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 2p2d_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKKSIYVAYT GGTIGMQRSE QGYIPVSGHL QRQLALMPEF HRPEMPDFTI DATA SEQUENCE HEYTPLMDSS DMTPEDWQHI AEDIKAHYDD YDGFVILHGT DTMAYTASAL DATA SEQUENCE SFMLENLGKP VIVTGSQIPL AELRSDGQIN LLNALYVAAN YPINEVTLFF DATA SEQUENCE NNRLYRGNRT TKAHADGFDA FASPNLPPLL EAGIHIRRLN TPPAPHGEGE DATA SEQUENCE LIVHPITPQP IGVVTIYPGI SADVVRNFLR QPVKALILRS YGVGNAPQNK DATA SEQUENCE AFLQELQEAS DRGIVVVNLT QCMSGKVNMX XXXXXNALAH AGVIGGADMT DATA SEQUENCE VEATLTKLHY LLSQELDTET IRKAMSQNLR GELTPD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 2 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 2 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 3 K N 1.141 121.533 120.400 -0.014 0.000 2.180 3 K HA 0.317 4.630 4.320 -0.012 0.000 0.251 3 K C -0.306 176.283 176.600 -0.018 0.000 1.014 3 K CA -0.554 55.727 56.287 -0.010 0.000 0.913 3 K CB 0.639 33.145 32.500 0.010 0.000 1.008 3 K HN 0.332 nan 8.250 nan 0.000 0.490 4 K N 0.544 120.931 120.400 -0.023 0.000 2.219 4 K HA 0.088 4.401 4.320 -0.012 0.000 0.258 4 K C -0.147 176.456 176.600 0.006 0.000 1.008 4 K CA -0.014 56.255 56.287 -0.030 0.000 0.928 4 K CB 1.167 33.635 32.500 -0.054 0.000 0.983 4 K HN 0.345 nan 8.250 nan 0.000 0.484 5 S N 2.258 117.968 115.700 0.016 0.000 2.519 5 S HA 0.456 4.919 4.470 -0.012 0.000 0.309 5 S C -0.869 173.831 174.600 0.166 0.000 1.100 5 S CA -0.880 57.383 58.200 0.105 0.000 1.059 5 S CB 0.461 63.706 63.200 0.076 0.000 1.008 5 S HN 0.336 nan 8.310 nan 0.000 0.478 6 I N 4.656 125.331 120.570 0.175 0.000 2.404 6 I HA 0.319 4.482 4.170 -0.012 0.000 0.293 6 I C -0.659 175.437 176.117 -0.035 0.000 0.992 6 I CA -0.781 60.539 61.300 0.033 0.000 1.149 6 I CB 1.345 39.349 38.000 0.006 0.000 1.315 6 I HN 0.743 nan 8.210 nan 0.000 0.446 7 Y N 6.187 126.186 120.300 -0.500 0.000 2.350 7 Y HA 0.449 4.992 4.550 -0.012 0.000 0.340 7 Y C -0.452 175.334 175.900 -0.189 0.000 1.006 7 Y CA -0.405 57.310 58.100 -0.641 0.000 1.166 7 Y CB 1.176 39.089 38.460 -0.911 0.000 1.168 7 Y HN 0.263 nan 8.280 nan 0.000 0.502 8 V N 6.584 126.193 119.914 -0.508 0.000 2.334 8 V HA 0.615 4.727 4.120 -0.012 0.000 0.281 8 V C -0.197 175.652 176.094 -0.409 0.000 1.016 8 V CA -0.812 61.296 62.300 -0.321 0.000 0.832 8 V CB 0.906 32.599 31.823 -0.216 0.000 0.999 8 V HN 0.935 nan 8.190 nan 0.000 0.439 9 A N 4.966 127.661 122.820 -0.209 0.000 2.260 9 A HA 0.492 4.805 4.320 -0.012 0.000 0.312 9 A C -0.609 176.917 177.584 -0.097 0.000 1.321 9 A CA -0.383 51.596 52.037 -0.096 0.000 0.928 9 A CB 0.044 19.110 19.000 0.110 0.000 1.158 9 A HN 0.941 nan 8.150 nan 0.000 0.542 10 Y N 4.128 124.278 120.300 -0.251 0.000 2.691 10 Y HA 0.203 4.745 4.550 -0.013 0.000 0.338 10 Y C 1.500 177.150 175.900 -0.418 0.000 1.148 10 Y CA -0.026 57.929 58.100 -0.241 0.000 1.430 10 Y CB 0.569 38.945 38.460 -0.140 0.000 1.303 10 Y HN 0.830 nan 8.280 nan 0.000 0.499 11 T N 0.717 114.960 114.554 -0.518 0.000 2.978 11 T HA 0.408 4.751 4.350 -0.012 0.000 0.262 11 T C 0.804 175.195 174.700 -0.514 0.000 1.063 11 T CA 0.722 62.267 62.100 -0.924 0.000 1.140 11 T CB 0.302 68.702 68.868 -0.780 0.000 0.886 11 T HN 0.718 nan 8.240 nan 0.000 0.470 12 G N -1.459 107.141 108.800 -0.332 0.000 2.320 12 G HA2 0.554 4.507 3.960 -0.012 0.000 0.296 12 G HA3 0.554 4.507 3.960 -0.012 0.000 0.296 12 G C -0.265 174.681 174.900 0.077 0.000 1.306 12 G CA -0.179 44.778 45.100 -0.239 0.000 0.836 12 G HN 1.363 nan 8.290 nan 0.000 0.517 13 G N -2.294 106.559 108.800 0.088 0.000 2.570 13 G HA2 0.393 4.346 3.960 -0.012 0.000 0.686 13 G HA3 0.393 4.346 3.960 -0.012 0.000 0.686 13 G C 0.924 175.944 174.900 0.201 0.000 1.257 13 G CA 0.662 45.862 45.100 0.167 0.000 0.846 13 G HN 2.279 nan 8.290 nan 0.000 0.627 14 T N -0.757 113.873 114.554 0.127 0.000 3.007 14 T HA 0.012 4.355 4.350 -0.012 0.000 0.270 14 T C 2.460 177.149 174.700 -0.017 0.000 1.107 14 T CA 1.698 63.824 62.100 0.044 0.000 1.118 14 T CB -0.117 68.737 68.868 -0.023 0.000 0.889 14 T HN 0.998 nan 8.240 nan 0.000 0.506 15 I N 1.567 122.125 120.570 -0.020 0.000 2.185 15 I HA -0.115 4.048 4.170 -0.012 0.000 0.246 15 I C 2.330 178.321 176.117 -0.209 0.000 1.088 15 I CA 1.806 63.012 61.300 -0.158 0.000 1.347 15 I CB -0.401 37.450 38.000 -0.248 0.000 1.041 15 I HN 0.487 nan 8.210 nan 0.000 0.415 16 G N -0.049 108.650 108.800 -0.167 0.000 3.189 16 G HA2 0.220 4.173 3.960 -0.012 0.000 0.225 16 G HA3 0.220 4.173 3.960 -0.012 0.000 0.225 16 G C 0.628 175.657 174.900 0.214 0.000 1.159 16 G CA -0.457 44.624 45.100 -0.032 0.000 0.763 16 G HN 0.168 nan 8.290 nan 0.000 0.549 17 M N 0.407 120.091 119.600 0.140 0.000 2.226 17 M HA 0.243 4.716 4.480 -0.012 0.000 0.324 17 M C 0.456 176.846 176.300 0.150 0.000 1.112 17 M CA 0.280 55.658 55.300 0.130 0.000 1.176 17 M CB 1.028 33.658 32.600 0.050 0.000 1.430 17 M HN 0.101 nan 8.290 nan 0.000 0.462 18 Q N 0.750 120.589 119.800 0.064 0.000 2.286 18 Q HA 0.496 4.829 4.340 -0.012 0.000 0.250 18 Q C -1.047 175.018 176.000 0.108 0.000 1.021 18 Q CA -0.803 54.983 55.803 -0.028 0.000 0.930 18 Q CB 1.766 30.299 28.738 -0.341 0.000 1.266 18 Q HN 0.576 nan 8.270 nan 0.000 0.491 19 R N 0.235 120.786 120.500 0.085 0.000 2.393 19 R HA 0.426 4.759 4.340 -0.012 0.000 0.310 19 R C -0.910 175.421 176.300 0.050 0.000 0.968 19 R CA -0.155 56.018 56.100 0.121 0.000 0.867 19 R CB 1.659 32.033 30.300 0.122 0.000 1.124 19 R HN 0.720 nan 8.270 nan 0.000 0.450 20 S N -0.009 115.717 115.700 0.043 0.000 2.720 20 S HA 0.376 4.839 4.470 -0.012 0.000 0.287 20 S C 0.443 175.046 174.600 0.005 0.000 1.168 20 S CA -0.594 57.616 58.200 0.016 0.000 0.832 20 S CB 1.444 64.652 63.200 0.012 0.000 1.166 20 S HN 0.586 nan 8.310 nan 0.000 0.493 21 E N -1.522 118.678 120.200 -0.000 0.000 2.438 21 E HA 0.375 4.717 4.350 -0.012 0.000 0.192 21 E C 1.248 177.840 176.600 -0.013 0.000 1.110 21 E CA 0.740 57.136 56.400 -0.007 0.000 0.893 21 E CB -1.262 28.436 29.700 -0.004 0.000 0.990 21 E HN 0.968 nan 8.360 nan 0.000 0.490 22 Q N -1.603 118.188 119.800 -0.014 0.000 2.113 22 Q HA 0.597 4.930 4.340 -0.012 0.000 0.225 22 Q C 1.327 177.305 176.000 -0.036 0.000 0.786 22 Q CA 1.010 56.801 55.803 -0.019 0.000 0.989 22 Q CB 0.270 29.004 28.738 -0.007 0.000 1.174 22 Q HN 1.745 nan 8.270 nan 0.000 0.470 23 G N -0.717 108.052 108.800 -0.052 0.000 2.337 23 G HA2 -0.025 3.928 3.960 -0.012 0.000 0.197 23 G HA3 -0.025 3.928 3.960 -0.012 0.000 0.197 23 G C -0.668 174.217 174.900 -0.025 0.000 1.238 23 G CA -0.457 44.566 45.100 -0.127 0.000 1.119 23 G HN 0.590 nan 8.290 nan 0.000 0.514 24 Y N 0.822 121.138 120.300 0.028 0.000 2.335 24 Y HA 0.519 5.061 4.550 -0.013 0.000 0.331 24 Y C 1.260 177.178 175.900 0.029 0.000 1.094 24 Y CA -0.146 57.975 58.100 0.035 0.000 1.253 24 Y CB 0.666 39.157 38.460 0.052 0.000 1.203 24 Y HN 0.641 nan 8.280 nan 0.000 0.508 25 I N 2.517 123.200 120.570 0.188 0.000 2.647 25 I HA 0.578 4.741 4.170 -0.012 0.000 0.295 25 I C -2.929 173.236 176.117 0.080 0.000 1.078 25 I CA -3.058 58.303 61.300 0.102 0.000 1.048 25 I CB 2.384 40.416 38.000 0.054 0.000 1.239 25 I HN 0.219 nan 8.210 nan 0.000 0.421 26 P HA 0.202 nan 4.420 nan 0.000 0.281 26 P C -0.820 176.506 177.300 0.043 0.000 1.252 26 P CA -0.185 62.953 63.100 0.065 0.000 0.778 26 P CB 1.688 33.410 31.700 0.036 0.000 0.895 27 V N 2.921 122.871 119.914 0.061 0.000 2.409 27 V HA 0.152 4.265 4.120 -0.012 0.000 0.290 27 V C 0.732 176.884 176.094 0.096 0.000 1.017 27 V CA -0.673 61.648 62.300 0.036 0.000 0.841 27 V CB 1.436 33.221 31.823 -0.062 0.000 1.003 27 V HN 0.658 nan 8.190 nan 0.000 0.426 28 S N 4.189 119.930 115.700 0.068 0.000 2.575 28 S HA 0.351 4.814 4.470 -0.012 0.000 0.295 28 S C 1.450 176.114 174.600 0.108 0.000 1.267 28 S CA 1.211 59.459 58.200 0.079 0.000 1.074 28 S CB -0.061 63.168 63.200 0.048 0.000 0.829 28 S HN 2.046 nan 8.310 nan 0.000 0.497 29 G N 4.104 112.984 108.800 0.134 0.000 2.199 29 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.254 29 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.254 29 G C 0.791 175.782 174.900 0.151 0.000 0.982 29 G CA 0.698 45.875 45.100 0.128 0.000 0.632 29 G HN 0.887 nan 8.290 nan 0.000 0.529 30 H N -0.125 118.983 119.070 0.064 0.000 2.387 30 H HA -0.027 4.521 4.556 -0.013 0.000 0.299 30 H C 2.680 178.013 175.328 0.009 0.000 1.090 30 H CA 1.667 57.738 56.048 0.039 0.000 1.332 30 H CB 0.111 29.899 29.762 0.043 0.000 1.386 30 H HN 0.482 nan 8.280 nan 0.000 0.516 31 L N 1.353 122.556 121.223 -0.033 0.000 1.994 31 L HA -0.195 4.138 4.340 -0.012 0.000 0.208 31 L C 2.351 179.125 176.870 -0.161 0.000 1.071 31 L CA 1.662 56.385 54.840 -0.195 0.000 0.745 31 L CB -0.557 41.359 42.059 -0.238 0.000 0.892 31 L HN 0.218 nan 8.230 nan 0.000 0.431 32 Q N -0.481 119.293 119.800 -0.044 0.000 2.096 32 Q HA -0.193 4.139 4.340 -0.012 0.000 0.204 32 Q C 2.345 178.339 176.000 -0.010 0.000 0.982 32 Q CA 2.068 57.872 55.803 0.001 0.000 0.850 32 Q CB -0.286 28.482 28.738 0.049 0.000 0.901 32 Q HN 0.425 nan 8.270 nan 0.000 0.422 33 R N 0.091 120.581 120.500 -0.016 0.000 2.081 33 R HA -0.131 4.202 4.340 -0.012 0.000 0.235 33 R C 2.342 178.611 176.300 -0.051 0.000 1.131 33 R CA 1.491 57.587 56.100 -0.008 0.000 0.960 33 R CB -0.100 30.223 30.300 0.039 0.000 0.856 33 R HN 0.360 nan 8.270 nan 0.000 0.436 34 Q N 0.254 119.963 119.800 -0.152 0.000 2.046 34 Q HA -0.110 4.223 4.340 -0.012 0.000 0.200 34 Q C 2.164 178.101 176.000 -0.104 0.000 0.975 34 Q CA 1.237 56.937 55.803 -0.172 0.000 0.836 34 Q CB -0.084 28.459 28.738 -0.325 0.000 0.896 34 Q HN 0.334 nan 8.270 nan 0.000 0.428 35 L N 0.198 121.336 121.223 -0.142 0.000 2.187 35 L HA -0.174 4.159 4.340 -0.012 0.000 0.213 35 L C 2.295 179.289 176.870 0.207 0.000 1.100 35 L CA 0.752 55.520 54.840 -0.120 0.000 0.765 35 L CB -0.479 41.459 42.059 -0.202 0.000 0.904 35 L HN 0.215 nan 8.230 nan 0.000 0.437 36 A N -0.428 122.478 122.820 0.143 0.000 2.119 36 A HA 0.016 4.329 4.320 -0.012 0.000 0.217 36 A C 1.927 179.529 177.584 0.029 0.000 1.153 36 A CA 0.860 52.962 52.037 0.109 0.000 0.692 36 A CB -0.272 18.735 19.000 0.011 0.000 0.799 36 A HN 0.442 nan 8.150 nan 0.000 0.458 37 L N -1.288 119.974 121.223 0.065 0.000 2.728 37 L HA 0.329 4.662 4.340 -0.012 0.000 0.238 37 L C 0.094 177.025 176.870 0.102 0.000 1.143 37 L CA -0.086 54.782 54.840 0.047 0.000 0.937 37 L CB 0.049 42.123 42.059 0.024 0.000 1.225 37 L HN 0.275 nan 8.230 nan 0.000 0.507 38 M N 1.767 121.490 119.600 0.205 0.000 2.060 38 M HA 0.255 4.728 4.480 -0.012 0.000 0.342 38 M C -1.470 175.071 176.300 0.401 0.000 1.031 38 M CA -1.664 53.800 55.300 0.273 0.000 0.981 38 M CB 1.520 34.317 32.600 0.328 0.000 1.376 38 M HN -0.245 nan 8.290 nan 0.000 0.397 39 P HA -0.267 nan 4.420 nan 0.000 0.217 39 P C 0.904 178.328 177.300 0.207 0.000 1.148 39 P CA 1.646 64.890 63.100 0.239 0.000 0.834 39 P CB -0.136 31.631 31.700 0.112 0.000 0.783 40 E N -0.085 120.182 120.200 0.111 0.000 2.209 40 E HA -0.180 4.162 4.350 -0.012 0.000 0.196 40 E C 1.502 178.007 176.600 -0.160 0.000 0.993 40 E CA 1.070 57.430 56.400 -0.067 0.000 0.819 40 E CB -1.221 28.364 29.700 -0.192 0.000 0.745 40 E HN 0.284 nan 8.360 nan 0.000 0.477 41 F N 0.706 120.642 119.950 -0.023 0.000 2.811 41 F HA 0.082 4.602 4.527 -0.012 0.000 0.301 41 F C 1.555 177.185 175.800 -0.284 0.000 1.151 41 F CA 0.555 58.474 58.000 -0.135 0.000 1.412 41 F CB 0.159 39.060 39.000 -0.166 0.000 1.113 41 F HN 0.105 nan 8.300 nan 0.000 0.579 42 H N -0.943 118.262 119.070 0.226 0.000 2.785 42 H HA 0.293 4.842 4.556 -0.012 0.000 0.268 42 H C 0.489 175.863 175.328 0.076 0.000 1.153 42 H CA -0.175 55.957 56.048 0.140 0.000 1.111 42 H CB 0.309 30.129 29.762 0.097 0.000 1.633 42 H HN 0.117 nan 8.280 nan 0.000 0.576 43 R N 1.235 121.806 120.500 0.118 0.000 2.679 43 R HA 0.072 4.405 4.340 -0.012 0.000 0.269 43 R C -1.498 174.841 176.300 0.065 0.000 1.076 43 R CA -1.478 54.664 56.100 0.069 0.000 1.160 43 R CB 0.328 30.639 30.300 0.018 0.000 1.054 43 R HN -0.027 nan 8.270 nan 0.000 0.507 44 P HA -0.171 nan 4.420 nan 0.000 0.217 44 P C 0.166 177.500 177.300 0.057 0.000 1.148 44 P CA 1.326 64.454 63.100 0.046 0.000 0.828 44 P CB 0.266 31.985 31.700 0.032 0.000 0.783 45 E N -2.008 118.233 120.200 0.068 0.000 2.347 45 E HA -0.005 4.338 4.350 -0.012 0.000 0.196 45 E C 0.657 177.366 176.600 0.181 0.000 1.008 45 E CA 0.648 57.123 56.400 0.126 0.000 0.852 45 E CB -0.312 29.459 29.700 0.119 0.000 0.783 45 E HN 0.214 nan 8.360 nan 0.000 0.505 46 M N 1.545 121.219 119.600 0.124 0.000 2.318 46 M HA 0.292 4.765 4.480 -0.012 0.000 0.347 46 M C -2.279 174.093 176.300 0.121 0.000 1.175 46 M CA -2.837 52.547 55.300 0.139 0.000 1.075 46 M CB 0.708 33.365 32.600 0.095 0.000 1.614 46 M HN -0.174 nan 8.290 nan 0.000 0.456 47 P HA 0.122 nan 4.420 nan 0.000 0.274 47 P C -0.770 176.636 177.300 0.177 0.000 1.246 47 P CA -0.296 62.870 63.100 0.109 0.000 0.795 47 P CB 0.840 32.587 31.700 0.078 0.000 1.006 48 D N 0.206 120.673 120.400 0.110 0.000 2.344 48 D HA 0.402 5.035 4.640 -0.012 0.000 0.244 48 D C -0.085 176.314 176.300 0.164 0.000 1.134 48 D CA 0.602 54.631 54.000 0.048 0.000 0.930 48 D CB 0.248 41.054 40.800 0.011 0.000 1.175 48 D HN 0.321 nan 8.370 nan 0.000 0.437 49 F N -2.208 117.774 119.950 0.052 0.000 2.654 49 F HA 0.547 5.067 4.527 -0.012 0.000 0.308 49 F C -0.972 174.852 175.800 0.040 0.000 1.108 49 F CA -0.900 57.120 58.000 0.033 0.000 0.957 49 F CB 1.319 40.303 39.000 -0.027 0.000 1.309 49 F HN -0.047 nan 8.300 nan 0.000 0.446 50 T N 3.266 117.950 114.554 0.217 0.000 2.848 50 T HA 0.642 4.984 4.350 -0.012 0.000 0.285 50 T C -0.666 174.034 174.700 0.001 0.000 0.995 50 T CA -0.416 61.753 62.100 0.116 0.000 0.970 50 T CB 1.486 70.480 68.868 0.210 0.000 0.976 50 T HN 0.590 nan 8.240 nan 0.000 0.441 51 I N 2.864 123.458 120.570 0.040 0.000 2.354 51 I HA 0.293 4.456 4.170 -0.012 0.000 0.292 51 I C 0.257 176.383 176.117 0.015 0.000 0.989 51 I CA -0.702 60.585 61.300 -0.022 0.000 1.188 51 I CB 1.090 39.126 38.000 0.059 0.000 1.342 51 I HN 0.627 nan 8.210 nan 0.000 0.457 52 H N 7.013 125.970 119.070 -0.189 0.000 2.673 52 H HA 0.288 4.838 4.556 -0.011 0.000 0.293 52 H C -0.826 174.588 175.328 0.144 0.000 1.065 52 H CA -0.630 55.403 56.048 -0.025 0.000 1.236 52 H CB 0.993 30.735 29.762 -0.034 0.000 1.389 52 H HN 0.638 nan 8.280 nan 0.000 0.481 53 E N 5.358 125.600 120.200 0.070 0.000 2.229 53 E HA 0.065 4.408 4.350 -0.012 0.000 0.283 53 E C -0.819 175.742 176.600 -0.065 0.000 1.030 53 E CA -0.774 55.645 56.400 0.031 0.000 0.836 53 E CB 0.630 30.394 29.700 0.106 0.000 1.068 53 E HN 0.483 nan 8.360 nan 0.000 0.401 54 Y N 2.272 122.329 120.300 -0.405 0.000 2.497 54 Y HA 0.072 4.615 4.550 -0.012 0.000 0.334 54 Y C 0.736 176.511 175.900 -0.208 0.000 1.199 54 Y CA -0.353 57.551 58.100 -0.326 0.000 1.425 54 Y CB 1.151 39.447 38.460 -0.272 0.000 1.291 54 Y HN 0.408 nan 8.280 nan 0.000 0.562 55 T N 3.686 118.213 114.554 -0.045 0.000 2.892 55 T HA 0.569 4.912 4.350 -0.012 0.000 0.311 55 T C -2.061 172.620 174.700 -0.031 0.000 1.033 55 T CA -1.484 60.596 62.100 -0.032 0.000 0.991 55 T CB 0.952 69.811 68.868 -0.016 0.000 0.981 55 T HN 0.445 nan 8.240 nan 0.000 0.457 56 P HA 0.492 nan 4.420 nan 0.000 0.279 56 P C -0.129 177.152 177.300 -0.032 0.000 1.276 56 P CA -0.881 62.203 63.100 -0.027 0.000 0.801 56 P CB 1.105 32.792 31.700 -0.020 0.000 1.127 57 L N -0.219 120.951 121.223 -0.089 0.000 2.464 57 L HA 0.213 4.545 4.340 -0.012 0.000 0.264 57 L C 1.005 177.819 176.870 -0.093 0.000 1.199 57 L CA -0.308 54.435 54.840 -0.161 0.000 0.818 57 L CB 0.007 41.914 42.059 -0.254 0.000 1.102 57 L HN 0.312 nan 8.230 nan 0.000 0.473 58 M N 1.776 121.305 119.600 -0.117 0.000 2.264 58 M HA 0.169 4.641 4.480 -0.012 0.000 0.352 58 M C -0.384 175.857 176.300 -0.099 0.000 1.173 58 M CA -0.410 54.840 55.300 -0.084 0.000 1.075 58 M CB 1.163 33.707 32.600 -0.093 0.000 1.621 58 M HN 0.378 nan 8.290 nan 0.000 0.457 59 D N 1.637 122.003 120.400 -0.057 0.000 2.316 59 D HA 0.078 4.711 4.640 -0.012 0.000 0.245 59 D C 1.023 177.301 176.300 -0.036 0.000 1.171 59 D CA 0.044 54.024 54.000 -0.035 0.000 0.856 59 D CB 1.215 42.006 40.800 -0.015 0.000 1.090 59 D HN 0.723 nan 8.370 nan 0.000 0.476 60 S N 2.395 118.076 115.700 -0.032 0.000 2.419 60 S HA -0.213 4.250 4.470 -0.012 0.000 0.235 60 S C 1.744 176.383 174.600 0.064 0.000 1.019 60 S CA 1.553 59.762 58.200 0.016 0.000 0.982 60 S CB -0.300 62.963 63.200 0.105 0.000 0.789 60 S HN 0.434 nan 8.310 nan 0.000 0.490 61 S N -0.045 115.677 115.700 0.038 0.000 2.489 61 S HA 0.046 4.509 4.470 -0.012 0.000 0.228 61 S C 1.142 175.734 174.600 -0.012 0.000 0.995 61 S CA 0.859 59.071 58.200 0.019 0.000 0.934 61 S CB -0.373 62.836 63.200 0.015 0.000 0.771 61 S HN 0.528 nan 8.310 nan 0.000 0.522 62 D N 0.331 120.720 120.400 -0.018 0.000 2.402 62 D HA 0.351 4.983 4.640 -0.012 0.000 0.216 62 D C 0.111 176.377 176.300 -0.056 0.000 1.128 62 D CA -0.173 53.805 54.000 -0.037 0.000 0.833 62 D CB 0.005 40.788 40.800 -0.028 0.000 0.971 62 D HN 0.394 nan 8.370 nan 0.000 0.503 63 M N 0.084 119.653 119.600 -0.051 0.000 2.226 63 M HA 0.201 4.674 4.480 -0.012 0.000 0.324 63 M C 0.657 176.834 176.300 -0.206 0.000 1.112 63 M CA 0.268 55.518 55.300 -0.084 0.000 1.176 63 M CB 1.312 33.918 32.600 0.009 0.000 1.430 63 M HN 0.017 nan 8.290 nan 0.000 0.462 64 T N -1.727 112.628 114.554 -0.332 0.000 2.838 64 T HA 0.478 4.821 4.350 -0.012 0.000 0.292 64 T C -2.534 171.612 174.700 -0.924 0.000 1.113 64 T CA -1.702 60.084 62.100 -0.523 0.000 1.008 64 T CB 1.532 70.209 68.868 -0.319 0.000 1.259 64 T HN 0.291 nan 8.240 nan 0.000 0.520 65 P HA -0.013 nan 4.420 nan 0.000 0.221 65 P C 1.082 178.098 177.300 -0.472 0.000 1.145 65 P CA 0.977 63.381 63.100 -1.161 0.000 0.795 65 P CB 0.058 31.369 31.700 -0.649 0.000 0.775 66 E N -0.682 119.284 120.200 -0.389 0.000 2.150 66 E HA -0.157 4.186 4.350 -0.012 0.000 0.193 66 E C 1.381 177.709 176.600 -0.452 0.000 0.985 66 E CA 0.821 57.006 56.400 -0.358 0.000 0.814 66 E CB -0.347 29.192 29.700 -0.269 0.000 0.752 66 E HN 0.357 nan 8.360 nan 0.000 0.466 67 D N -0.184 120.055 120.400 -0.269 0.000 2.183 67 D HA -0.125 4.508 4.640 -0.012 0.000 0.203 67 D C 1.607 178.005 176.300 0.164 0.000 0.969 67 D CA 0.634 54.620 54.000 -0.023 0.000 0.842 67 D CB -0.075 40.731 40.800 0.010 0.000 0.957 67 D HN 0.292 nan 8.370 nan 0.000 0.484 68 W N 1.554 122.870 121.300 0.027 0.000 2.358 68 W HA -0.091 4.560 4.660 -0.014 0.000 0.303 68 W C 2.499 179.057 176.519 0.065 0.000 1.208 68 W CA 0.275 57.660 57.345 0.067 0.000 1.274 68 W CB -1.276 28.215 29.460 0.050 0.000 1.138 68 W HN 0.088 nan 8.180 nan 0.000 0.515 69 Q N -0.142 119.783 119.800 0.210 0.000 2.084 69 Q HA -0.211 4.121 4.340 -0.012 0.000 0.202 69 Q C 2.089 178.194 176.000 0.176 0.000 0.978 69 Q CA 1.954 57.832 55.803 0.124 0.000 0.844 69 Q CB -0.778 27.949 28.738 -0.020 0.000 0.898 69 Q HN 0.221 nan 8.270 nan 0.000 0.426 70 H N -0.236 118.943 119.070 0.181 0.000 2.387 70 H HA -0.056 4.492 4.556 -0.012 0.000 0.299 70 H C 2.067 177.545 175.328 0.250 0.000 1.090 70 H CA 1.577 57.730 56.048 0.176 0.000 1.332 70 H CB -0.290 29.564 29.762 0.153 0.000 1.386 70 H HN 0.335 nan 8.280 nan 0.000 0.516 71 I N 0.288 121.113 120.570 0.425 0.000 2.252 71 I HA -0.206 3.956 4.170 -0.012 0.000 0.245 71 I C 2.686 178.973 176.117 0.283 0.000 1.102 71 I CA 0.938 62.481 61.300 0.404 0.000 1.385 71 I CB -0.301 37.901 38.000 0.337 0.000 1.064 71 I HN 0.163 nan 8.210 nan 0.000 0.414 72 A N 0.516 123.469 122.820 0.221 0.000 1.933 72 A HA -0.227 4.086 4.320 -0.012 0.000 0.218 72 A C 2.188 179.837 177.584 0.109 0.000 1.175 72 A CA 1.687 53.801 52.037 0.130 0.000 0.628 72 A CB -0.565 18.508 19.000 0.122 0.000 0.814 72 A HN 0.443 nan 8.150 nan 0.000 0.444 73 E N -0.656 119.638 120.200 0.157 0.000 2.150 73 E HA -0.194 4.148 4.350 -0.012 0.000 0.193 73 E C 1.632 178.311 176.600 0.133 0.000 0.985 73 E CA 0.964 57.440 56.400 0.125 0.000 0.814 73 E CB -0.126 29.668 29.700 0.157 0.000 0.752 73 E HN 0.613 nan 8.360 nan 0.000 0.466 74 D N 0.855 121.392 120.400 0.227 0.000 2.097 74 D HA -0.120 4.513 4.640 -0.012 0.000 0.197 74 D C 1.846 178.319 176.300 0.288 0.000 0.984 74 D CA 0.899 55.102 54.000 0.339 0.000 0.826 74 D CB -0.045 41.070 40.800 0.525 0.000 0.973 74 D HN 0.107 nan 8.370 nan 0.000 0.460 75 I N 0.337 120.996 120.570 0.148 0.000 2.179 75 I HA -0.242 3.921 4.170 -0.012 0.000 0.242 75 I C 2.582 178.637 176.117 -0.103 0.000 1.088 75 I CA 1.047 62.278 61.300 -0.114 0.000 1.357 75 I CB -0.281 37.570 38.000 -0.249 0.000 1.051 75 I HN 0.030 nan 8.210 nan 0.000 0.409 76 K N 1.325 121.692 120.400 -0.055 0.000 2.032 76 K HA -0.232 4.081 4.320 -0.012 0.000 0.209 76 K C 2.158 178.753 176.600 -0.007 0.000 1.048 76 K CA 1.753 58.007 56.287 -0.054 0.000 0.927 76 K CB -0.171 32.294 32.500 -0.058 0.000 0.712 76 K HN 0.316 nan 8.250 nan 0.000 0.441 77 A N 0.413 123.203 122.820 -0.049 0.000 2.019 77 A HA -0.148 4.165 4.320 -0.012 0.000 0.219 77 A C 1.278 178.662 177.584 -0.334 0.000 1.164 77 A CA 1.315 53.233 52.037 -0.197 0.000 0.644 77 A CB -0.439 18.389 19.000 -0.287 0.000 0.805 77 A HN 0.455 nan 8.150 nan 0.000 0.449 78 H N -3.775 115.306 119.070 0.017 0.000 2.755 78 H HA 0.098 4.646 4.556 -0.012 0.000 0.273 78 H C 1.210 176.757 175.328 0.365 0.000 1.055 78 H CA 0.044 56.146 56.048 0.090 0.000 1.191 78 H CB -0.040 29.534 29.762 -0.313 0.000 1.536 78 H HN 0.613 nan 8.280 nan 0.000 0.529 79 Y N 2.710 123.159 120.300 0.248 0.000 2.114 79 Y HA -0.244 4.299 4.550 -0.012 0.000 0.282 79 Y C 1.593 177.695 175.900 0.337 0.000 1.165 79 Y CA 1.799 60.110 58.100 0.352 0.000 1.148 79 Y CB 0.084 38.589 38.460 0.074 0.000 0.972 79 Y HN 0.069 nan 8.280 nan 0.000 0.504 80 D N -0.546 119.979 120.400 0.209 0.000 2.347 80 D HA -0.100 4.533 4.640 -0.012 0.000 0.215 80 D C 1.034 177.322 176.300 -0.020 0.000 0.976 80 D CA 0.997 55.030 54.000 0.055 0.000 0.884 80 D CB -0.109 40.740 40.800 0.081 0.000 0.915 80 D HN 0.510 nan 8.370 nan 0.000 0.526 81 D N -0.939 119.464 120.400 0.006 0.000 2.367 81 D HA 0.020 4.652 4.640 -0.012 0.000 0.207 81 D C 0.078 176.067 176.300 -0.519 0.000 1.034 81 D CA 0.277 54.144 54.000 -0.222 0.000 0.861 81 D CB 0.592 41.251 40.800 -0.236 0.000 0.943 81 D HN 0.241 nan 8.370 nan 0.000 0.515 82 Y N 0.021 120.261 120.300 -0.100 0.000 2.605 82 Y HA 0.240 4.783 4.550 -0.011 0.000 0.343 82 Y C 0.988 176.688 175.900 -0.333 0.000 1.036 82 Y CA -1.016 56.944 58.100 -0.233 0.000 1.065 82 Y CB 1.498 39.738 38.460 -0.366 0.000 1.288 82 Y HN -0.332 nan 8.280 nan 0.000 0.481 83 D N 0.320 120.632 120.400 -0.147 0.000 2.354 83 D HA 0.243 4.876 4.640 -0.012 0.000 0.209 83 D C 0.493 176.662 176.300 -0.218 0.000 1.015 83 D CA 0.701 54.600 54.000 -0.168 0.000 0.867 83 D CB 0.886 41.621 40.800 -0.108 0.000 0.933 83 D HN 0.699 nan 8.370 nan 0.000 0.520 84 G N -0.202 108.348 108.800 -0.417 0.000 2.559 84 G HA2 0.485 4.438 3.960 -0.012 0.000 0.291 84 G HA3 0.485 4.438 3.960 -0.012 0.000 0.291 84 G C -1.903 172.554 174.900 -0.739 0.000 1.424 84 G CA -0.838 44.047 45.100 -0.359 0.000 0.786 84 G HN -0.038 nan 8.290 nan 0.000 0.485 85 F N -0.599 119.401 119.950 0.083 0.000 2.578 85 F HA 0.660 5.180 4.527 -0.012 0.000 0.311 85 F C -0.128 175.702 175.800 0.049 0.000 1.094 85 F CA -0.971 57.091 58.000 0.103 0.000 0.923 85 F CB 2.867 41.966 39.000 0.165 0.000 1.230 85 F HN 0.308 nan 8.300 nan 0.000 0.450 86 V N 4.640 124.652 119.914 0.163 0.000 2.531 86 V HA 0.455 4.568 4.120 -0.012 0.000 0.301 86 V C -0.644 175.491 176.094 0.070 0.000 1.034 86 V CA -0.639 61.701 62.300 0.066 0.000 0.865 86 V CB 1.891 33.691 31.823 -0.038 0.000 0.995 86 V HN 0.449 nan 8.190 nan 0.000 0.424 87 I N 6.005 126.622 120.570 0.079 0.000 2.330 87 I HA 0.397 4.559 4.170 -0.012 0.000 0.286 87 I C -0.101 176.059 176.117 0.073 0.000 1.025 87 I CA -0.414 60.931 61.300 0.075 0.000 1.197 87 I CB 1.292 39.353 38.000 0.101 0.000 1.358 87 I HN 0.404 nan 8.210 nan 0.000 0.467 88 L N 6.501 127.756 121.223 0.054 0.000 2.331 88 L HA 0.377 4.710 4.340 -0.012 0.000 0.278 88 L C 0.126 177.102 176.870 0.176 0.000 1.106 88 L CA 0.028 54.924 54.840 0.093 0.000 0.824 88 L CB 0.549 42.621 42.059 0.021 0.000 1.142 88 L HN 0.530 nan 8.230 nan 0.000 0.443 89 H N 1.720 120.834 119.070 0.073 0.000 3.016 89 H HA 0.376 4.924 4.556 -0.014 0.000 0.362 89 H C -0.543 174.847 175.328 0.104 0.000 1.233 89 H CA -0.464 55.624 56.048 0.068 0.000 1.124 89 H CB 2.331 32.120 29.762 0.044 0.000 1.850 89 H HN 0.645 nan 8.280 nan 0.000 0.549 90 G N 0.413 109.317 108.800 0.172 0.000 2.483 90 G HA2 0.155 4.108 3.960 -0.012 0.000 0.248 90 G HA3 0.155 4.108 3.960 -0.012 0.000 0.248 90 G C 1.125 176.239 174.900 0.358 0.000 1.248 90 G CA 0.283 45.511 45.100 0.212 0.000 0.838 90 G HN 0.683 nan 8.290 nan 0.000 0.566 91 T N -0.818 113.890 114.554 0.257 0.000 2.904 91 T HA -0.121 4.222 4.350 -0.012 0.000 0.267 91 T C 1.583 176.435 174.700 0.254 0.000 1.059 91 T CA 1.533 63.796 62.100 0.271 0.000 1.137 91 T CB -0.172 68.795 68.868 0.165 0.000 0.879 91 T HN 0.347 nan 8.240 nan 0.000 0.467 92 D N 2.344 122.847 120.400 0.172 0.000 2.149 92 D HA -0.099 4.534 4.640 -0.012 0.000 0.194 92 D C 2.015 178.447 176.300 0.221 0.000 1.001 92 D CA 2.202 56.282 54.000 0.132 0.000 0.849 92 D CB -0.413 40.445 40.800 0.097 0.000 0.939 92 D HN 0.747 nan 8.370 nan 0.000 0.449 93 T N -3.113 111.630 114.554 0.315 0.000 3.252 93 T HA 0.236 4.578 4.350 -0.012 0.000 0.286 93 T C 1.435 176.323 174.700 0.314 0.000 1.013 93 T CA -0.285 62.069 62.100 0.423 0.000 0.914 93 T CB -0.049 69.038 68.868 0.365 0.000 1.131 93 T HN -0.029 nan 8.240 nan 0.000 0.529 94 M N 1.419 121.100 119.600 0.135 0.000 2.106 94 M HA -0.059 4.414 4.480 -0.012 0.000 0.259 94 M C 2.421 178.581 176.300 -0.234 0.000 1.068 94 M CA 2.210 57.314 55.300 -0.327 0.000 1.100 94 M CB -0.395 32.080 32.600 -0.209 0.000 1.351 94 M HN 0.525 nan 8.290 nan 0.000 0.404 95 A N -0.836 121.973 122.820 -0.020 0.000 1.969 95 A HA -0.186 4.127 4.320 -0.012 0.000 0.218 95 A C 1.662 179.130 177.584 -0.193 0.000 1.169 95 A CA 1.302 53.271 52.037 -0.114 0.000 0.635 95 A CB -1.028 17.941 19.000 -0.052 0.000 0.810 95 A HN 0.642 nan 8.150 nan 0.000 0.445 96 Y N 0.300 120.559 120.300 -0.069 0.000 2.163 96 Y HA -0.142 4.400 4.550 -0.013 0.000 0.288 96 Y C 2.983 178.654 175.900 -0.381 0.000 1.136 96 Y CA 1.940 59.972 58.100 -0.113 0.000 1.147 96 Y CB -0.823 37.705 38.460 0.114 0.000 0.987 96 Y HN 0.260 nan 8.280 nan 0.000 0.509 97 T N -0.155 114.315 114.554 -0.140 0.000 2.746 97 T HA -0.220 4.122 4.350 -0.012 0.000 0.267 97 T C 2.205 176.693 174.700 -0.353 0.000 1.039 97 T CA 1.332 63.223 62.100 -0.347 0.000 1.142 97 T CB -0.648 68.165 68.868 -0.091 0.000 0.866 97 T HN 0.434 nan 8.240 nan 0.000 0.444 98 A N 1.317 123.966 122.820 -0.284 0.000 1.902 98 A HA -0.102 4.211 4.320 -0.012 0.000 0.217 98 A C 2.616 180.042 177.584 -0.264 0.000 1.181 98 A CA 2.011 53.907 52.037 -0.235 0.000 0.623 98 A CB -0.872 18.003 19.000 -0.208 0.000 0.818 98 A HN 0.446 nan 8.150 nan 0.000 0.443 99 S N -0.087 115.449 115.700 -0.274 0.000 2.356 99 S HA -0.039 4.424 4.470 -0.012 0.000 0.223 99 S C 2.352 176.803 174.600 -0.249 0.000 1.032 99 S CA 1.220 59.270 58.200 -0.251 0.000 1.005 99 S CB -0.548 62.563 63.200 -0.149 0.000 0.867 99 S HN 0.810 nan 8.310 nan 0.000 0.449 100 A N 1.615 124.200 122.820 -0.393 0.000 1.883 100 A HA -0.045 4.268 4.320 -0.012 0.000 0.217 100 A C 2.126 179.578 177.584 -0.219 0.000 1.186 100 A CA 1.278 53.067 52.037 -0.413 0.000 0.624 100 A CB -0.853 17.393 19.000 -1.258 0.000 0.822 100 A HN 0.454 nan 8.150 nan 0.000 0.444 101 L N 0.529 121.599 121.223 -0.256 0.000 2.131 101 L HA -0.197 4.136 4.340 -0.012 0.000 0.210 101 L C 3.015 179.771 176.870 -0.191 0.000 1.092 101 L CA 1.522 56.272 54.840 -0.150 0.000 0.759 101 L CB -0.544 41.447 42.059 -0.115 0.000 0.903 101 L HN 0.662 nan 8.230 nan 0.000 0.435 102 S N -0.061 115.450 115.700 -0.315 0.000 2.382 102 S HA -0.172 4.291 4.470 -0.012 0.000 0.228 102 S C 1.788 176.073 174.600 -0.526 0.000 1.027 102 S CA 1.080 59.016 58.200 -0.439 0.000 0.991 102 S CB -0.580 62.252 63.200 -0.614 0.000 0.823 102 S HN 0.312 nan 8.310 nan 0.000 0.469 103 F N 1.383 121.158 119.950 -0.291 0.000 2.270 103 F HA 0.372 4.892 4.527 -0.013 0.000 0.295 103 F C 2.542 177.996 175.800 -0.577 0.000 1.087 103 F CA 0.616 58.274 58.000 -0.569 0.000 1.365 103 F CB -0.634 37.945 39.000 -0.700 0.000 1.056 103 F HN 0.140 nan 8.300 nan 0.000 0.506 104 M N -0.283 119.266 119.600 -0.086 0.000 2.175 104 M HA -0.091 4.381 4.480 -0.012 0.000 0.264 104 M C 0.298 176.654 176.300 0.094 0.000 1.063 104 M CA 1.216 56.579 55.300 0.104 0.000 1.119 104 M CB -0.389 32.289 32.600 0.131 0.000 1.377 104 M HN -0.099 nan 8.290 nan 0.000 0.415 105 L N 0.950 122.158 121.223 -0.024 0.000 2.276 105 L HA 0.284 4.616 4.340 -0.012 0.000 0.286 105 L C -0.055 176.795 176.870 -0.034 0.000 1.061 105 L CA -0.254 54.548 54.840 -0.063 0.000 0.807 105 L CB 0.732 42.731 42.059 -0.100 0.000 1.177 105 L HN 0.119 nan 8.230 nan 0.000 0.429 106 E N 3.560 123.746 120.200 -0.024 0.000 2.266 106 E HA 0.253 4.596 4.350 -0.012 0.000 0.268 106 E C -0.643 175.954 176.600 -0.004 0.000 0.879 106 E CA -0.651 55.771 56.400 0.037 0.000 0.762 106 E CB 1.058 30.860 29.700 0.170 0.000 1.199 106 E HN 0.604 nan 8.360 nan 0.000 0.422 107 N N 1.960 120.685 118.700 0.041 0.000 2.758 107 N HA -0.210 4.522 4.740 -0.012 0.000 0.248 107 N C -0.671 174.850 175.510 0.019 0.000 1.076 107 N CA 0.441 53.524 53.050 0.055 0.000 0.696 107 N CB -1.402 37.112 38.487 0.045 0.000 0.979 107 N HN 0.415 nan 8.380 nan 0.000 0.550 108 L N 0.421 121.647 121.223 0.005 0.000 2.462 108 L HA 0.421 4.753 4.340 -0.012 0.000 0.272 108 L C 1.372 178.292 176.870 0.083 0.000 1.166 108 L CA 0.882 55.740 54.840 0.029 0.000 0.880 108 L CB 0.614 42.681 42.059 0.013 0.000 1.142 108 L HN 0.273 nan 8.230 nan 0.000 0.473 109 G N 4.698 113.629 108.800 0.219 0.000 3.651 109 G HA2 0.252 4.205 3.960 -0.012 0.000 0.279 109 G HA3 0.252 4.205 3.960 -0.012 0.000 0.279 109 G C 0.074 175.069 174.900 0.159 0.000 1.024 109 G CA -0.296 44.905 45.100 0.167 0.000 0.813 109 G HN 0.542 nan 8.290 nan 0.000 0.518 110 K N 0.363 120.896 120.400 0.221 0.000 2.532 110 K HA 0.414 4.727 4.320 -0.012 0.000 0.265 110 K C -3.114 173.613 176.600 0.210 0.000 0.948 110 K CA -1.940 54.452 56.287 0.176 0.000 0.842 110 K CB 2.969 35.578 32.500 0.182 0.000 1.392 110 K HN -0.202 nan 8.250 nan 0.000 0.436 111 P HA 0.113 nan 4.420 nan 0.000 0.271 111 P C -0.903 176.543 177.300 0.243 0.000 1.216 111 P CA -0.403 62.780 63.100 0.138 0.000 0.776 111 P CB 0.632 32.371 31.700 0.065 0.000 0.881 112 V N 5.139 125.161 119.914 0.180 0.000 2.419 112 V HA 0.345 4.457 4.120 -0.012 0.000 0.287 112 V C 0.064 176.221 176.094 0.105 0.000 1.017 112 V CA -0.299 62.118 62.300 0.196 0.000 0.844 112 V CB 1.092 32.990 31.823 0.126 0.000 1.011 112 V HN 0.395 nan 8.190 nan 0.000 0.429 113 I N 5.219 125.850 120.570 0.101 0.000 2.355 113 I HA 0.454 4.617 4.170 -0.012 0.000 0.288 113 I C -0.325 175.826 176.117 0.056 0.000 0.999 113 I CA -0.828 60.507 61.300 0.059 0.000 1.163 113 I CB 1.953 39.966 38.000 0.023 0.000 1.316 113 I HN 0.244 nan 8.210 nan 0.000 0.454 114 V N 5.440 125.375 119.914 0.033 0.000 2.439 114 V HA 0.546 4.659 4.120 -0.012 0.000 0.282 114 V C 0.202 176.317 176.094 0.035 0.000 1.039 114 V CA -0.022 62.284 62.300 0.010 0.000 0.913 114 V CB 1.439 33.215 31.823 -0.079 0.000 0.983 114 V HN 0.859 nan 8.190 nan 0.000 0.460 115 T N 2.463 117.061 114.554 0.074 0.000 2.731 115 T HA 0.848 5.191 4.350 -0.012 0.000 0.300 115 T C -0.268 174.542 174.700 0.183 0.000 1.283 115 T CA 0.314 62.507 62.100 0.155 0.000 1.005 115 T CB 1.889 70.891 68.868 0.222 0.000 1.420 115 T HN 1.127 nan 8.240 nan 0.000 0.503 116 G N 0.666 109.643 108.800 0.295 0.000 2.500 116 G HA2 0.629 4.581 3.960 -0.012 0.000 0.299 116 G HA3 0.629 4.581 3.960 -0.012 0.000 0.299 116 G C -1.194 173.930 174.900 0.373 0.000 1.242 116 G CA 0.251 45.523 45.100 0.286 0.000 0.859 116 G HN 1.654 nan 8.290 nan 0.000 0.481 117 S N -1.891 114.025 115.700 0.361 0.000 2.567 117 S HA 0.464 4.927 4.470 -0.012 0.000 0.270 117 S C 0.342 175.126 174.600 0.308 0.000 1.152 117 S CA 0.247 58.628 58.200 0.302 0.000 0.835 117 S CB 1.850 65.105 63.200 0.092 0.000 1.115 117 S HN 0.920 nan 8.310 nan 0.000 0.459 118 Q N 0.003 119.985 119.800 0.303 0.000 2.250 118 Q HA 0.235 4.567 4.340 -0.012 0.000 0.200 118 Q C -0.167 175.923 176.000 0.150 0.000 0.941 118 Q CA 0.757 56.715 55.803 0.258 0.000 0.872 118 Q CB 0.126 29.038 28.738 0.291 0.000 0.965 118 Q HN 0.733 nan 8.270 nan 0.000 0.480 119 I N 2.220 122.842 120.570 0.087 0.000 2.441 119 I HA 0.414 4.576 4.170 -0.012 0.000 0.295 119 I C -2.343 173.712 176.117 -0.103 0.000 0.994 119 I CA -3.010 58.290 61.300 -0.001 0.000 1.144 119 I CB 1.122 39.150 38.000 0.047 0.000 1.314 119 I HN -0.059 nan 8.210 nan 0.000 0.445 120 P HA 0.057 nan 4.420 nan 0.000 0.267 120 P C 1.052 178.276 177.300 -0.127 0.000 1.200 120 P CA -0.114 62.840 63.100 -0.244 0.000 0.772 120 P CB 0.867 32.327 31.700 -0.401 0.000 0.855 121 L N 3.238 124.389 121.223 -0.121 0.000 2.265 121 L HA -0.189 4.144 4.340 -0.012 0.000 0.215 121 L C 1.987 178.815 176.870 -0.068 0.000 1.117 121 L CA 1.879 56.658 54.840 -0.102 0.000 0.782 121 L CB -0.750 41.206 42.059 -0.171 0.000 0.914 121 L HN 0.388 nan 8.230 nan 0.000 0.441 122 A N -0.963 121.827 122.820 -0.051 0.000 1.969 122 A HA -0.073 4.240 4.320 -0.012 0.000 0.218 122 A C 1.033 178.639 177.584 0.037 0.000 1.169 122 A CA 0.659 52.704 52.037 0.013 0.000 0.635 122 A CB -0.430 18.649 19.000 0.131 0.000 0.810 122 A HN 0.436 nan 8.150 nan 0.000 0.445 123 E N -0.409 119.809 120.200 0.029 0.000 2.398 123 E HA 0.134 4.476 4.350 -0.012 0.000 0.263 123 E C 0.952 177.575 176.600 0.039 0.000 1.046 123 E CA -0.363 56.070 56.400 0.054 0.000 0.908 123 E CB 0.636 30.378 29.700 0.070 0.000 0.963 123 E HN 0.238 nan 8.360 nan 0.000 0.431 124 L N 3.038 124.288 121.223 0.045 0.000 1.978 124 L HA -0.217 4.116 4.340 -0.012 0.000 0.218 124 L C 0.857 177.741 176.870 0.024 0.000 1.075 124 L CA 2.005 56.865 54.840 0.033 0.000 0.767 124 L CB 0.053 42.132 42.059 0.033 0.000 0.890 124 L HN 0.361 nan 8.230 nan 0.000 0.434 125 R N -0.126 120.390 120.500 0.026 0.000 2.471 125 R HA 0.316 4.649 4.340 -0.012 0.000 0.292 125 R C -0.577 175.733 176.300 0.017 0.000 1.192 125 R CA 0.002 56.112 56.100 0.015 0.000 1.257 125 R CB 0.701 31.010 30.300 0.015 0.000 1.130 125 R HN 0.218 nan 8.270 nan 0.000 0.558 126 S N 1.122 116.827 115.700 0.008 0.000 2.454 126 S HA 0.085 4.547 4.470 -0.012 0.000 0.306 126 S C 0.867 175.459 174.600 -0.014 0.000 1.100 126 S CA -0.913 57.288 58.200 0.002 0.000 1.087 126 S CB 1.021 64.218 63.200 -0.005 0.000 1.019 126 S HN 0.634 nan 8.310 nan 0.000 0.480 127 D N 4.020 124.408 120.400 -0.021 0.000 2.317 127 D HA 0.024 4.657 4.640 -0.012 0.000 0.211 127 D C 1.657 177.926 176.300 -0.053 0.000 0.966 127 D CA 0.904 54.868 54.000 -0.061 0.000 0.876 127 D CB -0.741 39.995 40.800 -0.105 0.000 0.927 127 D HN 0.647 nan 8.370 nan 0.000 0.519 128 G N 0.754 109.537 108.800 -0.028 0.000 2.418 128 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.217 128 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.217 128 G C 1.662 176.559 174.900 -0.006 0.000 1.158 128 G CA 0.564 45.646 45.100 -0.029 0.000 0.771 128 G HN 0.312 nan 8.290 nan 0.000 0.545 129 Q N -0.190 119.621 119.800 0.019 0.000 2.050 129 Q HA -0.008 4.325 4.340 -0.012 0.000 0.202 129 Q C 2.606 178.646 176.000 0.066 0.000 0.980 129 Q CA 1.061 56.928 55.803 0.106 0.000 0.840 129 Q CB -0.203 28.586 28.738 0.085 0.000 0.898 129 Q HN 0.516 nan 8.270 nan 0.000 0.424 130 I N 1.078 121.647 120.570 -0.002 0.000 2.179 130 I HA -0.268 3.894 4.170 -0.012 0.000 0.242 130 I C 1.755 177.880 176.117 0.014 0.000 1.088 130 I CA 0.845 62.128 61.300 -0.028 0.000 1.357 130 I CB -0.314 37.662 38.000 -0.039 0.000 1.051 130 I HN 0.213 nan 8.210 nan 0.000 0.409 131 N N 0.723 119.448 118.700 0.041 0.000 2.142 131 N HA -0.152 4.581 4.740 -0.012 0.000 0.186 131 N C 1.740 177.259 175.510 0.015 0.000 1.023 131 N CA 1.091 54.219 53.050 0.130 0.000 0.852 131 N CB -0.415 38.127 38.487 0.093 0.000 0.998 131 N HN 0.197 nan 8.380 nan 0.000 0.424 132 L N 0.844 122.071 121.223 0.007 0.000 2.072 132 L HA 0.039 4.372 4.340 -0.012 0.000 0.205 132 L C 1.925 178.796 176.870 0.003 0.000 1.079 132 L CA 1.138 55.966 54.840 -0.020 0.000 0.752 132 L CB -0.737 41.297 42.059 -0.042 0.000 0.906 132 L HN 0.109 nan 8.230 nan 0.000 0.436 133 L N 0.005 121.234 121.223 0.010 0.000 2.012 133 L HA -0.241 4.091 4.340 -0.012 0.000 0.210 133 L C 2.266 179.014 176.870 -0.203 0.000 1.073 133 L CA 1.917 56.611 54.840 -0.243 0.000 0.748 133 L CB -1.348 40.425 42.059 -0.477 0.000 0.891 133 L HN 0.469 nan 8.230 nan 0.000 0.431 134 N N -0.000 118.564 118.700 -0.227 0.000 2.142 134 N HA -0.121 4.612 4.740 -0.012 0.000 0.186 134 N C 1.786 177.023 175.510 -0.455 0.000 1.023 134 N CA 1.461 54.316 53.050 -0.325 0.000 0.852 134 N CB 0.047 38.291 38.487 -0.405 0.000 0.998 134 N HN 0.429 nan 8.380 nan 0.000 0.424 135 A N 1.678 124.191 122.820 -0.511 0.000 1.877 135 A HA -0.085 4.228 4.320 -0.012 0.000 0.216 135 A C 2.416 179.872 177.584 -0.213 0.000 1.186 135 A CA 0.959 52.746 52.037 -0.417 0.000 0.620 135 A CB -0.775 18.069 19.000 -0.259 0.000 0.822 135 A HN 0.176 nan 8.150 nan 0.000 0.443 136 L N -2.361 118.770 121.223 -0.153 0.000 2.017 136 L HA -0.207 4.126 4.340 -0.012 0.000 0.208 136 L C 2.610 179.460 176.870 -0.034 0.000 1.073 136 L CA 1.923 56.708 54.840 -0.091 0.000 0.745 136 L CB -0.638 41.363 42.059 -0.096 0.000 0.894 136 L HN 0.576 nan 8.230 nan 0.000 0.432 137 Y N -0.006 120.210 120.300 -0.139 0.000 2.181 137 Y HA -0.227 4.315 4.550 -0.013 0.000 0.288 137 Y C 2.379 178.262 175.900 -0.027 0.000 1.146 137 Y CA 1.588 59.639 58.100 -0.083 0.000 1.164 137 Y CB -0.205 38.194 38.460 -0.101 0.000 0.982 137 Y HN -0.159 nan 8.280 nan 0.000 0.515 138 V N 0.068 119.964 119.914 -0.029 0.000 2.358 138 V HA -0.288 3.825 4.120 -0.012 0.000 0.246 138 V C 2.622 178.682 176.094 -0.058 0.000 1.047 138 V CA 1.661 63.944 62.300 -0.027 0.000 1.035 138 V CB -1.457 30.294 31.823 -0.121 0.000 0.658 138 V HN 0.539 nan 8.190 nan 0.000 0.452 139 A N -0.124 122.643 122.820 -0.088 0.000 1.940 139 A HA -0.111 4.202 4.320 -0.012 0.000 0.219 139 A C 2.344 179.873 177.584 -0.091 0.000 1.176 139 A CA 2.186 54.183 52.037 -0.067 0.000 0.631 139 A CB -0.573 18.390 19.000 -0.061 0.000 0.814 139 A HN 0.569 nan 8.150 nan 0.000 0.446 140 A N -0.602 122.138 122.820 -0.134 0.000 1.903 140 A HA -0.026 4.287 4.320 -0.012 0.000 0.213 140 A C 1.910 179.354 177.584 -0.234 0.000 1.185 140 A CA 1.293 53.233 52.037 -0.161 0.000 0.628 140 A CB -0.241 18.670 19.000 -0.147 0.000 0.830 140 A HN 0.546 nan 8.150 nan 0.000 0.446 141 N N -1.953 116.537 118.700 -0.349 0.000 2.454 141 N HA 0.070 4.803 4.740 -0.012 0.000 0.177 141 N C -0.577 174.607 175.510 -0.543 0.000 1.049 141 N CA 0.650 53.404 53.050 -0.494 0.000 0.887 141 N CB 0.245 38.251 38.487 -0.802 0.000 1.095 141 N HN 0.494 nan 8.380 nan 0.000 0.446 142 Y N 1.874 122.053 120.300 -0.202 0.000 2.553 142 Y HA 0.332 4.875 4.550 -0.012 0.000 0.369 142 Y C -2.201 173.646 175.900 -0.090 0.000 0.964 142 Y CA -2.105 55.927 58.100 -0.114 0.000 1.156 142 Y CB 0.637 39.048 38.460 -0.082 0.000 1.218 142 Y HN -0.045 nan 8.280 nan 0.000 0.630 143 P HA 0.117 nan 4.420 nan 0.000 0.267 143 P C -0.285 177.022 177.300 0.012 0.000 1.205 143 P CA 0.553 63.648 63.100 -0.009 0.000 0.765 143 P CB 1.612 33.287 31.700 -0.042 0.000 0.828 144 I N 3.318 123.900 120.570 0.019 0.000 2.468 144 I HA 0.189 4.352 4.170 -0.012 0.000 0.285 144 I C 0.363 176.486 176.117 0.010 0.000 1.039 144 I CA -0.707 60.602 61.300 0.014 0.000 1.074 144 I CB 1.513 39.528 38.000 0.024 0.000 1.228 144 I HN 0.101 nan 8.210 nan 0.000 0.436 145 N N 6.851 125.543 118.700 -0.013 0.000 3.210 145 N HA 0.168 4.901 4.740 -0.012 0.000 0.314 145 N C -0.532 174.967 175.510 -0.019 0.000 1.291 145 N CA 0.225 53.270 53.050 -0.010 0.000 1.202 145 N CB -0.023 38.435 38.487 -0.049 0.000 1.475 145 N HN 0.638 nan 8.380 nan 0.000 0.554 146 E N -1.121 119.078 120.200 -0.002 0.000 2.446 146 E HA 0.369 4.712 4.350 -0.012 0.000 0.276 146 E C -0.856 175.736 176.600 -0.013 0.000 0.969 146 E CA -0.927 55.460 56.400 -0.023 0.000 0.800 146 E CB 1.992 31.674 29.700 -0.031 0.000 1.341 146 E HN -0.160 nan 8.360 nan 0.000 0.460 147 V N 2.018 121.901 119.914 -0.053 0.000 2.408 147 V HA 0.244 4.356 4.120 -0.012 0.000 0.267 147 V C 0.212 176.277 176.094 -0.048 0.000 1.047 147 V CA 0.001 62.270 62.300 -0.053 0.000 0.937 147 V CB 0.485 32.242 31.823 -0.110 0.000 0.999 147 V HN 0.774 nan 8.190 nan 0.000 0.472 148 T N 3.343 117.892 114.554 -0.008 0.000 2.940 148 T HA 0.802 5.145 4.350 -0.012 0.000 0.288 148 T C -0.743 173.970 174.700 0.021 0.000 1.045 148 T CA -0.831 61.279 62.100 0.017 0.000 1.018 148 T CB 2.128 71.025 68.868 0.047 0.000 1.151 148 T HN 0.434 nan 8.240 nan 0.000 0.529 149 L N 1.330 122.587 121.223 0.056 0.000 2.381 149 L HA 0.733 5.066 4.340 -0.012 0.000 0.274 149 L C -1.765 175.192 176.870 0.144 0.000 0.988 149 L CA -1.133 53.725 54.840 0.030 0.000 0.824 149 L CB 1.508 43.510 42.059 -0.095 0.000 1.263 149 L HN 0.794 nan 8.230 nan 0.000 0.410 150 F N 5.808 125.753 119.950 -0.007 0.000 2.411 150 F HA 0.683 5.203 4.527 -0.012 0.000 0.352 150 F C -1.288 174.596 175.800 0.141 0.000 1.123 150 F CA -0.431 57.575 58.000 0.009 0.000 1.044 150 F CB 1.098 40.080 39.000 -0.030 0.000 1.135 150 F HN 0.398 nan 8.300 nan 0.000 0.461 151 F N 3.911 123.486 119.950 -0.625 0.000 2.725 151 F HA 0.199 4.721 4.527 -0.010 0.000 0.309 151 F C -0.088 175.506 175.800 -0.343 0.000 1.132 151 F CA -1.172 56.623 58.000 -0.342 0.000 0.957 151 F CB 1.394 40.388 39.000 -0.010 0.000 1.286 151 F HN 0.581 nan 8.300 nan 0.000 0.440 152 N N 2.653 121.165 118.700 -0.314 0.000 2.721 152 N HA -0.314 4.419 4.740 -0.012 0.000 0.249 152 N C -0.329 175.000 175.510 -0.301 0.000 1.072 152 N CA 0.941 53.897 53.050 -0.157 0.000 0.710 152 N CB -1.387 37.188 38.487 0.148 0.000 0.993 152 N HN 0.765 nan 8.380 nan 0.000 0.547 153 N N -1.911 116.464 118.700 -0.542 0.000 2.714 153 N HA -0.253 4.479 4.740 -0.012 0.000 0.250 153 N C -0.748 174.481 175.510 -0.469 0.000 1.117 153 N CA 1.038 53.816 53.050 -0.454 0.000 0.719 153 N CB -0.402 37.976 38.487 -0.182 0.000 1.081 153 N HN 0.507 nan 8.380 nan 0.000 0.557 154 R N 0.106 120.150 120.500 -0.760 0.000 2.686 154 R HA 0.580 4.913 4.340 -0.012 0.000 0.283 154 R C -1.270 174.596 176.300 -0.723 0.000 0.978 154 R CA -0.912 54.791 56.100 -0.661 0.000 0.897 154 R CB 1.723 31.531 30.300 -0.820 0.000 1.192 154 R HN 0.018 nan 8.270 nan 0.000 0.457 155 L N 3.524 124.544 121.223 -0.338 0.000 2.277 155 L HA 0.421 4.753 4.340 -0.012 0.000 0.284 155 L C -1.515 175.242 176.870 -0.189 0.000 1.028 155 L CA -0.250 54.554 54.840 -0.061 0.000 0.835 155 L CB 0.386 42.528 42.059 0.139 0.000 1.215 155 L HN 0.463 nan 8.230 nan 0.000 0.425 156 Y N 2.944 123.261 120.300 0.028 0.000 2.453 156 Y HA 0.503 5.047 4.550 -0.011 0.000 0.326 156 Y C 0.468 176.358 175.900 -0.016 0.000 1.186 156 Y CA -0.712 57.387 58.100 -0.001 0.000 1.200 156 Y CB 0.751 39.201 38.460 -0.016 0.000 1.247 156 Y HN 0.494 nan 8.280 nan 0.000 0.482 157 R N 0.645 121.239 120.500 0.158 0.000 2.401 157 R HA 0.171 4.504 4.340 -0.012 0.000 0.299 157 R C 1.220 177.525 176.300 0.008 0.000 1.064 157 R CA 0.542 56.670 56.100 0.046 0.000 1.000 157 R CB 0.315 30.624 30.300 0.015 0.000 0.973 157 R HN 1.028 nan 8.270 nan 0.000 0.438 158 G N 3.739 112.513 108.800 -0.043 0.000 2.513 158 G HA2 -0.395 3.557 3.960 -0.012 0.000 0.219 158 G HA3 -0.395 3.557 3.960 -0.012 0.000 0.219 158 G C 0.869 175.685 174.900 -0.140 0.000 1.160 158 G CA 1.099 46.140 45.100 -0.098 0.000 0.767 158 G HN 0.859 nan 8.290 nan 0.000 0.571 159 N N -0.418 118.179 118.700 -0.173 0.000 2.485 159 N HA 0.077 4.810 4.740 -0.012 0.000 0.199 159 N C 1.408 176.860 175.510 -0.097 0.000 1.236 159 N CA 0.099 53.045 53.050 -0.172 0.000 0.852 159 N CB 0.202 38.506 38.487 -0.304 0.000 1.018 159 N HN 0.171 nan 8.380 nan 0.000 0.457 160 R N -0.570 119.879 120.500 -0.086 0.000 2.509 160 R HA 0.143 4.476 4.340 -0.012 0.000 0.297 160 R C 0.074 176.306 176.300 -0.112 0.000 0.951 160 R CA 0.282 56.341 56.100 -0.069 0.000 1.103 160 R CB 0.165 30.445 30.300 -0.033 0.000 1.283 160 R HN 0.466 nan 8.270 nan 0.000 0.534 161 T N -1.594 112.879 114.554 -0.134 0.000 2.934 161 T HA 0.509 4.852 4.350 -0.012 0.000 0.283 161 T C 0.112 174.739 174.700 -0.121 0.000 1.005 161 T CA -0.409 61.592 62.100 -0.166 0.000 1.041 161 T CB 2.568 71.347 68.868 -0.147 0.000 1.042 161 T HN -0.076 nan 8.240 nan 0.000 0.505 162 T N 0.195 114.701 114.554 -0.079 0.000 2.982 162 T HA 0.386 4.729 4.350 -0.012 0.000 0.321 162 T C -1.265 173.366 174.700 -0.114 0.000 1.229 162 T CA -0.885 61.159 62.100 -0.093 0.000 1.044 162 T CB 1.531 70.319 68.868 -0.134 0.000 1.184 162 T HN 0.881 nan 8.240 nan 0.000 0.477 163 K N 3.202 123.443 120.400 -0.265 0.000 2.338 163 K HA 0.561 4.874 4.320 -0.012 0.000 0.290 163 K C 0.974 177.316 176.600 -0.429 0.000 1.069 163 K CA 0.026 55.855 56.287 -0.763 0.000 0.941 163 K CB 0.359 32.428 32.500 -0.719 0.000 1.023 163 K HN 0.633 nan 8.250 nan 0.000 0.477 164 A N 3.944 126.539 122.820 -0.374 0.000 2.081 164 A HA 0.003 4.316 4.320 -0.012 0.000 0.214 164 A C 0.171 177.689 177.584 -0.110 0.000 1.158 164 A CA 0.792 52.725 52.037 -0.173 0.000 0.724 164 A CB -0.115 18.835 19.000 -0.082 0.000 0.826 164 A HN 0.877 nan 8.150 nan 0.000 0.463 165 H N -4.147 114.736 119.070 -0.311 0.000 3.046 165 H HA 0.612 5.165 4.556 -0.006 0.000 0.361 165 H C -0.053 175.036 175.328 -0.399 0.000 1.235 165 H CA 0.075 55.905 56.048 -0.362 0.000 1.146 165 H CB 1.872 31.349 29.762 -0.474 0.000 1.859 165 H HN 0.007 nan 8.280 nan 0.000 0.548 166 A N 2.566 125.020 122.820 -0.609 0.000 2.377 166 A HA 0.126 4.439 4.320 -0.012 0.000 0.174 166 A C -0.150 177.241 177.584 -0.321 0.000 1.663 166 A CA 0.258 52.084 52.037 -0.351 0.000 1.219 166 A CB 0.121 18.960 19.000 -0.268 0.000 1.499 166 A HN 0.602 nan 8.150 nan 0.000 0.481 167 D N 0.428 120.501 120.400 -0.546 0.000 2.348 167 D HA 0.423 5.056 4.640 -0.012 0.000 0.259 167 D C 1.347 177.590 176.300 -0.096 0.000 1.296 167 D CA 1.734 55.557 54.000 -0.295 0.000 0.931 167 D CB 0.095 40.697 40.800 -0.329 0.000 1.067 167 D HN 0.806 nan 8.370 nan 0.000 0.503 168 G N 3.310 112.120 108.800 0.017 0.000 2.579 168 G HA2 -0.226 3.726 3.960 -0.012 0.000 0.222 168 G HA3 -0.226 3.726 3.960 -0.012 0.000 0.222 168 G C 0.217 175.284 174.900 0.277 0.000 1.201 168 G CA 0.413 45.608 45.100 0.157 0.000 0.710 168 G HN 0.824 nan 8.290 nan 0.000 0.516 169 F N 0.179 120.251 119.950 0.202 0.000 2.619 169 F HA 0.785 5.309 4.527 -0.005 0.000 0.308 169 F C -1.302 174.636 175.800 0.230 0.000 1.097 169 F CA -1.782 56.328 58.000 0.184 0.000 0.953 169 F CB 1.049 40.119 39.000 0.117 0.000 1.287 169 F HN -0.064 nan 8.300 nan 0.000 0.446 170 D N 1.986 122.601 120.400 0.359 0.000 2.255 170 D HA 0.680 5.312 4.640 -0.012 0.000 0.249 170 D C -0.679 175.846 176.300 0.375 0.000 1.078 170 D CA 0.142 54.264 54.000 0.203 0.000 0.896 170 D CB 1.864 42.797 40.800 0.221 0.000 1.194 170 D HN 0.997 nan 8.370 nan 0.000 0.429 171 A N 1.720 124.577 122.820 0.060 0.000 2.566 171 A HA 0.628 4.941 4.320 -0.012 0.000 0.297 171 A C -1.565 175.897 177.584 -0.203 0.000 1.059 171 A CA -0.697 51.453 52.037 0.189 0.000 0.691 171 A CB 0.839 20.042 19.000 0.340 0.000 1.282 171 A HN 0.370 nan 8.150 nan 0.000 0.401 172 F N 0.655 120.644 119.950 0.065 0.000 2.538 172 F HA 0.816 5.338 4.527 -0.009 0.000 0.325 172 F C 0.660 176.364 175.800 -0.160 0.000 1.066 172 F CA 0.098 58.043 58.000 -0.092 0.000 0.946 172 F CB 2.540 41.470 39.000 -0.117 0.000 1.199 172 F HN 0.887 nan 8.300 nan 0.000 0.473 173 A N 0.776 123.499 122.820 -0.163 0.000 2.515 173 A HA 0.676 4.989 4.320 -0.012 0.000 0.296 173 A C -1.077 176.222 177.584 -0.475 0.000 1.094 173 A CA -0.635 51.223 52.037 -0.299 0.000 0.718 173 A CB 1.675 20.604 19.000 -0.118 0.000 1.307 173 A HN 0.561 nan 8.150 nan 0.000 0.408 174 S N 1.646 117.080 115.700 -0.442 0.000 2.130 174 S HA 0.458 4.921 4.470 -0.012 0.000 0.165 174 S C -1.658 172.881 174.600 -0.101 0.000 1.677 174 S CA -1.302 56.731 58.200 -0.280 0.000 1.227 174 S CB 0.369 63.446 63.200 -0.204 0.000 1.115 174 S HN 0.473 nan 8.310 nan 0.000 0.452 175 P HA -0.102 nan 4.420 nan 0.000 0.217 175 P C 0.408 177.701 177.300 -0.012 0.000 1.151 175 P CA 1.371 64.449 63.100 -0.037 0.000 0.849 175 P CB 0.052 31.730 31.700 -0.038 0.000 0.787 176 N N -1.098 117.595 118.700 -0.012 0.000 2.204 176 N HA 0.224 4.956 4.740 -0.012 0.000 0.219 176 N C -0.002 175.517 175.510 0.015 0.000 1.151 176 N CA -0.056 52.996 53.050 0.004 0.000 0.867 176 N CB 0.906 39.394 38.487 0.002 0.000 1.043 176 N HN 0.170 nan 8.380 nan 0.000 0.516 177 L N 0.423 121.660 121.223 0.023 0.000 2.549 177 L HA 0.491 4.824 4.340 -0.012 0.000 0.259 177 L C -2.767 174.147 176.870 0.073 0.000 0.934 177 L CA -1.377 53.488 54.840 0.041 0.000 0.865 177 L CB 2.507 44.588 42.059 0.038 0.000 1.352 177 L HN -0.204 nan 8.230 nan 0.000 0.410 178 P HA 0.343 nan 4.420 nan 0.000 0.273 178 P C -2.644 174.731 177.300 0.125 0.000 1.250 178 P CA -0.921 62.234 63.100 0.092 0.000 0.793 178 P CB -0.112 31.622 31.700 0.056 0.000 1.011 179 P HA 0.141 nan 4.420 nan 0.000 0.273 179 P C 0.476 177.792 177.300 0.026 0.000 1.250 179 P CA 0.083 63.221 63.100 0.063 0.000 0.793 179 P CB 0.369 31.996 31.700 -0.122 0.000 1.011 180 L N -0.453 120.776 121.223 0.010 0.000 2.416 180 L HA 0.283 4.616 4.340 -0.012 0.000 0.216 180 L C 0.948 177.814 176.870 -0.006 0.000 1.098 180 L CA 0.567 55.416 54.840 0.014 0.000 0.840 180 L CB -0.081 41.993 42.059 0.025 0.000 0.981 180 L HN 0.273 nan 8.230 nan 0.000 0.462 181 L N -0.554 120.647 121.223 -0.036 0.000 2.506 181 L HA 0.423 4.755 4.340 -0.012 0.000 0.257 181 L C -1.580 175.244 176.870 -0.077 0.000 0.964 181 L CA -0.467 54.343 54.840 -0.050 0.000 0.836 181 L CB 2.781 44.816 42.059 -0.041 0.000 1.384 181 L HN -0.103 nan 8.230 nan 0.000 0.410 182 E N 2.876 123.029 120.200 -0.078 0.000 2.187 182 E HA 0.599 4.941 4.350 -0.012 0.000 0.268 182 E C -0.775 175.791 176.600 -0.057 0.000 0.896 182 E CA -0.658 55.695 56.400 -0.078 0.000 0.766 182 E CB 2.094 31.753 29.700 -0.068 0.000 1.142 182 E HN 0.630 nan 8.360 nan 0.000 0.408 183 A N 3.169 125.985 122.820 -0.008 0.000 3.232 183 A HA 0.498 4.811 4.320 -0.012 0.000 0.312 183 A C 0.411 177.984 177.584 -0.019 0.000 1.185 183 A CA -0.270 51.780 52.037 0.021 0.000 1.011 183 A CB 0.039 19.171 19.000 0.220 0.000 1.096 183 A HN 0.658 nan 8.150 nan 0.000 0.543 184 G N -0.166 108.604 108.800 -0.049 0.000 2.714 184 G HA2 0.373 4.325 3.960 -0.012 0.000 0.197 184 G HA3 0.373 4.325 3.960 -0.012 0.000 0.197 184 G C 1.056 175.899 174.900 -0.095 0.000 1.449 184 G CA 0.005 45.067 45.100 -0.063 0.000 1.065 184 G HN 0.354 nan 8.290 nan 0.000 0.575 185 I N -0.352 120.147 120.570 -0.118 0.000 2.151 185 I HA -0.098 4.065 4.170 -0.012 0.000 0.243 185 I C 0.534 176.440 176.117 -0.351 0.000 1.080 185 I CA 1.159 62.320 61.300 -0.231 0.000 1.339 185 I CB -0.112 37.752 38.000 -0.226 0.000 1.039 185 I HN 0.201 nan 8.210 nan 0.000 0.409 186 H N 1.062 120.102 119.070 -0.050 0.000 2.505 186 H HA 0.345 4.894 4.556 -0.012 0.000 0.338 186 H C -0.140 175.144 175.328 -0.074 0.000 1.057 186 H CA -1.035 54.988 56.048 -0.042 0.000 1.202 186 H CB 1.227 30.977 29.762 -0.019 0.000 1.466 186 H HN -0.092 nan 8.280 nan 0.000 0.499 187 I N 2.936 123.503 120.570 -0.004 0.000 2.668 187 I HA -0.006 4.157 4.170 -0.012 0.000 0.285 187 I C 0.921 176.920 176.117 -0.197 0.000 1.168 187 I CA 0.670 61.846 61.300 -0.206 0.000 1.424 187 I CB -0.009 37.667 38.000 -0.540 0.000 1.377 187 I HN 0.392 nan 8.210 nan 0.000 0.560 188 R N 6.746 127.147 120.500 -0.165 0.000 2.502 188 R HA 0.356 4.689 4.340 -0.012 0.000 0.300 188 R C -0.557 175.694 176.300 -0.083 0.000 0.984 188 R CA -0.828 55.221 56.100 -0.084 0.000 0.882 188 R CB 1.521 31.804 30.300 -0.028 0.000 1.180 188 R HN 0.664 nan 8.270 nan 0.000 0.444 189 R N 5.458 125.938 120.500 -0.032 0.000 2.265 189 R HA 0.288 4.621 4.340 -0.012 0.000 0.314 189 R C -0.340 175.966 176.300 0.011 0.000 1.053 189 R CA -0.325 55.777 56.100 0.003 0.000 0.931 189 R CB 0.630 30.975 30.300 0.075 0.000 1.024 189 R HN 0.538 nan 8.270 nan 0.000 0.457 190 L N 3.028 124.254 121.223 0.005 0.000 2.468 190 L HA 0.173 4.505 4.340 -0.012 0.000 0.254 190 L C 1.089 177.970 176.870 0.020 0.000 1.171 190 L CA -0.676 54.170 54.840 0.010 0.000 0.809 190 L CB 0.648 42.711 42.059 0.007 0.000 1.155 190 L HN 0.777 nan 8.230 nan 0.000 0.473 191 N N -1.245 117.467 118.700 0.020 0.000 2.375 191 N HA -0.028 4.705 4.740 -0.012 0.000 0.220 191 N C -0.099 175.425 175.510 0.024 0.000 1.170 191 N CA -0.271 52.793 53.050 0.022 0.000 0.833 191 N CB -0.617 37.882 38.487 0.020 0.000 1.069 191 N HN 0.415 nan 8.380 nan 0.000 0.479 192 T N 3.720 118.290 114.554 0.026 0.000 2.817 192 T HA 0.112 4.455 4.350 -0.012 0.000 0.295 192 T C -2.253 172.465 174.700 0.030 0.000 0.958 192 T CA -0.749 61.368 62.100 0.029 0.000 1.157 192 T CB 0.567 69.454 68.868 0.033 0.000 0.898 192 T HN 0.293 nan 8.240 nan 0.000 0.536 193 P HA 0.153 nan 4.420 nan 0.000 0.262 193 P C -2.499 174.824 177.300 0.038 0.000 1.182 193 P CA -1.144 61.977 63.100 0.034 0.000 0.761 193 P CB -0.412 31.307 31.700 0.032 0.000 0.795 194 P HA 0.076 nan 4.420 nan 0.000 0.267 194 P C 0.019 177.360 177.300 0.068 0.000 1.200 194 P CA 0.134 63.266 63.100 0.052 0.000 0.772 194 P CB 0.315 32.054 31.700 0.065 0.000 0.855 195 A N 4.644 127.499 122.820 0.058 0.000 2.406 195 A HA 0.368 4.681 4.320 -0.012 0.000 0.243 195 A C -1.895 175.768 177.584 0.131 0.000 1.082 195 A CA -0.877 51.196 52.037 0.060 0.000 0.786 195 A CB -1.131 17.880 19.000 0.018 0.000 1.029 195 A HN 0.450 nan 8.150 nan 0.000 0.495 196 P HA 0.292 nan 4.420 nan 0.000 0.275 196 P C -0.927 176.459 177.300 0.143 0.000 1.228 196 P CA 0.461 63.611 63.100 0.083 0.000 0.786 196 P CB 0.675 32.394 31.700 0.033 0.000 0.927 197 H N -0.799 118.282 119.070 0.018 0.000 3.017 197 H HA 0.606 5.155 4.556 -0.012 0.000 0.346 197 H C -0.627 174.718 175.328 0.028 0.000 1.286 197 H CA -0.952 55.108 56.048 0.021 0.000 1.120 197 H CB 0.837 30.610 29.762 0.018 0.000 1.860 197 H HN 0.533 nan 8.280 nan 0.000 0.542 198 G N -0.365 108.496 108.800 0.101 0.000 2.557 198 G HA2 0.273 4.226 3.960 -0.012 0.000 0.302 198 G HA3 0.273 4.226 3.960 -0.012 0.000 0.302 198 G C 0.169 175.130 174.900 0.102 0.000 1.311 198 G CA -0.443 44.684 45.100 0.044 0.000 1.030 198 G HN 0.592 nan 8.290 nan 0.000 0.509 199 E N -0.468 119.772 120.200 0.067 0.000 2.413 199 E HA 0.122 4.465 4.350 -0.012 0.000 0.203 199 E C 1.753 178.397 176.600 0.074 0.000 0.957 199 E CA 0.302 56.752 56.400 0.082 0.000 0.950 199 E CB 0.254 29.982 29.700 0.047 0.000 0.957 199 E HN 0.445 nan 8.360 nan 0.000 0.497 200 G N 1.993 110.828 108.800 0.058 0.000 2.479 200 G HA2 0.040 3.993 3.960 -0.012 0.000 0.275 200 G HA3 0.040 3.993 3.960 -0.012 0.000 0.275 200 G C 0.297 175.225 174.900 0.047 0.000 1.421 200 G CA -0.259 44.868 45.100 0.046 0.000 1.059 200 G HN 0.141 nan 8.290 nan 0.000 0.535 201 E N -1.403 118.815 120.200 0.031 0.000 2.322 201 E HA 0.382 4.725 4.350 -0.012 0.000 0.257 201 E C -0.260 176.327 176.600 -0.022 0.000 1.155 201 E CA -0.987 55.430 56.400 0.028 0.000 0.936 201 E CB 0.847 30.564 29.700 0.028 0.000 1.130 201 E HN 0.253 nan 8.360 nan 0.000 0.465 202 L N 1.295 122.470 121.223 -0.081 0.000 2.540 202 L HA 0.139 4.472 4.340 -0.012 0.000 0.276 202 L C -0.792 175.959 176.870 -0.197 0.000 1.212 202 L CA 0.847 55.557 54.840 -0.216 0.000 0.893 202 L CB -0.014 41.703 42.059 -0.571 0.000 1.138 202 L HN 0.461 nan 8.230 nan 0.000 0.491 203 I N 5.713 126.167 120.570 -0.194 0.000 2.389 203 I HA 0.315 4.478 4.170 -0.012 0.000 0.288 203 I C -0.863 175.058 176.117 -0.327 0.000 0.999 203 I CA -0.783 60.368 61.300 -0.249 0.000 1.129 203 I CB 1.797 39.648 38.000 -0.249 0.000 1.288 203 I HN 0.224 nan 8.210 nan 0.000 0.444 204 V N 5.763 125.501 119.914 -0.293 0.000 2.328 204 V HA 0.289 4.402 4.120 -0.012 0.000 0.278 204 V C -0.304 175.690 176.094 -0.167 0.000 1.021 204 V CA -0.645 61.536 62.300 -0.198 0.000 0.838 204 V CB 0.685 32.435 31.823 -0.120 0.000 0.999 204 V HN 0.610 nan 8.190 nan 0.000 0.447 205 H N 6.009 125.137 119.070 0.098 0.000 2.525 205 H HA 0.392 4.941 4.556 -0.012 0.000 0.339 205 H C -2.123 173.304 175.328 0.165 0.000 1.109 205 H CA -1.367 54.782 56.048 0.168 0.000 1.352 205 H CB 1.227 31.195 29.762 0.344 0.000 1.461 205 H HN 0.473 nan 8.280 nan 0.000 0.533 206 P HA 0.237 nan 4.420 nan 0.000 0.276 206 P C -0.714 176.725 177.300 0.232 0.000 1.252 206 P CA -0.264 62.954 63.100 0.197 0.000 0.802 206 P CB 1.740 33.520 31.700 0.134 0.000 1.035 207 I N 0.221 120.915 120.570 0.207 0.000 2.752 207 I HA 0.427 4.590 4.170 -0.012 0.000 0.295 207 I C -0.782 175.435 176.117 0.167 0.000 1.219 207 I CA -0.156 61.292 61.300 0.246 0.000 1.030 207 I CB 2.342 40.569 38.000 0.379 0.000 1.259 207 I HN 0.527 nan 8.210 nan 0.000 0.423 208 T N 2.887 117.536 114.554 0.159 0.000 2.883 208 T HA 0.649 4.992 4.350 -0.012 0.000 0.296 208 T C -2.940 171.839 174.700 0.132 0.000 1.117 208 T CA -2.113 60.038 62.100 0.084 0.000 1.006 208 T CB 1.828 70.723 68.868 0.045 0.000 1.191 208 T HN 0.158 nan 8.240 nan 0.000 0.508 209 P HA 0.271 nan 4.420 nan 0.000 0.266 209 P C -0.765 176.567 177.300 0.054 0.000 1.195 209 P CA -0.108 63.047 63.100 0.091 0.000 0.768 209 P CB 0.320 32.012 31.700 -0.014 0.000 0.838 210 Q N 2.870 122.649 119.800 -0.036 0.000 2.372 210 Q HA 0.356 4.689 4.340 -0.012 0.000 0.273 210 Q C -2.489 173.404 176.000 -0.179 0.000 1.078 210 Q CA -2.055 53.617 55.803 -0.219 0.000 0.806 210 Q CB 1.949 30.413 28.738 -0.456 0.000 1.332 210 Q HN 0.312 nan 8.270 nan 0.000 0.435 211 P HA 0.328 nan 4.420 nan 0.000 0.273 211 P C -0.629 176.625 177.300 -0.077 0.000 1.428 211 P CA 0.173 63.233 63.100 -0.068 0.000 0.995 211 P CB 0.066 31.739 31.700 -0.045 0.000 1.286 212 I N 1.957 122.490 120.570 -0.063 0.000 2.608 212 I HA 0.530 4.693 4.170 -0.012 0.000 0.295 212 I C 0.719 176.822 176.117 -0.023 0.000 1.049 212 I CA -0.858 60.414 61.300 -0.047 0.000 1.063 212 I CB 2.592 40.564 38.000 -0.046 0.000 1.248 212 I HN 0.220 nan 8.210 nan 0.000 0.424 213 G N 4.357 113.135 108.800 -0.036 0.000 2.388 213 G HA2 0.634 4.586 3.960 -0.012 0.000 0.330 213 G HA3 0.634 4.586 3.960 -0.012 0.000 0.330 213 G C -1.108 173.745 174.900 -0.079 0.000 1.142 213 G CA -0.386 44.667 45.100 -0.077 0.000 0.908 213 G HN 0.334 nan 8.290 nan 0.000 0.473 214 V N 2.594 122.446 119.914 -0.105 0.000 2.409 214 V HA 0.573 4.686 4.120 -0.012 0.000 0.290 214 V C 0.046 176.055 176.094 -0.141 0.000 1.017 214 V CA -0.634 61.624 62.300 -0.070 0.000 0.841 214 V CB 1.000 32.824 31.823 0.002 0.000 1.003 214 V HN 0.910 nan 8.190 nan 0.000 0.426 215 V N 1.736 121.562 119.914 -0.147 0.000 3.040 215 V HA 0.826 4.939 4.120 -0.012 0.000 0.312 215 V C -0.327 175.750 176.094 -0.029 0.000 1.115 215 V CA -0.486 61.710 62.300 -0.174 0.000 0.998 215 V CB 2.457 34.033 31.823 -0.410 0.000 1.042 215 V HN 0.626 nan 8.190 nan 0.000 0.433 216 T N 4.751 119.329 114.554 0.040 0.000 2.779 216 T HA 0.619 4.962 4.350 -0.012 0.000 0.280 216 T C -0.244 174.548 174.700 0.154 0.000 0.987 216 T CA -0.268 61.884 62.100 0.087 0.000 0.966 216 T CB 0.979 69.908 68.868 0.101 0.000 0.933 216 T HN 0.596 nan 8.240 nan 0.000 0.442 217 I N 4.425 125.012 120.570 0.029 0.000 2.575 217 I HA 0.328 4.490 4.170 -0.012 0.000 0.285 217 I C -0.016 176.120 176.117 0.033 0.000 1.085 217 I CA -0.595 60.641 61.300 -0.106 0.000 1.403 217 I CB 0.004 37.792 38.000 -0.352 0.000 1.409 217 I HN 0.716 nan 8.210 nan 0.000 0.557 218 Y N 3.963 124.286 120.300 0.038 0.000 2.625 218 Y HA 0.667 5.214 4.550 -0.005 0.000 0.338 218 Y C -2.962 173.026 175.900 0.147 0.000 1.123 218 Y CA -3.215 54.988 58.100 0.172 0.000 1.046 218 Y CB 0.280 38.805 38.460 0.108 0.000 1.299 218 Y HN 0.310 nan 8.280 nan 0.000 0.464 219 P HA 0.182 nan 4.420 nan 0.000 0.260 219 P C 0.694 178.042 177.300 0.079 0.000 1.185 219 P CA 2.292 65.472 63.100 0.133 0.000 0.763 219 P CB 0.514 32.270 31.700 0.095 0.000 0.776 220 G N 3.439 112.202 108.800 -0.061 0.000 2.148 220 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.254 220 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.254 220 G C 0.314 175.109 174.900 -0.176 0.000 0.981 220 G CA -0.276 44.781 45.100 -0.072 0.000 0.670 220 G HN 0.644 nan 8.290 nan 0.000 0.528 221 I N 2.107 122.382 120.570 -0.491 0.000 2.828 221 I HA 0.268 4.430 4.170 -0.012 0.000 0.292 221 I C 1.139 177.097 176.117 -0.264 0.000 1.206 221 I CA 0.613 61.526 61.300 -0.644 0.000 1.420 221 I CB 0.483 37.900 38.000 -0.972 0.000 1.368 221 I HN 0.319 nan 8.210 nan 0.000 0.556 222 S N 5.556 121.180 115.700 -0.126 0.000 2.562 222 S HA 0.239 4.701 4.470 -0.012 0.000 0.281 222 S C 1.248 175.831 174.600 -0.027 0.000 1.333 222 S CA 0.027 58.195 58.200 -0.053 0.000 1.052 222 S CB 1.505 64.687 63.200 -0.031 0.000 0.884 222 S HN 0.812 nan 8.310 nan 0.000 0.506 223 A N 3.996 126.826 122.820 0.016 0.000 2.015 223 A HA -0.033 4.280 4.320 -0.012 0.000 0.219 223 A C 1.745 179.305 177.584 -0.040 0.000 1.163 223 A CA 1.630 53.685 52.037 0.031 0.000 0.646 223 A CB -0.690 18.331 19.000 0.036 0.000 0.806 223 A HN 0.884 nan 8.150 nan 0.000 0.448 224 D N -0.298 120.069 120.400 -0.054 0.000 2.117 224 D HA -0.094 4.538 4.640 -0.012 0.000 0.198 224 D C 2.043 178.254 176.300 -0.147 0.000 0.982 224 D CA 1.364 55.319 54.000 -0.076 0.000 0.828 224 D CB -0.363 40.405 40.800 -0.054 0.000 0.967 224 D HN 0.212 nan 8.370 nan 0.000 0.464 225 V N 0.495 120.286 119.914 -0.204 0.000 2.358 225 V HA -0.174 3.939 4.120 -0.012 0.000 0.246 225 V C 2.588 178.220 176.094 -0.770 0.000 1.047 225 V CA 0.934 62.982 62.300 -0.419 0.000 1.035 225 V CB -0.313 31.309 31.823 -0.335 0.000 0.658 225 V HN 0.057 nan 8.190 nan 0.000 0.452 226 V N 0.289 119.920 119.914 -0.473 0.000 2.407 226 V HA -0.268 3.845 4.120 -0.012 0.000 0.248 226 V C 2.555 178.550 176.094 -0.166 0.000 1.055 226 V CA 2.355 64.474 62.300 -0.302 0.000 1.049 226 V CB -0.838 30.995 31.823 0.017 0.000 0.662 226 V HN 0.554 nan 8.190 nan 0.000 0.455 227 R N 0.579 120.994 120.500 -0.141 0.000 2.091 227 R HA -0.193 4.139 4.340 -0.012 0.000 0.238 227 R C 2.156 178.423 176.300 -0.055 0.000 1.136 227 R CA 2.041 58.096 56.100 -0.075 0.000 0.959 227 R CB -0.315 29.947 30.300 -0.064 0.000 0.856 227 R HN 0.499 nan 8.270 nan 0.000 0.437 228 N N 0.063 118.693 118.700 -0.116 0.000 2.166 228 N HA -0.149 4.584 4.740 -0.012 0.000 0.186 228 N C 1.437 177.012 175.510 0.109 0.000 1.019 228 N CA 1.196 54.222 53.050 -0.040 0.000 0.856 228 N CB -0.357 38.081 38.487 -0.082 0.000 0.993 228 N HN 0.181 nan 8.380 nan 0.000 0.426 229 F N 0.783 120.744 119.950 0.018 0.000 2.216 229 F HA 0.004 4.522 4.527 -0.015 0.000 0.300 229 F C 1.885 177.685 175.800 0.001 0.000 1.085 229 F CA 0.449 58.459 58.000 0.016 0.000 1.326 229 F CB -0.772 38.243 39.000 0.026 0.000 1.027 229 F HN -0.002 nan 8.300 nan 0.000 0.497 230 L N -0.733 120.598 121.223 0.180 0.000 2.628 230 L HA 0.115 4.448 4.340 -0.012 0.000 0.229 230 L C 0.981 177.878 176.870 0.045 0.000 1.137 230 L CA -0.103 54.788 54.840 0.085 0.000 0.909 230 L CB -0.233 41.853 42.059 0.045 0.000 1.137 230 L HN -0.182 nan 8.230 nan 0.000 0.470 231 R N 0.811 121.341 120.500 0.051 0.000 2.694 231 R HA 0.126 4.459 4.340 -0.012 0.000 0.268 231 R C 0.205 176.518 176.300 0.022 0.000 1.061 231 R CA -0.468 55.649 56.100 0.028 0.000 1.133 231 R CB 0.426 30.744 30.300 0.029 0.000 1.020 231 R HN 0.103 nan 8.270 nan 0.000 0.475 232 Q N 2.355 122.161 119.800 0.009 0.000 2.428 232 Q HA -0.003 4.330 4.340 -0.012 0.000 0.276 232 Q C -1.290 174.714 176.000 0.007 0.000 1.059 232 Q CA -0.499 55.306 55.803 0.003 0.000 0.923 232 Q CB 0.217 28.954 28.738 -0.002 0.000 1.283 232 Q HN 0.453 nan 8.270 nan 0.000 0.447 233 P HA 0.059 nan 4.420 nan 0.000 0.257 233 P C -0.094 177.197 177.300 -0.014 0.000 1.325 233 P CA -0.010 63.085 63.100 -0.009 0.000 0.850 233 P CB 0.277 31.970 31.700 -0.012 0.000 1.324 234 V N 1.639 121.549 119.914 -0.006 0.000 2.625 234 V HA -0.130 3.983 4.120 -0.012 0.000 0.305 234 V C 1.676 177.755 176.094 -0.024 0.000 1.055 234 V CA 1.141 63.434 62.300 -0.012 0.000 1.209 234 V CB -0.069 31.759 31.823 0.009 0.000 0.877 234 V HN 0.193 nan 8.190 nan 0.000 0.489 235 K N 2.967 123.343 120.400 -0.041 0.000 2.370 235 K HA 0.518 4.830 4.320 -0.012 0.000 0.194 235 K C 0.320 176.889 176.600 -0.051 0.000 1.070 235 K CA 0.711 56.969 56.287 -0.050 0.000 0.998 235 K CB 1.005 33.465 32.500 -0.068 0.000 0.911 235 K HN 0.779 nan 8.250 nan 0.000 0.533 236 A N 1.100 123.890 122.820 -0.050 0.000 2.594 236 A HA 0.648 4.961 4.320 -0.012 0.000 0.295 236 A C -2.149 175.417 177.584 -0.030 0.000 1.071 236 A CA -0.673 51.338 52.037 -0.044 0.000 0.685 236 A CB 1.487 20.453 19.000 -0.057 0.000 1.285 236 A HN 0.066 nan 8.150 nan 0.000 0.405 237 L N 1.583 122.793 121.223 -0.022 0.000 2.436 237 L HA 0.752 5.085 4.340 -0.012 0.000 0.268 237 L C -1.493 175.369 176.870 -0.013 0.000 0.974 237 L CA -0.217 54.614 54.840 -0.016 0.000 0.826 237 L CB 1.513 43.574 42.059 0.004 0.000 1.291 237 L HN 0.619 nan 8.230 nan 0.000 0.406 238 I N 5.788 126.350 120.570 -0.013 0.000 2.321 238 I HA 0.384 4.547 4.170 -0.012 0.000 0.291 238 I C -0.719 175.394 176.117 -0.006 0.000 0.998 238 I CA -0.398 60.900 61.300 -0.003 0.000 1.227 238 I CB 1.286 39.293 38.000 0.012 0.000 1.368 238 I HN 0.449 nan 8.210 nan 0.000 0.466 239 L N 6.959 128.184 121.223 0.004 0.000 2.317 239 L HA 0.561 4.894 4.340 -0.012 0.000 0.281 239 L C -0.053 176.818 176.870 0.000 0.000 1.024 239 L CA -0.750 54.098 54.840 0.013 0.000 0.810 239 L CB 1.287 43.368 42.059 0.036 0.000 1.240 239 L HN 0.491 nan 8.230 nan 0.000 0.427 240 R N 2.028 122.524 120.500 -0.006 0.000 2.275 240 R HA 0.355 4.688 4.340 -0.012 0.000 0.326 240 R C -0.450 175.814 176.300 -0.061 0.000 0.973 240 R CA -0.313 55.779 56.100 -0.013 0.000 0.854 240 R CB 1.651 31.956 30.300 0.007 0.000 1.156 240 R HN 0.773 nan 8.270 nan 0.000 0.487 241 S N 1.924 117.570 115.700 -0.091 0.000 2.758 241 S HA 0.446 4.908 4.470 -0.012 0.000 0.292 241 S C -0.057 174.454 174.600 -0.148 0.000 1.131 241 S CA -0.838 57.217 58.200 -0.242 0.000 0.997 241 S CB 0.557 63.642 63.200 -0.192 0.000 1.111 241 S HN 0.416 nan 8.310 nan 0.000 0.552 242 Y N 0.870 121.186 120.300 0.027 0.000 2.480 242 Y HA 0.437 4.978 4.550 -0.014 0.000 0.338 242 Y C 2.005 177.917 175.900 0.021 0.000 1.220 242 Y CA 0.168 58.281 58.100 0.021 0.000 1.430 242 Y CB -0.393 38.074 38.460 0.013 0.000 1.311 242 Y HN 1.192 nan 8.280 nan 0.000 0.575 243 G N 0.980 109.897 108.800 0.196 0.000 2.685 243 G HA2 -0.416 3.536 3.960 -0.012 0.000 0.357 243 G HA3 -0.416 3.536 3.960 -0.012 0.000 0.357 243 G C 0.820 175.768 174.900 0.080 0.000 1.272 243 G CA 1.394 46.560 45.100 0.110 0.000 0.972 243 G HN 1.281 nan 8.290 nan 0.000 0.550 244 V N -1.173 118.782 119.914 0.068 0.000 3.544 244 V HA 0.553 4.666 4.120 -0.012 0.000 0.304 244 V C 1.610 177.732 176.094 0.046 0.000 1.256 244 V CA 0.993 63.322 62.300 0.049 0.000 1.232 244 V CB -0.535 31.312 31.823 0.041 0.000 1.065 244 V HN 2.727 nan 8.190 nan 0.000 0.423 245 G N 0.077 108.908 108.800 0.052 0.000 2.145 245 G HA2 -0.191 3.762 3.960 -0.012 0.000 0.145 245 G HA3 -0.191 3.762 3.960 -0.012 0.000 0.145 245 G C -0.261 174.663 174.900 0.040 0.000 1.017 245 G CA -0.166 44.954 45.100 0.034 0.000 0.682 245 G HN 0.556 nan 8.290 nan 0.000 0.504 246 N N 0.748 119.495 118.700 0.078 0.000 2.530 246 N HA 0.743 5.476 4.740 -0.012 0.000 0.277 246 N C 0.297 175.838 175.510 0.052 0.000 1.168 246 N CA 0.808 53.923 53.050 0.109 0.000 0.979 246 N CB 1.822 40.413 38.487 0.174 0.000 1.141 246 N HN 0.950 nan 8.380 nan 0.000 0.459 247 A N 1.432 124.289 122.820 0.062 0.000 2.593 247 A HA 0.678 4.990 4.320 -0.012 0.000 0.290 247 A C -2.675 174.932 177.584 0.040 0.000 1.126 247 A CA -1.093 50.919 52.037 -0.040 0.000 0.695 247 A CB 0.795 19.818 19.000 0.039 0.000 1.290 247 A HN 0.460 nan 8.150 nan 0.000 0.414 248 P HA 0.140 nan 4.420 nan 0.000 0.269 248 P C -0.507 176.833 177.300 0.066 0.000 1.215 248 P CA 0.174 63.222 63.100 -0.087 0.000 0.780 248 P CB 0.471 31.977 31.700 -0.324 0.000 0.898 249 Q N 0.288 120.139 119.800 0.085 0.000 2.172 249 Q HA 0.093 4.426 4.340 -0.012 0.000 0.217 249 Q C -0.161 175.907 176.000 0.114 0.000 0.832 249 Q CA -0.628 55.252 55.803 0.128 0.000 1.010 249 Q CB -0.614 28.176 28.738 0.087 0.000 1.133 249 Q HN 0.479 nan 8.270 nan 0.000 0.489 250 N N 0.977 119.741 118.700 0.106 0.000 2.492 250 N HA -0.052 4.680 4.740 -0.012 0.000 0.262 250 N C 0.661 176.242 175.510 0.119 0.000 1.202 250 N CA -0.150 52.952 53.050 0.085 0.000 0.926 250 N CB 1.059 39.579 38.487 0.055 0.000 1.078 250 N HN 0.226 nan 8.380 nan 0.000 0.454 251 K N 1.744 122.186 120.400 0.070 0.000 2.152 251 K HA -0.230 4.083 4.320 -0.012 0.000 0.206 251 K C 1.724 178.353 176.600 0.048 0.000 1.048 251 K CA 1.468 57.785 56.287 0.051 0.000 0.933 251 K CB -0.342 32.173 32.500 0.024 0.000 0.721 251 K HN 0.586 nan 8.250 nan 0.000 0.447 252 A N 0.914 123.770 122.820 0.060 0.000 1.902 252 A HA -0.097 4.215 4.320 -0.012 0.000 0.217 252 A C 2.088 179.713 177.584 0.067 0.000 1.181 252 A CA 1.350 53.415 52.037 0.048 0.000 0.623 252 A CB -0.832 18.196 19.000 0.046 0.000 0.818 252 A HN 0.534 nan 8.150 nan 0.000 0.443 253 F N 0.529 120.460 119.950 -0.031 0.000 2.084 253 F HA -0.125 4.394 4.527 -0.013 0.000 0.296 253 F C 1.923 177.708 175.800 -0.025 0.000 1.111 253 F CA 1.820 59.797 58.000 -0.038 0.000 1.224 253 F CB -0.211 38.763 39.000 -0.044 0.000 0.991 253 F HN 0.130 nan 8.300 nan 0.000 0.471 254 L N 0.210 121.359 121.223 -0.123 0.000 2.083 254 L HA -0.244 4.089 4.340 -0.012 0.000 0.209 254 L C 2.610 179.374 176.870 -0.177 0.000 1.083 254 L CA 1.652 56.366 54.840 -0.210 0.000 0.752 254 L CB -0.887 41.164 42.059 -0.013 0.000 0.899 254 L HN 0.360 nan 8.230 nan 0.000 0.433 255 Q N -0.087 119.652 119.800 -0.102 0.000 2.119 255 Q HA -0.206 4.127 4.340 -0.012 0.000 0.201 255 Q C 2.061 177.999 176.000 -0.104 0.000 0.972 255 Q CA 1.201 56.958 55.803 -0.078 0.000 0.847 255 Q CB 0.204 28.918 28.738 -0.040 0.000 0.903 255 Q HN 0.419 nan 8.270 nan 0.000 0.433 256 E N 0.447 120.563 120.200 -0.139 0.000 2.106 256 E HA -0.150 4.192 4.350 -0.012 0.000 0.192 256 E C 2.112 178.617 176.600 -0.160 0.000 0.984 256 E CA 0.805 57.125 56.400 -0.132 0.000 0.806 256 E CB -0.133 29.490 29.700 -0.128 0.000 0.750 256 E HN 0.445 nan 8.360 nan 0.000 0.458 257 L N 0.490 121.559 121.223 -0.256 0.000 2.056 257 L HA -0.191 4.142 4.340 -0.012 0.000 0.207 257 L C 2.713 179.502 176.870 -0.135 0.000 1.078 257 L CA 1.022 55.728 54.840 -0.224 0.000 0.749 257 L CB -0.375 41.482 42.059 -0.337 0.000 0.901 257 L HN 0.116 nan 8.230 nan 0.000 0.433 258 Q N 0.701 120.429 119.800 -0.120 0.000 2.084 258 Q HA -0.262 4.070 4.340 -0.012 0.000 0.202 258 Q C 2.040 178.005 176.000 -0.057 0.000 0.978 258 Q CA 1.879 57.639 55.803 -0.071 0.000 0.844 258 Q CB -0.092 28.614 28.738 -0.053 0.000 0.898 258 Q HN 0.415 nan 8.270 nan 0.000 0.426 259 E N -0.995 119.169 120.200 -0.060 0.000 2.077 259 E HA -0.207 4.135 4.350 -0.012 0.000 0.193 259 E C 1.740 178.314 176.600 -0.042 0.000 0.989 259 E CA 1.017 57.390 56.400 -0.045 0.000 0.800 259 E CB -0.236 29.438 29.700 -0.044 0.000 0.746 259 E HN 0.478 nan 8.360 nan 0.000 0.452 260 A N 0.294 123.083 122.820 -0.051 0.000 1.877 260 A HA -0.165 4.148 4.320 -0.012 0.000 0.216 260 A C 2.376 179.937 177.584 -0.039 0.000 1.186 260 A CA 1.807 53.819 52.037 -0.041 0.000 0.620 260 A CB -0.644 18.330 19.000 -0.043 0.000 0.822 260 A HN 0.250 nan 8.150 nan 0.000 0.443 261 S N -0.086 115.587 115.700 -0.045 0.000 2.382 261 S HA -0.132 4.331 4.470 -0.012 0.000 0.228 261 S C 1.478 176.059 174.600 -0.033 0.000 1.027 261 S CA 1.350 59.527 58.200 -0.039 0.000 0.991 261 S CB -0.403 62.772 63.200 -0.042 0.000 0.823 261 S HN 0.576 nan 8.310 nan 0.000 0.469 262 D N 1.175 121.556 120.400 -0.031 0.000 2.310 262 D HA -0.063 4.570 4.640 -0.012 0.000 0.212 262 D C 1.582 177.868 176.300 -0.024 0.000 0.965 262 D CA 0.655 54.639 54.000 -0.026 0.000 0.879 262 D CB -0.073 40.713 40.800 -0.024 0.000 0.921 262 D HN 0.575 nan 8.370 nan 0.000 0.510 263 R N -0.945 119.540 120.500 -0.026 0.000 2.552 263 R HA 0.409 4.741 4.340 -0.012 0.000 0.314 263 R C 0.968 177.253 176.300 -0.025 0.000 1.041 263 R CA 0.325 56.411 56.100 -0.023 0.000 1.076 263 R CB -0.059 30.229 30.300 -0.021 0.000 1.290 263 R HN -0.056 nan 8.270 nan 0.000 0.563 264 G N 1.287 110.071 108.800 -0.028 0.000 2.157 264 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.248 264 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.248 264 G C 0.088 174.968 174.900 -0.034 0.000 0.979 264 G CA -0.059 45.023 45.100 -0.031 0.000 0.650 264 G HN 0.349 nan 8.290 nan 0.000 0.529 265 I N 1.310 121.860 120.570 -0.033 0.000 2.496 265 I HA 0.274 4.436 4.170 -0.012 0.000 0.285 265 I C 0.836 176.931 176.117 -0.037 0.000 1.080 265 I CA -0.600 60.680 61.300 -0.034 0.000 1.404 265 I CB 1.448 39.432 38.000 -0.028 0.000 1.403 265 I HN -0.120 nan 8.210 nan 0.000 0.539 266 V N 7.977 127.867 119.914 -0.041 0.000 2.389 266 V HA 0.123 4.236 4.120 -0.012 0.000 0.264 266 V C 0.194 176.266 176.094 -0.036 0.000 1.049 266 V CA -0.389 61.886 62.300 -0.041 0.000 0.932 266 V CB 0.982 32.776 31.823 -0.048 0.000 1.011 266 V HN 0.371 nan 8.190 nan 0.000 0.475 267 V N 6.513 126.406 119.914 -0.035 0.000 2.370 267 V HA 0.442 4.555 4.120 -0.012 0.000 0.279 267 V C -0.025 176.053 176.094 -0.026 0.000 1.029 267 V CA -0.466 61.816 62.300 -0.030 0.000 0.870 267 V CB 1.688 33.487 31.823 -0.040 0.000 0.984 267 V HN 0.591 nan 8.190 nan 0.000 0.451 268 V N 3.997 123.900 119.914 -0.018 0.000 2.495 268 V HA 0.474 4.587 4.120 -0.012 0.000 0.298 268 V C -0.171 175.919 176.094 -0.005 0.000 1.031 268 V CA -0.793 61.499 62.300 -0.013 0.000 0.871 268 V CB 1.998 33.814 31.823 -0.012 0.000 0.988 268 V HN 0.855 nan 8.190 nan 0.000 0.432 269 N N 4.140 122.838 118.700 -0.004 0.000 2.425 269 N HA 0.651 5.383 4.740 -0.012 0.000 0.268 269 N C -1.126 174.386 175.510 0.003 0.000 0.991 269 N CA -0.213 52.837 53.050 0.001 0.000 0.931 269 N CB 0.863 39.351 38.487 0.002 0.000 1.130 269 N HN 0.658 nan 8.380 nan 0.000 0.493 270 L N 0.589 121.814 121.223 0.003 0.000 2.309 270 L HA 0.534 4.867 4.340 -0.012 0.000 0.261 270 L C 0.623 177.497 176.870 0.005 0.000 1.021 270 L CA -1.048 53.796 54.840 0.006 0.000 0.823 270 L CB 1.972 44.036 42.059 0.009 0.000 1.366 270 L HN 0.381 nan 8.230 nan 0.000 0.423 271 T N -0.971 113.591 114.554 0.013 0.000 2.899 271 T HA 0.144 4.486 4.350 -0.012 0.000 0.284 271 T C 0.544 175.259 174.700 0.025 0.000 1.004 271 T CA -0.036 62.077 62.100 0.021 0.000 1.043 271 T CB 1.172 70.058 68.868 0.030 0.000 1.013 271 T HN 0.656 nan 8.240 nan 0.000 0.518 272 Q N 0.630 120.455 119.800 0.043 0.000 2.424 272 Q HA 0.149 4.482 4.340 -0.012 0.000 0.204 272 Q C 0.531 176.561 176.000 0.050 0.000 0.933 272 Q CA -0.080 55.755 55.803 0.054 0.000 0.929 272 Q CB 0.160 28.955 28.738 0.095 0.000 1.037 272 Q HN 0.652 nan 8.270 nan 0.000 0.511 273 C N 0.678 120.006 119.300 0.048 0.000 2.700 273 C HA 0.068 4.521 4.460 -0.012 0.000 0.397 273 C C 2.040 177.043 174.990 0.021 0.000 1.301 273 C CA -0.163 58.877 59.018 0.037 0.000 2.219 273 C CB 0.128 27.890 27.740 0.037 0.000 2.699 273 C HN 0.528 nan 8.230 nan 0.000 0.669 274 M N 1.635 121.244 119.600 0.016 0.000 2.394 274 M HA 0.005 4.478 4.480 -0.012 0.000 0.264 274 M C 0.748 177.047 176.300 -0.001 0.000 1.073 274 M CA 1.019 56.321 55.300 0.004 0.000 1.111 274 M CB -0.677 31.925 32.600 0.004 0.000 1.401 274 M HN 0.858 nan 8.290 nan 0.000 0.448 275 S N -1.049 114.655 115.700 0.006 0.000 2.596 275 S HA 0.851 5.313 4.470 -0.012 0.000 0.270 275 S C -0.285 174.322 174.600 0.012 0.000 1.155 275 S CA -0.216 57.987 58.200 0.005 0.000 0.827 275 S CB 1.939 65.142 63.200 0.005 0.000 1.130 275 S HN 0.582 nan 8.310 nan 0.000 0.467 276 G N 0.712 109.519 108.800 0.012 0.000 2.555 276 G HA2 0.143 4.096 3.960 -0.012 0.000 0.686 276 G HA3 0.143 4.096 3.960 -0.012 0.000 0.686 276 G C -1.603 173.306 174.900 0.016 0.000 1.275 276 G CA -0.954 44.155 45.100 0.016 0.000 0.871 276 G HN 0.788 nan 8.290 nan 0.000 0.603 277 K N -0.763 119.648 120.400 0.018 0.000 2.166 277 K HA 0.707 5.019 4.320 -0.012 0.000 0.245 277 K C 0.531 177.144 176.600 0.020 0.000 0.967 277 K CA -0.628 55.669 56.287 0.018 0.000 0.863 277 K CB 2.270 34.781 32.500 0.017 0.000 1.107 277 K HN 1.043 nan 8.250 nan 0.000 0.436 278 V N -0.424 119.501 119.914 0.018 0.000 2.539 278 V HA 0.427 4.539 4.120 -0.012 0.000 0.292 278 V C -0.529 175.575 176.094 0.017 0.000 1.045 278 V CA -0.751 61.560 62.300 0.020 0.000 0.945 278 V CB 1.274 33.106 31.823 0.016 0.000 0.993 278 V HN 0.639 nan 8.190 nan 0.000 0.464 279 N N 5.539 124.251 118.700 0.020 0.000 2.569 279 N HA 0.728 5.461 4.740 -0.012 0.000 0.254 279 N C -0.754 174.765 175.510 0.016 0.000 1.004 279 N CA -0.257 52.803 53.050 0.016 0.000 0.904 279 N CB 1.745 40.243 38.487 0.019 0.000 1.165 279 N HN 0.986 nan 8.380 nan 0.000 0.513 288 A N 0.629 123.547 122.820 0.164 0.000 1.873 288 A HA -0.077 4.235 4.320 -0.012 0.000 0.218 288 A C 2.125 179.785 177.584 0.127 0.000 1.193 288 A CA 1.651 53.780 52.037 0.153 0.000 0.629 288 A CB -1.231 17.839 19.000 0.118 0.000 0.826 288 A HN 0.488 nan 8.150 nan 0.000 0.447 289 L N -0.893 120.383 121.223 0.089 0.000 2.046 289 L HA -0.210 4.123 4.340 -0.012 0.000 0.208 289 L C 3.118 179.994 176.870 0.010 0.000 1.077 289 L CA 1.091 55.958 54.840 0.045 0.000 0.747 289 L CB -0.598 41.488 42.059 0.045 0.000 0.896 289 L HN 0.456 nan 8.230 nan 0.000 0.432 290 A N -0.957 121.855 122.820 -0.013 0.000 1.940 290 A HA -0.243 4.069 4.320 -0.012 0.000 0.219 290 A C 2.078 179.578 177.584 -0.141 0.000 1.176 290 A CA 1.528 53.507 52.037 -0.097 0.000 0.631 290 A CB -0.780 18.124 19.000 -0.159 0.000 0.814 290 A HN 0.455 nan 8.150 nan 0.000 0.446 291 H N -1.010 118.057 119.070 -0.006 0.000 2.529 291 H HA 0.184 4.733 4.556 -0.012 0.000 0.277 291 H C 1.937 177.252 175.328 -0.022 0.000 0.999 291 H CA 0.960 57.002 56.048 -0.010 0.000 1.256 291 H CB 0.005 29.765 29.762 -0.004 0.000 1.402 291 H HN 0.523 nan 8.280 nan 0.000 0.566 292 A N -0.105 122.750 122.820 0.059 0.000 2.337 292 A HA 0.365 4.677 4.320 -0.012 0.000 0.227 292 A C 1.840 179.407 177.584 -0.029 0.000 1.259 292 A CA 0.687 52.724 52.037 -0.001 0.000 0.870 292 A CB -0.143 18.829 19.000 -0.045 0.000 0.927 292 A HN 0.433 nan 8.150 nan 0.000 0.497 293 G N -1.416 107.369 108.800 -0.026 0.000 2.176 293 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.253 293 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.253 293 G C 0.204 175.078 174.900 -0.043 0.000 0.979 293 G CA 0.090 45.168 45.100 -0.037 0.000 0.641 293 G HN 0.768 nan 8.290 nan 0.000 0.530 294 V N 2.704 122.592 119.914 -0.043 0.000 2.572 294 V HA 0.363 4.476 4.120 -0.012 0.000 0.291 294 V C 0.987 177.060 176.094 -0.034 0.000 1.039 294 V CA -0.455 61.822 62.300 -0.038 0.000 1.055 294 V CB 1.215 33.019 31.823 -0.031 0.000 0.969 294 V HN 0.251 nan 8.190 nan 0.000 0.482 295 I N 4.045 124.598 120.570 -0.029 0.000 2.365 295 I HA 0.358 4.521 4.170 -0.012 0.000 0.291 295 I C 0.988 177.095 176.117 -0.017 0.000 1.004 295 I CA 0.082 61.367 61.300 -0.026 0.000 1.311 295 I CB 1.020 39.005 38.000 -0.026 0.000 1.401 295 I HN 0.698 nan 8.210 nan 0.000 0.491 296 G N 3.660 112.451 108.800 -0.015 0.000 2.380 296 G HA2 0.378 4.331 3.960 -0.012 0.000 0.262 296 G HA3 0.378 4.331 3.960 -0.012 0.000 0.262 296 G C 0.711 175.610 174.900 -0.002 0.000 1.243 296 G CA -0.412 44.684 45.100 -0.006 0.000 0.865 296 G HN 0.892 nan 8.290 nan 0.000 0.513 297 G N 0.889 109.691 108.800 0.003 0.000 3.371 297 G HA2 0.525 4.477 3.960 -0.012 0.000 0.248 297 G HA3 0.525 4.477 3.960 -0.012 0.000 0.248 297 G C 1.184 176.092 174.900 0.014 0.000 1.161 297 G CA 0.990 46.094 45.100 0.008 0.000 0.796 297 G HN 1.638 nan 8.290 nan 0.000 0.539 298 A N 1.680 124.508 122.820 0.013 0.000 5.318 298 A HA -0.311 4.002 4.320 -0.012 0.000 0.329 298 A C 1.486 179.080 177.584 0.016 0.000 1.789 298 A CA 1.935 53.981 52.037 0.015 0.000 0.711 298 A CB -1.279 17.732 19.000 0.019 0.000 1.398 298 A HN 0.807 nan 8.150 nan 0.000 0.392 299 D N -0.424 119.986 120.400 0.018 0.000 2.525 299 D HA 0.424 5.057 4.640 -0.012 0.000 0.229 299 D C 0.467 176.775 176.300 0.013 0.000 1.202 299 D CA 0.005 54.014 54.000 0.015 0.000 0.828 299 D CB -0.561 40.247 40.800 0.014 0.000 1.008 299 D HN 0.596 nan 8.370 nan 0.000 0.493 300 M N 1.216 120.827 119.600 0.019 0.000 2.248 300 M HA 0.109 4.581 4.480 -0.012 0.000 0.337 300 M C 0.825 177.129 176.300 0.007 0.000 1.121 300 M CA 0.163 55.477 55.300 0.023 0.000 1.155 300 M CB 0.901 33.524 32.600 0.039 0.000 1.514 300 M HN 0.040 nan 8.290 nan 0.000 0.452 301 T N -0.711 113.839 114.554 -0.006 0.000 2.788 301 T HA 0.194 4.537 4.350 -0.012 0.000 0.287 301 T C 1.125 175.811 174.700 -0.024 0.000 1.007 301 T CA -1.103 60.977 62.100 -0.034 0.000 1.005 301 T CB 0.840 69.662 68.868 -0.076 0.000 1.012 301 T HN 0.442 nan 8.240 nan 0.000 0.530 302 V N 1.397 121.289 119.914 -0.036 0.000 2.358 302 V HA -0.115 3.998 4.120 -0.012 0.000 0.246 302 V C 2.735 178.824 176.094 -0.009 0.000 1.047 302 V CA 1.993 64.293 62.300 0.001 0.000 1.035 302 V CB -1.085 30.751 31.823 0.021 0.000 0.658 302 V HN 0.880 nan 8.190 nan 0.000 0.452 303 E N 0.711 120.814 120.200 -0.162 0.000 2.058 303 E HA -0.206 4.137 4.350 -0.012 0.000 0.194 303 E C 2.265 178.831 176.600 -0.057 0.000 0.997 303 E CA 1.720 57.935 56.400 -0.308 0.000 0.801 303 E CB -0.610 28.745 29.700 -0.574 0.000 0.746 303 E HN 0.589 nan 8.360 nan 0.000 0.450 304 A N 0.147 122.963 122.820 -0.006 0.000 1.898 304 A HA -0.158 4.155 4.320 -0.012 0.000 0.216 304 A C 2.351 180.012 177.584 0.129 0.000 1.181 304 A CA 1.914 54.040 52.037 0.149 0.000 0.620 304 A CB -0.892 18.195 19.000 0.145 0.000 0.819 304 A HN 0.267 nan 8.150 nan 0.000 0.442 305 T N 0.453 115.046 114.554 0.066 0.000 2.777 305 T HA -0.098 4.245 4.350 -0.012 0.000 0.266 305 T C 1.860 176.595 174.700 0.058 0.000 1.040 305 T CA 1.234 63.355 62.100 0.035 0.000 1.141 305 T CB -0.299 68.589 68.868 0.033 0.000 0.868 305 T HN 0.296 nan 8.240 nan 0.000 0.444 306 L N 1.944 123.247 121.223 0.133 0.000 2.056 306 L HA -0.104 4.229 4.340 -0.012 0.000 0.207 306 L C 2.646 179.717 176.870 0.335 0.000 1.078 306 L CA 2.533 57.522 54.840 0.247 0.000 0.749 306 L CB -1.508 40.755 42.059 0.340 0.000 0.901 306 L HN 0.467 nan 8.230 nan 0.000 0.433 307 T N -3.185 111.501 114.554 0.220 0.000 2.904 307 T HA -0.203 4.140 4.350 -0.012 0.000 0.267 307 T C 1.943 176.663 174.700 0.032 0.000 1.059 307 T CA 1.160 63.352 62.100 0.153 0.000 1.137 307 T CB -0.240 68.615 68.868 -0.023 0.000 0.879 307 T HN 0.269 nan 8.240 nan 0.000 0.467 308 K N 0.751 120.988 120.400 -0.271 0.000 2.057 308 K HA 0.071 4.384 4.320 -0.012 0.000 0.207 308 K C 2.292 178.761 176.600 -0.217 0.000 1.049 308 K CA 0.969 56.804 56.287 -0.754 0.000 0.931 308 K CB -0.349 31.666 32.500 -0.808 0.000 0.714 308 K HN 0.362 nan 8.250 nan 0.000 0.440 309 L N -0.153 121.031 121.223 -0.065 0.000 2.093 309 L HA -0.185 4.148 4.340 -0.012 0.000 0.208 309 L C 2.226 179.096 176.870 0.000 0.000 1.085 309 L CA 1.322 56.140 54.840 -0.037 0.000 0.755 309 L CB -0.397 41.649 42.059 -0.023 0.000 0.904 309 L HN 0.298 nan 8.230 nan 0.000 0.435 310 H N -1.869 117.242 119.070 0.069 0.000 2.353 310 H HA -0.242 4.306 4.556 -0.013 0.000 0.300 310 H C 1.927 177.333 175.328 0.130 0.000 1.090 310 H CA 2.326 58.459 56.048 0.143 0.000 1.327 310 H CB -0.234 29.726 29.762 0.329 0.000 1.383 310 H HN 0.328 nan 8.280 nan 0.000 0.508 311 Y N 0.779 121.147 120.300 0.113 0.000 2.070 311 Y HA -0.257 4.285 4.550 -0.013 0.000 0.280 311 Y C 2.056 177.931 175.900 -0.042 0.000 1.148 311 Y CA 1.558 59.676 58.100 0.031 0.000 1.125 311 Y CB -0.398 38.027 38.460 -0.058 0.000 0.975 311 Y HN 0.071 nan 8.280 nan 0.000 0.492 312 L N 0.053 121.059 121.223 -0.362 0.000 2.046 312 L HA -0.239 4.094 4.340 -0.012 0.000 0.208 312 L C 2.411 179.117 176.870 -0.273 0.000 1.077 312 L CA 1.216 55.786 54.840 -0.449 0.000 0.747 312 L CB -0.559 41.343 42.059 -0.262 0.000 0.896 312 L HN 0.352 nan 8.230 nan 0.000 0.432 313 L N -1.177 119.947 121.223 -0.165 0.000 2.376 313 L HA -0.099 4.234 4.340 -0.012 0.000 0.219 313 L C 2.262 179.073 176.870 -0.098 0.000 1.133 313 L CA 0.515 55.281 54.840 -0.124 0.000 0.816 313 L CB -0.257 41.731 42.059 -0.118 0.000 0.933 313 L HN 0.144 nan 8.230 nan 0.000 0.449 314 S N -1.253 114.397 115.700 -0.084 0.000 2.562 314 S HA 0.055 4.518 4.470 -0.012 0.000 0.221 314 S C 0.726 175.291 174.600 -0.058 0.000 0.975 314 S CA 0.176 58.358 58.200 -0.030 0.000 0.918 314 S CB 0.031 63.266 63.200 0.059 0.000 0.772 314 S HN 0.306 nan 8.310 nan 0.000 0.531 315 Q N 1.077 120.793 119.800 -0.141 0.000 2.194 315 Q HA 0.359 4.691 4.340 -0.012 0.000 0.245 315 Q C -0.367 175.575 176.000 -0.096 0.000 0.993 315 Q CA -0.394 55.331 55.803 -0.130 0.000 0.930 315 Q CB 0.461 29.047 28.738 -0.253 0.000 1.238 315 Q HN 0.249 nan 8.270 nan 0.000 0.486 316 E N 1.297 121.458 120.200 -0.065 0.000 1.964 316 E HA 0.291 4.634 4.350 -0.012 0.000 0.264 316 E C -0.605 175.960 176.600 -0.060 0.000 1.120 316 E CA -0.023 56.347 56.400 -0.050 0.000 1.061 316 E CB -0.022 29.662 29.700 -0.026 0.000 1.190 316 E HN 0.235 nan 8.360 nan 0.000 0.459 317 L N 1.865 123.041 121.223 -0.078 0.000 2.354 317 L HA 0.303 4.636 4.340 -0.012 0.000 0.269 317 L C 0.045 176.876 176.870 -0.064 0.000 1.005 317 L CA -1.287 53.506 54.840 -0.078 0.000 0.819 317 L CB 1.773 43.764 42.059 -0.113 0.000 1.311 317 L HN 0.335 nan 8.230 nan 0.000 0.423 318 D N -0.791 119.578 120.400 -0.051 0.000 2.362 318 D HA 0.091 4.724 4.640 -0.012 0.000 0.242 318 D C 0.767 177.037 176.300 -0.049 0.000 1.132 318 D CA -0.488 53.486 54.000 -0.043 0.000 0.907 318 D CB 0.936 41.716 40.800 -0.033 0.000 1.195 318 D HN 0.471 nan 8.370 nan 0.000 0.429 319 T N 0.004 114.531 114.554 -0.045 0.000 2.833 319 T HA -0.213 4.130 4.350 -0.012 0.000 0.269 319 T C 1.458 176.132 174.700 -0.043 0.000 1.054 319 T CA 1.496 63.568 62.100 -0.047 0.000 1.135 319 T CB -0.332 68.511 68.868 -0.041 0.000 0.869 319 T HN 0.681 nan 8.240 nan 0.000 0.466 320 E N 0.489 120.667 120.200 -0.036 0.000 2.106 320 E HA -0.137 4.206 4.350 -0.012 0.000 0.192 320 E C 2.001 178.580 176.600 -0.034 0.000 0.984 320 E CA 1.210 57.591 56.400 -0.032 0.000 0.806 320 E CB -0.030 29.654 29.700 -0.026 0.000 0.750 320 E HN 0.372 nan 8.360 nan 0.000 0.458 321 T N 1.093 115.624 114.554 -0.038 0.000 2.777 321 T HA -0.077 4.266 4.350 -0.012 0.000 0.266 321 T C 1.864 176.534 174.700 -0.051 0.000 1.040 321 T CA 1.121 63.197 62.100 -0.040 0.000 1.141 321 T CB -0.126 68.715 68.868 -0.044 0.000 0.868 321 T HN 0.182 nan 8.240 nan 0.000 0.444 322 I N 0.760 121.291 120.570 -0.064 0.000 2.179 322 I HA -0.202 3.961 4.170 -0.012 0.000 0.242 322 I C 2.814 178.897 176.117 -0.058 0.000 1.088 322 I CA 1.396 62.650 61.300 -0.076 0.000 1.357 322 I CB -0.351 37.597 38.000 -0.086 0.000 1.051 322 I HN 0.135 nan 8.210 nan 0.000 0.409 323 R N 0.833 121.304 120.500 -0.048 0.000 2.091 323 R HA -0.178 4.155 4.340 -0.012 0.000 0.238 323 R C 2.333 178.615 176.300 -0.031 0.000 1.136 323 R CA 1.424 57.500 56.100 -0.039 0.000 0.959 323 R CB -0.248 30.031 30.300 -0.036 0.000 0.856 323 R HN 0.368 nan 8.270 nan 0.000 0.437 324 K N 0.136 120.519 120.400 -0.028 0.000 2.057 324 K HA -0.060 4.253 4.320 -0.012 0.000 0.206 324 K C 2.152 178.745 176.600 -0.012 0.000 1.050 324 K CA 1.276 57.552 56.287 -0.018 0.000 0.935 324 K CB -0.115 32.376 32.500 -0.016 0.000 0.715 324 K HN 0.137 nan 8.250 nan 0.000 0.439 325 A N 1.194 124.004 122.820 -0.016 0.000 1.972 325 A HA -0.152 4.161 4.320 -0.012 0.000 0.219 325 A C 2.067 179.649 177.584 -0.002 0.000 1.169 325 A CA 1.274 53.310 52.037 -0.003 0.000 0.635 325 A CB -0.345 18.647 19.000 -0.014 0.000 0.810 325 A HN 0.140 nan 8.150 nan 0.000 0.446 326 M N 0.706 120.293 119.600 -0.023 0.000 2.202 326 M HA -0.115 4.357 4.480 -0.012 0.000 0.262 326 M C 2.190 178.488 176.300 -0.004 0.000 1.063 326 M CA 1.968 57.253 55.300 -0.026 0.000 1.097 326 M CB -1.292 31.286 32.600 -0.036 0.000 1.382 326 M HN 0.647 nan 8.290 nan 0.000 0.413 327 S N -1.515 114.184 115.700 -0.001 0.000 2.575 327 S HA 0.119 4.582 4.470 -0.012 0.000 0.215 327 S C 0.687 175.298 174.600 0.019 0.000 0.966 327 S CA -0.344 57.861 58.200 0.007 0.000 0.911 327 S CB 0.054 63.253 63.200 -0.001 0.000 0.780 327 S HN 0.478 nan 8.310 nan 0.000 0.514 328 Q N 1.867 121.683 119.800 0.026 0.000 2.222 328 Q HA 0.365 4.698 4.340 -0.012 0.000 0.252 328 Q C -0.789 175.248 176.000 0.062 0.000 0.926 328 Q CA -0.648 55.178 55.803 0.038 0.000 0.899 328 Q CB 0.751 29.511 28.738 0.037 0.000 1.250 328 Q HN 0.272 nan 8.270 nan 0.000 0.441 329 N N 2.462 121.198 118.700 0.059 0.000 2.448 329 N HA 0.048 4.781 4.740 -0.012 0.000 0.250 329 N C 0.065 175.628 175.510 0.088 0.000 1.136 329 N CA 0.252 53.346 53.050 0.073 0.000 0.953 329 N CB 0.259 38.777 38.487 0.051 0.000 1.251 329 N HN 0.616 nan 8.380 nan 0.000 0.502 330 L N 1.965 123.272 121.223 0.141 0.000 2.162 330 L HA 0.134 4.467 4.340 -0.012 0.000 0.205 330 L C 1.202 178.134 176.870 0.103 0.000 1.086 330 L CA 0.611 55.544 54.840 0.156 0.000 0.778 330 L CB -0.012 42.203 42.059 0.260 0.000 0.928 330 L HN 0.419 nan 8.230 nan 0.000 0.446 331 R N -0.463 120.072 120.500 0.059 0.000 2.592 331 R HA 0.275 4.608 4.340 -0.012 0.000 0.439 331 R C 0.643 176.895 176.300 -0.081 0.000 0.995 331 R CA 0.622 56.676 56.100 -0.078 0.000 1.141 331 R CB 0.956 31.057 30.300 -0.333 0.000 1.495 331 R HN 0.305 nan 8.270 nan 0.000 0.579 332 G N 2.249 111.043 108.800 -0.011 0.000 2.141 332 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.242 332 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.242 332 G C 0.808 175.703 174.900 -0.009 0.000 0.982 332 G CA 0.539 45.636 45.100 -0.006 0.000 0.662 332 G HN 0.423 nan 8.290 nan 0.000 0.527 333 E N 0.018 120.222 120.200 0.007 0.000 2.427 333 E HA 0.163 4.506 4.350 -0.012 0.000 0.196 333 E C 1.051 177.682 176.600 0.052 0.000 1.028 333 E CA 1.192 57.612 56.400 0.034 0.000 0.864 333 E CB -0.209 29.575 29.700 0.139 0.000 0.813 333 E HN 1.296 nan 8.360 nan 0.000 0.514 334 L N -2.607 118.647 121.223 0.052 0.000 2.424 334 L HA 0.609 4.942 4.340 -0.012 0.000 0.258 334 L C -0.770 176.120 176.870 0.033 0.000 0.995 334 L CA -0.954 53.911 54.840 0.042 0.000 0.821 334 L CB 1.965 44.054 42.059 0.050 0.000 1.383 334 L HN -0.308 nan 8.230 nan 0.000 0.410 335 T N 2.070 116.640 114.554 0.027 0.000 2.727 335 T HA 0.519 4.862 4.350 -0.012 0.000 0.298 335 T C -2.459 172.254 174.700 0.022 0.000 0.942 335 T CA -0.782 61.332 62.100 0.024 0.000 0.997 335 T CB 0.550 69.430 68.868 0.021 0.000 0.917 335 T HN 0.520 nan 8.240 nan 0.000 0.487 336 P HA 0.150 nan 4.420 nan 0.000 0.269 336 P C 0.177 177.487 177.300 0.016 0.000 1.209 336 P CA -0.394 62.718 63.100 0.019 0.000 0.776 336 P CB 0.547 32.258 31.700 0.019 0.000 0.876 337 D N 0.000 120.408 120.400 0.014 0.000 6.856 337 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 337 D CA 0.000 54.007 54.000 0.012 0.000 0.868 337 D CB 0.000 40.806 40.800 0.009 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683