0.000 1.031 162 V CA -0.195 62.111 62.300 0.009 0.000 1.038 162 V CB 0.192 31.999 31.823 -0.026 0.000 0.981 162 V HN 0.584 nan 8.190 nan 0.000 0.478 163 H N 7.898 126.959 119.070 -0.015 0.000 2.742 163 H HA 0.307 4.864 4.556 0.002 0.000 0.302 163 H C -2.415 172.912 175.328 -0.002 0.000 1.069 163 H CA -2.071 53.975 56.048 -0.004 0.000 1.446 163 H CB 0.986 30.751 29.762 0.005 0.000 1.462 163 H HN 0.434 nan 8.280 nan 0.000 0.499 164 P HA -0.110 nan 4.420 nan 0.000 0.261 164 P C 0.529 177.697 177.300 -0.220 0.000 1.173 164 P CA 0.355 63.333 63.100 -0.204 0.000 0.760 164 P CB 0.632 32.210 31.700 -0.202 0.000 0.783 165 Q N 4.840 124.580 119.800 -0.100 0.000 2.077 165 Q HA -0.252 4.089 4.340 0.002 0.000 0.206 165 Q C 1.886 177.846 176.000 -0.067 0.000 0.989 165 Q CA 1.985 57.755 55.803 -0.055 0.000 0.853 165 Q CB -0.443 28.283 28.738 -0.020 0.000 0.907 165 Q HN 0.319 nan 8.270 nan 0.000 0.418 166 K N -0.591 119.763 120.400 -0.077 0.000 2.063 166 K HA -0.228 4.094 4.320 0.002 0.000 0.208 166 K C 2.112 178.666 176.600 -0.077 0.000 1.048 166 K CA 1.790 58.041 56.287 -0.061 0.000 0.928 166 K CB -0.011 32.456 32.500 -0.055 0.000 0.713 166 K HN 0.351 nan 8.250 nan 0.000 0.442 167 Q N -0.555 119.150 119.800 -0.158 0.000 2.096 167 Q HA -0.136 4.205 4.340 0.002 0.000 0.197 167 Q C 2.369 178.317 176.000 -0.087 0.000 0.964 167 Q CA 1.239 56.940 55.803 -0.172 0.000 0.838 167 Q CB -0.106 28.404 28.738 -0.380 0.000 0.906 167 Q HN 0.426 nan 8.270 nan 0.000 0.444 168 c N 1.427 119.953 118.600 -0.123 0.000 2.422 168 c HA -0.130 4.441 4.570 0.002 0.000 0.279 168 c C 2.193 176.325 174.090 0.069 0.000 1.305 168 c CA 0.910 57.292 56.329 0.087 0.000 1.757 168 c CB -0.639 41.934 42.510 0.105 0.000 1.962 168 c HN 0.490 nan 8.230 nan 0.000 0.499 169 E N 0.126 120.344 120.200 0.030 0.000 2.153 169 E HA -0.194 4.157 4.350 0.002 0.000 0.194 169 E C 1.994 178.620 176.600 0.043 0.000 0.988 169 E CA 0.866 57.288 56.400 0.035 0.000 0.811 169 E CB -0.222 29.488 29.700 0.016 0.000 0.746 169 E HN 0.735 nan 8.360 nan 0.000 0.466 170 R N 1.415 121.940 120.500 0.042 0.000 2.423 170 R HA 0.049 4.390 4.340 0.002 0.000 0.248 170 R C 0.285 176.631 176.300 0.077 0.000 1.019 170 R CA -0.196 55.935 56.100 0.051 0.000 1.119 170 R CB 0.030 30.352 30.300 0.037 0.000 1.176 170 R HN -0.042 nan 8.270 nan 0.000 0.526 171 Q N 0.563 120.442 119.800 0.130 0.000 2.660 171 Q HA -0.245 4.096 4.340 0.002 0.000 0.328 171 Q C -0.306 175.836 176.000 0.235 0.000 1.401 171 Q CA 1.233 57.144 55.803 0.178 0.000 1.064 171 Q CB 0.130 28.964 28.738 0.161 0.000 1.331 171 Q HN 0.445 nan 8.270 nan 0.000 0.494 175 V N 3.471 123.394 119.914 0.015 0.000 2.530 175 V HA 0.399 4.520 4.120 0.002 0.000 0.282 175 V C 0.976 177.186 176.094 0.193 0.000 1.048 175 V CA -0.076 62.333 62.300 0.182 0.000 0.997 175 V CB 1.046 32.934 31.823 0.108 0.000 0.987 175 V HN 0.323 nan 8.190 nan 0.000 0.477 179 S N -0.642 114.995 115.700 -0.105 0.000 2.710 179 S HA 0.153 4.624 4.470 0.002 0.000 0.224 179 S C 0.233 174.821 174.600 -0.020 0.000 0.948 179 S CA -0.255 57.891 58.200 -0.090 0.000 0.949 179 S CB -0.494 62.630 63.200 -0.127 0.000 0.778 179 S HN 0.276 nan 8.310 nan 0.000 0.498 180 H N 0.553 119.692 119.070 0.115 0.000 2.670 180 H HA 0.680 5.237 4.556 0.002 0.000 0.361 180 H C -0.767 174.612 175.328 0.085 0.000 1.169 180 H CA -1.073 55.046 56.048 0.118 0.000 1.198 180 H CB 1.736 31.556 29.762 0.098 0.000 1.700 180 H HN 0.283 nan 8.280 nan 0.000 0.542 181 I N 0.853 121.570 120.570 0.246 0.000 2.769 181 I HA 0.373 4.544 4.170 0.002 0.000 0.298 181 I C -0.983 175.235 176.117 0.169 0.000 1.128 181 I CA -0.342 61.039 61.300 0.135 0.000 1.031 181 I CB 1.243 39.274 38.000 0.053 0.000 1.235 181 I HN 0.523 nan 8.210 nan 0.000 0.423 182 c N 2.888 121.562 118.600 0.122 0.000 2.848 182 c HA 0.914 5.485 4.570 0.002 0.000 0.317 182 c C -0.043 174.136 174.090 0.147 0.000 1.260 182 c CA -0.448 55.989 56.329 0.180 0.000 1.656 182 c CB 1.600 44.204 42.510 0.155 0.000 2.174 182 c HN 0.804 nan 8.230 nan 0.000 0.479 183 T N -0.386 114.286 114.554 0.198 0.000 2.896 183 T HA 0.834 5.186 4.350 0.002 0.000 0.297 183 T C -1.287 173.428 174.700 0.024 0.000 1.108 183 T CA -0.617 61.549 62.100 0.109 0.000 1.004 183 T CB 1.706 70.638 68.868 0.108 0.000 1.159 183 T HN 0.942 nan 8.240 nan 0.000 0.499 184 L N 1.434 122.635 121.223 -0.037 0.000 2.735 184 L HA 0.573 4.914 4.340 0.002 0.000 0.258 184 L C 0.337 177.155 176.870 -0.087 0.000 0.920 184 L CA 0.368 55.124 54.840 -0.140 0.000 0.958 184 L CB 1.560 43.360 42.059 -0.431 0.000 1.499 184 L HN 1.159 nan 8.230 nan 0.000 0.441 185 T N 0.440 114.953 114.554 -0.068 0.000 3.463 185 T HA 0.545 4.896 4.350 0.002 0.000 0.203 185 T C 0.075 174.747 174.700 -0.046 0.000 0.955 185 T CA 0.499 62.575 62.100 -0.040 0.000 1.230 185 T CB 0.244 69.097 68.868 -0.024 0.000 1.392 185 T HN 0.728 nan 8.240 nan 0.000 0.361 186 K N 0.012 120.388 120.400 -0.041 0.000 2.571 186 K HA 0.472 4.793 4.320 0.002 0.000 0.289 186 K C -1.008 175.572 176.600 -0.033 0.000 1.028 186 K CA -1.113 55.152 56.287 -0.036 0.000 0.895 186 K CB 1.534 34.020 32.500 -0.022 0.000 1.534 186 K HN 0.170 nan 8.250 nan 0.000 0.421 187 R N 1.915 122.399 120.500 -0.028 0.000 2.842 187 R HA -0.028 4.313 4.340 0.002 0.000 0.260 187 R C -1.124 175.165 176.300 -0.019 0.000 1.495 187 R CA 0.964 57.050 56.100 -0.024 0.000 1.024 187 R CB -1.008 29.281 30.300 -0.018 0.000 1.147 187 R HN 0.747 nan 8.270 nan 0.000 0.553 188 E N -0.014 120.174 120.200 -0.021 0.000 7.552 188 E HA -0.123 4.229 4.350 0.002 0.000 0.415 188 E C -0.529 176.055 176.600 -0.026 0.000 0.495 188 E CA 0.629 57.016 56.400 -0.021 0.000 0.933 188 E CB -0.619 29.069 29.700 -0.019 0.000 0.951 188 E HN 0.936 nan 8.360 nan 0.000 0.262 189 G N 0.348 109.133 108.800 -0.025 0.000 2.337 189 G HA2 0.579 4.540 3.960 0.002 0.000 0.298 189 G HA3 0.579 4.540 3.960 0.002 0.000 0.298 189 G C -1.088 173.789 174.900 -0.038 0.000 1.335 189 G CA -0.224 44.858 45.100 -0.030 0.000 0.875 189 G HN 0.843 nan 8.290 nan 0.000 0.579 190 A N -1.353 121.433 122.820 -0.058 0.000 2.313 190 A HA 0.798 5.119 4.320 0.002 0.000 0.261 190 A C 0.383 177.909 177.584 -0.096 0.000 1.090 190 A CA 0.455 52.447 52.037 -0.075 0.000 0.807 190 A CB 0.781 19.702 19.000 -0.131 0.000 1.055 190 A HN 2.117 nan 8.150 nan 0.000 0.492 191 c N -0.741 117.809 118.600 -0.084 0.000 3.332 191 c HA 0.508 5.079 4.570 0.002 0.000 0.329 191 c C -0.525 173.514 174.090 -0.084 0.000 1.434 191 c CA -0.874 55.386 56.329 -0.116 0.000 1.314 191 c CB 0.762 43.257 42.510 -0.025 0.000 1.664 191 c HN 0.945 nan 8.230 nan 0.000 0.457 192 H N 0.898 119.999 119.070 0.050 0.000 3.167 192 H HA 0.234 4.791 4.556 0.002 0.000 0.306 192 H C 1.281 176.671 175.328 0.104 0.000 0.965 192 H CA 2.099 58.190 56.048 0.072 0.000 1.408 192 H CB 0.045 29.844 29.762 0.062 0.000 1.406 192 H HN 1.275 nan 8.280 nan 0.000 0.576 193 G N 3.689 112.629 108.800 0.234 0.000 2.238 193 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 193 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 193 G C 0.874 175.964 174.900 0.317 0.000 0.996 193 G CA 0.234 45.509 45.100 0.291 0.000 0.632 193 G HN 0.554 nan 8.290 nan 0.000 0.503 194 D N 0.977 121.485 120.400 0.180 0.000 2.333 194 D HA 0.187 4.828 4.640 0.002 0.000 0.208 194 D C 1.371 177.739 176.300 0.112 0.000 0.984 194 D CA 0.680 54.763 54.000 0.138 0.000 0.873 194 D CB 0.129 40.958 40.800 0.048 0.000 0.935 194 D HN 0.343 nan 8.370 nan 0.000 0.521 195 S N -0.540 115.218 115.700 0.095 0.000 2.558 195 S HA 0.263 4.734 4.470 0.002 0.000 0.291 195 S C 1.546 176.201 174.600 0.092 0.000 1.306 195 S CA 0.907 59.157 58.200 0.083 0.000 1.056 195 S CB 0.888 64.164 63.200 0.127 0.000 0.836 195 S HN 0.483 nan 8.310 nan 0.000 0.504 196 G N 2.139 110.988 108.800 0.082 0.000 2.253 196 G HA2 -0.202 3.759 3.960 0.002 0.000 0.251 196 G HA3 -0.202 3.759 3.960 0.002 0.000 0.251 196 G C 0.452 175.420 174.900 0.112 0.000 0.998 196 G CA 0.018 45.166 45.100 0.081 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.901 109.780 108.800 0.131 0.000 2.606 197 G HA2 0.549 4.510 3.960 0.002 0.000 0.252 197 G HA3 0.549 4.510 3.960 0.002 0.000 0.252 197 G C -2.019 172.971 174.900 0.150 0.000 1.206 197 G CA -0.142 45.047 45.100 0.147 0.000 0.861 197 G HN 0.375 nan 8.290 nan 0.000 0.561 198 P HA 0.281 nan 4.420 nan 0.000 0.292 198 P C -1.003 176.347 177.300 0.083 0.000 1.287 198 P CA -0.586 62.588 63.100 0.124 0.000 0.800 198 P CB 1.914 33.713 31.700 0.165 0.000 0.945 199 L N 6.112 127.349 121.223 0.024 0.000 2.272 199 L HA 0.480 4.821 4.340 0.002 0.000 0.289 199 L C -0.439 176.373 176.870 -0.096 0.000 1.032 199 L CA -0.632 54.155 54.840 -0.088 0.000 0.810 199 L CB 1.278 43.124 42.059 -0.354 0.000 1.205 199 L HN 0.277 nan 8.230 nan 0.000 0.422 200 V N 2.350 122.222 119.914 -0.069 0.000 2.914 200 V HA 1.073 5.194 4.120 0.002 0.000 0.314 200 V C -0.570 175.494 176.094 -0.050 0.000 1.084 200 V CA -0.241 62.018 62.300 -0.068 0.000 0.963 200 V CB 1.425 33.214 31.823 -0.056 0.000 1.025 200 V HN 1.162 nan 8.190 nan 0.000 0.432 201 A N 2.263 125.051 122.820 -0.052 0.000 2.513 201 A HA 0.787 5.108 4.320 0.002 0.000 0.296 201 A C -0.365 177.199 177.584 -0.033 0.000 1.052 201 A CA -0.159 51.856 52.037 -0.037 0.000 0.714 201 A CB 0.589 19.560 19.000 -0.048 0.000 1.279 201 A HN 1.583 nan 8.150 nan 0.000 0.397 208 A N 0.118 122.883 122.820 -0.091 0.000 2.414 208 A HA 0.813 5.134 4.320 0.002 0.000 0.306 208 A C -0.407 177.105 177.584 -0.121 0.000 1.054 208 A CA -0.574 51.399 52.037 -0.106 0.000 0.724 208 A CB 1.579 20.540 19.000 -0.065 0.000 1.267 208 A HN 0.221 nan 8.150 nan 0.000 0.418 209 Q N 1.529 121.247 119.800 -0.136 0.000 2.293 209 Q HA 0.417 4.758 4.340 0.002 0.000 0.263 209 Q C 0.372 176.337 176.000 -0.058 0.000 1.002 209 Q CA -0.072 55.663 55.803 -0.114 0.000 0.910 209 Q CB 0.317 28.990 28.738 -0.109 0.000 1.185 209 Q HN 0.769 nan 8.270 nan 0.000 0.401 210 I N 0.475 121.006 120.570 -0.065 0.000 4.035 210 I HA 0.515 4.686 4.170 0.002 0.000 0.321 210 I C 0.580 176.677 176.117 -0.034 0.000 1.289 210 I CA -0.195 61.076 61.300 -0.049 0.000 1.236 210 I CB 0.856 38.810 38.000 -0.077 0.000 1.076 210 I HN 0.476 nan 8.210 nan 0.000 0.418 211 G N 1.585 110.358 108.800 -0.045 0.000 2.692 211 G HA2 0.702 4.663 3.960 0.002 0.000 0.291 211 G HA3 0.702 4.663 3.960 0.002 0.000 0.291 211 G C -1.558 173.417 174.900 0.124 0.000 1.423 211 G CA -0.627 44.488 45.100 0.025 0.000 0.843 211 G HN 0.095 nan 8.290 nan 0.000 0.486 212 I N 1.035 121.735 120.570 0.217 0.000 2.418 212 I HA 0.260 4.431 4.170 0.002 0.000 0.287 212 I C 0.152 176.415 176.117 0.242 0.000 1.008 212 I CA -1.058 60.356 61.300 0.191 0.000 1.104 212 I CB 2.140 40.195 38.000 0.092 0.000 1.264 212 I HN 0.136 nan 8.210 nan 0.000 0.438 213 V N 5.919 125.956 119.914 0.205 0.000 2.557 213 V HA -0.035 4.086 4.120 0.002 0.000 0.301 213 V C 0.811 176.865 176.094 -0.066 0.000 1.026 213 V CA 0.852 63.114 62.300 -0.063 0.000 1.137 213 V CB 0.609 32.404 31.823 -0.046 0.000 0.917 213 V HN 0.984 nan 8.190 nan 0.000 0.484 214 S N 3.696 119.292 115.700 -0.173 0.000 3.249 214 S HA 0.499 4.970 4.470 0.002 0.000 0.237 214 S C -0.097 174.553 174.600 0.083 0.000 1.007 214 S CA 0.148 58.358 58.200 0.015 0.000 0.811 214 S CB 0.612 63.886 63.200 0.125 0.000 0.832 214 S HN 0.753 nan 8.310 nan 0.000 0.573 215 F N -0.550 119.291 119.950 -0.182 0.000 2.831 215 F HA 0.873 5.401 4.527 0.002 0.000 0.318 215 F C -0.212 175.471 175.800 -0.195 0.000 1.174 215 F CA -0.435 57.466 58.000 -0.165 0.000 0.918 215 F CB 0.898 39.822 39.000 -0.126 0.000 1.364 215 F HN 0.387 nan 8.300 nan 0.000 0.475 216 G N 0.186 109.046 108.800 0.101 0.000 2.450 216 G HA2 0.515 4.476 3.960 0.002 0.000 0.273 216 G HA3 0.515 4.476 3.960 0.002 0.000 0.273 216 G C -1.845 173.095 174.900 0.066 0.000 1.221 216 G CA -0.349 44.727 45.100 -0.039 0.000 0.900 216 G HN 0.832 nan 8.290 nan 0.000 0.483 220 c N 0.716 119.263 118.600 -0.088 0.000 2.624 220 c HA 0.235 4.806 4.570 0.002 0.000 0.284 220 c C 1.335 175.405 174.090 -0.035 0.000 0.867 220 c CA -0.426 55.868 56.329 -0.057 0.000 2.787 220 c CB -2.230 40.264 42.510 -0.026 0.000 1.614 220 c HN 1.457 nan 8.230 nan 0.000 0.398 221 A N 1.705 124.498 122.820 -0.045 0.000 2.364 221 A HA -0.197 4.124 4.320 0.002 0.000 0.288 221 A C 0.677 178.243 177.584 -0.028 0.000 1.433 221 A CA 1.528 53.543 52.037 -0.037 0.000 0.757 221 A CB -1.052 17.932 19.000 -0.028 0.000 1.098 221 A HN 1.553 nan 8.150 nan 0.000 0.380 222 L N -0.839 120.365 121.223 -0.030 0.000 2.700 222 L HA 0.438 4.779 4.340 0.002 0.000 0.234 222 L C 1.740 178.594 176.870 -0.027 0.000 1.156 222 L CA 0.562 55.388 54.840 -0.023 0.000 0.946 222 L CB 0.004 42.053 42.059 -0.017 0.000 1.216 222 L HN 1.387 nan 8.230 nan 0.000 0.493 223 G N -0.473 108.304 108.800 -0.038 0.000 2.159 223 G HA2 -0.179 3.782 3.960 0.002 0.000 0.227 223 G HA3 -0.179 3.782 3.960 0.002 0.000 0.227 223 G C 0.015 174.878 174.900 -0.061 0.000 0.986 223 G CA -0.379 44.693 45.100 -0.046 0.000 0.651 223 G HN 0.270 nan 8.290 nan 0.000 0.523 224 E N 1.016 121.180 120.200 -0.060 0.000 2.207 224 E HA 0.492 4.843 4.350 0.002 0.000 0.270 224 E C -2.301 174.242 176.600 -0.095 0.000 0.927 224 E CA -1.911 54.451 56.400 -0.063 0.000 0.799 224 E CB 1.916 31.599 29.700 -0.027 0.000 1.172 224 E HN 0.213 nan 8.360 nan 0.000 0.404 225 P HA 0.073 nan 4.420 nan 0.000 0.269 225 P C -0.512 176.714 177.300 -0.123 0.000 1.209 225 P CA -0.032 62.991 63.100 -0.129 0.000 0.776 225 P CB 0.815 32.459 31.700 -0.093 0.000 0.876 226 D N 1.014 121.343 120.400 -0.118 0.000 2.210 226 D HA 0.301 4.942 4.640 0.002 0.000 0.249 226 D C -0.190 175.911 176.300 -0.332 0.000 1.062 226 D CA -0.216 53.629 54.000 -0.258 0.000 0.891 226 D CB 1.601 42.256 40.800 -0.242 0.000 1.186 226 D HN 0.025 nan 8.370 nan 0.000 0.432 227 V N 2.774 122.268 119.914 -0.700 0.000 2.513 227 V HA 0.383 4.504 4.120 0.002 0.000 0.299 227 V C -0.803 174.895 176.094 -0.660 0.000 1.035 227 V CA -0.667 61.205 62.300 -0.714 0.000 0.889 227 V CB 0.916 31.856 31.823 -1.471 0.000 0.988 227 V HN 0.383 nan 8.190 nan 0.000 0.440 228 Y N 0.457 120.637 120.300 -0.199 0.000 2.570 228 Y HA 0.539 5.090 4.550 0.002 0.000 0.345 228 Y C 0.652 176.620 175.900 0.114 0.000 1.014 228 Y CA -1.148 56.928 58.100 -0.040 0.000 1.063 228 Y CB 1.559 40.009 38.460 -0.017 0.000 1.272 228 Y HN 0.481 nan 8.280 nan 0.000 0.477 229 T N 2.610 117.337 114.554 0.288 0.000 2.814 229 T HA 0.186 4.537 4.350 0.002 0.000 0.297 229 T C 0.109 174.955 174.700 0.244 0.000 0.956 229 T CA -0.554 61.695 62.100 0.248 0.000 1.123 229 T CB 0.061 68.957 68.868 0.046 0.000 0.902 229 T HN 0.407 nan 8.240 nan 0.000 0.528 230 R N 3.862 124.528 120.500 0.276 0.000 2.288 230 R HA 0.183 4.524 4.340 0.002 0.000 0.330 230 R C 1.022 177.480 176.300 0.264 0.000 1.069 230 R CA -0.282 55.942 56.100 0.206 0.000 0.941 230 R CB 0.074 30.460 30.300 0.144 0.000 0.998 230 R HN 0.508 nan 8.270 nan 0.000 0.452 231 V N 3.341 123.365 119.914 0.183 0.000 2.287 231 V HA -0.320 3.801 4.120 0.002 0.000 0.248 231 V C 2.315 178.521 176.094 0.187 0.000 1.053 231 V CA 2.388 64.806 62.300 0.197 0.000 1.027 231 V CB -0.536 31.351 31.823 0.106 0.000 0.646 231 V HN 0.968 nan 8.190 nan 0.000 0.447 232 S N -0.185 115.574 115.700 0.099 0.000 2.402 232 S HA -0.221 4.250 4.470 0.002 0.000 0.233 232 S C 1.912 176.518 174.600 0.010 0.000 1.030 232 S CA 1.808 60.037 58.200 0.050 0.000 1.003 232 S CB -0.611 62.598 63.200 0.015 0.000 0.813 232 S HN 0.536 nan 8.310 nan 0.000 0.477 233 S N 0.644 116.325 115.700 -0.032 0.000 2.481 233 S HA 0.221 4.692 4.470 0.002 0.000 0.231 233 S C 0.527 174.813 174.600 -0.522 0.000 0.996 233 S CA 0.670 58.691 58.200 -0.297 0.000 0.942 233 S CB -0.349 62.580 63.200 -0.452 0.000 0.768 233 S HN 0.681 nan 8.310 nan 0.000 0.520 234 F N -0.522 119.466 119.950 0.063 0.000 2.683 234 F HA 0.320 4.848 4.527 0.002 0.000 0.306 234 F C 1.516 177.434 175.800 0.196 0.000 1.102 234 F CA -0.360 57.722 58.000 0.136 0.000 1.244 234 F CB -0.166 38.904 39.000 0.117 0.000 1.029 234 F HN -0.097 nan 8.300 nan 0.000 0.545 235 V N -0.499 119.549 119.914 0.223 0.000 2.324 235 V HA -0.337 3.784 4.120 0.002 0.000 0.250 235 V C 2.574 178.763 176.094 0.158 0.000 1.060 235 V CA 2.444 64.845 62.300 0.169 0.000 1.042 235 V CB -0.736 31.141 31.823 0.090 0.000 0.650 235 V HN 0.516 nan 8.190 nan 0.000 0.450 236 S N -1.419 114.365 115.700 0.140 0.000 2.356 236 S HA -0.288 4.183 4.470 0.002 0.000 0.223 236 S C 1.686 176.383 174.600 0.161 0.000 1.032 236 S CA 2.045 60.315 58.200 0.116 0.000 1.005 236 S CB -0.528 62.725 63.200 0.089 0.000 0.867 236 S HN 0.729 nan 8.310 nan 0.000 0.449 237 W N 1.757 123.115 121.300 0.096 0.000 2.358 237 W HA -0.025 4.636 4.660 0.001 0.000 0.303 237 W C 1.786 178.373 176.519 0.114 0.000 1.208 237 W CA 1.480 58.901 57.345 0.126 0.000 1.274 237 W CB -0.409 29.184 29.460 0.222 0.000 1.138 237 W HN 0.311 nan 8.180 nan 0.000 0.515 238 I N 0.966 121.684 120.570 0.247 0.000 2.142 238 I HA -0.385 3.786 4.170 0.002 0.000 0.240 238 I C 2.183 178.237 176.117 -0.106 0.000 1.078 238 I CA 1.584 62.906 61.300 0.036 0.000 1.343 238 I CB -0.834 37.291 38.000 0.208 0.000 1.046 238 I HN 0.027 nan 8.210 nan 0.000 0.405 239 N N 1.162 119.846 118.700 -0.028 0.000 2.223 239 N HA -0.138 4.603 4.740 0.002 0.000 0.185 239 N C 1.799 177.251 175.510 -0.097 0.000 1.016 239 N CA 1.591 54.614 53.050 -0.044 0.000 0.863 239 N CB -0.291 38.191 38.487 -0.008 0.000 0.983 239 N HN 0.368 nan 8.380 nan 0.000 0.429 240 A N 0.456 123.189 122.820 -0.144 0.000 2.066 240 A HA 0.008 4.329 4.320 0.002 0.000 0.218 240 A C 1.375 178.817 177.584 -0.237 0.000 1.157 240 A CA 1.021 52.959 52.037 -0.165 0.000 0.670 240 A CB -0.210 18.703 19.000 -0.145 0.000 0.804 240 A HN 0.289 nan 8.150 nan 0.000 0.453 241 N N -1.052 117.424 118.700 -0.374 0.000 2.204 241 N HA 0.270 5.011 4.740 0.002 0.000 0.219 241 N C -0.568 174.871 175.510 -0.118 0.000 1.151 241 N CA -0.332 52.517 53.050 -0.336 0.000 0.867 241 N CB 0.418 38.477 38.487 -0.714 0.000 1.043 241 N HN 0.229 nan 8.380 nan 0.000 0.516 242 L N 1.798 122.951 121.223 -0.117 0.000 2.461 242 L HA 0.052 4.393 4.340 0.002 0.000 0.272 242 L C 0.765 177.510 176.870 -0.208 0.000 1.197 242 L CA -0.144 54.650 54.840 -0.076 0.000 0.836 242 L CB 0.298 42.315 42.059 -0.070 0.000 1.105 242 L HN 0.193 nan 8.230 nan 0.000 0.477 243 K N 2.782 122.930 120.400 -0.420 0.000 2.469 243 K HA -0.016 4.305 4.320 0.002 0.000 0.274 243 K C -0.165 176.279 176.600 -0.260 0.000 0.983 243 K CA -0.052 55.889 56.287 -0.577 0.000 0.974 243 K CB 0.330 32.494 32.500 -0.560 0.000 0.913 243 K HN 0.329 nan 8.250 nan 0.000 0.493 244 K N 0.000 120.277 120.400 -0.205 0.000 2.780 244 K HA 0.000 4.321 4.320 0.002 0.000 0.191 244 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 244 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543