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 1th4_1_B DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYNE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.538 175.510 0.046 0.000 1.280 3 N CA 0.000 53.077 53.050 0.045 0.000 0.885 3 N CB 0.000 38.524 38.487 0.062 0.000 1.341 4 R N -0.085 120.444 120.500 0.048 0.000 2.523 4 R HA 0.297 4.637 4.340 0.001 0.000 0.216 4 R C -0.164 176.181 176.300 0.075 0.000 1.279 4 R CA -0.446 55.683 56.100 0.050 0.000 1.015 4 R CB 0.055 30.376 30.300 0.034 0.000 1.756 4 R HN 0.641 nan 8.270 nan 0.000 0.528 5 D N 0.751 121.201 120.400 0.083 0.000 2.340 5 D HA 0.084 4.725 4.640 0.001 0.000 0.251 5 D C -1.891 174.513 176.300 0.174 0.000 1.080 5 D CA -1.833 52.235 54.000 0.114 0.000 0.971 5 D CB 0.634 41.496 40.800 0.103 0.000 1.137 5 D HN 0.104 nan 8.370 nan 0.000 0.475 6 P HA -0.207 nan 4.420 nan 0.000 0.217 6 P C 1.169 178.719 177.300 0.417 0.000 1.148 6 P CA 1.929 65.230 63.100 0.335 0.000 0.828 6 P CB 0.013 31.826 31.700 0.188 0.000 0.783 7 A N 0.946 123.995 122.820 0.382 0.000 1.827 7 A HA -0.181 4.139 4.320 0.001 0.000 0.215 7 A C 2.518 180.184 177.584 0.137 0.000 1.212 7 A CA 2.716 54.965 52.037 0.354 0.000 0.624 7 A CB -1.654 17.494 19.000 0.245 0.000 0.853 7 A HN 0.227 nan 8.150 nan 0.000 0.450 8 S N 0.603 116.349 115.700 0.075 0.000 2.392 8 S HA -0.159 4.311 4.470 0.001 0.000 0.232 8 S C 0.991 175.576 174.600 -0.025 0.000 1.041 8 S CA 1.401 59.609 58.200 0.013 0.000 1.026 8 S CB -0.579 62.629 63.200 0.014 0.000 0.845 8 S HN 0.583 nan 8.310 nan 0.000 0.465 9 D N 1.384 121.753 120.400 -0.052 0.000 2.396 9 D HA -0.004 4.637 4.640 0.001 0.000 0.255 9 D C 1.655 177.755 176.300 -0.334 0.000 1.224 9 D CA 0.101 53.929 54.000 -0.286 0.000 0.894 9 D CB -0.102 40.389 40.800 -0.516 0.000 0.939 9 D HN 0.366 nan 8.370 nan 0.000 0.506 10 Q N 0.551 120.324 119.800 -0.045 0.000 1.941 10 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 10 Q C 1.989 178.043 176.000 0.089 0.000 0.982 10 Q CA 0.956 56.805 55.803 0.077 0.000 0.839 10 Q CB -0.131 28.622 28.738 0.025 0.000 0.904 10 Q HN 0.314 nan 8.270 nan 0.000 0.427 11 M N 0.549 120.164 119.600 0.025 0.000 2.267 11 M HA -0.198 4.282 4.480 0.001 0.000 0.263 11 M C 2.223 178.611 176.300 0.147 0.000 1.063 11 M CA 1.440 56.777 55.300 0.062 0.000 1.090 11 M CB -0.267 32.324 32.600 -0.015 0.000 1.392 11 M HN 0.147 nan 8.290 nan 0.000 0.422 12 K N 0.001 120.418 120.400 0.029 0.000 1.984 12 K HA -0.167 4.154 4.320 0.001 0.000 0.209 12 K C 1.625 178.284 176.600 0.098 0.000 1.046 12 K CA 1.314 57.598 56.287 -0.005 0.000 0.934 12 K CB -0.036 32.358 32.500 -0.176 0.000 0.717 12 K HN 0.319 nan 8.250 nan 0.000 0.438 13 H N -1.620 117.552 119.070 0.170 0.000 2.567 13 H HA -0.093 4.464 4.556 0.001 0.000 0.276 13 H C 1.077 176.524 175.328 0.198 0.000 1.016 13 H CA 0.716 56.858 56.048 0.157 0.000 1.186 13 H CB -0.157 29.701 29.762 0.160 0.000 1.351 13 H HN 0.467 nan 8.280 nan 0.000 0.605 14 W N 1.484 122.867 121.300 0.137 0.000 2.678 14 W HA 0.060 4.720 4.660 0.001 0.000 0.282 14 W C 2.457 179.016 176.519 0.068 0.000 1.137 14 W CA 0.507 57.909 57.345 0.096 0.000 1.515 14 W CB 0.100 29.602 29.460 0.071 0.000 1.101 14 W HN -0.111 nan 8.180 nan 0.000 0.564 15 K N 0.782 121.350 120.400 0.280 0.000 2.097 15 K HA -0.209 4.111 4.320 0.001 0.000 0.206 15 K C 1.629 178.208 176.600 -0.035 0.000 1.049 15 K CA 1.947 58.284 56.287 0.083 0.000 0.933 15 K CB -0.221 32.390 32.500 0.185 0.000 0.717 15 K HN 0.235 nan 8.250 nan 0.000 0.442 16 E N 0.854 121.074 120.200 0.034 0.000 2.007 16 E HA -0.285 4.065 4.350 0.001 0.000 0.203 16 E C 2.047 178.617 176.600 -0.049 0.000 1.020 16 E CA 2.046 58.457 56.400 0.019 0.000 0.845 16 E CB -0.305 29.444 29.700 0.083 0.000 0.779 16 E HN 0.505 nan 8.360 nan 0.000 0.466 17 Q N 0.720 120.485 119.800 -0.059 0.000 2.325 17 Q HA -0.185 4.155 4.340 0.001 0.000 0.211 17 Q C 1.492 177.386 176.000 -0.177 0.000 0.988 17 Q CA 1.177 56.919 55.803 -0.102 0.000 0.887 17 Q CB -0.403 28.278 28.738 -0.095 0.000 0.915 17 Q HN 0.086 nan 8.270 nan 0.000 0.440 18 R N 1.073 121.411 120.500 -0.270 0.000 2.386 18 R HA 0.171 4.512 4.340 0.001 0.000 0.216 18 R C 0.874 177.072 176.300 -0.169 0.000 1.119 18 R CA 0.311 56.223 56.100 -0.312 0.000 1.158 18 R CB -0.657 29.358 30.300 -0.474 0.000 1.057 18 R HN 0.415 nan 8.270 nan 0.000 0.489 19 A N 0.861 123.612 122.820 -0.115 0.000 5.519 19 A HA -0.343 3.978 4.320 0.001 0.000 0.421 19 A C 1.259 178.808 177.584 -0.059 0.000 1.640 19 A CA 1.701 53.696 52.037 -0.070 0.000 1.116 19 A CB -1.316 17.646 19.000 -0.062 0.000 1.482 19 A HN 0.487 nan 8.150 nan 0.000 0.506 20 A N -1.364 121.430 122.820 -0.045 0.000 2.430 20 A HA 0.442 4.762 4.320 0.001 0.000 0.243 20 A C 0.674 178.237 177.584 -0.034 0.000 1.254 20 A CA 0.796 52.814 52.037 -0.032 0.000 0.914 20 A CB -0.214 18.773 19.000 -0.021 0.000 0.998 20 A HN 0.676 nan 8.150 nan 0.000 0.515 21 Q N 1.354 121.125 119.800 -0.048 0.000 2.263 21 Q HA 0.122 4.462 4.340 0.001 0.000 0.289 21 Q C 0.108 176.086 176.000 -0.038 0.000 1.061 21 Q CA 0.412 56.189 55.803 -0.045 0.000 0.927 21 Q CB 0.625 29.326 28.738 -0.061 0.000 1.154 21 Q HN 0.354 nan 8.270 nan 0.000 0.378 22 K N 2.715 123.102 120.400 -0.022 0.000 2.274 22 K HA 0.018 4.338 4.320 0.001 0.000 0.255 22 K C -1.960 174.635 176.600 -0.007 0.000 1.005 22 K CA -0.775 55.506 56.287 -0.010 0.000 0.864 22 K CB -0.026 32.472 32.500 -0.003 0.000 1.013 22 K HN 0.473 nan 8.250 nan 0.000 0.519 23 P HA 0.136 nan 4.420 nan 0.000 0.284 23 P C -0.974 176.346 177.300 0.033 0.000 1.258 23 P CA -0.421 62.699 63.100 0.032 0.000 0.824 23 P CB 0.693 32.425 31.700 0.053 0.000 1.038 24 D N 0.120 120.549 120.400 0.049 0.000 2.362 24 D HA 0.060 4.701 4.640 0.001 0.000 0.238 24 D C -0.047 176.275 176.300 0.036 0.000 1.212 24 D CA 0.224 54.248 54.000 0.041 0.000 0.902 24 D CB 0.857 41.690 40.800 0.055 0.000 1.180 24 D HN 0.038 nan 8.370 nan 0.000 0.445 25 V N 2.812 122.741 119.914 0.025 0.000 2.368 25 V HA 0.007 4.128 4.120 0.001 0.000 0.266 25 V C 0.497 176.602 176.094 0.019 0.000 1.045 25 V CA -0.660 61.652 62.300 0.020 0.000 0.899 25 V CB 0.971 32.802 31.823 0.014 0.000 1.006 25 V HN 0.327 nan 8.190 nan 0.000 0.470 26 L N 7.157 128.392 121.223 0.020 0.000 2.628 26 L HA 0.185 4.526 4.340 0.001 0.000 0.292 26 L C 0.551 177.426 176.870 0.010 0.000 1.250 26 L CA 1.310 56.158 54.840 0.014 0.000 0.892 26 L CB 0.196 42.262 42.059 0.013 0.000 1.138 26 L HN 0.989 nan 8.230 nan 0.000 0.502 27 T N 0.495 115.052 114.554 0.004 0.000 2.816 27 T HA 0.681 5.031 4.350 0.001 0.000 0.299 27 T C -0.019 174.678 174.700 -0.004 0.000 1.230 27 T CA -0.329 61.773 62.100 0.002 0.000 1.007 27 T CB 1.090 69.959 68.868 0.002 0.000 1.289 27 T HN 0.811 nan 8.240 nan 0.000 0.508 28 T N -1.523 113.031 114.554 -0.001 0.000 2.814 28 T HA 0.532 4.883 4.350 0.001 0.000 0.284 28 T C 1.801 176.494 174.700 -0.012 0.000 0.998 28 T CA -0.081 62.017 62.100 -0.004 0.000 0.935 28 T CB 0.185 69.057 68.868 0.006 0.000 1.167 28 T HN 0.996 nan 8.240 nan 0.000 0.545 29 G N -0.335 108.457 108.800 -0.012 0.000 2.422 29 G HA2 0.061 4.021 3.960 0.001 0.000 0.218 29 G HA3 0.061 4.021 3.960 0.001 0.000 0.218 29 G C 1.503 176.403 174.900 0.000 0.000 1.146 29 G CA 0.422 45.516 45.100 -0.011 0.000 0.769 29 G HN 1.011 nan 8.290 nan 0.000 0.547 30 G N -0.290 108.512 108.800 0.005 0.000 2.679 30 G HA2 0.331 4.292 3.960 0.001 0.000 0.212 30 G HA3 0.331 4.292 3.960 0.001 0.000 0.212 30 G C 1.269 176.172 174.900 0.005 0.000 1.137 30 G CA 0.595 45.699 45.100 0.006 0.000 0.787 30 G HN 1.470 nan 8.290 nan 0.000 0.534 31 G N -0.665 108.136 108.800 0.002 0.000 2.132 31 G HA2 -0.254 3.706 3.960 0.001 0.000 0.234 31 G HA3 -0.254 3.706 3.960 0.001 0.000 0.234 31 G C 0.003 174.906 174.900 0.005 0.000 0.989 31 G CA -0.015 45.087 45.100 0.003 0.000 0.676 31 G HN 0.584 nan 8.290 nan 0.000 0.522 32 N N 1.825 120.529 118.700 0.006 0.000 2.422 32 N HA 0.495 5.236 4.740 0.001 0.000 0.264 32 N C -2.602 172.914 175.510 0.009 0.000 1.063 32 N CA -1.330 51.725 53.050 0.008 0.000 0.959 32 N CB 1.172 39.665 38.487 0.010 0.000 1.087 32 N HN 0.043 nan 8.380 nan 0.000 0.483 33 P HA -0.016 nan 4.420 nan 0.000 0.265 33 P C -0.689 176.618 177.300 0.011 0.000 1.222 33 P CA -0.083 63.023 63.100 0.009 0.000 0.767 33 P CB 0.513 32.218 31.700 0.009 0.000 0.801 34 V N 4.372 124.293 119.914 0.012 0.000 2.470 34 V HA 0.162 4.282 4.120 0.001 0.000 0.276 34 V C 1.807 177.908 176.094 0.012 0.000 1.040 34 V CA 0.801 63.110 62.300 0.015 0.000 1.008 34 V CB 0.444 32.277 31.823 0.016 0.000 0.990 34 V HN 0.772 nan 8.190 nan 0.000 0.477 35 G N 3.116 111.923 108.800 0.012 0.000 2.395 35 G HA2 -0.061 3.899 3.960 0.001 0.000 0.214 35 G HA3 -0.061 3.899 3.960 0.001 0.000 0.214 35 G C 0.395 175.299 174.900 0.007 0.000 1.177 35 G CA 0.448 45.554 45.100 0.009 0.000 0.794 35 G HN 0.652 nan 8.290 nan 0.000 0.532 36 D N -0.509 119.896 120.400 0.008 0.000 2.476 36 D HA 0.222 4.862 4.640 0.001 0.000 0.251 36 D C -0.032 176.272 176.300 0.007 0.000 1.291 36 D CA -0.541 53.461 54.000 0.004 0.000 0.939 36 D CB 1.324 42.123 40.800 -0.001 0.000 1.221 36 D HN 0.284 nan 8.370 nan 0.000 0.567 37 K N 3.736 124.140 120.400 0.006 0.000 2.699 37 K HA 0.318 4.639 4.320 0.001 0.000 0.210 37 K C 0.076 176.675 176.600 -0.003 0.000 1.076 37 K CA -0.152 56.143 56.287 0.012 0.000 1.109 37 K CB 0.269 32.779 32.500 0.017 0.000 0.862 37 K HN 0.302 nan 8.250 nan 0.000 0.470 38 L N -0.662 120.551 121.223 -0.015 0.000 2.766 38 L HA 0.292 4.632 4.340 0.001 0.000 0.241 38 L C -0.282 176.560 176.870 -0.047 0.000 1.080 38 L CA -0.298 54.525 54.840 -0.029 0.000 0.909 38 L CB 0.544 42.589 42.059 -0.024 0.000 1.277 38 L HN 0.239 nan 8.230 nan 0.000 0.510 39 N N 0.502 119.175 118.700 -0.045 0.000 2.531 39 N HA 0.243 4.984 4.740 0.001 0.000 0.268 39 N C -0.700 174.767 175.510 -0.071 0.000 1.023 39 N CA -0.081 52.932 53.050 -0.061 0.000 0.896 39 N CB 1.902 40.363 38.487 -0.044 0.000 1.233 39 N HN -0.107 nan 8.380 nan 0.000 0.512 40 S N 1.400 117.026 115.700 -0.123 0.000 2.569 40 S HA 0.050 4.520 4.470 0.001 0.000 0.274 40 S C 0.555 175.103 174.600 -0.087 0.000 1.353 40 S CA -0.392 57.719 58.200 -0.149 0.000 1.023 40 S CB 0.783 63.796 63.200 -0.311 0.000 0.876 40 S HN 0.370 nan 8.310 nan 0.000 0.540 41 L N 3.407 124.599 121.223 -0.052 0.000 2.410 41 L HA 0.376 4.716 4.340 0.001 0.000 0.273 41 L C 0.250 177.100 176.870 -0.033 0.000 1.152 41 L CA 0.649 55.474 54.840 -0.024 0.000 0.855 41 L CB -0.042 42.021 42.059 0.005 0.000 1.129 41 L HN 0.995 nan 8.230 nan 0.000 0.463 42 T N 1.186 115.723 114.554 -0.028 0.000 2.993 42 T HA 0.261 4.611 4.350 0.001 0.000 0.312 42 T C -0.390 174.300 174.700 -0.016 0.000 1.115 42 T CA -0.738 61.346 62.100 -0.027 0.000 1.027 42 T CB 1.552 70.396 68.868 -0.040 0.000 1.116 42 T HN 0.370 nan 8.240 nan 0.000 0.464 43 V N 3.205 123.113 119.914 -0.011 0.000 2.341 43 V HA 0.571 4.691 4.120 0.001 0.000 0.248 43 V C 0.754 176.842 176.094 -0.010 0.000 1.107 43 V CA 1.610 63.906 62.300 -0.007 0.000 1.069 43 V CB -1.020 30.801 31.823 -0.003 0.000 1.177 43 V HN 1.823 nan 8.190 nan 0.000 0.492 44 G N 6.870 115.664 108.800 -0.011 0.000 2.690 44 G HA2 -0.096 3.864 3.960 0.001 0.000 0.686 44 G HA3 -0.096 3.864 3.960 0.001 0.000 0.686 44 G C -2.005 172.886 174.900 -0.016 0.000 1.277 44 G CA -0.290 44.803 45.100 -0.012 0.000 0.799 44 G HN 0.543 nan 8.290 nan 0.000 0.613 45 P HA 0.141 nan 4.420 nan 0.000 0.237 45 P C 1.122 178.409 177.300 -0.022 0.000 1.178 45 P CA 0.810 63.898 63.100 -0.020 0.000 0.766 45 P CB 0.217 31.907 31.700 -0.017 0.000 0.876 46 R N -1.133 119.356 120.500 -0.018 0.000 2.590 46 R HA 0.387 4.727 4.340 0.001 0.000 0.410 46 R C 0.759 177.049 176.300 -0.017 0.000 1.010 46 R CA -0.089 56.000 56.100 -0.018 0.000 1.155 46 R CB 0.302 30.594 30.300 -0.014 0.000 1.455 46 R HN 0.073 nan 8.270 nan 0.000 0.567 47 G N 0.479 109.268 108.800 -0.017 0.000 2.511 47 G HA2 0.539 4.500 3.960 0.001 0.000 0.316 47 G HA3 0.539 4.500 3.960 0.001 0.000 0.316 47 G C -2.400 172.490 174.900 -0.018 0.000 1.210 47 G CA -1.354 43.737 45.100 -0.014 0.000 0.969 47 G HN -0.100 nan 8.290 nan 0.000 0.492 48 P HA 0.256 nan 4.420 nan 0.000 0.277 48 P C -0.358 176.933 177.300 -0.014 0.000 1.276 48 P CA -0.648 62.445 63.100 -0.011 0.000 0.788 48 P CB 0.744 32.444 31.700 -0.001 0.000 1.114 49 L N 0.450 121.667 121.223 -0.010 0.000 2.325 49 L HA 0.312 4.652 4.340 0.001 0.000 0.279 49 L C -0.592 176.294 176.870 0.027 0.000 1.054 49 L CA -0.883 53.953 54.840 -0.006 0.000 0.804 49 L CB 0.511 42.558 42.059 -0.020 0.000 1.200 49 L HN 0.083 nan 8.230 nan 0.000 0.436 50 L N 4.651 125.895 121.223 0.034 0.000 2.307 50 L HA 0.182 4.522 4.340 0.001 0.000 0.282 50 L C 1.230 178.145 176.870 0.075 0.000 1.051 50 L CA -0.252 54.615 54.840 0.045 0.000 0.804 50 L CB 1.434 43.512 42.059 0.032 0.000 1.197 50 L HN 0.568 nan 8.230 nan 0.000 0.431 51 V N 0.753 120.706 119.914 0.065 0.000 2.688 51 V HA -0.269 3.852 4.120 0.001 0.000 0.256 51 V C 1.984 178.118 176.094 0.066 0.000 1.084 51 V CA 1.326 63.667 62.300 0.069 0.000 1.103 51 V CB -0.975 30.874 31.823 0.043 0.000 0.688 51 V HN 0.954 nan 8.190 nan 0.000 0.480 52 Q N 0.498 120.331 119.800 0.055 0.000 2.181 52 Q HA -0.196 4.144 4.340 0.001 0.000 0.205 52 Q C 1.219 177.257 176.000 0.063 0.000 0.980 52 Q CA 1.447 57.278 55.803 0.047 0.000 0.862 52 Q CB -0.157 28.602 28.738 0.035 0.000 0.905 52 Q HN 0.727 nan 8.270 nan 0.000 0.429 53 D N 0.332 120.788 120.400 0.094 0.000 2.441 53 D HA -0.035 4.606 4.640 0.001 0.000 0.243 53 D C 0.992 177.379 176.300 0.145 0.000 1.257 53 D CA -0.043 54.032 54.000 0.125 0.000 1.027 53 D CB 0.880 41.779 40.800 0.164 0.000 1.084 53 D HN 0.157 nan 8.370 nan 0.000 0.514 54 V N 1.575 121.540 119.914 0.085 0.000 2.788 54 V HA -0.106 4.015 4.120 0.001 0.000 0.251 54 V C 2.219 178.345 176.094 0.054 0.000 1.068 54 V CA 0.303 62.634 62.300 0.052 0.000 1.090 54 V CB -0.360 31.482 31.823 0.031 0.000 0.710 54 V HN 0.273 nan 8.190 nan 0.000 0.467 55 V N 0.492 120.454 119.914 0.081 0.000 2.233 55 V HA -0.254 3.866 4.120 0.001 0.000 0.247 55 V C 2.341 178.507 176.094 0.119 0.000 1.050 55 V CA 2.904 65.253 62.300 0.081 0.000 1.010 55 V CB -0.927 30.946 31.823 0.082 0.000 0.637 55 V HN 0.628 nan 8.190 nan 0.000 0.444 56 F N 1.571 121.524 119.950 0.006 0.000 2.026 56 F HA -0.251 4.276 4.527 0.001 0.000 0.296 56 F C 2.530 178.343 175.800 0.022 0.000 1.133 56 F CA 2.533 60.538 58.000 0.007 0.000 1.188 56 F CB -1.286 37.715 39.000 0.003 0.000 0.968 56 F HN 0.158 nan 8.300 nan 0.000 0.476 57 T N 0.021 114.380 114.554 -0.325 0.000 2.653 57 T HA -0.338 4.013 4.350 0.001 0.000 0.268 57 T C 1.547 176.103 174.700 -0.239 0.000 1.035 57 T CA 2.077 63.926 62.100 -0.418 0.000 1.154 57 T CB -0.800 67.973 68.868 -0.157 0.000 0.862 57 T HN 0.529 nan 8.240 nan 0.000 0.441 58 D N 0.393 120.733 120.400 -0.100 0.000 2.149 58 D HA -0.131 4.509 4.640 0.001 0.000 0.198 58 D C 2.138 178.433 176.300 -0.009 0.000 0.990 58 D CA 1.387 55.366 54.000 -0.036 0.000 0.839 58 D CB -0.056 40.742 40.800 -0.002 0.000 0.948 58 D HN 0.558 nan 8.370 nan 0.000 0.460 59 E N -1.283 118.904 120.200 -0.022 0.000 2.042 59 E HA -0.128 4.223 4.350 0.001 0.000 0.189 59 E C 1.932 178.569 176.600 0.061 0.000 0.974 59 E CA 0.391 56.812 56.400 0.035 0.000 0.806 59 E CB -0.089 29.639 29.700 0.046 0.000 0.769 59 E HN 0.172 nan 8.360 nan 0.000 0.451 60 M N 1.234 120.785 119.600 -0.082 0.000 2.106 60 M HA -0.136 4.345 4.480 0.001 0.000 0.259 60 M C 2.032 178.350 176.300 0.030 0.000 1.068 60 M CA 1.904 57.181 55.300 -0.038 0.000 1.100 60 M CB -0.688 31.678 32.600 -0.390 0.000 1.351 60 M HN 0.194 nan 8.290 nan 0.000 0.404 61 A N -1.700 121.078 122.820 -0.069 0.000 1.908 61 A HA -0.265 4.055 4.320 0.001 0.000 0.218 61 A C 2.166 179.741 177.584 -0.016 0.000 1.181 61 A CA 2.330 54.337 52.037 -0.050 0.000 0.627 61 A CB -1.259 17.704 19.000 -0.062 0.000 0.818 61 A HN 0.762 nan 8.150 nan 0.000 0.445 62 H N -2.333 116.727 119.070 -0.017 0.000 2.395 62 H HA -0.063 4.493 4.556 0.001 0.000 0.299 62 H C 1.674 177.002 175.328 -0.001 0.000 1.070 62 H CA 1.691 57.732 56.048 -0.013 0.000 1.356 62 H CB -0.234 29.527 29.762 -0.002 0.000 1.401 62 H HN 0.466 nan 8.280 nan 0.000 0.524 63 F N 1.553 121.544 119.950 0.069 0.000 2.134 63 F HA -0.184 4.344 4.527 0.001 0.000 0.299 63 F C 1.574 177.349 175.800 -0.042 0.000 1.097 63 F CA 1.633 59.651 58.000 0.029 0.000 1.264 63 F CB -0.291 38.724 39.000 0.024 0.000 1.001 63 F HN 0.204 nan 8.300 nan 0.000 0.479 64 D N 0.391 120.645 120.400 -0.242 0.000 2.403 64 D HA -0.101 4.540 4.640 0.001 0.000 0.227 64 D C 1.076 177.190 176.300 -0.311 0.000 0.995 64 D CA 0.796 54.606 54.000 -0.317 0.000 0.928 64 D CB -0.224 40.507 40.800 -0.114 0.000 0.887 64 D HN 0.461 nan 8.370 nan 0.000 0.529 65 R N 0.049 120.353 120.500 -0.327 0.000 2.690 65 R HA 0.193 4.534 4.340 0.001 0.000 0.419 65 R C 0.993 177.119 176.300 -0.289 0.000 1.090 65 R CA -0.124 55.808 56.100 -0.280 0.000 1.064 65 R CB 0.645 30.791 30.300 -0.257 0.000 1.391 65 R HN 0.087 nan 8.270 nan 0.000 0.586 66 E N 0.872 120.884 120.200 -0.313 0.000 2.016 66 E HA -0.032 4.319 4.350 0.001 0.000 0.190 66 E C 0.143 176.657 176.600 -0.143 0.000 0.985 66 E CA 0.710 56.950 56.400 -0.267 0.000 0.802 66 E CB 0.175 29.714 29.700 -0.267 0.000 0.762 66 E HN -0.025 nan 8.360 nan 0.000 0.448 67 R N 1.415 121.849 120.500 -0.111 0.000 2.538 67 R HA 0.111 4.452 4.340 0.001 0.000 0.282 67 R C 0.192 176.503 176.300 0.020 0.000 1.009 67 R CA 0.338 56.434 56.100 -0.006 0.000 1.063 67 R CB -0.211 30.065 30.300 -0.040 0.000 0.945 67 R HN 0.265 nan 8.270 nan 0.000 0.414 68 I N -0.007 120.612 120.570 0.082 0.000 3.108 68 I HA 0.694 4.865 4.170 0.001 0.000 0.312 68 I C -2.072 174.040 176.117 -0.008 0.000 1.095 68 I CA -2.894 58.422 61.300 0.027 0.000 1.000 68 I CB 2.369 40.400 38.000 0.052 0.000 1.229 68 I HN 0.430 nan 8.210 nan 0.000 0.454 69 P HA 0.078 nan 4.420 nan 0.000 0.264 69 P C -0.906 176.365 177.300 -0.049 0.000 1.193 69 P CA 0.203 63.268 63.100 -0.058 0.000 0.763 69 P CB 0.382 32.018 31.700 -0.107 0.000 0.810 70 E N 2.739 122.931 120.200 -0.013 0.000 2.371 70 E HA 0.253 4.604 4.350 0.001 0.000 0.257 70 E C -0.371 176.216 176.600 -0.023 0.000 1.134 70 E CA -1.006 55.391 56.400 -0.005 0.000 0.919 70 E CB 0.451 30.165 29.700 0.023 0.000 1.025 70 E HN 0.145 nan 8.360 nan 0.000 0.438 71 R N 0.871 121.359 120.500 -0.020 0.000 2.538 71 R HA -0.065 4.276 4.340 0.001 0.000 0.273 71 R C 0.825 177.113 176.300 -0.021 0.000 0.967 71 R CA 0.332 56.411 56.100 -0.036 0.000 1.101 71 R CB 0.066 30.372 30.300 0.010 0.000 0.908 71 R HN 0.516 nan 8.270 nan 0.000 0.411 72 V N 2.704 122.589 119.914 -0.048 0.000 2.720 72 V HA -0.113 4.008 4.120 0.001 0.000 0.256 72 V C 0.740 176.833 176.094 -0.001 0.000 1.082 72 V CA 1.351 63.635 62.300 -0.027 0.000 1.101 72 V CB -0.335 31.457 31.823 -0.052 0.000 0.693 72 V HN 0.473 nan 8.190 nan 0.000 0.479 73 V N -2.125 117.812 119.914 0.038 0.000 3.120 73 V HA 0.479 4.600 4.120 0.001 0.000 0.303 73 V C 0.042 176.279 176.094 0.239 0.000 1.238 73 V CA -1.015 61.358 62.300 0.122 0.000 1.008 73 V CB 1.760 33.725 31.823 0.238 0.000 1.064 73 V HN 0.402 nan 8.190 nan 0.000 0.434 74 H N 0.506 119.604 119.070 0.046 0.000 2.839 74 H HA -0.234 4.323 4.556 0.001 0.000 0.298 74 H C 1.521 176.882 175.328 0.054 0.000 1.224 74 H CA 0.625 56.714 56.048 0.068 0.000 1.144 74 H CB -0.818 28.996 29.762 0.087 0.000 1.372 74 H HN 0.967 nan 8.280 nan 0.000 0.408 75 A N 0.788 123.676 122.820 0.114 0.000 1.883 75 A HA -0.143 4.178 4.320 0.001 0.000 0.217 75 A C 1.530 179.181 177.584 0.112 0.000 1.186 75 A CA 1.696 53.786 52.037 0.089 0.000 0.624 75 A CB -0.036 18.995 19.000 0.051 0.000 0.822 75 A HN 0.291 nan 8.150 nan 0.000 0.444 76 K N 0.010 120.472 120.400 0.103 0.000 2.285 76 K HA 0.497 4.818 4.320 0.001 0.000 0.286 76 K C -0.049 176.646 176.600 0.158 0.000 1.072 76 K CA 0.707 57.066 56.287 0.120 0.000 0.913 76 K CB 0.404 32.956 32.500 0.087 0.000 1.067 76 K HN 0.405 nan 8.250 nan 0.000 0.479 77 G N 1.468 110.379 108.800 0.185 0.000 2.600 77 G HA2 0.680 4.641 3.960 0.001 0.000 0.293 77 G HA3 0.680 4.641 3.960 0.001 0.000 0.293 77 G C -1.724 173.287 174.900 0.185 0.000 1.408 77 G CA -0.483 44.717 45.100 0.167 0.000 0.782 77 G HN 0.726 nan 8.290 nan 0.000 0.482 78 A N -1.492 121.354 122.820 0.043 0.000 2.350 78 A HA 1.030 5.350 4.320 0.001 0.000 0.318 78 A C 0.205 177.816 177.584 0.046 0.000 1.132 78 A CA -0.075 52.032 52.037 0.116 0.000 0.811 78 A CB 1.823 20.854 19.000 0.051 0.000 1.313 78 A HN 2.145 nan 8.150 nan 0.000 0.454 79 G N -1.582 107.277 108.800 0.098 0.000 2.690 79 G HA2 0.875 4.836 3.960 0.001 0.000 0.291 79 G HA3 0.875 4.836 3.960 0.001 0.000 0.291 79 G C -0.887 173.978 174.900 -0.059 0.000 1.403 79 G CA 0.092 45.134 45.100 -0.096 0.000 0.864 79 G HN 2.130 nan 8.290 nan 0.000 0.480 80 A N -0.517 122.117 122.820 -0.310 0.000 2.569 80 A HA 0.739 5.060 4.320 0.001 0.000 0.292 80 A C -1.895 175.410 177.584 -0.465 0.000 1.032 80 A CA -0.780 51.148 52.037 -0.181 0.000 0.669 80 A CB 0.500 19.561 19.000 0.102 0.000 1.290 80 A HN 0.940 nan 8.150 nan 0.000 0.422 81 F N -0.028 119.972 119.950 0.083 0.000 2.594 81 F HA 0.929 5.457 4.527 0.001 0.000 0.335 81 F C 1.194 177.035 175.800 0.067 0.000 1.058 81 F CA 0.433 58.475 58.000 0.069 0.000 0.981 81 F CB 2.104 41.139 39.000 0.059 0.000 1.289 81 F HN 1.219 nan 8.300 nan 0.000 0.490 82 G N -0.353 108.620 108.800 0.287 0.000 2.649 82 G HA2 0.424 4.385 3.960 0.001 0.000 0.078 82 G HA3 0.424 4.385 3.960 0.001 0.000 0.078 82 G C -1.732 173.385 174.900 0.362 0.000 1.110 82 G CA 0.135 45.384 45.100 0.248 0.000 1.269 82 G HN 0.941 nan 8.290 nan 0.000 0.581 83 Y N -2.034 118.335 120.300 0.115 0.000 2.852 83 Y HA 0.776 5.326 4.550 0.001 0.000 0.350 83 Y C -2.052 173.983 175.900 0.225 0.000 1.272 83 Y CA -1.781 56.406 58.100 0.145 0.000 1.086 83 Y CB 1.177 39.707 38.460 0.118 0.000 1.408 83 Y HN 1.013 nan 8.280 nan 0.000 0.447 84 F N 1.534 121.600 119.950 0.194 0.000 2.551 84 F HA 0.726 5.253 4.527 0.001 0.000 0.316 84 F C -1.048 174.952 175.800 0.333 0.000 1.089 84 F CA -0.825 57.263 58.000 0.147 0.000 0.915 84 F CB 2.236 41.350 39.000 0.190 0.000 1.186 84 F HN 0.758 nan 8.300 nan 0.000 0.456 85 E N 4.138 124.076 120.200 -0.435 0.000 2.314 85 E HA 0.570 4.920 4.350 0.001 0.000 0.272 85 E C -1.791 174.463 176.600 -0.577 0.000 0.884 85 E CA -0.913 55.310 56.400 -0.295 0.000 0.753 85 E CB 2.478 32.234 29.700 0.092 0.000 1.213 85 E HN 0.532 nan 8.360 nan 0.000 0.432 86 V N 2.545 122.275 119.914 -0.307 0.000 2.607 86 V HA 0.263 4.383 4.120 0.001 0.000 0.289 86 V C 0.884 176.976 176.094 -0.004 0.000 1.053 86 V CA 0.150 62.366 62.300 -0.140 0.000 0.996 86 V CB 1.235 33.072 31.823 0.025 0.000 0.995 86 V HN 0.953 nan 8.190 nan 0.000 0.476 87 T N -0.777 113.827 114.554 0.083 0.000 3.192 87 T HA 0.353 4.703 4.350 0.001 0.000 0.295 87 T C -0.057 174.649 174.700 0.009 0.000 0.947 87 T CA -0.098 62.057 62.100 0.091 0.000 0.916 87 T CB -0.159 68.812 68.868 0.172 0.000 1.169 87 T HN 0.693 nan 8.240 nan 0.000 0.540 88 H N 0.382 119.483 119.070 0.050 0.000 3.046 88 H HA 0.620 5.176 4.556 0.001 0.000 0.361 88 H C -1.801 173.565 175.328 0.063 0.000 1.235 88 H CA -0.797 55.285 56.048 0.058 0.000 1.146 88 H CB 1.707 31.506 29.762 0.062 0.000 1.859 88 H HN 0.070 nan 8.280 nan 0.000 0.548 89 D N 2.336 122.828 120.400 0.153 0.000 2.303 89 D HA 0.185 4.826 4.640 0.001 0.000 0.236 89 D C 0.291 176.640 176.300 0.083 0.000 1.068 89 D CA -0.413 53.648 54.000 0.103 0.000 0.830 89 D CB 0.884 41.720 40.800 0.060 0.000 1.109 89 D HN 0.683 nan 8.370 nan 0.000 0.496 90 I N 1.209 121.817 120.570 0.063 0.000 3.817 90 I HA 0.134 4.305 4.170 0.001 0.000 0.325 90 I C 1.351 177.475 176.117 0.010 0.000 1.550 90 I CA -0.444 60.885 61.300 0.047 0.000 1.100 90 I CB 0.264 38.301 38.000 0.063 0.000 1.216 90 I HN 0.167 nan 8.210 nan 0.000 0.481 91 T N -0.606 113.958 114.554 0.016 0.000 3.052 91 T HA -0.130 4.221 4.350 0.001 0.000 0.270 91 T C 1.758 176.432 174.700 -0.044 0.000 1.147 91 T CA 1.364 63.479 62.100 0.025 0.000 1.089 91 T CB -0.523 68.367 68.868 0.038 0.000 0.875 91 T HN 0.683 nan 8.240 nan 0.000 0.541 92 R N -0.764 119.639 120.500 -0.161 0.000 2.119 92 R HA 0.049 4.390 4.340 0.001 0.000 0.222 92 R C 1.608 177.746 176.300 -0.269 0.000 1.088 92 R CA 0.903 56.835 56.100 -0.280 0.000 0.984 92 R CB -0.586 29.422 30.300 -0.487 0.000 0.884 92 R HN 0.410 nan 8.270 nan 0.000 0.447 93 Y N 1.098 121.383 120.300 -0.024 0.000 2.266 93 Y HA 0.206 4.756 4.550 0.001 0.000 0.294 93 Y C 1.266 177.145 175.900 -0.035 0.000 1.127 93 Y CA 0.375 58.451 58.100 -0.040 0.000 1.140 93 Y CB -0.001 38.419 38.460 -0.066 0.000 1.071 93 Y HN 0.014 nan 8.280 nan 0.000 0.525 94 S N -0.036 115.748 115.700 0.140 0.000 2.542 94 S HA 0.459 4.930 4.470 0.001 0.000 0.293 94 S C -0.221 174.450 174.600 0.118 0.000 1.089 94 S CA -0.867 57.398 58.200 0.108 0.000 0.961 94 S CB 1.226 64.503 63.200 0.128 0.000 1.062 94 S HN 0.263 nan 8.310 nan 0.000 0.483 95 K N 2.406 122.852 120.400 0.076 0.000 2.493 95 K HA 0.595 4.916 4.320 0.001 0.000 0.207 95 K C 0.421 177.040 176.600 0.032 0.000 1.033 95 K CA -0.104 56.217 56.287 0.056 0.000 1.161 95 K CB 0.026 32.541 32.500 0.024 0.000 0.873 95 K HN 0.533 nan 8.250 nan 0.000 0.491 96 A N 1.655 124.500 122.820 0.043 0.000 2.520 96 A HA 0.073 4.393 4.320 0.001 0.000 0.235 96 A C 0.652 178.146 177.584 -0.150 0.000 1.065 96 A CA -0.171 51.788 52.037 -0.130 0.000 0.764 96 A CB 0.296 19.090 19.000 -0.344 0.000 1.002 96 A HN 0.391 nan 8.150 nan 0.000 0.502 97 K N 1.434 121.718 120.400 -0.194 0.000 2.365 97 K HA -0.049 4.272 4.320 0.001 0.000 0.199 97 K C 1.489 177.973 176.600 -0.194 0.000 1.045 97 K CA 0.962 57.159 56.287 -0.151 0.000 0.962 97 K CB -0.107 32.325 32.500 -0.113 0.000 0.759 97 K HN 0.501 nan 8.250 nan 0.000 0.469 98 V N 0.607 120.303 119.914 -0.363 0.000 2.871 98 V HA -0.120 4.001 4.120 0.001 0.000 0.256 98 V C 0.694 176.681 176.094 -0.178 0.000 1.082 98 V CA 1.363 63.472 62.300 -0.318 0.000 1.105 98 V CB -0.205 31.318 31.823 -0.500 0.000 0.713 98 V HN 0.142 nan 8.190 nan 0.000 0.473 99 F N -0.261 119.739 119.950 0.083 0.000 2.653 99 F HA 0.371 4.898 4.527 0.001 0.000 0.304 99 F C 1.526 177.325 175.800 -0.002 0.000 1.092 99 F CA -0.398 57.658 58.000 0.095 0.000 1.279 99 F CB -0.643 38.416 39.000 0.099 0.000 1.044 99 F HN 0.123 nan 8.300 nan 0.000 0.564 100 E N 1.525 121.736 120.200 0.020 0.000 2.039 100 E HA -0.257 4.094 4.350 0.001 0.000 0.238 100 E C 0.464 177.053 176.600 -0.018 0.000 0.952 100 E CA 2.306 58.656 56.400 -0.082 0.000 0.894 100 E CB -0.331 29.174 29.700 -0.325 0.000 0.839 100 E HN 0.598 nan 8.360 nan 0.000 0.567 101 H N -1.699 117.422 119.070 0.085 0.000 2.630 101 H HA 0.491 5.048 4.556 0.001 0.000 0.343 101 H C -0.191 175.178 175.328 0.069 0.000 1.232 101 H CA -1.083 55.004 56.048 0.065 0.000 1.294 101 H CB 0.308 30.094 29.762 0.041 0.000 1.746 101 H HN 0.095 nan 8.280 nan 0.000 0.593 102 I N 0.733 121.460 120.570 0.263 0.000 2.529 102 I HA 0.248 4.418 4.170 0.001 0.000 0.284 102 I C 1.548 177.788 176.117 0.206 0.000 1.082 102 I CA 1.180 62.582 61.300 0.170 0.000 1.406 102 I CB 0.164 38.214 38.000 0.083 0.000 1.405 102 I HN 1.140 nan 8.210 nan 0.000 0.548 103 G N 5.000 113.881 108.800 0.135 0.000 2.175 103 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 103 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 103 G C 0.549 175.540 174.900 0.152 0.000 0.982 103 G CA -0.376 44.794 45.100 0.116 0.000 0.641 103 G HN 0.506 nan 8.290 nan 0.000 0.527 104 K N 1.777 122.269 120.400 0.154 0.000 2.165 104 K HA 0.187 4.508 4.320 0.001 0.000 0.270 104 K C 0.764 177.398 176.600 0.057 0.000 1.091 104 K CA -0.106 56.217 56.287 0.060 0.000 1.019 104 K CB -0.355 32.031 32.500 -0.190 0.000 1.101 104 K HN 0.570 nan 8.250 nan 0.000 0.397 105 R N 2.060 122.616 120.500 0.094 0.000 2.216 105 R HA 0.180 4.521 4.340 0.001 0.000 0.332 105 R C -0.099 176.315 176.300 0.190 0.000 1.056 105 R CA -0.202 55.986 56.100 0.145 0.000 0.901 105 R CB 0.581 30.935 30.300 0.090 0.000 1.039 105 R HN 0.209 nan 8.270 nan 0.000 0.456 106 T N 5.657 120.400 114.554 0.315 0.000 2.795 106 T HA 0.295 4.645 4.350 0.001 0.000 0.282 106 T C -2.180 172.721 174.700 0.336 0.000 0.980 106 T CA -1.723 60.563 62.100 0.310 0.000 1.012 106 T CB 1.449 70.555 68.868 0.397 0.000 0.936 106 T HN 0.388 nan 8.240 nan 0.000 0.457 107 P HA 0.285 nan 4.420 nan 0.000 0.271 107 P C -0.476 177.023 177.300 0.332 0.000 1.216 107 P CA -0.333 62.916 63.100 0.250 0.000 0.771 107 P CB 0.499 32.261 31.700 0.104 0.000 0.864 108 I N -0.592 120.138 120.570 0.267 0.000 3.264 108 I HA 0.937 5.108 4.170 0.001 0.000 0.309 108 I C -1.056 175.236 176.117 0.292 0.000 1.099 108 I CA -1.721 59.670 61.300 0.152 0.000 0.989 108 I CB 2.293 40.156 38.000 -0.229 0.000 1.250 108 I HN 0.313 nan 8.210 nan 0.000 0.478 109 A N 2.080 124.983 122.820 0.139 0.000 2.437 109 A HA 0.761 5.081 4.320 0.001 0.000 0.293 109 A C -1.294 176.235 177.584 -0.091 0.000 1.038 109 A CA -0.471 51.597 52.037 0.051 0.000 0.708 109 A CB 1.558 20.747 19.000 0.314 0.000 1.251 109 A HN 0.539 nan 8.150 nan 0.000 0.409 110 V N 1.713 121.459 119.914 -0.280 0.000 2.962 110 V HA 0.744 4.865 4.120 0.001 0.000 0.313 110 V C -0.089 175.701 176.094 -0.507 0.000 1.099 110 V CA -0.732 61.341 62.300 -0.378 0.000 0.971 110 V CB 2.235 33.788 31.823 -0.449 0.000 1.028 110 V HN 0.954 nan 8.190 nan 0.000 0.430 111 R N 1.770 121.876 120.500 -0.655 0.000 2.538 111 R HA 0.622 4.963 4.340 0.001 0.000 0.292 111 R C -1.845 174.039 176.300 -0.693 0.000 1.008 111 R CA -0.412 55.355 56.100 -0.555 0.000 0.896 111 R CB 1.421 31.652 30.300 -0.114 0.000 1.187 111 R HN 0.539 nan 8.270 nan 0.000 0.440 112 F N 1.297 121.076 119.950 -0.285 0.000 2.411 112 F HA 0.628 5.156 4.527 0.001 0.000 0.324 112 F C 0.600 176.298 175.800 -0.170 0.000 1.086 112 F CA -0.099 57.703 58.000 -0.330 0.000 1.028 112 F CB 1.903 40.464 39.000 -0.732 0.000 1.284 112 F HN 0.671 nan 8.300 nan 0.000 0.501 113 S N -1.858 113.970 115.700 0.214 0.000 2.688 113 S HA 0.478 4.948 4.470 0.001 0.000 0.266 113 S C -0.790 173.966 174.600 0.259 0.000 1.061 113 S CA -0.849 57.497 58.200 0.242 0.000 0.844 113 S CB 0.729 64.087 63.200 0.264 0.000 1.103 113 S HN 0.573 nan 8.310 nan 0.000 0.471 114 T N -0.119 114.522 114.554 0.144 0.000 3.440 114 T HA 0.771 5.122 4.350 0.001 0.000 0.308 114 T C 0.865 175.386 174.700 -0.299 0.000 1.249 114 T CA 0.265 62.373 62.100 0.013 0.000 0.903 114 T CB -0.181 68.694 68.868 0.012 0.000 2.240 114 T HN 0.965 nan 8.240 nan 0.000 0.546 115 V N -0.718 119.015 119.914 -0.302 0.000 5.044 115 V HA 0.367 4.488 4.120 0.001 0.000 0.132 115 V C 2.417 178.386 176.094 -0.209 0.000 1.180 115 V CA 0.218 62.231 62.300 -0.479 0.000 1.156 115 V CB -0.919 30.662 31.823 -0.403 0.000 1.523 115 V HN 0.815 nan 8.190 nan 0.000 0.618 116 A N 0.864 123.573 122.820 -0.185 0.000 1.972 116 A HA 0.186 4.507 4.320 0.001 0.000 0.219 116 A C 1.469 178.963 177.584 -0.150 0.000 1.169 116 A CA 1.663 53.582 52.037 -0.197 0.000 0.635 116 A CB -1.069 17.790 19.000 -0.236 0.000 0.810 116 A HN 0.773 nan 8.150 nan 0.000 0.446 117 G N -0.738 107.997 108.800 -0.109 0.000 2.572 117 G HA2 0.451 4.412 3.960 0.001 0.000 0.261 117 G HA3 0.451 4.412 3.960 0.001 0.000 0.261 117 G C -0.191 174.677 174.900 -0.052 0.000 1.197 117 G CA -0.337 44.715 45.100 -0.080 0.000 0.870 117 G HN 0.398 nan 8.290 nan 0.000 0.548 118 E N -0.566 119.609 120.200 -0.042 0.000 2.869 118 E HA 0.310 4.660 4.350 0.001 0.000 0.258 118 E C 1.790 178.396 176.600 0.011 0.000 1.354 118 E CA -0.215 56.175 56.400 -0.016 0.000 1.065 118 E CB 0.634 30.325 29.700 -0.015 0.000 1.215 118 E HN 0.271 nan 8.360 nan 0.000 0.659 119 S N -0.688 115.028 115.700 0.027 0.000 2.402 119 S HA -0.066 4.404 4.470 0.001 0.000 0.229 119 S C 1.682 176.303 174.600 0.034 0.000 1.021 119 S CA 1.014 59.240 58.200 0.045 0.000 0.974 119 S CB -0.256 62.978 63.200 0.057 0.000 0.800 119 S HN 0.639 nan 8.310 nan 0.000 0.484 120 G N 1.633 110.447 108.800 0.024 0.000 2.744 120 G HA2 0.045 4.006 3.960 0.001 0.000 0.211 120 G HA3 0.045 4.006 3.960 0.001 0.000 0.211 120 G C 0.604 175.514 174.900 0.016 0.000 1.143 120 G CA 0.325 45.437 45.100 0.019 0.000 0.788 120 G HN 0.576 nan 8.290 nan 0.000 0.534 121 S N -0.055 115.652 115.700 0.012 0.000 2.589 121 S HA 0.613 5.084 4.470 0.001 0.000 0.265 121 S C 0.379 174.993 174.600 0.024 0.000 1.342 121 S CA -0.084 58.122 58.200 0.009 0.000 1.005 121 S CB 1.543 64.741 63.200 -0.004 0.000 0.909 121 S HN 0.607 nan 8.310 nan 0.000 0.555 122 A N 0.822 123.657 122.820 0.024 0.000 2.264 122 A HA 0.449 4.770 4.320 0.001 0.000 0.304 122 A C 0.846 178.459 177.584 0.048 0.000 1.100 122 A CA -0.696 51.363 52.037 0.037 0.000 0.839 122 A CB 0.149 19.167 19.000 0.031 0.000 1.121 122 A HN 0.912 nan 8.150 nan 0.000 0.496 123 D N 0.501 120.943 120.400 0.071 0.000 2.091 123 D HA -0.085 4.556 4.640 0.001 0.000 0.199 123 D C 1.015 177.346 176.300 0.052 0.000 0.980 123 D CA 2.161 56.212 54.000 0.084 0.000 0.831 123 D CB -0.656 40.202 40.800 0.097 0.000 0.987 123 D HN 0.701 nan 8.370 nan 0.000 0.460 124 T N 0.529 115.109 114.554 0.044 0.000 4.216 124 T HA 0.260 4.611 4.350 0.001 0.000 0.221 124 T C 0.082 174.776 174.700 -0.010 0.000 0.939 124 T CA -0.359 61.743 62.100 0.004 0.000 1.218 124 T CB -0.346 68.485 68.868 -0.062 0.000 1.266 124 T HN -0.055 nan 8.240 nan 0.000 0.917 125 V N 1.751 121.663 119.914 -0.003 0.000 3.147 125 V HA 0.480 4.600 4.120 0.001 0.000 0.299 125 V C -0.475 175.608 176.094 -0.017 0.000 1.302 125 V CA -1.592 60.700 62.300 -0.014 0.000 1.015 125 V CB 2.271 34.083 31.823 -0.018 0.000 1.086 125 V HN 0.763 nan 8.190 nan 0.000 0.437 126 R N 3.254 123.732 120.500 -0.036 0.000 2.446 126 R HA 0.390 4.730 4.340 0.001 0.000 0.325 126 R C -1.067 175.204 176.300 -0.048 0.000 0.997 126 R CA 0.937 57.001 56.100 -0.061 0.000 1.010 126 R CB -0.356 29.877 30.300 -0.111 0.000 0.946 126 R HN 0.821 nan 8.270 nan 0.000 0.422 127 D N 3.613 124.013 120.400 -0.000 0.000 2.783 127 D HA 0.257 4.898 4.640 0.001 0.000 0.253 127 D C -2.814 173.566 176.300 0.133 0.000 1.206 127 D CA -1.038 52.996 54.000 0.056 0.000 0.740 127 D CB 1.827 42.635 40.800 0.014 0.000 1.313 127 D HN 0.196 nan 8.370 nan 0.000 0.427 128 P HA 0.503 nan 4.420 nan 0.000 0.274 128 P C -0.953 176.502 177.300 0.258 0.000 1.260 128 P CA -0.462 62.825 63.100 0.312 0.000 0.793 128 P CB 0.566 32.555 31.700 0.482 0.000 1.048 129 R N -0.537 120.152 120.500 0.315 0.000 2.599 129 R HA 0.633 4.973 4.340 0.001 0.000 0.295 129 R C -0.108 176.440 176.300 0.414 0.000 0.963 129 R CA -0.474 55.816 56.100 0.317 0.000 0.883 129 R CB 1.127 31.593 30.300 0.278 0.000 1.171 129 R HN 0.600 nan 8.270 nan 0.000 0.450 130 G N 2.483 111.560 108.800 0.461 0.000 2.351 130 G HA2 0.345 4.306 3.960 0.001 0.000 0.287 130 G HA3 0.345 4.306 3.960 0.001 0.000 0.287 130 G C -1.224 173.818 174.900 0.237 0.000 1.159 130 G CA 0.074 45.403 45.100 0.382 0.000 0.929 130 G HN 0.367 nan 8.290 nan 0.000 0.435 131 F N 3.436 123.365 119.950 -0.034 0.000 2.552 131 F HA 0.660 5.188 4.527 0.001 0.000 0.369 131 F C -0.097 175.490 175.800 -0.355 0.000 1.112 131 F CA -2.161 55.739 58.000 -0.167 0.000 1.129 131 F CB 1.191 40.159 39.000 -0.053 0.000 1.360 131 F HN 0.593 nan 8.300 nan 0.000 0.473 132 A N 5.411 127.995 122.820 -0.392 0.000 2.318 132 A HA 0.771 5.092 4.320 0.001 0.000 0.317 132 A C -1.427 175.546 177.584 -1.017 0.000 1.159 132 A CA -0.565 50.960 52.037 -0.852 0.000 0.799 132 A CB 1.100 19.287 19.000 -1.356 0.000 1.194 132 A HN 0.329 nan 8.150 nan 0.000 0.479 133 V N 2.081 121.556 119.914 -0.733 0.000 2.532 133 V HA 0.478 4.598 4.120 0.001 0.000 0.295 133 V C 0.209 176.067 176.094 -0.393 0.000 1.041 133 V CA -0.667 61.234 62.300 -0.665 0.000 0.926 133 V CB 1.596 32.779 31.823 -1.067 0.000 0.992 133 V HN 0.880 nan 8.190 nan 0.000 0.457 134 K N 3.681 123.923 120.400 -0.263 0.000 2.449 134 K HA 0.530 4.850 4.320 0.001 0.000 0.257 134 K C -1.590 174.717 176.600 -0.488 0.000 0.989 134 K CA -0.422 55.714 56.287 -0.251 0.000 0.916 134 K CB 0.584 32.928 32.500 -0.259 0.000 1.136 134 K HN 0.466 nan 8.250 nan 0.000 0.439 135 F N 3.871 123.567 119.950 -0.423 0.000 2.410 135 F HA 0.284 4.812 4.527 0.001 0.000 0.349 135 F C -0.406 175.226 175.800 -0.280 0.000 1.117 135 F CA -0.646 57.211 58.000 -0.239 0.000 1.104 135 F CB 0.609 39.518 39.000 -0.151 0.000 1.122 135 F HN 0.358 nan 8.300 nan 0.000 0.483 136 Y N 1.384 121.705 120.300 0.036 0.000 2.594 136 Y HA 0.393 4.944 4.550 0.001 0.000 0.342 136 Y C 0.665 176.514 175.900 -0.086 0.000 1.010 136 Y CA -1.037 56.987 58.100 -0.127 0.000 1.270 136 Y CB 0.439 38.664 38.460 -0.391 0.000 1.125 136 Y HN 0.581 nan 8.280 nan 0.000 0.513 137 T N -1.959 112.617 114.554 0.037 0.000 2.918 137 T HA 0.324 4.675 4.350 0.001 0.000 0.286 137 T C 0.808 175.485 174.700 -0.038 0.000 1.026 137 T CA -0.864 61.236 62.100 -0.001 0.000 1.031 137 T CB 1.588 70.431 68.868 -0.042 0.000 1.046 137 T HN 0.496 nan 8.240 nan 0.000 0.479 138 E N 0.397 120.574 120.200 -0.039 0.000 2.273 138 E HA -0.124 4.227 4.350 0.001 0.000 0.198 138 E C 1.123 177.695 176.600 -0.046 0.000 1.002 138 E CA 1.289 57.667 56.400 -0.037 0.000 0.828 138 E CB -0.027 29.656 29.700 -0.028 0.000 0.747 138 E HN 0.598 nan 8.360 nan 0.000 0.491 139 D N -0.937 119.425 120.400 -0.063 0.000 2.348 139 D HA 0.161 4.802 4.640 0.001 0.000 0.211 139 D C 0.875 177.134 176.300 -0.068 0.000 0.998 139 D CA 1.024 54.983 54.000 -0.069 0.000 0.873 139 D CB 0.777 41.520 40.800 -0.095 0.000 0.925 139 D HN 0.217 nan 8.370 nan 0.000 0.524 140 G N 0.042 108.803 108.800 -0.066 0.000 2.315 140 G HA2 -0.112 3.849 3.960 0.001 0.000 0.296 140 G HA3 -0.112 3.849 3.960 0.001 0.000 0.296 140 G C -1.168 173.690 174.900 -0.070 0.000 1.289 140 G CA -0.956 44.103 45.100 -0.067 0.000 0.996 140 G HN -0.016 nan 8.290 nan 0.000 0.487 141 N N -0.600 118.046 118.700 -0.089 0.000 2.524 141 N HA 0.629 5.369 4.740 0.001 0.000 0.283 141 N C -1.115 174.398 175.510 0.004 0.000 1.142 141 N CA -0.085 52.894 53.050 -0.119 0.000 0.984 141 N CB 1.334 39.684 38.487 -0.229 0.000 1.155 141 N HN 0.674 nan 8.380 nan 0.000 0.467 142 W N 2.394 123.581 121.300 -0.190 0.000 2.647 142 W HA 0.379 5.039 4.660 0.001 0.000 0.328 142 W C -1.599 174.876 176.519 -0.074 0.000 1.018 142 W CA -0.825 56.392 57.345 -0.215 0.000 1.245 142 W CB 0.704 29.915 29.460 -0.415 0.000 1.356 142 W HN 0.347 nan 8.180 nan 0.000 0.443 143 D N 6.165 126.505 120.400 -0.099 0.000 2.256 143 D HA 0.230 4.871 4.640 0.001 0.000 0.240 143 D C -0.796 175.222 176.300 -0.470 0.000 1.062 143 D CA -0.391 53.474 54.000 -0.225 0.000 0.832 143 D CB 2.338 43.099 40.800 -0.066 0.000 1.135 143 D HN 0.272 nan 8.370 nan 0.000 0.484 144 L N 3.885 124.754 121.223 -0.591 0.000 2.371 144 L HA 0.231 4.572 4.340 0.001 0.000 0.262 144 L C -0.815 175.778 176.870 -0.461 0.000 1.054 144 L CA -0.600 53.838 54.840 -0.670 0.000 0.924 144 L CB 0.748 42.267 42.059 -0.900 0.000 1.295 144 L HN 0.069 nan 8.230 nan 0.000 0.441 145 V N 4.772 124.481 119.914 -0.343 0.000 2.313 145 V HA 0.495 4.616 4.120 0.001 0.000 0.252 145 V C 0.967 176.961 176.094 -0.168 0.000 1.112 145 V CA -0.241 61.876 62.300 -0.304 0.000 0.984 145 V CB 0.318 31.935 31.823 -0.343 0.000 1.157 145 V HN 0.790 nan 8.190 nan 0.000 0.493 146 G N 3.478 112.188 108.800 -0.150 0.000 2.537 146 G HA2 0.523 4.483 3.960 0.001 0.000 0.308 146 G HA3 0.523 4.483 3.960 0.001 0.000 0.308 146 G C -0.654 174.289 174.900 0.072 0.000 1.237 146 G CA -0.724 44.367 45.100 -0.015 0.000 0.968 146 G HN 0.442 nan 8.290 nan 0.000 0.481 147 N N -0.304 118.483 118.700 0.144 0.000 2.566 147 N HA 0.121 4.861 4.740 0.001 0.000 0.299 147 N C 0.495 176.196 175.510 0.319 0.000 1.277 147 N CA -0.610 52.597 53.050 0.262 0.000 0.965 147 N CB 0.808 39.471 38.487 0.293 0.000 1.142 147 N HN 0.635 nan 8.380 nan 0.000 0.596 148 N N -0.649 118.279 118.700 0.380 0.000 2.322 148 N HA -0.021 4.720 4.740 0.001 0.000 0.216 148 N C -0.324 175.513 175.510 0.545 0.000 1.144 148 N CA -0.008 53.317 53.050 0.458 0.000 0.830 148 N CB 0.029 38.757 38.487 0.402 0.000 1.034 148 N HN 0.435 nan 8.380 nan 0.000 0.484 149 T N -0.756 113.960 114.554 0.269 0.000 2.885 149 T HA 0.333 4.683 4.350 0.001 0.000 0.322 149 T C -2.803 171.518 174.700 -0.631 0.000 1.387 149 T CA -1.224 60.603 62.100 -0.453 0.000 1.041 149 T CB 2.254 70.789 68.868 -0.556 0.000 1.287 149 T HN -0.178 nan 8.240 nan 0.000 0.491 150 P HA 0.266 nan 4.420 nan 0.000 0.249 150 P C 0.048 177.062 177.300 -0.476 0.000 1.229 150 P CA 0.075 62.767 63.100 -0.680 0.000 0.788 150 P CB -0.439 30.774 31.700 -0.811 0.000 1.072 151 I N -5.518 114.762 120.570 -0.483 0.000 2.865 151 I HA 0.642 4.813 4.170 0.001 0.000 0.302 151 I C -0.629 175.368 176.117 -0.200 0.000 1.140 151 I CA -1.504 59.566 61.300 -0.383 0.000 1.021 151 I CB 1.661 39.333 38.000 -0.546 0.000 1.233 151 I HN -0.340 nan 8.210 nan 0.000 0.427 152 F N 1.981 121.758 119.950 -0.289 0.000 2.697 152 F HA 0.619 5.146 4.527 0.001 0.000 0.386 152 F C 0.244 175.931 175.800 -0.188 0.000 1.154 152 F CA -1.056 56.864 58.000 -0.133 0.000 1.108 152 F CB 1.317 40.346 39.000 0.049 0.000 1.429 152 F HN 0.444 nan 8.300 nan 0.000 0.509 153 F N 1.210 120.729 119.950 -0.718 0.000 2.262 153 F HA 0.207 4.734 4.527 0.001 0.000 0.292 153 F C 0.686 176.343 175.800 -0.238 0.000 1.081 153 F CA 0.425 58.120 58.000 -0.509 0.000 1.355 153 F CB -0.495 38.045 39.000 -0.768 0.000 1.069 153 F HN 0.065 nan 8.300 nan 0.000 0.506 154 I N -0.929 119.736 120.570 0.159 0.000 2.797 154 I HA 0.502 4.672 4.170 0.001 0.000 0.307 154 I C 0.793 177.051 176.117 0.236 0.000 1.033 154 I CA -0.995 60.425 61.300 0.200 0.000 1.071 154 I CB 2.194 40.366 38.000 0.287 0.000 1.255 154 I HN 0.037 nan 8.210 nan 0.000 0.445 155 R N 0.383 120.980 120.500 0.163 0.000 2.437 155 R HA 0.362 4.703 4.340 0.001 0.000 0.257 155 R C -0.479 175.910 176.300 0.148 0.000 0.927 155 R CA -0.282 55.903 56.100 0.141 0.000 1.078 155 R CB 0.379 30.731 30.300 0.086 0.000 1.161 155 R HN 0.691 nan 8.270 nan 0.000 0.529 156 D N 0.493 120.995 120.400 0.170 0.000 2.492 156 D HA 0.286 4.926 4.640 0.001 0.000 0.248 156 D C 0.540 176.955 176.300 0.192 0.000 1.101 156 D CA -0.235 53.859 54.000 0.157 0.000 0.840 156 D CB 2.161 43.046 40.800 0.142 0.000 1.209 156 D HN 0.092 nan 8.370 nan 0.000 0.524 157 A N 4.426 127.339 122.820 0.156 0.000 1.958 157 A HA -0.204 4.117 4.320 0.001 0.000 0.221 157 A C 2.250 179.964 177.584 0.217 0.000 1.178 157 A CA 1.242 53.377 52.037 0.162 0.000 0.642 157 A CB -0.547 18.509 19.000 0.093 0.000 0.816 157 A HN 0.762 nan 8.150 nan 0.000 0.453 158 L N -1.559 119.769 121.223 0.174 0.000 2.129 158 L HA -0.200 4.141 4.340 0.001 0.000 0.212 158 L C 1.626 178.612 176.870 0.194 0.000 1.087 158 L CA 0.880 55.816 54.840 0.160 0.000 0.757 158 L CB -0.469 41.663 42.059 0.121 0.000 0.896 158 L HN 0.314 nan 8.230 nan 0.000 0.434 159 L N -1.563 119.812 121.223 0.254 0.000 2.627 159 L HA -0.024 4.317 4.340 0.001 0.000 0.232 159 L C 1.544 178.626 176.870 0.353 0.000 1.150 159 L CA 0.710 55.736 54.840 0.309 0.000 0.917 159 L CB -0.509 41.785 42.059 0.393 0.000 1.104 159 L HN 0.064 nan 8.230 nan 0.000 0.445 160 F N 1.862 121.924 119.950 0.187 0.000 2.179 160 F HA 0.079 4.606 4.527 0.001 0.000 0.292 160 F C -0.468 175.381 175.800 0.081 0.000 1.089 160 F CA 0.472 58.612 58.000 0.232 0.000 1.295 160 F CB -0.955 38.173 39.000 0.214 0.000 1.041 160 F HN 0.087 nan 8.300 nan 0.000 0.487 161 P HA -0.158 nan 4.420 nan 0.000 0.215 161 P C 1.651 178.662 177.300 -0.481 0.000 1.153 161 P CA 2.186 65.141 63.100 -0.242 0.000 0.853 161 P CB -0.217 31.399 31.700 -0.141 0.000 0.788 162 S N -0.463 115.043 115.700 -0.324 0.000 2.383 162 S HA -0.163 4.308 4.470 0.001 0.000 0.229 162 S C 1.719 175.921 174.600 -0.662 0.000 1.030 162 S CA 1.085 59.054 58.200 -0.384 0.000 1.002 162 S CB -1.263 61.809 63.200 -0.213 0.000 0.829 162 S HN 0.112 nan 8.310 nan 0.000 0.467 163 F N 3.123 122.539 119.950 -0.891 0.000 2.060 163 F HA -0.039 4.489 4.527 0.001 0.000 0.295 163 F C 1.875 177.220 175.800 -0.759 0.000 1.120 163 F CA 0.934 58.280 58.000 -1.090 0.000 1.205 163 F CB -0.597 38.049 39.000 -0.589 0.000 0.986 163 F HN 0.022 nan 8.300 nan 0.000 0.470 164 I N 0.536 120.480 120.570 -1.042 0.000 2.315 164 I HA -0.337 3.833 4.170 0.001 0.000 0.251 164 I C 2.500 178.269 176.117 -0.579 0.000 1.125 164 I CA 1.673 62.413 61.300 -0.933 0.000 1.392 164 I CB -1.836 35.753 38.000 -0.685 0.000 1.065 164 I HN 0.398 nan 8.210 nan 0.000 0.424 165 H N 0.360 119.083 119.070 -0.578 0.000 2.307 165 H HA -0.117 4.439 4.556 0.001 0.000 0.303 165 H C 2.489 177.532 175.328 -0.475 0.000 1.073 165 H CA 1.478 57.272 56.048 -0.424 0.000 1.338 165 H CB 0.201 29.772 29.762 -0.317 0.000 1.389 165 H HN 0.359 nan 8.280 nan 0.000 0.503 166 S N 0.606 116.034 115.700 -0.453 0.000 2.440 166 S HA -0.201 4.269 4.470 0.001 0.000 0.240 166 S C 1.777 176.058 174.600 -0.533 0.000 1.014 166 S CA 1.254 59.170 58.200 -0.473 0.000 0.980 166 S CB -0.058 62.796 63.200 -0.576 0.000 0.775 166 S HN 0.397 nan 8.310 nan 0.000 0.499 167 Q N 0.613 120.005 119.800 -0.681 0.000 2.373 167 Q HA 0.308 4.648 4.340 0.001 0.000 0.210 167 Q C 0.577 176.329 176.000 -0.414 0.000 0.913 167 Q CA 0.570 56.001 55.803 -0.621 0.000 0.911 167 Q CB 0.123 28.359 28.738 -0.838 0.000 1.040 167 Q HN 0.639 nan 8.270 nan 0.000 0.521 168 K N 0.926 121.103 120.400 -0.372 0.000 2.127 168 K HA 0.315 4.636 4.320 0.001 0.000 0.240 168 K C 0.181 176.624 176.600 -0.261 0.000 1.024 168 K CA -0.657 55.459 56.287 -0.285 0.000 0.918 168 K CB 0.798 33.151 32.500 -0.246 0.000 1.108 168 K HN -0.062 nan 8.250 nan 0.000 0.485 169 R N 1.171 121.513 120.500 -0.264 0.000 2.890 169 R HA -0.118 4.222 4.340 0.001 0.000 0.271 169 R C 0.572 176.755 176.300 -0.195 0.000 0.983 169 R CA 0.112 56.059 56.100 -0.255 0.000 1.145 169 R CB -0.021 30.033 30.300 -0.410 0.000 1.050 169 R HN 0.520 nan 8.270 nan 0.000 0.465 170 N N 1.602 120.222 118.700 -0.132 0.000 2.514 170 N HA 0.051 4.792 4.740 0.001 0.000 0.277 170 N C -1.719 173.752 175.510 -0.064 0.000 1.126 170 N CA -1.762 51.232 53.050 -0.094 0.000 0.978 170 N CB 1.087 39.542 38.487 -0.052 0.000 1.106 170 N HN 0.256 nan 8.380 nan 0.000 0.461 171 P HA -0.189 nan 4.420 nan 0.000 0.217 171 P C 0.847 178.130 177.300 -0.028 0.000 1.148 171 P CA 1.491 64.546 63.100 -0.074 0.000 0.828 171 P CB 0.512 32.154 31.700 -0.095 0.000 0.783 172 Q N -0.258 119.530 119.800 -0.020 0.000 2.263 172 Q HA -0.042 4.298 4.340 0.001 0.000 0.196 172 Q C 2.185 178.191 176.000 0.011 0.000 0.965 172 Q CA 1.614 57.412 55.803 -0.009 0.000 0.851 172 Q CB -0.369 28.362 28.738 -0.011 0.000 0.948 172 Q HN 0.197 nan 8.270 nan 0.000 0.516 173 T N -2.910 111.654 114.554 0.017 0.000 2.985 173 T HA -0.103 4.248 4.350 0.001 0.000 0.266 173 T C 0.455 175.214 174.700 0.099 0.000 1.076 173 T CA 1.202 63.322 62.100 0.034 0.000 1.135 173 T CB -0.235 68.641 68.868 0.015 0.000 0.890 173 T HN 0.650 nan 8.240 nan 0.000 0.480 174 H N -0.133 118.904 119.070 -0.056 0.000 3.080 174 H HA -0.102 4.454 4.556 0.001 0.000 0.254 174 H C -0.498 174.796 175.328 -0.056 0.000 1.179 174 H CA 0.621 56.632 56.048 -0.061 0.000 1.144 174 H CB -2.233 27.499 29.762 -0.051 0.000 1.261 174 H HN 0.561 nan 8.280 nan 0.000 0.333 175 L N -0.051 121.137 121.223 -0.057 0.000 2.331 175 L HA 0.425 4.766 4.340 0.001 0.000 0.268 175 L C 0.723 177.528 176.870 -0.108 0.000 1.015 175 L CA -1.290 53.503 54.840 -0.079 0.000 0.807 175 L CB 0.832 42.874 42.059 -0.029 0.000 1.293 175 L HN -0.108 nan 8.230 nan 0.000 0.451 176 K N 1.311 121.653 120.400 -0.096 0.000 2.298 176 K HA 0.170 4.490 4.320 0.001 0.000 0.280 176 K C -0.964 175.608 176.600 -0.045 0.000 1.032 176 K CA -0.187 56.042 56.287 -0.096 0.000 0.958 176 K CB 0.820 33.266 32.500 -0.089 0.000 0.978 176 K HN 0.418 nan 8.250 nan 0.000 0.472 177 D N 4.154 124.524 120.400 -0.049 0.000 2.462 177 D HA 0.183 4.823 4.640 0.001 0.000 0.245 177 D C -1.657 174.664 176.300 0.035 0.000 1.122 177 D CA -2.303 51.693 54.000 -0.007 0.000 0.864 177 D CB 1.509 42.290 40.800 -0.033 0.000 1.098 177 D HN 0.101 nan 8.370 nan 0.000 0.541 178 P HA -0.128 nan 4.420 nan 0.000 0.215 178 P C 0.672 178.072 177.300 0.167 0.000 1.153 178 P CA 0.906 64.149 63.100 0.240 0.000 0.853 178 P CB 0.638 32.522 31.700 0.306 0.000 0.788 179 D N -0.701 119.755 120.400 0.094 0.000 2.158 179 D HA -0.156 4.484 4.640 0.001 0.000 0.197 179 D C 2.132 178.473 176.300 0.070 0.000 0.995 179 D CA 1.499 55.538 54.000 0.065 0.000 0.846 179 D CB -0.483 40.346 40.800 0.048 0.000 0.941 179 D HN 0.217 nan 8.370 nan 0.000 0.456 180 M N -0.533 119.080 119.600 0.021 0.000 2.160 180 M HA -0.069 4.412 4.480 0.001 0.000 0.264 180 M C 2.229 178.470 176.300 -0.099 0.000 1.073 180 M CA 0.639 55.922 55.300 -0.027 0.000 1.142 180 M CB -0.129 32.420 32.600 -0.086 0.000 1.358 180 M HN -0.078 nan 8.290 nan 0.000 0.422 181 V N -0.802 118.989 119.914 -0.205 0.000 2.380 181 V HA -0.265 3.855 4.120 0.001 0.000 0.251 181 V C 1.550 177.261 176.094 -0.639 0.000 1.063 181 V CA 1.987 63.971 62.300 -0.527 0.000 1.055 181 V CB -0.920 30.612 31.823 -0.485 0.000 0.657 181 V HN 0.578 nan 8.190 nan 0.000 0.455 182 W N -0.576 120.689 121.300 -0.057 0.000 2.762 182 W HA 0.168 4.829 4.660 0.001 0.000 0.265 182 W C 2.127 178.689 176.519 0.072 0.000 1.263 182 W CA 0.353 57.739 57.345 0.068 0.000 1.411 182 W CB -0.149 29.298 29.460 -0.021 0.000 1.065 182 W HN 0.204 nan 8.180 nan 0.000 0.609 183 D N 0.057 120.594 120.400 0.229 0.000 2.144 183 D HA -0.235 4.405 4.640 0.001 0.000 0.200 183 D C 1.846 178.283 176.300 0.228 0.000 0.978 183 D CA 1.205 55.333 54.000 0.214 0.000 0.833 183 D CB -0.201 40.723 40.800 0.206 0.000 0.961 183 D HN 0.024 nan 8.370 nan 0.000 0.470 184 F N -0.335 119.642 119.950 0.044 0.000 2.098 184 F HA -0.054 4.473 4.527 0.001 0.000 0.294 184 F C 1.778 177.664 175.800 0.142 0.000 1.107 184 F CA 1.116 59.138 58.000 0.036 0.000 1.234 184 F CB -0.490 38.468 39.000 -0.071 0.000 1.002 184 F HN 0.043 nan 8.300 nan 0.000 0.472 185 W N 1.249 122.521 121.300 -0.048 0.000 2.338 185 W HA -0.192 4.469 4.660 0.001 0.000 0.304 185 W C 3.115 179.553 176.519 -0.134 0.000 1.212 185 W CA 2.190 59.441 57.345 -0.157 0.000 1.264 185 W CB -1.589 27.802 29.460 -0.115 0.000 1.142 185 W HN 0.278 nan 8.180 nan 0.000 0.512 186 S N 0.288 116.127 115.700 0.231 0.000 2.356 186 S HA -0.203 4.267 4.470 0.001 0.000 0.223 186 S C 1.924 176.531 174.600 0.013 0.000 1.032 186 S CA 1.615 59.874 58.200 0.100 0.000 1.005 186 S CB -1.096 62.187 63.200 0.138 0.000 0.867 186 S HN 0.264 nan 8.310 nan 0.000 0.449 187 L N 0.244 121.474 121.223 0.012 0.000 2.465 187 L HA 0.175 4.516 4.340 0.001 0.000 0.224 187 L C 0.714 177.526 176.870 -0.097 0.000 1.145 187 L CA 0.393 55.222 54.840 -0.017 0.000 0.834 187 L CB -0.346 41.729 42.059 0.027 0.000 0.944 187 L HN 0.121 nan 8.230 nan 0.000 0.451 188 R N 0.294 120.680 120.500 -0.190 0.000 2.494 188 R HA 0.245 4.585 4.340 0.001 0.000 0.284 188 R C -1.955 174.245 176.300 -0.167 0.000 1.525 188 R CA -2.177 53.782 56.100 -0.235 0.000 1.460 188 R CB 0.130 30.122 30.300 -0.515 0.000 1.134 188 R HN -0.092 nan 8.270 nan 0.000 0.592 189 P HA -0.195 nan 4.420 nan 0.000 0.223 189 P C 0.861 178.093 177.300 -0.114 0.000 1.144 189 P CA 1.024 64.046 63.100 -0.130 0.000 0.783 189 P CB 0.398 32.038 31.700 -0.101 0.000 0.771 190 E N 1.162 121.307 120.200 -0.092 0.000 2.219 190 E HA -0.182 4.169 4.350 0.001 0.000 0.198 190 E C 1.674 178.220 176.600 -0.090 0.000 0.998 190 E CA 1.870 58.225 56.400 -0.074 0.000 0.818 190 E CB -1.341 28.331 29.700 -0.046 0.000 0.741 190 E HN 0.380 nan 8.360 nan 0.000 0.477 191 S N 1.754 117.392 115.700 -0.103 0.000 2.399 191 S HA -0.115 4.356 4.470 0.001 0.000 0.231 191 S C 2.217 176.698 174.600 -0.199 0.000 1.022 191 S CA 0.826 58.956 58.200 -0.116 0.000 0.983 191 S CB -0.828 62.330 63.200 -0.069 0.000 0.803 191 S HN 0.207 nan 8.310 nan 0.000 0.480 192 L N 1.553 122.667 121.223 -0.181 0.000 2.107 192 L HA -0.372 3.969 4.340 0.001 0.000 0.240 192 L C 2.897 179.727 176.870 -0.067 0.000 1.115 192 L CA 2.489 57.257 54.840 -0.119 0.000 0.840 192 L CB -1.233 40.787 42.059 -0.065 0.000 0.935 192 L HN 0.501 nan 8.230 nan 0.000 0.449 193 H N -0.135 118.829 119.070 -0.176 0.000 2.261 193 H HA -0.279 4.277 4.556 0.001 0.000 0.290 193 H C 2.220 177.336 175.328 -0.353 0.000 1.081 193 H CA 2.658 58.550 56.048 -0.260 0.000 1.196 193 H CB -0.177 29.409 29.762 -0.294 0.000 1.350 193 H HN 0.319 nan 8.280 nan 0.000 0.498 194 Q N 0.668 120.335 119.800 -0.221 0.000 2.364 194 Q HA -0.042 4.299 4.340 0.001 0.000 0.207 194 Q C 2.309 178.019 176.000 -0.484 0.000 0.970 194 Q CA 1.000 56.503 55.803 -0.500 0.000 0.888 194 Q CB -0.334 27.801 28.738 -1.005 0.000 0.951 194 Q HN 0.305 nan 8.270 nan 0.000 0.469 195 V N -0.454 119.279 119.914 -0.301 0.000 2.283 195 V HA -0.228 3.893 4.120 0.001 0.000 0.243 195 V C 2.121 178.361 176.094 0.244 0.000 1.039 195 V CA 1.897 64.132 62.300 -0.109 0.000 1.016 195 V CB -0.769 30.854 31.823 -0.334 0.000 0.650 195 V HN 0.365 nan 8.190 nan 0.000 0.449 196 S N -0.076 115.739 115.700 0.192 0.000 2.387 196 S HA -0.250 4.220 4.470 0.001 0.000 0.230 196 S C 1.796 176.574 174.600 0.297 0.000 1.035 196 S CA 2.017 60.403 58.200 0.311 0.000 1.014 196 S CB -0.545 62.815 63.200 0.267 0.000 0.836 196 S HN 0.560 nan 8.310 nan 0.000 0.466 197 F N 1.697 121.585 119.950 -0.103 0.000 2.234 197 F HA -0.023 4.505 4.527 0.001 0.000 0.299 197 F C 1.820 177.646 175.800 0.044 0.000 1.087 197 F CA 0.598 58.548 58.000 -0.083 0.000 1.340 197 F CB -0.329 38.501 39.000 -0.283 0.000 1.031 197 F HN 0.125 nan 8.300 nan 0.000 0.500 198 L N -0.112 121.179 121.223 0.115 0.000 1.973 198 L HA -0.121 4.220 4.340 0.001 0.000 0.208 198 L C 1.629 178.428 176.870 -0.117 0.000 1.073 198 L CA 1.921 56.743 54.840 -0.031 0.000 0.746 198 L CB -1.394 40.633 42.059 -0.052 0.000 0.891 198 L HN 0.049 nan 8.230 nan 0.000 0.433 199 F N 0.213 120.230 119.950 0.111 0.000 2.772 199 F HA 0.081 4.608 4.527 0.001 0.000 0.301 199 F C 1.671 177.515 175.800 0.074 0.000 1.250 199 F CA 0.358 58.430 58.000 0.120 0.000 1.441 199 F CB -1.621 37.482 39.000 0.173 0.000 1.112 199 F HN 0.197 nan 8.300 nan 0.000 0.563 200 S N -0.918 114.854 115.700 0.120 0.000 2.623 200 S HA 0.158 4.628 4.470 0.001 0.000 0.278 200 S C 1.058 175.647 174.600 -0.019 0.000 1.148 200 S CA -0.415 57.815 58.200 0.050 0.000 1.028 200 S CB 0.594 63.778 63.200 -0.027 0.000 1.145 200 S HN 0.089 nan 8.310 nan 0.000 0.523 201 D N -0.005 120.366 120.400 -0.049 0.000 2.234 201 D HA 0.133 4.774 4.640 0.001 0.000 0.205 201 D C 2.003 178.261 176.300 -0.070 0.000 0.962 201 D CA 0.621 54.596 54.000 -0.042 0.000 0.855 201 D CB -0.151 40.631 40.800 -0.031 0.000 0.951 201 D HN 0.333 nan 8.370 nan 0.000 0.500 202 R N 0.328 120.737 120.500 -0.152 0.000 2.193 202 R HA 0.056 4.396 4.340 0.001 0.000 0.229 202 R C 2.179 178.416 176.300 -0.104 0.000 1.110 202 R CA 0.864 56.872 56.100 -0.154 0.000 0.988 202 R CB -0.977 29.115 30.300 -0.347 0.000 0.871 202 R HN 0.194 nan 8.270 nan 0.000 0.458 203 G N 0.526 109.252 108.800 -0.123 0.000 2.681 203 G HA2 -0.236 3.725 3.960 0.001 0.000 0.224 203 G HA3 -0.236 3.725 3.960 0.001 0.000 0.224 203 G C 0.142 175.030 174.900 -0.021 0.000 1.100 203 G CA 1.288 46.345 45.100 -0.071 0.000 0.743 203 G HN 0.288 nan 8.290 nan 0.000 0.612 204 I N 1.502 122.065 120.570 -0.012 0.000 2.595 204 I HA 0.321 4.492 4.170 0.001 0.000 0.276 204 I C -2.398 173.731 176.117 0.019 0.000 1.109 204 I CA -2.496 58.807 61.300 0.005 0.000 1.084 204 I CB 2.388 40.383 38.000 -0.008 0.000 1.206 204 I HN -0.165 nan 8.210 nan 0.000 0.486 205 P HA 0.105 nan 4.420 nan 0.000 0.275 205 P C -0.558 176.787 177.300 0.075 0.000 1.266 205 P CA -0.204 62.930 63.100 0.058 0.000 0.793 205 P CB 0.958 32.694 31.700 0.062 0.000 1.074 206 D N -0.584 119.898 120.400 0.138 0.000 2.494 206 D HA 0.439 5.080 4.640 0.001 0.000 0.217 206 D C 0.763 177.124 176.300 0.102 0.000 1.153 206 D CA 0.659 54.800 54.000 0.235 0.000 0.954 206 D CB -0.825 40.158 40.800 0.306 0.000 1.034 206 D HN 0.688 nan 8.370 nan 0.000 0.518 207 G N 3.173 111.951 108.800 -0.036 0.000 2.615 207 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 207 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 207 G C 0.468 175.080 174.900 -0.479 0.000 1.339 207 G CA -0.465 44.416 45.100 -0.366 0.000 0.884 207 G HN 0.564 nan 8.290 nan 0.000 0.559 208 H N 0.416 119.270 119.070 -0.360 0.000 2.622 208 H HA 0.148 4.705 4.556 0.001 0.000 0.269 208 H C 2.660 177.617 175.328 -0.619 0.000 0.977 208 H CA 0.831 56.498 56.048 -0.635 0.000 1.179 208 H CB 0.513 29.586 29.762 -1.149 0.000 1.458 208 H HN 0.481 nan 8.280 nan 0.000 0.531 209 R N 0.339 120.626 120.500 -0.355 0.000 2.062 209 R HA -0.012 4.329 4.340 0.001 0.000 0.226 209 R C 0.661 176.805 176.300 -0.260 0.000 1.125 209 R CA 0.600 56.500 56.100 -0.332 0.000 0.966 209 R CB -0.030 29.946 30.300 -0.541 0.000 0.861 209 R HN 0.291 nan 8.270 nan 0.000 0.433 210 H N 1.460 120.498 119.070 -0.053 0.000 2.933 210 H HA 0.120 4.676 4.556 0.001 0.000 0.306 210 H C 0.400 175.771 175.328 0.071 0.000 1.142 210 H CA 0.375 56.418 56.048 -0.009 0.000 1.193 210 H CB -0.818 28.936 29.762 -0.014 0.000 1.330 210 H HN 0.301 nan 8.280 nan 0.000 0.585 211 M N -1.757 117.978 119.600 0.225 0.000 2.690 211 M HA 0.533 5.013 4.480 0.001 0.000 0.302 211 M C -1.012 175.543 176.300 0.425 0.000 1.234 211 M CA -1.030 54.429 55.300 0.266 0.000 0.853 211 M CB 2.645 35.347 32.600 0.170 0.000 1.748 211 M HN -0.288 nan 8.290 nan 0.000 0.469 212 D N 0.509 121.115 120.400 0.344 0.000 2.268 212 D HA 0.677 5.318 4.640 0.001 0.000 0.249 212 D C -0.718 175.556 176.300 -0.044 0.000 1.008 212 D CA 0.088 54.208 54.000 0.199 0.000 0.939 212 D CB 2.260 43.145 40.800 0.142 0.000 1.170 212 D HN 0.866 nan 8.370 nan 0.000 0.468 213 G N 0.424 108.805 108.800 -0.698 0.000 2.482 213 G HA2 0.625 4.585 3.960 0.001 0.000 0.317 213 G HA3 0.625 4.585 3.960 0.001 0.000 0.317 213 G C -1.639 172.237 174.900 -1.707 0.000 1.241 213 G CA -0.341 43.981 45.100 -1.296 0.000 0.967 213 G HN 0.366 nan 8.290 nan 0.000 0.482 214 Y N -1.001 118.941 120.300 -0.596 0.000 2.609 214 Y HA 0.496 5.046 4.550 0.001 0.000 0.336 214 Y C 0.991 176.926 175.900 0.058 0.000 1.129 214 Y CA -0.541 57.463 58.100 -0.160 0.000 1.040 214 Y CB 2.239 40.574 38.460 -0.208 0.000 1.310 214 Y HN 0.640 nan 8.280 nan 0.000 0.460 215 G N -0.344 108.682 108.800 0.377 0.000 3.042 215 G HA2 0.235 4.195 3.960 0.001 0.000 0.212 215 G HA3 0.235 4.195 3.960 0.001 0.000 0.212 215 G C 0.704 175.799 174.900 0.325 0.000 1.166 215 G CA 0.646 45.921 45.100 0.292 0.000 0.767 215 G HN 0.700 nan 8.290 nan 0.000 0.546 216 S N -0.398 115.404 115.700 0.170 0.000 2.167 216 S HA -0.304 4.167 4.470 0.001 0.000 0.259 216 S C 1.189 175.731 174.600 -0.096 0.000 1.091 216 S CA 1.678 59.834 58.200 -0.073 0.000 2.132 216 S CB -1.282 61.794 63.200 -0.207 0.000 2.144 216 S HN 0.664 nan 8.310 nan 0.000 0.537 217 H N 1.824 120.940 119.070 0.076 0.000 2.711 217 H HA 0.307 4.863 4.556 0.001 0.000 0.381 217 H C 0.504 175.753 175.328 -0.132 0.000 1.535 217 H CA 1.094 57.074 56.048 -0.113 0.000 1.470 217 H CB -0.061 29.484 29.762 -0.361 0.000 1.551 217 H HN 0.406 nan 8.280 nan 0.000 0.613 218 T N 1.820 116.280 114.554 -0.157 0.000 2.794 218 T HA 0.387 4.738 4.350 0.001 0.000 0.280 218 T C -0.192 174.364 174.700 -0.239 0.000 0.987 218 T CA -0.342 61.694 62.100 -0.108 0.000 0.993 218 T CB 0.298 69.184 68.868 0.031 0.000 0.939 218 T HN 0.213 nan 8.240 nan 0.000 0.449 219 F N 1.061 121.150 119.950 0.231 0.000 2.732 219 F HA 0.660 5.188 4.527 0.001 0.000 0.394 219 F C 0.574 176.556 175.800 0.303 0.000 1.194 219 F CA -1.171 56.994 58.000 0.275 0.000 1.127 219 F CB 1.187 40.455 39.000 0.447 0.000 1.470 219 F HN 0.134 nan 8.300 nan 0.000 0.505 220 K N 1.723 122.401 120.400 0.463 0.000 2.578 220 K HA 0.473 4.793 4.320 0.001 0.000 0.250 220 K C -1.788 174.909 176.600 0.163 0.000 0.955 220 K CA -0.265 56.181 56.287 0.266 0.000 0.825 220 K CB 1.350 33.989 32.500 0.232 0.000 1.151 220 K HN 0.547 nan 8.250 nan 0.000 0.432 221 L N 3.426 124.693 121.223 0.073 0.000 2.360 221 L HA 0.600 4.941 4.340 0.001 0.000 0.271 221 L C -0.454 176.418 176.870 0.004 0.000 1.057 221 L CA -1.121 53.744 54.840 0.042 0.000 0.803 221 L CB 1.848 43.917 42.059 0.018 0.000 1.207 221 L HN 0.290 nan 8.230 nan 0.000 0.445 222 V N 0.939 120.857 119.914 0.007 0.000 2.808 222 V HA 0.315 4.436 4.120 0.001 0.000 0.308 222 V C -0.764 175.336 176.094 0.010 0.000 1.099 222 V CA -0.980 61.305 62.300 -0.026 0.000 0.920 222 V CB 2.126 33.932 31.823 -0.029 0.000 1.014 222 V HN 0.919 nan 8.190 nan 0.000 0.425 223 N N 2.902 121.605 118.700 0.005 0.000 2.482 223 N HA 0.583 5.324 4.740 0.001 0.000 0.279 223 N C 0.889 176.404 175.510 0.009 0.000 1.182 223 N CA -0.188 52.869 53.050 0.013 0.000 0.969 223 N CB 1.417 39.904 38.487 0.000 0.000 1.201 223 N HN 0.683 nan 8.380 nan 0.000 0.523 224 A N -0.683 122.144 122.820 0.010 0.000 2.186 224 A HA -0.186 4.135 4.320 0.001 0.000 0.219 224 A C 1.277 178.867 177.584 0.010 0.000 1.159 224 A CA 1.330 53.374 52.037 0.011 0.000 0.680 224 A CB -0.715 18.292 19.000 0.010 0.000 0.787 224 A HN 0.805 nan 8.150 nan 0.000 0.467 225 D N -1.276 119.126 120.400 0.004 0.000 2.325 225 D HA 0.214 4.855 4.640 0.001 0.000 0.225 225 D C 1.404 177.709 176.300 0.009 0.000 1.096 225 D CA 0.832 54.834 54.000 0.002 0.000 0.844 225 D CB -0.092 40.703 40.800 -0.008 0.000 0.925 225 D HN 0.501 nan 8.370 nan 0.000 0.513 226 G N 1.449 110.260 108.800 0.019 0.000 2.189 226 G HA2 -0.310 3.651 3.960 0.001 0.000 0.267 226 G HA3 -0.310 3.651 3.960 0.001 0.000 0.267 226 G C 0.228 175.141 174.900 0.021 0.000 0.975 226 G CA 0.492 45.620 45.100 0.047 0.000 0.644 226 G HN 0.447 nan 8.290 nan 0.000 0.537 227 E N 0.286 120.470 120.200 -0.026 0.000 2.349 227 E HA 0.667 5.018 4.350 0.001 0.000 0.265 227 E C 0.449 176.964 176.600 -0.142 0.000 1.064 227 E CA 0.172 56.528 56.400 -0.073 0.000 0.886 227 E CB 1.329 31.007 29.700 -0.036 0.000 1.036 227 E HN 0.788 nan 8.360 nan 0.000 0.413 228 A N 1.543 124.231 122.820 -0.220 0.000 2.532 228 A HA 0.806 5.126 4.320 0.001 0.000 0.290 228 A C -1.379 176.257 177.584 0.087 0.000 1.143 228 A CA -0.679 51.243 52.037 -0.192 0.000 0.728 228 A CB 2.186 20.822 19.000 -0.606 0.000 1.317 228 A HN 0.387 nan 8.150 nan 0.000 0.414 229 V N 0.058 119.990 119.914 0.031 0.000 3.036 229 V HA 0.515 4.635 4.120 0.001 0.000 0.288 229 V C -2.075 173.899 176.094 -0.200 0.000 1.407 229 V CA -0.753 61.510 62.300 -0.062 0.000 0.983 229 V CB 1.673 33.503 31.823 0.012 0.000 1.128 229 V HN 0.879 nan 8.190 nan 0.000 0.439 230 Y N 4.727 124.955 120.300 -0.119 0.000 2.397 230 Y HA 0.631 5.182 4.550 0.001 0.000 0.335 230 Y C 0.836 176.783 175.900 0.078 0.000 1.213 230 Y CA 0.472 58.573 58.100 0.002 0.000 1.391 230 Y CB 0.866 39.359 38.460 0.054 0.000 1.293 230 Y HN 0.995 nan 8.280 nan 0.000 0.557 231 C N 0.779 120.270 119.300 0.319 0.000 3.285 231 C HA 0.923 5.384 4.460 0.001 0.000 0.320 231 C C -1.176 173.822 174.990 0.013 0.000 1.411 231 C CA -1.337 57.746 59.018 0.109 0.000 1.429 231 C CB 1.760 29.351 27.740 -0.248 0.000 1.812 231 C HN 0.830 nan 8.230 nan 0.000 0.454 232 K N 0.456 120.746 120.400 -0.183 0.000 2.513 232 K HA 0.742 5.063 4.320 0.001 0.000 0.251 232 K C -1.681 174.874 176.600 -0.075 0.000 0.939 232 K CA -0.104 56.129 56.287 -0.090 0.000 0.793 232 K CB 1.105 33.452 32.500 -0.255 0.000 1.241 232 K HN 0.591 nan 8.250 nan 0.000 0.431 233 F N 2.740 122.875 119.950 0.307 0.000 2.420 233 F HA 0.421 4.949 4.527 0.001 0.000 0.342 233 F C 0.290 176.477 175.800 0.644 0.000 1.113 233 F CA -0.384 57.811 58.000 0.326 0.000 1.059 233 F CB 1.192 40.285 39.000 0.155 0.000 1.128 233 F HN 0.364 nan 8.300 nan 0.000 0.475 234 H N 2.998 122.332 119.070 0.439 0.000 3.013 234 H HA 0.237 4.794 4.556 0.001 0.000 0.326 234 H C -1.491 174.065 175.328 0.380 0.000 0.973 234 H CA -0.993 55.267 56.048 0.352 0.000 1.369 234 H CB 1.263 31.257 29.762 0.386 0.000 1.598 234 H HN 0.565 nan 8.280 nan 0.000 0.518 235 Y N 1.216 121.545 120.300 0.047 0.000 2.721 235 Y HA 0.410 4.961 4.550 0.001 0.000 0.328 235 Y C 0.063 176.085 175.900 0.204 0.000 1.003 235 Y CA -1.539 56.603 58.100 0.070 0.000 1.275 235 Y CB -0.211 38.193 38.460 -0.093 0.000 1.097 235 Y HN 0.230 nan 8.280 nan 0.000 0.514 236 K N 0.954 121.602 120.400 0.412 0.000 2.180 236 K HA 0.220 4.540 4.320 0.001 0.000 0.251 236 K C 0.380 177.332 176.600 0.587 0.000 1.014 236 K CA -0.361 56.185 56.287 0.431 0.000 0.913 236 K CB 0.700 33.461 32.500 0.435 0.000 1.008 236 K HN 0.701 nan 8.250 nan 0.000 0.490 237 T N 0.269 115.062 114.554 0.398 0.000 2.817 237 T HA 0.073 4.423 4.350 0.001 0.000 0.293 237 T C 0.210 174.865 174.700 -0.076 0.000 0.964 237 T CA -0.690 61.356 62.100 -0.091 0.000 1.085 237 T CB 0.445 69.303 68.868 -0.017 0.000 0.921 237 T HN 0.366 nan 8.240 nan 0.000 0.502 238 D N 3.535 123.801 120.400 -0.224 0.000 2.339 238 D HA 0.058 4.698 4.640 0.001 0.000 0.217 238 D C 1.317 177.562 176.300 -0.092 0.000 1.050 238 D CA 0.368 54.317 54.000 -0.085 0.000 0.856 238 D CB 0.590 41.355 40.800 -0.059 0.000 0.922 238 D HN 0.570 nan 8.370 nan 0.000 0.518 239 Q N 0.196 119.907 119.800 -0.147 0.000 2.408 239 Q HA 0.329 4.669 4.340 0.001 0.000 0.205 239 Q C 0.772 176.826 176.000 0.090 0.000 0.919 239 Q CA 0.209 56.001 55.803 -0.019 0.000 0.932 239 Q CB 0.872 29.578 28.738 -0.054 0.000 1.058 239 Q HN 0.205 nan 8.270 nan 0.000 0.517 240 G N 0.378 109.210 108.800 0.054 0.000 2.692 240 G HA2 -0.201 3.759 3.960 0.001 0.000 0.686 240 G HA3 -0.201 3.759 3.960 0.001 0.000 0.686 240 G C -0.684 174.267 174.900 0.086 0.000 1.243 240 G CA -0.863 44.267 45.100 0.050 0.000 0.782 240 G HN 0.140 nan 8.290 nan 0.000 0.625 241 I N 1.194 121.811 120.570 0.080 0.000 2.496 241 I HA 0.468 4.639 4.170 0.001 0.000 0.285 241 I C 0.668 176.805 176.117 0.033 0.000 1.080 241 I CA 0.255 61.618 61.300 0.104 0.000 1.404 241 I CB 1.315 39.385 38.000 0.116 0.000 1.403 241 I HN 0.601 nan 8.210 nan 0.000 0.539 242 K N 6.102 126.543 120.400 0.068 0.000 2.565 242 K HA 0.398 4.719 4.320 0.001 0.000 0.251 242 K C -1.560 175.078 176.600 0.063 0.000 0.956 242 K CA -0.687 55.601 56.287 0.003 0.000 0.809 242 K CB 1.452 33.856 32.500 -0.160 0.000 1.267 242 K HN 0.600 nan 8.250 nan 0.000 0.438 243 N N 3.566 122.284 118.700 0.030 0.000 2.531 243 N HA 0.529 5.270 4.740 0.001 0.000 0.290 243 N C -0.929 174.591 175.510 0.016 0.000 1.257 243 N CA -0.670 52.397 53.050 0.029 0.000 0.863 243 N CB 1.293 39.785 38.487 0.009 0.000 1.320 243 N HN 0.375 nan 8.380 nan 0.000 0.538 244 L N 0.936 122.162 121.223 0.005 0.000 2.356 244 L HA 0.314 4.655 4.340 0.001 0.000 0.277 244 L C 0.625 177.482 176.870 -0.021 0.000 0.996 244 L CA -0.869 53.961 54.840 -0.018 0.000 0.822 244 L CB 1.791 43.823 42.059 -0.045 0.000 1.256 244 L HN 0.641 nan 8.230 nan 0.000 0.413 245 S N 1.454 117.141 115.700 -0.022 0.000 2.563 245 S HA 0.042 4.513 4.470 0.001 0.000 0.284 245 S C 1.367 175.960 174.600 -0.011 0.000 1.331 245 S CA -0.789 57.404 58.200 -0.011 0.000 1.047 245 S CB 1.143 64.337 63.200 -0.011 0.000 0.859 245 S HN 0.384 nan 8.310 nan 0.000 0.514 246 V N 1.958 121.877 119.914 0.007 0.000 2.439 246 V HA -0.203 3.917 4.120 0.001 0.000 0.253 246 V C 2.672 178.770 176.094 0.006 0.000 1.074 246 V CA 2.185 64.493 62.300 0.014 0.000 1.076 246 V CB -1.274 30.572 31.823 0.039 0.000 0.664 246 V HN 0.833 nan 8.190 nan 0.000 0.461 247 E N 0.570 120.771 120.200 0.003 0.000 2.012 247 E HA -0.203 4.147 4.350 0.001 0.000 0.197 247 E C 2.082 178.671 176.600 -0.019 0.000 1.007 247 E CA 1.720 58.120 56.400 -0.000 0.000 0.816 247 E CB -0.579 29.120 29.700 -0.002 0.000 0.762 247 E HN 0.659 nan 8.360 nan 0.000 0.451 248 D N 0.836 121.208 120.400 -0.047 0.000 2.097 248 D HA -0.132 4.509 4.640 0.001 0.000 0.195 248 D C 1.888 178.118 176.300 -0.117 0.000 0.989 248 D CA 1.422 55.363 54.000 -0.098 0.000 0.827 248 D CB -0.279 40.442 40.800 -0.131 0.000 0.966 248 D HN 0.136 nan 8.370 nan 0.000 0.456 249 A N 1.218 123.983 122.820 -0.092 0.000 2.054 249 A HA -0.206 4.115 4.320 0.001 0.000 0.223 249 A C 2.257 179.812 177.584 -0.049 0.000 1.169 249 A CA 2.522 54.512 52.037 -0.079 0.000 0.655 249 A CB -0.480 18.495 19.000 -0.042 0.000 0.812 249 A HN 0.314 nan 8.150 nan 0.000 0.462 250 A N -1.112 121.698 122.820 -0.017 0.000 1.924 250 A HA 0.110 4.431 4.320 0.001 0.000 0.211 250 A C 2.162 179.812 177.584 0.110 0.000 1.198 250 A CA 1.141 53.203 52.037 0.042 0.000 0.657 250 A CB -0.351 18.677 19.000 0.047 0.000 0.852 250 A HN 0.519 nan 8.150 nan 0.000 0.454 251 R N -0.634 119.887 120.500 0.035 0.000 2.073 251 R HA -0.093 4.248 4.340 0.001 0.000 0.234 251 R C 1.655 177.724 176.300 -0.385 0.000 1.134 251 R CA 1.480 57.550 56.100 -0.051 0.000 0.952 251 R CB -0.362 29.899 30.300 -0.065 0.000 0.850 251 R HN 0.347 nan 8.270 nan 0.000 0.433 252 L N 0.862 121.927 121.223 -0.263 0.000 2.083 252 L HA -0.033 4.308 4.340 0.001 0.000 0.209 252 L C 2.480 179.237 176.870 -0.189 0.000 1.083 252 L CA 1.853 56.514 54.840 -0.297 0.000 0.752 252 L CB -0.934 40.883 42.059 -0.404 0.000 0.899 252 L HN 0.282 nan 8.230 nan 0.000 0.433 253 A N -0.584 122.183 122.820 -0.090 0.000 2.093 253 A HA -0.246 4.075 4.320 0.001 0.000 0.222 253 A C 2.061 179.679 177.584 0.057 0.000 1.162 253 A CA 2.223 54.264 52.037 0.006 0.000 0.655 253 A CB -0.758 18.274 19.000 0.054 0.000 0.805 253 A HN 0.750 nan 8.150 nan 0.000 0.461 254 H N -3.912 115.144 119.070 -0.024 0.000 3.266 254 H HA 0.267 4.823 4.556 0.001 0.000 0.246 254 H C 1.606 176.930 175.328 -0.007 0.000 0.998 254 H CA 0.607 56.648 56.048 -0.012 0.000 1.152 254 H CB -0.168 29.586 29.762 -0.013 0.000 1.466 254 H HN 0.489 nan 8.280 nan 0.000 0.481 255 E N 1.165 121.029 120.200 -0.560 0.000 2.072 255 E HA -0.112 4.239 4.350 0.001 0.000 0.191 255 E C -0.250 176.283 176.600 -0.111 0.000 0.985 255 E CA 1.398 57.611 56.400 -0.312 0.000 0.801 255 E CB 0.404 29.896 29.700 -0.348 0.000 0.750 255 E HN 0.307 nan 8.360 nan 0.000 0.452 256 D N -1.782 118.567 120.400 -0.085 0.000 2.527 256 D HA 0.142 4.783 4.640 0.001 0.000 0.242 256 D C -2.332 173.990 176.300 0.037 0.000 1.285 256 D CA -1.592 52.414 54.000 0.010 0.000 0.886 256 D CB 1.041 41.887 40.800 0.077 0.000 1.402 256 D HN -0.181 nan 8.370 nan 0.000 0.528 257 P HA -0.062 nan 4.420 nan 0.000 0.220 257 P C 0.095 177.433 177.300 0.063 0.000 1.144 257 P CA 0.952 64.075 63.100 0.038 0.000 0.800 257 P CB 0.275 31.994 31.700 0.032 0.000 0.772 258 D N -2.594 117.846 120.400 0.066 0.000 2.491 258 D HA 0.013 4.653 4.640 0.001 0.000 0.228 258 D C 1.196 177.556 176.300 0.101 0.000 1.183 258 D CA -0.376 53.665 54.000 0.068 0.000 0.827 258 D CB -0.423 40.390 40.800 0.021 0.000 0.989 258 D HN 0.155 nan 8.370 nan 0.000 0.494 259 Y N 2.411 122.703 120.300 -0.014 0.000 1.940 259 Y HA -0.309 4.242 4.550 0.001 0.000 0.250 259 Y C 2.465 178.350 175.900 -0.026 0.000 1.132 259 Y CA 2.446 60.531 58.100 -0.025 0.000 1.079 259 Y CB -0.758 37.672 38.460 -0.050 0.000 0.940 259 Y HN 0.107 nan 8.280 nan 0.000 0.490 260 G N 0.254 108.993 108.800 -0.102 0.000 2.507 260 G HA2 -0.320 3.640 3.960 0.001 0.000 0.221 260 G HA3 -0.320 3.640 3.960 0.001 0.000 0.221 260 G C 1.608 176.485 174.900 -0.038 0.000 1.119 260 G CA 1.191 46.084 45.100 -0.344 0.000 0.751 260 G HN 0.476 nan 8.290 nan 0.000 0.574 261 L N 1.417 122.706 121.223 0.110 0.000 1.976 261 L HA -0.025 4.315 4.340 0.001 0.000 0.209 261 L C 2.971 179.911 176.870 0.117 0.000 1.071 261 L CA 2.525 57.467 54.840 0.170 0.000 0.746 261 L CB -0.595 41.522 42.059 0.095 0.000 0.890 261 L HN 0.469 nan 8.230 nan 0.000 0.432 262 R N -1.145 119.384 120.500 0.047 0.000 2.276 262 R HA -0.080 4.261 4.340 0.001 0.000 0.203 262 R C 1.633 177.970 176.300 0.062 0.000 1.017 262 R CA 1.238 57.390 56.100 0.087 0.000 1.010 262 R CB -0.774 29.558 30.300 0.054 0.000 0.900 262 R HN 0.451 nan 8.270 nan 0.000 0.469 263 D N 0.512 120.860 120.400 -0.087 0.000 2.234 263 D HA -0.141 4.499 4.640 0.001 0.000 0.205 263 D C 1.703 177.976 176.300 -0.045 0.000 0.962 263 D CA 0.497 54.400 54.000 -0.162 0.000 0.855 263 D CB 0.190 40.739 40.800 -0.417 0.000 0.951 263 D HN 0.273 nan 8.370 nan 0.000 0.500 264 L N -0.607 120.647 121.223 0.052 0.000 2.131 264 L HA 0.130 4.471 4.340 0.001 0.000 0.206 264 L C 1.763 178.745 176.870 0.187 0.000 1.087 264 L CA 1.347 56.263 54.840 0.127 0.000 0.767 264 L CB -1.040 41.157 42.059 0.230 0.000 0.917 264 L HN 0.111 nan 8.230 nan 0.000 0.441 265 F N 0.510 120.512 119.950 0.085 0.000 2.146 265 F HA -0.151 4.376 4.527 0.001 0.000 0.298 265 F C 2.257 178.114 175.800 0.095 0.000 1.096 265 F CA 1.659 59.723 58.000 0.106 0.000 1.275 265 F CB -0.313 38.746 39.000 0.098 0.000 1.008 265 F HN 0.219 nan 8.300 nan 0.000 0.480 266 N N 0.736 119.494 118.700 0.096 0.000 2.216 266 N HA -0.098 4.642 4.740 0.001 0.000 0.183 266 N C 2.084 177.560 175.510 -0.058 0.000 1.017 266 N CA 1.206 54.250 53.050 -0.009 0.000 0.861 266 N CB -0.717 37.818 38.487 0.079 0.000 0.986 266 N HN 0.389 nan 8.380 nan 0.000 0.428 267 A N 1.696 124.501 122.820 -0.024 0.000 1.892 267 A HA -0.134 4.186 4.320 0.001 0.000 0.218 267 A C 2.248 179.827 177.584 -0.009 0.000 1.188 267 A CA 1.239 53.260 52.037 -0.026 0.000 0.631 267 A CB -0.733 18.255 19.000 -0.020 0.000 0.822 267 A HN 0.234 nan 8.150 nan 0.000 0.447 268 I N -0.809 119.776 120.570 0.026 0.000 2.617 268 I HA -0.134 4.036 4.170 0.001 0.000 0.256 268 I C 2.836 178.965 176.117 0.020 0.000 1.167 268 I CA 0.716 62.099 61.300 0.138 0.000 1.469 268 I CB -0.263 37.819 38.000 0.137 0.000 1.098 268 I HN 0.358 nan 8.210 nan 0.000 0.436 269 A N 1.029 123.724 122.820 -0.208 0.000 1.898 269 A HA -0.194 4.127 4.320 0.001 0.000 0.216 269 A C 2.421 179.943 177.584 -0.104 0.000 1.181 269 A CA 2.200 54.086 52.037 -0.252 0.000 0.620 269 A CB -1.079 17.646 19.000 -0.458 0.000 0.819 269 A HN 0.478 nan 8.150 nan 0.000 0.442 270 T N -4.319 110.181 114.554 -0.091 0.000 3.085 270 T HA 0.346 4.697 4.350 0.001 0.000 0.263 270 T C 1.415 176.046 174.700 -0.116 0.000 1.127 270 T CA 1.314 63.370 62.100 -0.075 0.000 1.103 270 T CB -0.027 68.806 68.868 -0.058 0.000 0.921 270 T HN 1.733 nan 8.240 nan 0.000 0.510 271 G N 1.448 110.156 108.800 -0.152 0.000 2.179 271 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 271 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 271 G C 0.095 174.550 174.900 -0.741 0.000 0.990 271 G CA -0.021 44.831 45.100 -0.414 0.000 0.646 271 G HN 0.681 nan 8.290 nan 0.000 0.517 272 N N 0.857 119.342 118.700 -0.357 0.000 3.245 272 N HA 0.342 5.083 4.740 0.001 0.000 0.296 272 N C -0.057 175.379 175.510 -0.123 0.000 1.254 272 N CA -0.636 52.257 53.050 -0.262 0.000 1.190 272 N CB -0.127 38.283 38.487 -0.129 0.000 1.460 272 N HN 0.265 nan 8.380 nan 0.000 0.538 273 Y N 1.058 121.357 120.300 -0.002 0.000 2.729 273 Y HA 0.098 4.649 4.550 0.001 0.000 0.331 273 Y C -1.878 174.005 175.900 -0.028 0.000 1.208 273 Y CA -2.469 55.639 58.100 0.013 0.000 1.521 273 Y CB -0.566 37.925 38.460 0.053 0.000 1.233 273 Y HN 0.379 nan 8.280 nan 0.000 0.539 274 P HA 0.195 nan 4.420 nan 0.000 0.276 274 P C -0.610 176.618 177.300 -0.119 0.000 1.243 274 P CA -0.337 62.687 63.100 -0.127 0.000 0.768 274 P CB 1.021 32.640 31.700 -0.135 0.000 0.856 275 S N 2.139 117.656 115.700 -0.304 0.000 2.677 275 S HA 0.779 5.250 4.470 0.001 0.000 0.304 275 S C -1.402 173.071 174.600 -0.212 0.000 1.108 275 S CA -0.754 57.400 58.200 -0.077 0.000 0.944 275 S CB 1.541 64.743 63.200 0.004 0.000 1.127 275 S HN 0.419 nan 8.310 nan 0.000 0.511 276 W N 0.983 122.388 121.300 0.175 0.000 3.274 276 W HA 0.340 5.001 4.660 0.001 0.000 0.327 276 W C -0.959 175.656 176.519 0.159 0.000 1.172 276 W CA -0.627 56.846 57.345 0.213 0.000 1.217 276 W CB 2.147 31.816 29.460 0.347 0.000 1.376 276 W HN 0.889 nan 8.180 nan 0.000 0.507 277 T N 0.937 115.678 114.554 0.311 0.000 2.762 277 T HA 0.397 4.748 4.350 0.001 0.000 0.303 277 T C -0.572 174.033 174.700 -0.158 0.000 0.977 277 T CA -0.617 61.514 62.100 0.051 0.000 0.961 277 T CB 1.225 70.113 68.868 0.034 0.000 0.944 277 T HN 0.234 nan 8.240 nan 0.000 0.481 278 L N 4.822 126.016 121.223 -0.049 0.000 2.367 278 L HA 0.464 4.804 4.340 0.001 0.000 0.275 278 L C -1.263 175.422 176.870 -0.308 0.000 1.129 278 L CA -0.021 54.813 54.840 -0.010 0.000 0.839 278 L CB -0.427 41.750 42.059 0.197 0.000 1.133 278 L HN 0.665 nan 8.230 nan 0.000 0.453 279 Y N 4.992 125.397 120.300 0.174 0.000 2.753 279 Y HA 0.786 5.337 4.550 0.001 0.000 0.324 279 Y C -0.068 175.816 175.900 -0.026 0.000 1.147 279 Y CA -0.905 57.215 58.100 0.034 0.000 1.173 279 Y CB 1.348 39.805 38.460 -0.005 0.000 1.361 279 Y HN 0.532 nan 8.280 nan 0.000 0.545 280 I N -1.522 119.067 120.570 0.031 0.000 2.741 280 I HA 0.409 4.579 4.170 0.001 0.000 0.288 280 I C -1.567 174.435 176.117 -0.192 0.000 1.482 280 I CA -1.040 60.152 61.300 -0.179 0.000 1.050 280 I CB 1.888 39.707 38.000 -0.301 0.000 1.388 280 I HN 0.519 nan 8.210 nan 0.000 0.428 281 Q N 2.765 122.452 119.800 -0.189 0.000 2.237 281 Q HA 0.819 5.159 4.340 0.001 0.000 0.219 281 Q C -1.089 174.894 176.000 -0.029 0.000 0.999 281 Q CA -1.025 54.763 55.803 -0.025 0.000 0.959 281 Q CB 2.653 31.520 28.738 0.215 0.000 1.173 281 Q HN 0.579 nan 8.270 nan 0.000 0.527 282 V N 1.287 121.181 119.914 -0.032 0.000 2.711 282 V HA 0.387 4.507 4.120 0.001 0.000 0.304 282 V C -1.093 174.863 176.094 -0.231 0.000 1.097 282 V CA -0.567 61.622 62.300 -0.186 0.000 0.906 282 V CB 1.827 33.397 31.823 -0.421 0.000 1.015 282 V HN 0.722 nan 8.190 nan 0.000 0.427 283 M N 4.756 124.147 119.600 -0.348 0.000 2.204 283 M HA 0.530 5.010 4.480 0.001 0.000 0.293 283 M C 0.134 176.320 176.300 -0.190 0.000 0.994 283 M CA -0.235 54.775 55.300 -0.484 0.000 0.925 283 M CB 2.038 33.896 32.600 -1.237 0.000 1.577 283 M HN 0.918 nan 8.290 nan 0.000 0.439 284 T N 1.100 115.611 114.554 -0.072 0.000 2.828 284 T HA 0.271 4.621 4.350 0.001 0.000 0.290 284 T C 0.757 175.511 174.700 0.090 0.000 1.019 284 T CA -0.177 61.954 62.100 0.053 0.000 1.031 284 T CB 0.490 69.416 68.868 0.097 0.000 1.001 284 T HN 0.542 nan 8.240 nan 0.000 0.531 285 F N 0.937 120.876 119.950 -0.019 0.000 2.171 285 F HA -0.031 4.496 4.527 0.001 0.000 0.300 285 F C 3.060 178.897 175.800 0.061 0.000 1.090 285 F CA 1.534 59.579 58.000 0.075 0.000 1.293 285 F CB -1.071 37.941 39.000 0.019 0.000 1.013 285 F HN 0.597 nan 8.300 nan 0.000 0.486 286 S N -0.114 115.719 115.700 0.222 0.000 2.353 286 S HA -0.226 4.244 4.470 0.001 0.000 0.222 286 S C 1.826 176.471 174.600 0.075 0.000 1.035 286 S CA 1.600 59.870 58.200 0.117 0.000 1.025 286 S CB -0.566 62.681 63.200 0.079 0.000 0.902 286 S HN 0.463 nan 8.310 nan 0.000 0.440 287 E N 1.262 121.493 120.200 0.052 0.000 2.265 287 E HA -0.049 4.301 4.350 0.001 0.000 0.196 287 E C 2.187 178.757 176.600 -0.049 0.000 0.996 287 E CA 0.752 57.162 56.400 0.017 0.000 0.832 287 E CB -0.231 29.482 29.700 0.021 0.000 0.756 287 E HN 0.550 nan 8.360 nan 0.000 0.491 288 A N 1.375 124.163 122.820 -0.053 0.000 1.897 288 A HA -0.168 4.153 4.320 0.001 0.000 0.215 288 A C 1.877 179.431 177.584 -0.050 0.000 1.181 288 A CA 0.954 52.912 52.037 -0.132 0.000 0.620 288 A CB -0.170 18.811 19.000 -0.031 0.000 0.821 288 A HN 0.112 nan 8.150 nan 0.000 0.443 289 E N -0.664 119.554 120.200 0.030 0.000 2.268 289 E HA -0.094 4.256 4.350 0.001 0.000 0.195 289 E C 1.626 178.243 176.600 0.029 0.000 0.995 289 E CA 0.482 56.904 56.400 0.036 0.000 0.836 289 E CB -0.046 29.687 29.700 0.055 0.000 0.763 289 E HN 0.507 nan 8.360 nan 0.000 0.491 290 I N 0.508 121.103 120.570 0.042 0.000 2.400 290 I HA -0.082 4.088 4.170 0.001 0.000 0.248 290 I C 0.646 176.814 176.117 0.085 0.000 1.109 290 I CA 0.199 61.527 61.300 0.048 0.000 1.425 290 I CB -0.351 37.679 38.000 0.050 0.000 1.094 290 I HN 0.000 nan 8.210 nan 0.000 0.425 291 F N 5.008 124.907 119.950 -0.085 0.000 2.480 291 F HA -0.089 4.439 4.527 0.001 0.000 0.409 291 F C -1.061 174.672 175.800 -0.111 0.000 0.979 291 F CA -1.337 56.614 58.000 -0.081 0.000 1.184 291 F CB -0.087 38.839 39.000 -0.124 0.000 0.925 291 F HN 0.094 nan 8.300 nan 0.000 0.543 292 P HA -0.123 nan 4.420 nan 0.000 0.231 292 P C -0.360 176.325 177.300 -1.026 0.000 1.158 292 P CA 1.338 64.007 63.100 -0.718 0.000 0.763 292 P CB -0.088 31.131 31.700 -0.802 0.000 0.805 293 F N -1.320 118.225 119.950 -0.675 0.000 2.675 293 F HA 0.342 4.870 4.527 0.001 0.000 0.324 293 F C 0.715 176.468 175.800 -0.078 0.000 1.106 293 F CA -1.670 56.084 58.000 -0.410 0.000 0.970 293 F CB 0.042 38.736 39.000 -0.510 0.000 1.385 293 F HN -0.375 nan 8.300 nan 0.000 0.489 294 N N 2.882 121.735 118.700 0.255 0.000 2.427 294 N HA 0.128 4.869 4.740 0.001 0.000 0.269 294 N C -2.068 173.557 175.510 0.191 0.000 1.235 294 N CA -1.301 51.838 53.050 0.147 0.000 0.934 294 N CB 0.979 39.540 38.487 0.124 0.000 1.121 294 N HN 0.123 nan 8.380 nan 0.000 0.480 295 P HA -0.004 nan 4.420 nan 0.000 0.231 295 P C -0.015 177.094 177.300 -0.318 0.000 1.158 295 P CA 0.929 63.907 63.100 -0.203 0.000 0.763 295 P CB -0.014 31.235 31.700 -0.751 0.000 0.805 296 F N -1.819 118.160 119.950 0.048 0.000 2.661 296 F HA 0.231 4.759 4.527 0.001 0.000 0.306 296 F C 0.811 176.601 175.800 -0.016 0.000 1.094 296 F CA -1.375 56.594 58.000 -0.052 0.000 1.254 296 F CB -0.455 38.486 39.000 -0.100 0.000 1.040 296 F HN -0.153 nan 8.300 nan 0.000 0.562 297 D N 1.606 122.079 120.400 0.122 0.000 2.343 297 D HA 0.004 4.645 4.640 0.001 0.000 0.255 297 D C 1.210 177.499 176.300 -0.019 0.000 1.187 297 D CA 0.116 54.151 54.000 0.059 0.000 0.875 297 D CB 1.303 42.120 40.800 0.028 0.000 1.136 297 D HN 0.141 nan 8.370 nan 0.000 0.469 298 L N 4.213 125.429 121.223 -0.011 0.000 2.376 298 L HA -0.060 4.280 4.340 0.001 0.000 0.219 298 L C 2.006 178.774 176.870 -0.170 0.000 1.133 298 L CA 1.447 56.240 54.840 -0.079 0.000 0.816 298 L CB -0.521 41.533 42.059 -0.008 0.000 0.933 298 L HN 0.593 nan 8.230 nan 0.000 0.449 299 T N -2.985 111.464 114.554 -0.176 0.000 3.312 299 T HA 0.214 4.565 4.350 0.001 0.000 0.251 299 T C 0.365 174.769 174.700 -0.495 0.000 1.012 299 T CA -0.448 61.467 62.100 -0.308 0.000 0.925 299 T CB -0.288 68.462 68.868 -0.198 0.000 1.049 299 T HN -0.013 nan 8.240 nan 0.000 0.583 300 K N 0.982 121.120 120.400 -0.436 0.000 2.512 300 K HA 0.661 4.982 4.320 0.001 0.000 0.263 300 K C -0.789 175.624 176.600 -0.312 0.000 0.966 300 K CA -0.743 55.297 56.287 -0.413 0.000 0.851 300 K CB 2.498 34.859 32.500 -0.232 0.000 1.395 300 K HN 0.174 nan 8.250 nan 0.000 0.440 301 V N -2.553 117.268 119.914 -0.155 0.000 3.074 301 V HA 0.670 4.791 4.120 0.001 0.000 0.314 301 V C -1.338 174.934 176.094 0.297 0.000 1.117 301 V CA -0.977 61.283 62.300 -0.066 0.000 1.014 301 V CB 2.143 33.931 31.823 -0.057 0.000 1.057 301 V HN 0.604 nan 8.190 nan 0.000 0.438 302 W N 1.581 122.958 121.300 0.129 0.000 2.311 302 W HA 0.572 5.233 4.660 0.001 0.000 0.317 302 W C -2.498 174.215 176.519 0.323 0.000 1.065 302 W CA -2.796 54.647 57.345 0.163 0.000 1.364 302 W CB 0.085 29.447 29.460 -0.163 0.000 1.233 302 W HN 0.432 nan 8.180 nan 0.000 0.409 303 P HA -0.091 nan 4.420 nan 0.000 0.261 303 P C 1.104 178.684 177.300 0.466 0.000 1.173 303 P CA 0.823 64.166 63.100 0.404 0.000 0.760 303 P CB 0.522 32.422 31.700 0.332 0.000 0.783 304 H N 2.064 121.277 119.070 0.239 0.000 2.387 304 H HA -0.160 4.396 4.556 0.001 0.000 0.299 304 H C 2.147 177.545 175.328 0.117 0.000 1.099 304 H CA 0.986 57.142 56.048 0.179 0.000 1.315 304 H CB -0.316 29.525 29.762 0.132 0.000 1.380 304 H HN 0.608 nan 8.280 nan 0.000 0.513 305 G N 0.671 109.609 108.800 0.230 0.000 2.440 305 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 305 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 305 G C 1.226 176.139 174.900 0.023 0.000 1.154 305 G CA 1.167 46.332 45.100 0.109 0.000 0.767 305 G HN 0.415 nan 8.290 nan 0.000 0.552 306 D N -1.088 119.318 120.400 0.010 0.000 2.289 306 D HA 0.054 4.695 4.640 0.001 0.000 0.207 306 D C -0.295 175.612 176.300 -0.655 0.000 0.966 306 D CA 0.645 54.482 54.000 -0.271 0.000 0.868 306 D CB 0.322 41.005 40.800 -0.195 0.000 0.943 306 D HN 0.393 nan 8.370 nan 0.000 0.514 307 Y N 0.522 120.855 120.300 0.056 0.000 2.541 307 Y HA 0.240 4.791 4.550 0.001 0.000 0.350 307 Y C -2.288 173.623 175.900 0.018 0.000 1.075 307 Y CA -2.171 55.933 58.100 0.006 0.000 1.302 307 Y CB 1.616 40.072 38.460 -0.008 0.000 1.094 307 Y HN -0.167 nan 8.280 nan 0.000 0.579 308 P HA 0.096 nan 4.420 nan 0.000 0.270 308 P C -0.326 176.923 177.300 -0.086 0.000 1.223 308 P CA -0.034 63.050 63.100 -0.026 0.000 0.785 308 P CB 1.545 33.234 31.700 -0.018 0.000 0.923 309 L N 1.917 123.018 121.223 -0.203 0.000 2.349 309 L HA 0.366 4.707 4.340 0.001 0.000 0.275 309 L C 0.414 177.253 176.870 -0.052 0.000 1.115 309 L CA -0.657 54.050 54.840 -0.221 0.000 0.820 309 L CB -0.059 41.690 42.059 -0.517 0.000 1.135 309 L HN 0.214 nan 8.230 nan 0.000 0.445 310 I N 4.053 124.656 120.570 0.055 0.000 2.362 310 I HA 0.374 4.545 4.170 0.001 0.000 0.289 310 I C -2.237 173.961 176.117 0.134 0.000 0.994 310 I CA -2.119 59.231 61.300 0.083 0.000 1.158 310 I CB 1.405 39.433 38.000 0.046 0.000 1.315 310 I HN 0.329 nan 8.210 nan 0.000 0.451 311 P HA 0.126 nan 4.420 nan 0.000 0.275 311 P C 0.349 177.349 177.300 -0.500 0.000 1.227 311 P CA -0.032 62.853 63.100 -0.359 0.000 0.781 311 P CB 1.563 32.918 31.700 -0.575 0.000 0.906 312 V N 1.786 121.560 119.914 -0.234 0.000 3.103 312 V HA 0.614 4.734 4.120 0.001 0.000 0.229 312 V C 0.315 176.516 176.094 0.179 0.000 1.304 312 V CA 1.373 63.688 62.300 0.026 0.000 1.298 312 V CB 0.316 32.163 31.823 0.040 0.000 1.093 312 V HN 0.645 nan 8.190 nan 0.000 0.489 313 G N -0.183 108.743 108.800 0.210 0.000 2.721 313 G HA2 0.552 4.513 3.960 0.001 0.000 0.296 313 G HA3 0.552 4.513 3.960 0.001 0.000 0.296 313 G C -1.806 173.216 174.900 0.203 0.000 1.383 313 G CA -0.788 44.428 45.100 0.194 0.000 0.788 313 G HN 0.249 nan 8.290 nan 0.000 0.500 314 K N 0.425 120.890 120.400 0.109 0.000 2.450 314 K HA 0.542 4.863 4.320 0.001 0.000 0.257 314 K C -0.749 175.981 176.600 0.217 0.000 0.953 314 K CA -0.496 55.883 56.287 0.154 0.000 0.844 314 K CB 1.287 33.833 32.500 0.076 0.000 1.103 314 K HN 0.289 nan 8.250 nan 0.000 0.429 315 L N 4.888 126.296 121.223 0.308 0.000 2.260 315 L HA 0.375 4.715 4.340 0.001 0.000 0.289 315 L C -0.771 176.201 176.870 0.171 0.000 1.057 315 L CA -0.892 54.105 54.840 0.263 0.000 0.811 315 L CB 1.251 43.501 42.059 0.318 0.000 1.184 315 L HN 0.303 nan 8.230 nan 0.000 0.429 316 V N 5.705 125.532 119.914 -0.146 0.000 2.380 316 V HA 0.329 4.449 4.120 0.001 0.000 0.286 316 V C -0.009 175.996 176.094 -0.147 0.000 1.015 316 V CA -0.469 61.708 62.300 -0.205 0.000 0.834 316 V CB 1.642 33.144 31.823 -0.534 0.000 1.009 316 V HN 0.528 nan 8.190 nan 0.000 0.428 317 L N 5.177 126.461 121.223 0.102 0.000 2.278 317 L HA 0.436 4.777 4.340 0.001 0.000 0.287 317 L C 0.882 177.771 176.870 0.032 0.000 1.072 317 L CA -0.016 54.898 54.840 0.124 0.000 0.819 317 L CB 0.785 43.001 42.059 0.261 0.000 1.176 317 L HN 0.884 nan 8.230 nan 0.000 0.435 318 N N 1.853 120.493 118.700 -0.100 0.000 2.113 318 N HA 0.037 4.778 4.740 0.001 0.000 0.223 318 N C -0.024 175.322 175.510 -0.273 0.000 1.310 318 N CA -0.611 52.114 53.050 -0.542 0.000 0.896 318 N CB 0.577 38.442 38.487 -1.036 0.000 1.097 318 N HN 0.538 nan 8.380 nan 0.000 0.507 319 R N -0.087 120.413 120.500 -0.000 0.000 2.494 319 R HA 0.487 4.828 4.340 0.001 0.000 0.305 319 R C -1.165 175.261 176.300 0.210 0.000 0.959 319 R CA -0.739 55.416 56.100 0.093 0.000 0.864 319 R CB 0.837 31.220 30.300 0.138 0.000 1.159 319 R HN -0.137 nan 8.270 nan 0.000 0.446 320 N N 3.765 122.585 118.700 0.200 0.000 2.479 320 N HA 0.294 5.035 4.740 0.001 0.000 0.285 320 N C -2.196 173.549 175.510 0.391 0.000 1.075 320 N CA -1.665 51.566 53.050 0.301 0.000 0.967 320 N CB 1.474 40.101 38.487 0.234 0.000 1.137 320 N HN 0.542 nan 8.380 nan 0.000 0.472 321 P HA -0.027 nan 4.420 nan 0.000 0.266 321 P C 0.776 178.281 177.300 0.341 0.000 1.195 321 P CA -0.123 63.253 63.100 0.460 0.000 0.768 321 P CB 0.976 32.952 31.700 0.461 0.000 0.838 322 V N 1.760 121.818 119.914 0.239 0.000 2.278 322 V HA -0.028 4.093 4.120 0.001 0.000 0.238 322 V C 1.302 177.505 176.094 0.181 0.000 1.039 322 V CA 1.363 63.782 62.300 0.200 0.000 1.017 322 V CB -0.850 31.056 31.823 0.139 0.000 0.657 322 V HN 0.627 nan 8.190 nan 0.000 0.462 323 N N -0.535 118.261 118.700 0.161 0.000 2.457 323 N HA 0.086 4.827 4.740 0.001 0.000 0.250 323 N C 0.407 176.050 175.510 0.222 0.000 0.982 323 N CA -0.308 52.843 53.050 0.168 0.000 0.941 323 N CB 1.240 39.809 38.487 0.137 0.000 1.120 323 N HN 0.389 nan 8.380 nan 0.000 0.505 324 Y N 5.402 125.784 120.300 0.137 0.000 2.114 324 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 324 Y C 1.669 177.670 175.900 0.168 0.000 1.143 324 Y CA 1.686 59.872 58.100 0.143 0.000 1.135 324 Y CB -0.358 38.164 38.460 0.103 0.000 0.980 324 Y HN 0.608 nan 8.280 nan 0.000 0.499 325 F N 0.562 120.597 119.950 0.141 0.000 2.011 325 F HA -0.314 4.214 4.527 0.001 0.000 0.296 325 F C 2.477 178.252 175.800 -0.041 0.000 1.144 325 F CA 2.411 60.441 58.000 0.049 0.000 1.185 325 F CB -1.133 37.926 39.000 0.098 0.000 0.961 325 F HN 0.112 nan 8.300 nan 0.000 0.485 326 A N -0.241 122.726 122.820 0.245 0.000 1.892 326 A HA -0.264 4.056 4.320 0.001 0.000 0.218 326 A C 2.002 179.575 177.584 -0.019 0.000 1.188 326 A CA 2.296 54.399 52.037 0.109 0.000 0.631 326 A CB -0.933 18.167 19.000 0.167 0.000 0.822 326 A HN 0.671 nan 8.150 nan 0.000 0.447 327 E N -1.386 118.820 120.200 0.009 0.000 2.340 327 E HA 0.110 4.460 4.350 0.001 0.000 0.194 327 E C 1.582 178.181 176.600 -0.002 0.000 0.996 327 E CA 0.718 57.170 56.400 0.088 0.000 0.869 327 E CB 0.239 30.084 29.700 0.242 0.000 0.835 327 E HN 0.431 nan 8.360 nan 0.000 0.493 328 V N 0.305 120.044 119.914 -0.292 0.000 2.840 328 V HA -0.046 4.075 4.120 0.001 0.000 0.234 328 V C 2.084 177.888 176.094 -0.484 0.000 1.159 328 V CA 0.872 62.887 62.300 -0.475 0.000 1.194 328 V CB -0.063 31.220 31.823 -0.900 0.000 0.971 328 V HN 0.022 nan 8.190 nan 0.000 0.494 329 E N 0.812 120.608 120.200 -0.672 0.000 2.110 329 E HA -0.234 4.117 4.350 0.001 0.000 0.193 329 E C 2.140 178.512 176.600 -0.380 0.000 0.988 329 E CA 1.562 57.719 56.400 -0.405 0.000 0.804 329 E CB -0.188 29.316 29.700 -0.327 0.000 0.745 329 E HN 0.573 nan 8.360 nan 0.000 0.458 330 Q N -0.373 119.147 119.800 -0.467 0.000 2.472 330 Q HA 0.053 4.394 4.340 0.001 0.000 0.208 330 Q C 0.596 176.488 176.000 -0.181 0.000 0.958 330 Q CA -0.232 55.358 55.803 -0.355 0.000 0.932 330 Q CB 0.076 28.593 28.738 -0.368 0.000 1.007 330 Q HN 0.309 nan 8.270 nan 0.000 0.508 331 L N -0.214 120.901 121.223 -0.180 0.000 2.209 331 L HA -0.048 4.292 4.340 0.001 0.000 0.191 331 L C 0.050 176.833 176.870 -0.146 0.000 1.082 331 L CA 0.451 55.171 54.840 -0.200 0.000 0.870 331 L CB 0.099 41.979 42.059 -0.297 0.000 1.200 331 L HN 0.115 nan 8.230 nan 0.000 0.574 332 A N 0.185 122.822 122.820 -0.306 0.000 2.364 332 A HA 0.418 4.738 4.320 0.001 0.000 0.303 332 A C -1.312 176.037 177.584 -0.390 0.000 1.078 332 A CA -0.627 51.292 52.037 -0.197 0.000 0.970 332 A CB -0.270 18.555 19.000 -0.292 0.000 1.497 332 A HN 0.316 nan 8.150 nan 0.000 0.376 333 F N 2.566 122.555 119.950 0.065 0.000 2.350 333 F HA 0.426 4.954 4.527 0.001 0.000 0.365 333 F C -0.298 175.476 175.800 -0.043 0.000 1.122 333 F CA -0.313 57.653 58.000 -0.055 0.000 1.139 333 F CB 1.500 40.446 39.000 -0.091 0.000 1.220 333 F HN 0.444 nan 8.300 nan 0.000 0.499 334 D N 5.686 126.075 120.400 -0.018 0.000 2.441 334 D HA 0.217 4.857 4.640 0.001 0.000 0.231 334 D C -2.105 174.100 176.300 -0.159 0.000 1.073 334 D CA -1.963 51.995 54.000 -0.070 0.000 0.850 334 D CB 1.526 42.341 40.800 0.024 0.000 1.062 334 D HN 0.170 nan 8.370 nan 0.000 0.524 335 P HA -0.203 nan 4.420 nan 0.000 0.218 335 P C 1.274 178.543 177.300 -0.052 0.000 1.150 335 P CA 1.281 64.257 63.100 -0.208 0.000 0.841 335 P CB 0.260 31.784 31.700 -0.295 0.000 0.784 336 S N -0.937 114.741 115.700 -0.037 0.000 2.400 336 S HA -0.175 4.295 4.470 0.001 0.000 0.232 336 S C 0.746 175.355 174.600 0.014 0.000 1.025 336 S CA 0.925 59.133 58.200 0.013 0.000 0.993 336 S CB -1.450 61.776 63.200 0.044 0.000 0.808 336 S HN 0.448 nan 8.310 nan 0.000 0.478 337 N N 2.006 120.708 118.700 0.004 0.000 2.410 337 N HA 0.229 4.969 4.740 0.001 0.000 0.281 337 N C -0.862 174.674 175.510 0.044 0.000 1.241 337 N CA 0.295 53.346 53.050 0.002 0.000 0.998 337 N CB -0.150 38.322 38.487 -0.024 0.000 1.376 337 N HN 0.340 nan 8.380 nan 0.000 0.490 338 M N 2.417 122.015 119.600 -0.005 0.000 2.267 338 M HA 0.428 4.909 4.480 0.001 0.000 0.289 338 M C -2.544 173.666 176.300 -0.149 0.000 1.043 338 M CA -1.869 53.380 55.300 -0.085 0.000 0.928 338 M CB 2.296 34.856 32.600 -0.068 0.000 1.613 338 M HN 0.216 nan 8.290 nan 0.000 0.450 339 P HA 0.491 nan 4.420 nan 0.000 0.278 339 P C -2.801 174.375 177.300 -0.206 0.000 1.266 339 P CA -1.660 61.314 63.100 -0.210 0.000 0.807 339 P CB -0.653 30.905 31.700 -0.238 0.000 1.094 340 P HA 0.105 nan 4.420 nan 0.000 0.262 340 P C 0.916 178.149 177.300 -0.111 0.000 1.182 340 P CA 1.426 64.471 63.100 -0.092 0.000 0.761 340 P CB -0.272 31.392 31.700 -0.059 0.000 0.795 341 G N 2.176 110.936 108.800 -0.068 0.000 2.201 341 G HA2 -0.171 3.790 3.960 0.001 0.000 0.212 341 G HA3 -0.171 3.790 3.960 0.001 0.000 0.212 341 G C -0.076 174.789 174.900 -0.058 0.000 0.994 341 G CA -0.366 44.706 45.100 -0.046 0.000 0.644 341 G HN 0.490 nan 8.290 nan 0.000 0.508 342 I N 0.577 121.079 120.570 -0.114 0.000 2.569 342 I HA 0.650 4.820 4.170 0.001 0.000 0.290 342 I C -0.507 175.604 176.117 -0.011 0.000 1.088 342 I CA -0.733 60.504 61.300 -0.106 0.000 1.047 342 I CB 2.231 39.990 38.000 -0.401 0.000 1.237 342 I HN 0.099 nan 8.210 nan 0.000 0.421 343 E N 6.110 126.383 120.200 0.122 0.000 2.413 343 E HA 0.437 4.788 4.350 0.001 0.000 0.277 343 E C -2.763 173.989 176.600 0.254 0.000 0.958 343 E CA -1.754 54.738 56.400 0.153 0.000 0.779 343 E CB 3.205 32.989 29.700 0.140 0.000 1.278 343 E HN 0.260 nan 8.360 nan 0.000 0.456 344 P HA 0.061 nan 4.420 nan 0.000 0.281 344 P C -0.654 176.622 177.300 -0.040 0.000 1.249 344 P CA -0.372 62.749 63.100 0.035 0.000 0.810 344 P CB 1.212 32.886 31.700 -0.043 0.000 1.008 345 S N 1.174 116.746 115.700 -0.214 0.000 2.713 345 S HA 0.450 4.921 4.470 0.001 0.000 0.283 345 S C -1.916 172.422 174.600 -0.438 0.000 1.161 345 S CA -1.498 56.512 58.200 -0.316 0.000 0.999 345 S CB 0.412 63.337 63.200 -0.457 0.000 1.039 345 S HN 0.338 nan 8.310 nan 0.000 0.548 346 P HA 0.078 nan 4.420 nan 0.000 0.269 346 P C -0.393 176.712 177.300 -0.325 0.000 1.461 346 P CA 0.069 62.913 63.100 -0.426 0.000 0.809 346 P CB -0.653 30.843 31.700 -0.340 0.000 1.503 347 D N 1.444 121.651 120.400 -0.322 0.000 2.357 347 D HA -0.020 4.621 4.640 0.001 0.000 0.265 347 D C 1.049 177.295 176.300 -0.090 0.000 1.334 347 D CA 0.060 53.993 54.000 -0.112 0.000 0.984 347 D CB 0.498 41.236 40.800 -0.104 0.000 1.077 347 D HN 0.023 nan 8.370 nan 0.000 0.514 348 K N 2.738 123.130 120.400 -0.014 0.000 2.227 348 K HA -0.230 4.090 4.320 0.001 0.000 0.208 348 K C 1.806 178.411 176.600 0.009 0.000 1.045 348 K CA 1.304 57.596 56.287 0.008 0.000 0.931 348 K CB 0.049 32.587 32.500 0.063 0.000 0.721 348 K HN 0.515 nan 8.250 nan 0.000 0.469 349 M N -0.224 119.401 119.600 0.042 0.000 2.193 349 M HA -0.057 4.423 4.480 0.001 0.000 0.265 349 M C 2.198 178.455 176.300 -0.073 0.000 1.071 349 M CA 0.918 56.266 55.300 0.080 0.000 1.140 349 M CB -0.714 32.031 32.600 0.241 0.000 1.369 349 M HN 0.151 nan 8.290 nan 0.000 0.423 350 L N 1.149 122.156 121.223 -0.359 0.000 2.046 350 L HA -0.160 4.181 4.340 0.001 0.000 0.208 350 L C 2.332 179.006 176.870 -0.326 0.000 1.077 350 L CA 1.860 56.240 54.840 -0.766 0.000 0.747 350 L CB -0.880 40.607 42.059 -0.954 0.000 0.896 350 L HN 0.288 nan 8.230 nan 0.000 0.432 351 Q N -0.257 119.418 119.800 -0.209 0.000 2.234 351 Q HA -0.136 4.205 4.340 0.001 0.000 0.206 351 Q C 2.041 178.020 176.000 -0.035 0.000 0.980 351 Q CA 1.456 57.192 55.803 -0.112 0.000 0.869 351 Q CB -0.615 28.068 28.738 -0.090 0.000 0.912 351 Q HN 0.706 nan 8.270 nan 0.000 0.436 352 G N 0.962 109.744 108.800 -0.030 0.000 2.408 352 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 352 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 352 G C 1.453 176.385 174.900 0.054 0.000 1.156 352 G CA 0.070 45.193 45.100 0.037 0.000 0.793 352 G HN 0.296 nan 8.290 nan 0.000 0.535 353 R N 0.150 120.648 120.500 -0.003 0.000 2.235 353 R HA 0.169 4.510 4.340 0.001 0.000 0.213 353 R C 2.286 178.641 176.300 0.092 0.000 1.059 353 R CA 0.264 56.420 56.100 0.093 0.000 0.997 353 R CB -0.406 29.897 30.300 0.005 0.000 0.884 353 R HN 0.315 nan 8.270 nan 0.000 0.462 354 L N -0.071 121.179 121.223 0.045 0.000 2.191 354 L HA -0.161 4.180 4.340 0.001 0.000 0.212 354 L C 2.111 179.082 176.870 0.168 0.000 1.103 354 L CA 1.076 55.957 54.840 0.068 0.000 0.769 354 L CB -0.318 41.762 42.059 0.036 0.000 0.908 354 L HN 0.164 nan 8.230 nan 0.000 0.438 355 F N 0.259 120.234 119.950 0.041 0.000 2.298 355 F HA 0.211 4.738 4.527 0.001 0.000 0.282 355 F C 2.425 178.268 175.800 0.070 0.000 1.045 355 F CA 0.569 58.597 58.000 0.047 0.000 1.280 355 F CB -0.647 38.363 39.000 0.017 0.000 1.114 355 F HN -0.101 nan 8.300 nan 0.000 0.546 356 A N 0.225 122.749 122.820 -0.494 0.000 1.892 356 A HA -0.246 4.074 4.320 0.001 0.000 0.218 356 A C 2.109 179.443 177.584 -0.417 0.000 1.188 356 A CA 2.173 53.826 52.037 -0.641 0.000 0.631 356 A CB -1.694 17.097 19.000 -0.348 0.000 0.822 356 A HN 0.565 nan 8.150 nan 0.000 0.447 357 Y N 0.042 120.202 120.300 -0.233 0.000 2.049 357 Y HA -0.120 4.431 4.550 0.001 0.000 0.277 357 Y C -0.039 175.869 175.900 0.014 0.000 1.143 357 Y CA 2.248 60.288 58.100 -0.100 0.000 1.115 357 Y CB -1.723 36.773 38.460 0.059 0.000 0.975 357 Y HN 0.284 nan 8.280 nan 0.000 0.487 358 P HA -0.125 nan 4.420 nan 0.000 0.220 358 P C 0.907 178.209 177.300 0.003 0.000 1.148 358 P CA 1.988 65.184 63.100 0.159 0.000 0.803 358 P CB 0.001 31.830 31.700 0.215 0.000 0.782 359 D N -1.006 119.290 120.400 -0.173 0.000 2.088 359 D HA -0.155 4.485 4.640 0.001 0.000 0.191 359 D C 1.775 177.966 176.300 -0.181 0.000 0.992 359 D CA 1.936 55.782 54.000 -0.256 0.000 0.831 359 D CB -0.736 39.597 40.800 -0.778 0.000 0.973 359 D HN -0.005 nan 8.370 nan 0.000 0.447 360 T N -1.337 113.052 114.554 -0.275 0.000 2.708 360 T HA -0.136 4.215 4.350 0.001 0.000 0.266 360 T C 1.583 176.142 174.700 -0.235 0.000 1.037 360 T CA 1.566 63.531 62.100 -0.225 0.000 1.146 360 T CB -0.644 68.018 68.868 -0.343 0.000 0.865 360 T HN 0.312 nan 8.240 nan 0.000 0.435 361 H N 0.987 119.833 119.070 -0.373 0.000 2.289 361 H HA -0.072 4.485 4.556 0.001 0.000 0.294 361 H C 2.607 177.647 175.328 -0.480 0.000 1.095 361 H CA 1.703 57.356 56.048 -0.659 0.000 1.256 361 H CB -0.031 28.843 29.762 -1.480 0.000 1.359 361 H HN 0.203 nan 8.280 nan 0.000 0.487 362 R N -0.822 119.595 120.500 -0.139 0.000 2.139 362 R HA -0.213 4.128 4.340 0.001 0.000 0.243 362 R C 2.146 178.505 176.300 0.100 0.000 1.145 362 R CA 1.743 57.922 56.100 0.133 0.000 0.976 362 R CB -0.289 30.115 30.300 0.174 0.000 0.866 362 R HN 0.529 nan 8.270 nan 0.000 0.449 363 H N 0.404 119.442 119.070 -0.053 0.000 2.329 363 H HA 0.089 4.645 4.556 0.001 0.000 0.306 363 H C 2.126 177.422 175.328 -0.052 0.000 1.062 363 H CA 1.195 57.215 56.048 -0.046 0.000 1.364 363 H CB 0.090 29.811 29.762 -0.069 0.000 1.409 363 H HN -0.089 nan 8.280 nan 0.000 0.519 364 R N -0.239 120.043 120.500 -0.363 0.000 2.097 364 R HA -0.106 4.235 4.340 0.001 0.000 0.236 364 R C 2.294 178.456 176.300 -0.229 0.000 1.135 364 R CA 2.223 58.093 56.100 -0.383 0.000 0.934 364 R CB -0.248 29.900 30.300 -0.252 0.000 0.846 364 R HN 0.375 nan 8.270 nan 0.000 0.431 365 L N -1.638 119.516 121.223 -0.116 0.000 2.298 365 L HA 0.266 4.606 4.340 0.001 0.000 0.209 365 L C 1.030 177.917 176.870 0.028 0.000 1.084 365 L CA 0.354 55.180 54.840 -0.023 0.000 0.816 365 L CB 0.115 42.205 42.059 0.053 0.000 0.967 365 L HN 0.443 nan 8.230 nan 0.000 0.460 366 G N -1.056 107.778 108.800 0.057 0.000 2.357 366 G HA2 -0.063 3.898 3.960 0.001 0.000 0.643 366 G HA3 -0.063 3.898 3.960 0.001 0.000 0.643 366 G C -2.645 172.357 174.900 0.170 0.000 1.358 366 G CA -0.664 44.488 45.100 0.086 0.000 0.986 366 G HN -0.244 nan 8.290 nan 0.000 0.620 367 P HA -0.100 nan 4.420 nan 0.000 0.215 367 P C 1.173 178.543 177.300 0.116 0.000 1.163 367 P CA 1.365 64.550 63.100 0.142 0.000 0.894 367 P CB 0.078 31.828 31.700 0.083 0.000 0.791 368 N N -0.676 118.058 118.700 0.056 0.000 2.410 368 N HA -0.025 4.715 4.740 0.001 0.000 0.231 368 N C 0.957 176.436 175.510 -0.052 0.000 1.172 368 N CA -0.026 53.006 53.050 -0.030 0.000 0.849 368 N CB -0.608 37.867 38.487 -0.019 0.000 1.116 368 N HN 0.370 nan 8.380 nan 0.000 0.485 369 Y N -0.966 119.327 120.300 -0.010 0.000 2.556 369 Y HA -0.055 4.496 4.550 0.001 0.000 0.290 369 Y C 1.388 177.251 175.900 -0.061 0.000 1.149 369 Y CA 0.834 58.918 58.100 -0.026 0.000 1.329 369 Y CB -0.460 37.999 38.460 -0.003 0.000 0.975 369 Y HN 0.042 nan 8.280 nan 0.000 0.561 370 L N 0.010 120.845 121.223 -0.646 0.000 2.446 370 L HA 0.040 4.381 4.340 0.001 0.000 0.219 370 L C 2.362 179.111 176.870 -0.202 0.000 1.116 370 L CA 0.540 55.099 54.840 -0.468 0.000 0.844 370 L CB -0.317 41.407 42.059 -0.558 0.000 0.970 370 L HN 0.192 nan 8.230 nan 0.000 0.457 371 Q N 0.451 120.159 119.800 -0.152 0.000 2.515 371 Q HA 0.062 4.403 4.340 0.001 0.000 0.212 371 Q C 0.444 176.423 176.000 -0.035 0.000 0.970 371 Q CA 0.171 55.929 55.803 -0.075 0.000 0.941 371 Q CB 0.228 28.932 28.738 -0.057 0.000 0.998 371 Q HN 0.446 nan 8.270 nan 0.000 0.518 372 I N 1.619 122.172 120.570 -0.028 0.000 2.471 372 I HA 0.012 4.183 4.170 0.001 0.000 0.286 372 I C -1.599 174.520 176.117 0.002 0.000 1.079 372 I CA -1.831 59.469 61.300 -0.001 0.000 1.398 372 I CB 0.912 38.918 38.000 0.011 0.000 1.403 372 I HN 0.002 nan 8.210 nan 0.000 0.530 373 P HA -0.268 nan 4.420 nan 0.000 0.221 373 P C 1.664 178.984 177.300 0.034 0.000 1.160 373 P CA 1.548 64.643 63.100 -0.008 0.000 0.933 373 P CB -0.093 31.582 31.700 -0.042 0.000 0.793 374 V N -1.137 118.796 119.914 0.032 0.000 2.380 374 V HA -0.233 3.888 4.120 0.001 0.000 0.251 374 V C 1.876 178.049 176.094 0.132 0.000 1.063 374 V CA 2.234 64.592 62.300 0.097 0.000 1.055 374 V CB -1.394 30.483 31.823 0.088 0.000 0.657 374 V HN 0.159 nan 8.190 nan 0.000 0.455 375 N N -0.660 118.065 118.700 0.042 0.000 2.392 375 N HA 0.049 4.789 4.740 0.001 0.000 0.177 375 N C 0.837 176.350 175.510 0.005 0.000 1.066 375 N CA 0.639 53.675 53.050 -0.023 0.000 0.895 375 N CB 0.090 38.543 38.487 -0.058 0.000 0.988 375 N HN 0.565 nan 8.380 nan 0.000 0.457 376 C N 4.740 124.083 119.300 0.071 0.000 2.648 376 C HA 0.188 4.648 4.460 0.001 0.000 0.415 376 C C -2.010 173.101 174.990 0.201 0.000 1.366 376 C CA -1.294 57.772 59.018 0.080 0.000 1.756 376 C CB -0.116 27.669 27.740 0.075 0.000 2.549 376 C HN 0.202 nan 8.230 nan 0.000 0.597 377 P HA 0.127 nan 4.420 nan 0.000 0.252 377 P C -0.161 177.185 177.300 0.076 0.000 1.727 377 P CA 0.059 63.199 63.100 0.065 0.000 1.134 377 P CB -0.533 31.143 31.700 -0.040 0.000 1.876 378 Y N 1.457 121.826 120.300 0.115 0.000 2.439 378 Y HA 0.098 4.649 4.550 0.001 0.000 0.292 378 Y C 1.648 177.566 175.900 0.030 0.000 1.130 378 Y CA 0.352 58.473 58.100 0.034 0.000 1.254 378 Y CB -0.645 37.804 38.460 -0.019 0.000 1.000 378 Y HN -0.012 nan 8.280 nan 0.000 0.554 379 R N 1.230 121.576 120.500 -0.257 0.000 2.319 379 R HA 0.376 4.717 4.340 0.001 0.000 0.204 379 R C 0.241 176.513 176.300 -0.047 0.000 0.954 379 R CA 0.609 56.634 56.100 -0.126 0.000 1.066 379 R CB -0.127 30.057 30.300 -0.195 0.000 0.991 379 R HN 0.504 nan 8.270 nan 0.000 0.486 380 A N 0.696 123.498 122.820 -0.030 0.000 2.578 380 A HA 0.668 4.989 4.320 0.001 0.000 0.255 380 A C -0.571 177.010 177.584 -0.006 0.000 1.251 380 A CA -0.653 51.370 52.037 -0.023 0.000 0.882 380 A CB 1.181 20.158 19.000 -0.037 0.000 1.416 380 A HN 0.172 nan 8.150 nan 0.000 0.462 381 R N -0.163 120.326 120.500 -0.019 0.000 2.687 381 R HA 0.416 4.756 4.340 0.001 0.000 0.264 381 R C -1.158 175.119 176.300 -0.039 0.000 1.715 381 R CA -0.247 55.840 56.100 -0.020 0.000 1.633 381 R CB 0.830 31.118 30.300 -0.020 0.000 1.353 381 R HN 0.695 nan 8.270 nan 0.000 0.653 382 V N 2.409 122.299 119.914 -0.041 0.000 2.681 382 V HA 0.373 4.494 4.120 0.001 0.000 0.306 382 V C -0.410 175.636 176.094 -0.080 0.000 1.077 382 V CA 1.415 63.678 62.300 -0.062 0.000 1.224 382 V CB 0.623 32.409 31.823 -0.062 0.000 0.879 382 V HN 0.776 nan 8.190 nan 0.000 0.494 383 A N 5.264 128.020 122.820 -0.107 0.000 2.512 383 A HA 0.787 5.107 4.320 0.001 0.000 0.294 383 A C -0.631 176.820 177.584 -0.223 0.000 1.054 383 A CA -0.167 51.778 52.037 -0.153 0.000 0.756 383 A CB 1.461 20.381 19.000 -0.132 0.000 1.293 383 A HN 1.533 nan 8.150 nan 0.000 0.395 384 N N -0.362 118.142 118.700 -0.327 0.000 3.485 384 N HA 0.280 5.021 4.740 0.001 0.000 0.364 384 N C -1.232 173.869 175.510 -0.683 0.000 1.437 384 N CA -0.559 52.204 53.050 -0.478 0.000 0.853 384 N CB 0.157 38.512 38.487 -0.219 0.000 2.213 384 N HN 0.303 nan 8.380 nan 0.000 0.471 385 Y N 0.091 120.357 120.300 -0.057 0.000 2.764 385 Y HA 0.477 5.027 4.550 0.001 0.000 0.350 385 Y C -0.407 175.489 175.900 -0.006 0.000 0.982 385 Y CA -0.363 57.725 58.100 -0.020 0.000 1.431 385 Y CB 0.196 38.655 38.460 -0.001 0.000 1.326 385 Y HN 0.245 nan 8.280 nan 0.000 0.550 386 Q N 0.998 120.818 119.800 0.033 0.000 2.342 386 Q HA 0.724 5.065 4.340 0.001 0.000 0.267 386 Q C -0.434 175.576 176.000 0.017 0.000 1.038 386 Q CA -1.127 54.695 55.803 0.032 0.000 0.832 386 Q CB 2.576 31.314 28.738 -0.000 0.000 1.323 386 Q HN 0.210 nan 8.270 nan 0.000 0.448 387 R N 1.454 121.971 120.500 0.029 0.000 2.764 387 R HA 0.405 4.746 4.340 0.001 0.000 0.270 387 R C -0.759 175.553 176.300 0.019 0.000 1.014 387 R CA -0.532 55.580 56.100 0.021 0.000 0.904 387 R CB 1.285 31.606 30.300 0.035 0.000 1.236 387 R HN 0.813 nan 8.270 nan 0.000 0.466 388 D N -0.118 120.290 120.400 0.013 0.000 3.765 388 D HA -0.207 4.434 4.640 0.001 0.000 0.174 388 D C 0.336 176.644 176.300 0.013 0.000 1.131 388 D CA 1.861 55.869 54.000 0.015 0.000 1.081 388 D CB -1.127 39.685 40.800 0.020 0.000 0.584 388 D HN 0.908 nan 8.370 nan 0.000 0.662 389 G N 0.066 108.877 108.800 0.019 0.000 2.721 389 G HA2 0.107 4.068 3.960 0.001 0.000 0.686 389 G HA3 0.107 4.068 3.960 0.001 0.000 0.686 389 G C -2.737 172.176 174.900 0.022 0.000 1.236 389 G CA -0.223 44.891 45.100 0.023 0.000 0.786 389 G HN 0.521 nan 8.290 nan 0.000 0.616 390 P HA 0.264 nan 4.420 nan 0.000 0.266 390 P C 0.877 178.190 177.300 0.023 0.000 1.195 390 P CA 0.284 63.398 63.100 0.024 0.000 0.768 390 P CB 0.597 32.314 31.700 0.028 0.000 0.838 391 M N -0.893 118.719 119.600 0.019 0.000 2.360 391 M HA -0.163 4.318 4.480 0.001 0.000 0.202 391 M C -0.220 176.089 176.300 0.014 0.000 0.390 391 M CA 0.219 55.531 55.300 0.019 0.000 0.470 391 M CB -2.519 30.096 32.600 0.025 0.000 1.637 391 M HN 0.423 nan 8.290 nan 0.000 0.885 392 C N 1.654 120.960 119.300 0.010 0.000 2.595 392 C HA 0.238 4.699 4.460 0.001 0.000 0.374 392 C C 1.497 176.488 174.990 0.001 0.000 1.250 392 C CA -0.371 58.649 59.018 0.003 0.000 1.595 392 C CB -0.665 27.077 27.740 0.003 0.000 2.257 392 C HN 0.557 nan 8.230 nan 0.000 0.568 393 M N 5.356 124.956 119.600 -0.002 0.000 2.063 393 M HA 0.300 4.780 4.480 0.001 0.000 0.170 393 M C 1.355 177.651 176.300 -0.007 0.000 0.946 393 M CA 0.932 56.231 55.300 -0.002 0.000 1.454 393 M CB -0.371 32.228 32.600 -0.002 0.000 0.925 393 M HN 0.610 nan 8.290 nan 0.000 0.711 394 M N 0.385 119.979 119.600 -0.010 0.000 7.319 394 M HA -0.381 4.099 4.480 0.001 0.000 0.121 394 M C 0.356 176.650 176.300 -0.010 0.000 0.480 394 M CA 2.012 57.304 55.300 -0.013 0.000 1.311 394 M CB -2.475 30.113 32.600 -0.019 0.000 0.421 394 M HN 0.905 nan 8.290 nan 0.000 0.165 395 D N -0.986 119.406 120.400 -0.012 0.000 4.234 395 D HA -0.274 4.366 4.640 0.001 0.000 0.145 395 D C 0.327 176.621 176.300 -0.010 0.000 0.876 395 D CA 1.458 55.450 54.000 -0.014 0.000 1.055 395 D CB -1.167 39.623 40.800 -0.017 0.000 0.577 395 D HN 1.104 nan 8.370 nan 0.000 0.596 396 N N 0.907 119.599 118.700 -0.014 0.000 2.780 396 N HA -0.289 4.452 4.740 0.001 0.000 0.247 396 N C -0.623 174.876 175.510 -0.019 0.000 1.076 396 N CA 1.059 54.100 53.050 -0.014 0.000 0.688 396 N CB -0.892 37.592 38.487 -0.005 0.000 0.957 396 N HN 0.536 nan 8.380 nan 0.000 0.551 397 Q N -2.512 117.271 119.800 -0.029 0.000 2.481 397 Q HA -0.238 4.102 4.340 0.001 0.000 0.272 397 Q C 0.935 176.919 176.000 -0.028 0.000 1.157 397 Q CA 1.247 57.026 55.803 -0.040 0.000 0.935 397 Q CB -1.791 26.911 28.738 -0.059 0.000 1.338 397 Q HN 0.966 nan 8.270 nan 0.000 0.494 398 G N -1.094 107.696 108.800 -0.016 0.000 2.622 398 G HA2 -0.292 3.669 3.960 0.001 0.000 0.272 398 G HA3 -0.292 3.669 3.960 0.001 0.000 0.272 398 G C 0.530 175.430 174.900 -0.000 0.000 1.308 398 G CA 0.182 45.278 45.100 -0.007 0.000 0.919 398 G HN 0.803 nan 8.290 nan 0.000 0.565 399 G N 0.029 108.833 108.800 0.006 0.000 3.383 399 G HA2 0.635 4.596 3.960 0.001 0.000 0.251 399 G HA3 0.635 4.596 3.960 0.001 0.000 0.251 399 G C 0.776 175.686 174.900 0.017 0.000 1.203 399 G CA 1.253 46.361 45.100 0.012 0.000 0.852 399 G HN 1.769 nan 8.290 nan 0.000 0.531 400 A N 0.905 123.732 122.820 0.012 0.000 2.425 400 A HA 0.561 4.882 4.320 0.001 0.000 0.242 400 A C -1.652 175.950 177.584 0.030 0.000 1.077 400 A CA -0.820 51.227 52.037 0.017 0.000 0.781 400 A CB 0.122 19.117 19.000 -0.008 0.000 1.020 400 A HN 0.234 nan 8.150 nan 0.000 0.494 401 P HA 0.001 nan 4.420 nan 0.000 0.269 401 P C 0.186 177.552 177.300 0.111 0.000 1.205 401 P CA 0.518 63.625 63.100 0.012 0.000 0.780 401 P CB 0.249 31.901 31.700 -0.080 0.000 0.858 402 N N -0.291 118.514 118.700 0.174 0.000 2.159 402 N HA 0.044 4.785 4.740 0.001 0.000 0.217 402 N C -0.591 175.116 175.510 0.328 0.000 1.223 402 N CA -0.473 52.762 53.050 0.308 0.000 0.896 402 N CB 0.181 38.800 38.487 0.221 0.000 1.064 402 N HN 0.354 nan 8.380 nan 0.000 0.518 403 Y N -1.172 119.153 120.300 0.042 0.000 2.509 403 Y HA 0.654 5.205 4.550 0.001 0.000 0.341 403 Y C -1.382 174.253 175.900 -0.441 0.000 1.038 403 Y CA -2.033 55.978 58.100 -0.150 0.000 1.089 403 Y CB 0.592 39.003 38.460 -0.081 0.000 1.241 403 Y HN -0.031 nan 8.280 nan 0.000 0.468 404 Y N 4.497 124.424 120.300 -0.620 0.000 2.361 404 Y HA 0.695 5.246 4.550 0.001 0.000 0.337 404 Y C -2.570 173.211 175.900 -0.198 0.000 0.965 404 Y CA -2.735 54.967 58.100 -0.664 0.000 1.091 404 Y CB 1.509 39.457 38.460 -0.854 0.000 1.182 404 Y HN 0.753 nan 8.280 nan 0.000 0.450 405 P HA 0.391 nan 4.420 nan 0.000 0.278 405 P C -1.783 175.356 177.300 -0.267 0.000 1.266 405 P CA -0.497 62.230 63.100 -0.621 0.000 0.807 405 P CB 1.602 32.964 31.700 -0.564 0.000 1.094 406 N N -2.560 116.008 118.700 -0.221 0.000 2.525 406 N HA 0.340 5.081 4.740 0.001 0.000 0.270 406 N C -0.693 174.863 175.510 0.078 0.000 1.321 406 N CA -0.887 52.091 53.050 -0.121 0.000 0.797 406 N CB 0.887 39.090 38.487 -0.472 0.000 1.529 406 N HN 0.078 nan 8.380 nan 0.000 0.491 407 S N -0.343 115.529 115.700 0.286 0.000 2.574 407 S HA 0.308 4.779 4.470 0.001 0.000 0.242 407 S C -0.702 173.836 174.600 -0.104 0.000 0.982 407 S CA -0.449 57.804 58.200 0.088 0.000 0.977 407 S CB -0.842 62.369 63.200 0.018 0.000 0.814 407 S HN 0.537 nan 8.310 nan 0.000 0.464 408 F N 1.472 121.415 119.950 -0.011 0.000 2.879 408 F HA 0.266 4.793 4.527 0.001 0.000 0.354 408 F C 0.804 176.606 175.800 0.004 0.000 1.291 408 F CA -0.615 57.388 58.000 0.004 0.000 1.238 408 F CB -0.038 38.973 39.000 0.018 0.000 1.005 408 F HN 0.018 nan 8.300 nan 0.000 0.508 409 S N 0.503 116.257 115.700 0.090 0.000 3.477 409 S HA -0.231 4.239 4.470 0.001 0.000 0.357 409 S C 0.605 175.257 174.600 0.086 0.000 1.083 409 S CA 0.338 58.577 58.200 0.064 0.000 1.042 409 S CB -1.548 61.671 63.200 0.033 0.000 0.911 409 S HN 0.590 nan 8.310 nan 0.000 0.490 410 A N 1.053 123.950 122.820 0.130 0.000 2.257 410 A HA 0.679 5.000 4.320 0.001 0.000 0.289 410 A C -2.026 175.634 177.584 0.127 0.000 1.095 410 A CA -1.713 50.396 52.037 0.120 0.000 0.836 410 A CB -0.214 18.913 19.000 0.211 0.000 1.111 410 A HN 0.210 nan 8.150 nan 0.000 0.497 411 P HA 0.140 nan 4.420 nan 0.000 0.259 411 P C -0.864 176.531 177.300 0.159 0.000 1.163 411 P CA 0.822 63.910 63.100 -0.020 0.000 0.760 411 P CB 0.182 31.738 31.700 -0.241 0.000 0.762 412 E N 1.488 121.754 120.200 0.110 0.000 2.221 412 E HA 0.405 4.756 4.350 0.001 0.000 0.268 412 E C 0.010 176.653 176.600 0.072 0.000 0.933 412 E CA -0.889 55.603 56.400 0.153 0.000 0.809 412 E CB 0.225 29.983 29.700 0.098 0.000 1.190 412 E HN 0.541 nan 8.360 nan 0.000 0.406 413 H N -0.570 118.576 119.070 0.126 0.000 2.660 413 H HA 0.247 4.804 4.556 0.001 0.000 0.374 413 H C -0.470 174.885 175.328 0.044 0.000 1.291 413 H CA -0.711 55.364 56.048 0.046 0.000 1.437 413 H CB 0.650 30.451 29.762 0.064 0.000 1.509 413 H HN 0.492 nan 8.280 nan 0.000 0.614 414 Q N 2.125 122.116 119.800 0.318 0.000 2.464 414 Q HA 0.218 4.559 4.340 0.001 0.000 0.256 414 Q C -2.129 174.009 176.000 0.231 0.000 1.020 414 Q CA -2.205 53.716 55.803 0.196 0.000 0.716 414 Q CB 1.466 30.250 28.738 0.077 0.000 1.230 414 Q HN 0.643 nan 8.270 nan 0.000 0.494 415 P HA -0.135 nan 4.420 nan 0.000 0.222 415 P C 0.519 177.869 177.300 0.083 0.000 1.142 415 P CA 1.009 64.207 63.100 0.164 0.000 0.788 415 P CB 0.378 32.192 31.700 0.189 0.000 0.767 416 S N -0.320 115.423 115.700 0.072 0.000 2.555 416 S HA 0.119 4.590 4.470 0.001 0.000 0.230 416 S C 1.708 176.326 174.600 0.030 0.000 0.978 416 S CA 0.801 59.026 58.200 0.042 0.000 0.934 416 S CB -0.327 62.894 63.200 0.035 0.000 0.766 416 S HN 0.265 nan 8.310 nan 0.000 0.533 417 A N 0.589 123.429 122.820 0.032 0.000 2.564 417 A HA 0.481 4.802 4.320 0.001 0.000 0.279 417 A C 0.306 177.897 177.584 0.012 0.000 1.232 417 A CA -0.440 51.605 52.037 0.014 0.000 0.950 417 A CB 0.041 19.044 19.000 0.004 0.000 1.138 417 A HN 0.376 nan 8.150 nan 0.000 0.526 418 L N 1.611 122.845 121.223 0.017 0.000 2.455 418 L HA 0.096 4.436 4.340 0.001 0.000 0.272 418 L C -0.095 176.789 176.870 0.023 0.000 1.174 418 L CA -0.410 54.434 54.840 0.006 0.000 0.869 418 L CB 0.586 42.645 42.059 0.001 0.000 1.130 418 L HN 0.373 nan 8.230 nan 0.000 0.474 419 E N 2.943 123.153 120.200 0.017 0.000 2.480 419 E HA -0.083 4.268 4.350 0.001 0.000 0.258 419 E C 0.103 176.743 176.600 0.068 0.000 0.984 419 E CA 0.230 56.656 56.400 0.044 0.000 0.930 419 E CB 0.061 29.775 29.700 0.022 0.000 0.936 419 E HN 0.296 nan 8.360 nan 0.000 0.466 420 H N 4.443 123.533 119.070 0.033 0.000 3.107 420 H HA -0.070 4.487 4.556 0.001 0.000 0.301 420 H C 0.087 175.453 175.328 0.063 0.000 0.981 420 H CA 0.074 56.148 56.048 0.044 0.000 1.443 420 H CB 0.515 30.313 29.762 0.060 0.000 1.479 420 H HN 0.402 nan 8.280 nan 0.000 0.564 421 R N 4.876 125.038 120.500 -0.563 0.000 2.316 421 R HA 0.134 4.475 4.340 0.001 0.000 0.314 421 R C -1.088 174.910 176.300 -0.503 0.000 1.069 421 R CA -0.117 55.745 56.100 -0.397 0.000 0.959 421 R CB 0.294 30.467 30.300 -0.213 0.000 0.987 421 R HN 0.657 nan 8.270 nan 0.000 0.446 422 T N 3.558 118.054 114.554 -0.097 0.000 2.893 422 T HA 0.216 4.567 4.350 0.001 0.000 0.291 422 T C -0.949 173.914 174.700 0.272 0.000 1.028 422 T CA -0.618 61.559 62.100 0.128 0.000 0.995 422 T CB 1.494 70.646 68.868 0.472 0.000 1.051 422 T HN 0.684 nan 8.240 nan 0.000 0.470 423 H N 0.968 120.077 119.070 0.066 0.000 2.489 423 H HA 0.583 5.139 4.556 0.001 0.000 0.322 423 H C -1.479 173.832 175.328 -0.029 0.000 1.091 423 H CA -0.660 55.437 56.048 0.081 0.000 1.291 423 H CB 0.351 30.111 29.762 -0.004 0.000 1.436 423 H HN 0.386 nan 8.280 nan 0.000 0.480 424 F N 2.813 122.708 119.950 -0.092 0.000 2.529 424 F HA 0.343 4.870 4.527 0.001 0.000 0.320 424 F C -0.116 175.664 175.800 -0.034 0.000 1.118 424 F CA -0.598 57.426 58.000 0.040 0.000 0.915 424 F CB 2.226 41.223 39.000 -0.006 0.000 1.161 424 F HN 0.437 nan 8.300 nan 0.000 0.445 425 S N 1.860 117.701 115.700 0.236 0.000 2.566 425 S HA 0.940 5.411 4.470 0.001 0.000 0.298 425 S C -0.411 174.269 174.600 0.134 0.000 1.083 425 S CA 0.116 58.428 58.200 0.187 0.000 0.978 425 S CB 1.622 64.972 63.200 0.250 0.000 1.073 425 S HN 1.392 nan 8.310 nan 0.000 0.491 426 G N 3.017 111.886 108.800 0.115 0.000 2.334 426 G HA2 0.180 4.141 3.960 0.001 0.000 0.566 426 G HA3 0.180 4.141 3.960 0.001 0.000 0.566 426 G C -1.853 173.137 174.900 0.150 0.000 1.413 426 G CA -0.911 44.253 45.100 0.108 0.000 0.993 426 G HN 0.705 nan 8.290 nan 0.000 0.642 427 D N -1.100 119.436 120.400 0.226 0.000 2.371 427 D HA 0.417 5.057 4.640 0.001 0.000 0.242 427 D C 1.004 177.496 176.300 0.319 0.000 1.218 427 D CA 0.502 54.647 54.000 0.241 0.000 0.945 427 D CB 1.348 42.286 40.800 0.230 0.000 1.137 427 D HN 1.090 nan 8.370 nan 0.000 0.464 428 V N -1.308 118.722 119.914 0.194 0.000 2.333 428 V HA 0.547 4.668 4.120 0.001 0.000 0.274 428 V C -0.772 175.359 176.094 0.062 0.000 1.028 428 V CA -0.358 62.043 62.300 0.169 0.000 0.851 428 V CB 0.016 31.887 31.823 0.079 0.000 1.000 428 V HN 0.484 nan 8.190 nan 0.000 0.456 429 Q N 3.485 123.284 119.800 -0.001 0.000 2.575 429 Q HA 0.510 4.850 4.340 0.001 0.000 0.290 429 Q C -1.052 174.698 176.000 -0.417 0.000 0.963 429 Q CA -0.976 54.599 55.803 -0.381 0.000 0.783 429 Q CB 2.337 30.608 28.738 -0.779 0.000 1.467 429 Q HN 0.669 nan 8.270 nan 0.000 0.402 430 R N 1.228 121.541 120.500 -0.312 0.000 2.609 430 R HA 0.200 4.540 4.340 0.001 0.000 0.271 430 R C -0.913 175.267 176.300 -0.200 0.000 1.403 430 R CA -0.053 55.959 56.100 -0.145 0.000 1.138 430 R CB -0.333 29.921 30.300 -0.076 0.000 1.142 430 R HN 0.330 nan 8.270 nan 0.000 0.559 431 F N 1.717 121.692 119.950 0.042 0.000 2.502 431 F HA 0.014 4.542 4.527 0.001 0.000 0.371 431 F C 1.188 177.020 175.800 0.053 0.000 1.083 431 F CA -0.448 57.582 58.000 0.050 0.000 1.174 431 F CB 0.152 39.188 39.000 0.060 0.000 1.096 431 F HN 0.337 nan 8.300 nan 0.000 0.545 432 N N 1.552 120.358 118.700 0.177 0.000 2.438 432 N HA 0.000 4.741 4.740 0.001 0.000 0.267 432 N C 0.596 176.188 175.510 0.137 0.000 1.222 432 N CA 0.289 53.415 53.050 0.128 0.000 0.930 432 N CB 0.639 39.178 38.487 0.086 0.000 1.083 432 N HN 0.542 nan 8.380 nan 0.000 0.476 433 S N 2.332 118.104 115.700 0.120 0.000 2.539 433 S HA 0.216 4.687 4.470 0.001 0.000 0.221 433 S C 1.725 176.372 174.600 0.079 0.000 0.987 433 S CA -0.004 58.260 58.200 0.107 0.000 0.929 433 S CB 0.099 63.366 63.200 0.113 0.000 0.832 433 S HN 0.558 nan 8.310 nan 0.000 0.492 434 A N 3.562 126.424 122.820 0.070 0.000 1.884 434 A HA -0.175 4.146 4.320 0.001 0.000 0.219 434 A C 1.632 179.237 177.584 0.035 0.000 1.197 434 A CA 1.814 53.879 52.037 0.047 0.000 0.637 434 A CB -1.128 17.897 19.000 0.041 0.000 0.827 434 A HN 0.725 nan 8.150 nan 0.000 0.450 435 N N 0.383 119.108 118.700 0.043 0.000 2.484 435 N HA 0.119 4.860 4.740 0.001 0.000 0.245 435 N C -0.945 174.594 175.510 0.049 0.000 1.184 435 N CA -0.089 52.984 53.050 0.038 0.000 0.884 435 N CB 0.016 38.526 38.487 0.039 0.000 1.182 435 N HN 0.333 nan 8.380 nan 0.000 0.493 436 D N 1.423 121.854 120.400 0.051 0.000 3.008 436 D HA -0.015 4.625 4.640 0.001 0.000 0.242 436 D C -0.546 175.791 176.300 0.063 0.000 1.222 436 D CA 0.305 54.344 54.000 0.067 0.000 0.883 436 D CB -0.357 40.485 40.800 0.069 0.000 1.110 436 D HN 0.158 nan 8.370 nan 0.000 0.455 437 D N 1.613 122.052 120.400 0.065 0.000 4.478 437 D HA -0.171 4.470 4.640 0.001 0.000 0.238 437 D C -0.721 175.573 176.300 -0.009 0.000 1.056 437 D CA 0.344 54.386 54.000 0.069 0.000 1.245 437 D CB -0.365 40.556 40.800 0.202 0.000 0.794 437 D HN 0.345 nan 8.370 nan 0.000 0.394 438 N N 2.727 121.421 118.700 -0.010 0.000 2.458 438 N HA 0.143 4.884 4.740 0.001 0.000 0.274 438 N C 1.175 176.677 175.510 -0.013 0.000 1.242 438 N CA 0.307 53.336 53.050 -0.036 0.000 0.904 438 N CB 0.957 39.418 38.487 -0.042 0.000 1.206 438 N HN 0.341 nan 8.380 nan 0.000 0.510 439 V N -3.982 115.937 119.914 0.008 0.000 3.629 439 V HA 0.100 4.221 4.120 0.001 0.000 0.194 439 V C 1.875 178.006 176.094 0.061 0.000 1.343 439 V CA 0.331 62.656 62.300 0.041 0.000 1.292 439 V CB -0.615 31.238 31.823 0.050 0.000 1.287 439 V HN 0.004 nan 8.190 nan 0.000 0.554 440 T N 0.888 115.490 114.554 0.080 0.000 2.321 440 T HA -0.446 3.904 4.350 0.001 0.000 0.224 440 T C 1.812 176.575 174.700 0.105 0.000 1.498 440 T CA 3.138 65.312 62.100 0.122 0.000 1.144 440 T CB -0.789 68.226 68.868 0.245 0.000 0.853 440 T HN 0.568 nan 8.240 nan 0.000 0.411 441 Q N 0.087 119.916 119.800 0.049 0.000 2.325 441 Q HA -0.140 4.201 4.340 0.001 0.000 0.211 441 Q C 2.352 178.414 176.000 0.104 0.000 0.988 441 Q CA 1.155 57.010 55.803 0.087 0.000 0.887 441 Q CB -0.335 28.403 28.738 -0.000 0.000 0.915 441 Q HN 0.455 nan 8.270 nan 0.000 0.440 442 V N -0.225 119.728 119.914 0.065 0.000 2.346 442 V HA -0.222 3.898 4.120 0.001 0.000 0.244 442 V C 2.209 178.361 176.094 0.097 0.000 1.037 442 V CA 1.836 64.126 62.300 -0.016 0.000 1.029 442 V CB -0.571 31.266 31.823 0.023 0.000 0.663 442 V HN 0.324 nan 8.190 nan 0.000 0.454 443 R N 0.989 121.564 120.500 0.125 0.000 2.083 443 R HA -0.180 4.161 4.340 0.001 0.000 0.237 443 R C 2.171 178.576 176.300 0.176 0.000 1.137 443 R CA 2.099 58.303 56.100 0.174 0.000 0.951 443 R CB -0.557 29.844 30.300 0.168 0.000 0.851 443 R HN 0.663 nan 8.270 nan 0.000 0.434 444 T N -2.105 112.538 114.554 0.148 0.000 3.308 444 T HA -0.061 4.290 4.350 0.001 0.000 0.255 444 T C 0.946 175.722 174.700 0.126 0.000 1.162 444 T CA 0.317 62.490 62.100 0.121 0.000 1.031 444 T CB -0.167 68.774 68.868 0.122 0.000 0.973 444 T HN 0.348 nan 8.240 nan 0.000 0.544 445 F N -0.440 119.494 119.950 -0.026 0.000 2.711 445 F HA 0.324 4.852 4.527 0.001 0.000 0.296 445 F C 1.532 177.296 175.800 -0.060 0.000 1.096 445 F CA -0.955 57.005 58.000 -0.066 0.000 1.280 445 F CB 0.243 39.142 39.000 -0.168 0.000 1.060 445 F HN 0.133 nan 8.300 nan 0.000 0.608 446 Y N 2.166 122.368 120.300 -0.164 0.000 2.243 446 Y HA 0.144 4.694 4.550 0.001 0.000 0.293 446 Y C 0.716 176.425 175.900 -0.319 0.000 1.124 446 Y CA 1.716 59.610 58.100 -0.343 0.000 1.159 446 Y CB -0.072 38.100 38.460 -0.481 0.000 1.008 446 Y HN 0.053 nan 8.280 nan 0.000 0.527 447 L N -1.128 119.930 121.223 -0.275 0.000 2.839 447 L HA 0.615 4.956 4.340 0.001 0.000 0.259 447 L C -0.042 176.727 176.870 -0.169 0.000 1.369 447 L CA -0.176 54.467 54.840 -0.328 0.000 0.845 447 L CB 1.105 43.016 42.059 -0.247 0.000 1.181 447 L HN -0.020 nan 8.230 nan 0.000 0.529 448 K N -0.580 119.702 120.400 -0.197 0.000 2.325 448 K HA 0.196 4.517 4.320 0.001 0.000 0.139 448 K C 0.849 177.352 176.600 -0.161 0.000 2.050 448 K CA 0.934 57.146 56.287 -0.125 0.000 1.231 448 K CB 0.177 32.652 32.500 -0.041 0.000 2.204 448 K HN 0.129 nan 8.250 nan 0.000 0.512 449 V N 1.607 121.353 119.914 -0.280 0.000 2.949 449 V HA 0.348 4.468 4.120 0.001 0.000 0.245 449 V C 0.720 176.589 176.094 -0.374 0.000 1.086 449 V CA 0.433 62.539 62.300 -0.322 0.000 1.097 449 V CB -0.052 31.491 31.823 -0.465 0.000 0.762 449 V HN 0.046 nan 8.190 nan 0.000 0.470 450 L N 1.303 122.241 121.223 -0.474 0.000 2.334 450 L HA 0.502 4.842 4.340 0.001 0.000 0.272 450 L C 0.051 176.751 176.870 -0.283 0.000 1.020 450 L CA -0.682 53.934 54.840 -0.373 0.000 0.812 450 L CB 1.200 43.001 42.059 -0.430 0.000 1.264 450 L HN 0.299 nan 8.230 nan 0.000 0.439 451 N N -0.238 118.338 118.700 -0.207 0.000 2.514 451 N HA 0.083 4.824 4.740 0.001 0.000 0.299 451 N C 0.517 175.912 175.510 -0.192 0.000 1.292 451 N CA -0.613 52.332 53.050 -0.176 0.000 0.963 451 N CB 0.440 38.856 38.487 -0.119 0.000 1.124 451 N HN 0.536 nan 8.380 nan 0.000 0.580 452 E N -0.730 119.376 120.200 -0.156 0.000 2.106 452 E HA -0.113 4.238 4.350 0.001 0.000 0.192 452 E C 1.242 177.777 176.600 -0.108 0.000 0.984 452 E CA 1.076 57.389 56.400 -0.145 0.000 0.806 452 E CB -0.187 29.446 29.700 -0.112 0.000 0.750 452 E HN 0.508 nan 8.360 nan 0.000 0.458 453 E N 0.642 120.790 120.200 -0.087 0.000 2.012 453 E HA -0.216 4.134 4.350 0.001 0.000 0.197 453 E C 2.091 178.657 176.600 -0.057 0.000 1.007 453 E CA 1.723 58.087 56.400 -0.061 0.000 0.816 453 E CB -0.455 29.214 29.700 -0.052 0.000 0.762 453 E HN 0.606 nan 8.360 nan 0.000 0.451 454 Q N 0.386 120.143 119.800 -0.071 0.000 2.167 454 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 454 Q C 2.227 178.190 176.000 -0.062 0.000 0.970 454 Q CA 0.910 56.677 55.803 -0.060 0.000 0.855 454 Q CB -0.387 28.303 28.738 -0.080 0.000 0.911 454 Q HN 0.087 nan 8.270 nan 0.000 0.438 455 R N 1.405 121.832 120.500 -0.122 0.000 2.103 455 R HA -0.167 4.174 4.340 0.001 0.000 0.242 455 R C 2.244 178.534 176.300 -0.017 0.000 1.142 455 R CA 1.966 57.977 56.100 -0.149 0.000 0.960 455 R CB -0.008 30.108 30.300 -0.308 0.000 0.858 455 R HN 0.273 nan 8.270 nan 0.000 0.439 456 K N -0.099 120.286 120.400 -0.024 0.000 2.007 456 K HA -0.145 4.176 4.320 0.001 0.000 0.206 456 K C 2.159 178.783 176.600 0.042 0.000 1.047 456 K CA 1.133 57.430 56.287 0.016 0.000 0.937 456 K CB -0.057 32.440 32.500 -0.007 0.000 0.718 456 K HN -0.072 nan 8.250 nan 0.000 0.438 457 R N 0.729 121.247 120.500 0.030 0.000 2.185 457 R HA -0.182 4.159 4.340 0.001 0.000 0.247 457 R C 2.099 178.453 176.300 0.091 0.000 1.159 457 R CA 1.377 57.508 56.100 0.052 0.000 0.988 457 R CB -0.464 29.857 30.300 0.034 0.000 0.871 457 R HN 0.268 nan 8.270 nan 0.000 0.458 458 L N -0.539 120.745 121.223 0.101 0.000 1.982 458 L HA -0.128 4.212 4.340 0.001 0.000 0.206 458 L C 1.800 178.738 176.870 0.114 0.000 1.078 458 L CA 1.792 56.726 54.840 0.156 0.000 0.749 458 L CB -1.159 41.016 42.059 0.195 0.000 0.894 458 L HN 0.184 nan 8.230 nan 0.000 0.436 459 C N 0.351 119.714 119.300 0.105 0.000 2.393 459 C HA -0.156 4.305 4.460 0.001 0.000 0.292 459 C C 2.539 177.533 174.990 0.006 0.000 1.347 459 C CA 1.144 60.168 59.018 0.009 0.000 1.810 459 C CB -1.338 26.434 27.740 0.054 0.000 1.899 459 C HN 0.618 nan 8.230 nan 0.000 0.532 460 E N 0.173 120.414 120.200 0.068 0.000 2.057 460 E HA -0.074 4.276 4.350 0.001 0.000 0.190 460 E C 1.839 178.519 176.600 0.134 0.000 0.969 460 E CA 0.612 57.083 56.400 0.119 0.000 0.812 460 E CB -0.242 29.526 29.700 0.114 0.000 0.777 460 E HN 0.699 nan 8.360 nan 0.000 0.455 461 N N 1.171 119.960 118.700 0.149 0.000 2.043 461 N HA -0.173 4.567 4.740 0.001 0.000 0.193 461 N C 2.073 177.726 175.510 0.237 0.000 1.037 461 N CA 1.005 54.193 53.050 0.230 0.000 0.851 461 N CB -0.114 38.566 38.487 0.322 0.000 1.027 461 N HN 0.048 nan 8.380 nan 0.000 0.422 462 I N 1.354 121.965 120.570 0.068 0.000 2.118 462 I HA -0.303 3.868 4.170 0.001 0.000 0.241 462 I C 2.556 178.562 176.117 -0.185 0.000 1.070 462 I CA 1.138 62.301 61.300 -0.229 0.000 1.327 462 I CB -0.489 37.194 38.000 -0.527 0.000 1.034 462 I HN 0.192 nan 8.210 nan 0.000 0.405 463 A N 0.816 123.525 122.820 -0.185 0.000 1.978 463 A HA -0.157 4.164 4.320 0.001 0.000 0.220 463 A C 2.370 179.743 177.584 -0.352 0.000 1.170 463 A CA 1.857 53.773 52.037 -0.202 0.000 0.636 463 A CB -1.388 17.613 19.000 0.002 0.000 0.810 463 A HN 0.516 nan 8.150 nan 0.000 0.448 464 G N -2.035 106.571 108.800 -0.323 0.000 2.498 464 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 464 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 464 G C 1.402 176.183 174.900 -0.199 0.000 1.119 464 G CA 1.253 46.023 45.100 -0.549 0.000 0.766 464 G HN 0.830 nan 8.290 nan 0.000 0.552 465 H N -1.045 117.966 119.070 -0.098 0.000 2.422 465 H HA 0.263 4.820 4.556 0.001 0.000 0.303 465 H C 2.341 177.660 175.328 -0.015 0.000 1.033 465 H CA -0.189 55.922 56.048 0.106 0.000 1.335 465 H CB 0.169 30.221 29.762 0.483 0.000 1.458 465 H HN 0.166 nan 8.280 nan 0.000 0.556 466 L N 2.138 123.135 121.223 -0.376 0.000 2.081 466 L HA -0.243 4.098 4.340 0.001 0.000 0.212 466 L C 2.602 179.189 176.870 -0.472 0.000 1.080 466 L CA 2.010 56.320 54.840 -0.883 0.000 0.754 466 L CB -0.332 41.125 42.059 -1.004 0.000 0.893 466 L HN 0.440 nan 8.230 nan 0.000 0.433 467 K N -0.797 119.410 120.400 -0.322 0.000 2.144 467 K HA -0.268 4.052 4.320 0.001 0.000 0.209 467 K C 1.338 177.855 176.600 -0.139 0.000 1.047 467 K CA 2.173 58.334 56.287 -0.209 0.000 0.927 467 K CB -0.669 31.688 32.500 -0.238 0.000 0.716 467 K HN 0.418 nan 8.250 nan 0.000 0.454 468 D N 1.391 121.733 120.400 -0.097 0.000 2.264 468 D HA -0.007 4.633 4.640 0.001 0.000 0.208 468 D C 0.769 177.043 176.300 -0.044 0.000 0.966 468 D CA 0.942 54.928 54.000 -0.023 0.000 0.864 468 D CB 0.023 40.869 40.800 0.076 0.000 0.933 468 D HN 0.464 nan 8.370 nan 0.000 0.499 469 A N 0.849 123.596 122.820 -0.123 0.000 2.332 469 A HA 0.126 4.447 4.320 0.001 0.000 0.258 469 A C 0.586 178.058 177.584 -0.186 0.000 1.087 469 A CA -0.354 51.601 52.037 -0.138 0.000 0.802 469 A CB 0.535 19.415 19.000 -0.201 0.000 1.042 469 A HN 0.002 nan 8.150 nan 0.000 0.489 470 Q N 0.077 119.745 119.800 -0.221 0.000 2.369 470 Q HA -0.002 4.339 4.340 0.001 0.000 0.295 470 Q C 1.092 176.901 176.000 -0.318 0.000 1.075 470 Q CA 0.015 55.679 55.803 -0.231 0.000 0.941 470 Q CB 0.464 29.055 28.738 -0.246 0.000 1.260 470 Q HN 0.771 nan 8.270 nan 0.000 0.417 471 L N 3.120 124.257 121.223 -0.143 0.000 1.971 471 L HA -0.269 4.071 4.340 0.001 0.000 0.215 471 L C 2.201 179.000 176.870 -0.119 0.000 1.072 471 L CA 1.830 56.608 54.840 -0.105 0.000 0.758 471 L CB -0.401 41.654 42.059 -0.007 0.000 0.889 471 L HN 0.889 nan 8.230 nan 0.000 0.433 472 F N -0.586 119.357 119.950 -0.012 0.000 2.176 472 F HA -0.304 4.223 4.527 0.001 0.000 0.301 472 F C 1.994 177.790 175.800 -0.008 0.000 1.071 472 F CA 1.536 59.532 58.000 -0.007 0.000 1.289 472 F CB -0.777 38.224 39.000 0.002 0.000 1.028 472 F HN 0.030 nan 8.300 nan 0.000 0.494 473 I N 0.593 120.594 120.570 -0.948 0.000 2.162 473 I HA -0.266 3.905 4.170 0.001 0.000 0.238 473 I C 2.675 178.625 176.117 -0.278 0.000 1.076 473 I CA 1.565 62.462 61.300 -0.671 0.000 1.353 473 I CB -0.639 36.907 38.000 -0.756 0.000 1.063 473 I HN 0.253 nan 8.210 nan 0.000 0.408 474 Q N 0.514 120.141 119.800 -0.289 0.000 2.103 474 Q HA -0.357 3.984 4.340 0.001 0.000 0.213 474 Q C 2.187 178.104 176.000 -0.139 0.000 1.008 474 Q CA 2.328 57.991 55.803 -0.234 0.000 0.879 474 Q CB -0.347 28.269 28.738 -0.203 0.000 0.946 474 Q HN 0.400 nan 8.270 nan 0.000 0.413 475 K N 0.966 121.319 120.400 -0.078 0.000 2.002 475 K HA -0.226 4.095 4.320 0.001 0.000 0.209 475 K C 2.046 178.632 176.600 -0.022 0.000 1.048 475 K CA 1.518 57.786 56.287 -0.032 0.000 0.930 475 K CB -0.040 32.465 32.500 0.007 0.000 0.714 475 K HN -0.127 nan 8.250 nan 0.000 0.438 476 K N 0.528 120.931 120.400 0.004 0.000 2.286 476 K HA -0.141 4.180 4.320 0.001 0.000 0.203 476 K C 1.406 177.982 176.600 -0.041 0.000 1.045 476 K CA 1.595 57.892 56.287 0.017 0.000 0.935 476 K CB -0.258 32.292 32.500 0.082 0.000 0.737 476 K HN 0.316 nan 8.250 nan 0.000 0.460 477 A N -0.568 122.206 122.820 -0.076 0.000 1.862 477 A HA 0.047 4.368 4.320 0.001 0.000 0.211 477 A C 2.221 179.732 177.584 -0.122 0.000 1.220 477 A CA 0.927 52.872 52.037 -0.153 0.000 0.616 477 A CB -0.678 18.233 19.000 -0.147 0.000 0.878 477 A HN 0.050 nan 8.150 nan 0.000 0.453 478 V N 1.295 121.200 119.914 -0.014 0.000 2.317 478 V HA -0.348 3.773 4.120 0.001 0.000 0.251 478 V C 2.627 178.728 176.094 0.013 0.000 1.065 478 V CA 2.760 65.086 62.300 0.044 0.000 1.049 478 V CB -0.789 31.017 31.823 -0.028 0.000 0.651 478 V HN 0.749 nan 8.190 nan 0.000 0.450 479 K N 1.378 121.762 120.400 -0.026 0.000 1.987 479 K HA -0.230 4.091 4.320 0.001 0.000 0.216 479 K C 1.800 178.376 176.600 -0.041 0.000 1.051 479 K CA 2.380 58.653 56.287 -0.024 0.000 0.942 479 K CB -0.780 31.706 32.500 -0.024 0.000 0.722 479 K HN 0.524 nan 8.250 nan 0.000 0.444 480 N N 0.132 118.765 118.700 -0.111 0.000 2.011 480 N HA -0.198 4.542 4.740 0.001 0.000 0.199 480 N C 1.870 177.316 175.510 -0.106 0.000 1.047 480 N CA 1.897 54.852 53.050 -0.157 0.000 0.863 480 N CB -0.821 37.486 38.487 -0.299 0.000 1.056 480 N HN 0.149 nan 8.380 nan 0.000 0.427 481 F N 1.913 121.777 119.950 -0.145 0.000 2.045 481 F HA -0.229 4.299 4.527 0.001 0.000 0.297 481 F C 2.773 178.517 175.800 -0.094 0.000 1.114 481 F CA 1.087 58.938 58.000 -0.247 0.000 1.207 481 F CB -1.172 37.462 39.000 -0.611 0.000 0.964 481 F HN -0.007 nan 8.300 nan 0.000 0.486 482 S N -0.094 115.672 115.700 0.110 0.000 2.378 482 S HA -0.281 4.189 4.470 0.001 0.000 0.229 482 S C 1.627 176.283 174.600 0.094 0.000 1.052 482 S CA 1.815 60.067 58.200 0.087 0.000 1.084 482 S CB -0.657 62.569 63.200 0.044 0.000 0.950 482 S HN 0.392 nan 8.310 nan 0.000 0.440 483 D N 0.556 120.992 120.400 0.060 0.000 2.271 483 D HA -0.068 4.573 4.640 0.001 0.000 0.207 483 D C 1.768 178.114 176.300 0.077 0.000 0.983 483 D CA 0.572 54.599 54.000 0.046 0.000 0.878 483 D CB -0.341 40.470 40.800 0.018 0.000 0.920 483 D HN 0.282 nan 8.370 nan 0.000 0.479 484 V N -0.773 119.228 119.914 0.145 0.000 2.649 484 V HA -0.049 4.072 4.120 0.001 0.000 0.248 484 V C 0.743 176.961 176.094 0.207 0.000 1.054 484 V CA 0.838 63.245 62.300 0.178 0.000 1.073 484 V CB -0.136 31.853 31.823 0.277 0.000 0.699 484 V HN 0.331 nan 8.190 nan 0.000 0.463 485 H N -2.179 116.949 119.070 0.098 0.000 3.069 485 H HA 0.152 4.709 4.556 0.001 0.000 0.294 485 H C -2.617 172.764 175.328 0.088 0.000 1.144 485 H CA -0.862 55.240 56.048 0.090 0.000 1.579 485 H CB 1.990 31.819 29.762 0.113 0.000 2.174 485 H HN -0.149 nan 8.280 nan 0.000 0.456 486 P HA -0.170 nan 4.420 nan 0.000 0.214 486 P C 1.178 178.636 177.300 0.264 0.000 1.169 486 P CA 1.863 65.092 63.100 0.215 0.000 0.908 486 P CB 0.417 32.199 31.700 0.136 0.000 0.791 487 E N -1.873 118.573 120.200 0.411 0.000 2.086 487 E HA -0.280 4.070 4.350 0.001 0.000 0.200 487 E C 2.059 178.775 176.600 0.194 0.000 1.012 487 E CA 1.197 57.741 56.400 0.239 0.000 0.812 487 E CB -0.826 28.981 29.700 0.177 0.000 0.743 487 E HN 0.233 nan 8.360 nan 0.000 0.453 488 Y N 1.162 121.397 120.300 -0.109 0.000 2.040 488 Y HA -0.247 4.304 4.550 0.001 0.000 0.275 488 Y C 2.440 178.185 175.900 -0.259 0.000 1.171 488 Y CA 1.853 59.656 58.100 -0.496 0.000 1.123 488 Y CB -1.025 36.883 38.460 -0.919 0.000 0.963 488 Y HN 0.023 nan 8.280 nan 0.000 0.493 489 G N -1.780 106.963 108.800 -0.095 0.000 2.448 489 G HA2 -0.147 3.814 3.960 0.001 0.000 0.218 489 G HA3 -0.147 3.814 3.960 0.001 0.000 0.218 489 G C 1.861 176.713 174.900 -0.080 0.000 1.135 489 G CA 0.906 45.922 45.100 -0.141 0.000 0.784 489 G HN 0.455 nan 8.290 nan 0.000 0.543 490 S N 0.440 116.137 115.700 -0.006 0.000 2.345 490 S HA -0.053 4.417 4.470 0.001 0.000 0.220 490 S C 2.432 177.024 174.600 -0.013 0.000 1.031 490 S CA 0.881 59.084 58.200 0.006 0.000 0.996 490 S CB -0.160 63.068 63.200 0.047 0.000 0.882 490 S HN 0.425 nan 8.310 nan 0.000 0.445 491 R N 0.920 121.422 120.500 0.003 0.000 2.096 491 R HA -0.074 4.267 4.340 0.001 0.000 0.229 491 R C 2.264 178.530 176.300 -0.055 0.000 1.134 491 R CA 1.674 57.773 56.100 -0.002 0.000 0.917 491 R CB -0.994 29.338 30.300 0.053 0.000 0.832 491 R HN 0.338 nan 8.270 nan 0.000 0.430 492 I N 1.073 121.560 120.570 -0.137 0.000 2.064 492 I HA -0.411 3.759 4.170 0.001 0.000 0.234 492 I C 2.844 178.882 176.117 -0.132 0.000 1.019 492 I CA 1.844 63.019 61.300 -0.209 0.000 1.301 492 I CB -0.627 37.094 38.000 -0.466 0.000 1.017 492 I HN 0.211 nan 8.210 nan 0.000 0.392 493 Q N 1.089 120.811 119.800 -0.131 0.000 2.103 493 Q HA -0.310 4.031 4.340 0.001 0.000 0.213 493 Q C 2.024 177.994 176.000 -0.050 0.000 1.008 493 Q CA 2.884 58.637 55.803 -0.083 0.000 0.879 493 Q CB -0.625 28.077 28.738 -0.061 0.000 0.946 493 Q HN 0.544 nan 8.270 nan 0.000 0.413 494 A N 0.435 123.229 122.820 -0.042 0.000 1.852 494 A HA -0.234 4.087 4.320 0.001 0.000 0.217 494 A C 2.039 179.604 177.584 -0.032 0.000 1.215 494 A CA 1.936 53.953 52.037 -0.033 0.000 0.641 494 A CB -1.196 17.787 19.000 -0.029 0.000 0.838 494 A HN 0.495 nan 8.150 nan 0.000 0.450 495 L N -0.582 120.626 121.223 -0.024 0.000 2.034 495 L HA -0.265 4.075 4.340 0.001 0.000 0.217 495 L C 2.703 179.631 176.870 0.096 0.000 1.077 495 L CA 2.123 56.959 54.840 -0.006 0.000 0.769 495 L CB -1.723 40.384 42.059 0.081 0.000 0.890 495 L HN 0.456 nan 8.230 nan 0.000 0.435 496 L N -0.398 120.896 121.223 0.118 0.000 1.978 496 L HA -0.304 4.037 4.340 0.001 0.000 0.218 496 L C 2.366 179.294 176.870 0.096 0.000 1.075 496 L CA 1.736 56.653 54.840 0.128 0.000 0.767 496 L CB -0.794 41.249 42.059 -0.026 0.000 0.890 496 L HN 0.308 nan 8.230 nan 0.000 0.434 497 D N -0.089 120.323 120.400 0.021 0.000 2.190 497 D HA -0.219 4.421 4.640 0.001 0.000 0.200 497 D C 2.143 178.439 176.300 -0.007 0.000 0.992 497 D CA 1.236 55.237 54.000 0.002 0.000 0.854 497 D CB -0.245 40.545 40.800 -0.016 0.000 0.936 497 D HN 0.339 nan 8.370 nan 0.000 0.462 498 K N 0.512 120.884 120.400 -0.046 0.000 2.155 498 K HA -0.150 4.171 4.320 0.001 0.000 0.203 498 K C 1.675 178.208 176.600 -0.111 0.000 1.052 498 K CA 0.780 56.996 56.287 -0.118 0.000 0.948 498 K CB -0.274 32.093 32.500 -0.223 0.000 0.728 498 K HN 0.181 nan 8.250 nan 0.000 0.448 499 Y N 1.232 121.513 120.300 -0.031 0.000 2.420 499 Y HA 0.055 4.606 4.550 0.001 0.000 0.292 499 Y C 1.646 177.530 175.900 -0.026 0.000 1.119 499 Y CA 0.921 59.006 58.100 -0.025 0.000 1.229 499 Y CB -0.256 38.186 38.460 -0.031 0.000 1.026 499 Y HN 0.176 nan 8.280 nan 0.000 0.554 500 N N 0.286 119.063 118.700 0.128 0.000 2.571 500 N HA -0.059 4.682 4.740 0.001 0.000 0.189 500 N C -0.338 175.192 175.510 0.033 0.000 1.154 500 N CA 0.706 53.789 53.050 0.057 0.000 0.907 500 N CB -0.047 38.456 38.487 0.026 0.000 0.977 500 N HN 0.098 nan 8.380 nan 0.000 0.449 501 E N 0.000 120.217 120.200 0.029 0.000 2.725 501 E HA 0.000 4.351 4.350 0.001 0.000 0.291 501 E CA 0.000 56.407 56.400 0.012 0.000 0.976 501 E CB 0.000 29.710 29.700 0.017 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440