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 1yij_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 Q N 0.856 120.612 119.800 -0.074 0.000 2.375 2 Q HA 0.861 5.201 4.340 -0.000 0.000 0.271 2 Q C -1.337 174.603 176.000 -0.100 0.000 1.074 2 Q CA -0.723 55.030 55.803 -0.084 0.000 0.808 2 Q CB 2.043 30.745 28.738 -0.060 0.000 1.327 2 Q HN 0.681 nan 8.270 nan 0.000 0.441 3 A N 1.430 124.179 122.820 -0.118 0.000 2.318 3 A HA 0.691 5.011 4.320 -0.000 0.000 0.317 3 A C -0.569 176.973 177.584 -0.071 0.000 1.159 3 A CA -0.776 51.192 52.037 -0.115 0.000 0.799 3 A CB 0.986 19.868 19.000 -0.197 0.000 1.194 3 A HN 0.670 nan 8.150 nan 0.000 0.479 4 T N 3.705 118.244 114.554 -0.025 0.000 2.752 4 T HA 0.333 4.683 4.350 -0.000 0.000 0.295 4 T C 0.349 175.024 174.700 -0.040 0.000 0.923 4 T CA 0.464 62.524 62.100 -0.067 0.000 1.112 4 T CB -0.370 68.448 68.868 -0.084 0.000 0.884 4 T HN 0.424 nan 8.240 nan 0.000 0.525 5 I N 3.671 124.172 120.570 -0.114 0.000 2.474 5 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 5 I C -0.445 175.578 176.117 -0.157 0.000 1.048 5 I CA -0.532 60.748 61.300 -0.034 0.000 1.383 5 I CB 0.502 38.482 38.000 -0.033 0.000 1.412 5 I HN 0.539 nan 8.210 nan 0.000 0.531 6 Y N 3.825 124.119 120.300 -0.010 0.000 2.429 6 Y HA 0.260 4.810 4.550 -0.000 0.000 0.342 6 Y C 0.327 176.239 175.900 0.021 0.000 1.004 6 Y CA -1.123 56.978 58.100 0.003 0.000 1.075 6 Y CB 1.166 39.626 38.460 0.000 0.000 1.214 6 Y HN 0.543 nan 8.280 nan 0.000 0.455 7 D N 1.722 122.213 120.400 0.151 0.000 2.388 7 D HA 0.116 4.756 4.640 -0.000 0.000 0.254 7 D C 0.570 176.956 176.300 0.143 0.000 1.111 7 D CA -0.479 53.591 54.000 0.116 0.000 0.993 7 D CB 1.426 42.266 40.800 0.067 0.000 1.118 7 D HN 0.614 nan 8.370 nan 0.000 0.502 8 L N -0.004 121.296 121.223 0.128 0.000 2.814 8 L HA -0.117 4.223 4.340 -0.000 0.000 0.248 8 L C 0.801 177.735 176.870 0.107 0.000 1.169 8 L CA 0.792 55.712 54.840 0.134 0.000 0.872 8 L CB -0.523 41.606 42.059 0.116 0.000 1.029 8 L HN 0.348 nan 8.230 nan 0.000 0.452 9 D N -0.613 119.849 120.400 0.103 0.000 2.479 9 D HA 0.122 4.762 4.640 -0.000 0.000 0.221 9 D C 1.520 177.882 176.300 0.103 0.000 1.104 9 D CA 1.027 55.078 54.000 0.085 0.000 0.849 9 D CB 1.235 42.074 40.800 0.065 0.000 1.072 9 D HN 0.289 nan 8.370 nan 0.000 0.502 10 G N 1.535 110.427 108.800 0.153 0.000 2.138 10 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 10 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 10 G C -0.030 175.052 174.900 0.303 0.000 0.998 10 G CA -0.487 44.739 45.100 0.211 0.000 0.668 10 G HN 0.125 nan 8.290 nan 0.000 0.516 11 N N 1.159 119.978 118.700 0.198 0.000 2.417 11 N HA 0.555 5.295 4.740 -0.000 0.000 0.300 11 N C 0.624 176.086 175.510 -0.080 0.000 1.102 11 N CA 0.318 53.419 53.050 0.086 0.000 0.886 11 N CB 1.378 39.887 38.487 0.037 0.000 1.203 11 N HN 0.474 nan 8.380 nan 0.000 0.496 12 T N -1.895 112.512 114.554 -0.246 0.000 2.932 12 T HA 0.035 4.385 4.350 -0.000 0.000 0.312 12 T C 0.095 174.655 174.700 -0.234 0.000 1.071 12 T CA -0.101 61.727 62.100 -0.452 0.000 1.128 12 T CB 0.742 69.401 68.868 -0.349 0.000 0.984 12 T HN 0.452 nan 8.240 nan 0.000 0.549 13 D N 1.125 121.389 120.400 -0.226 0.000 3.220 13 D HA 0.364 5.004 4.640 -0.000 0.000 0.309 13 D C 0.675 176.914 176.300 -0.101 0.000 1.276 13 D CA 0.588 54.520 54.000 -0.115 0.000 0.736 13 D CB -0.017 40.745 40.800 -0.064 0.000 1.304 13 D HN 1.219 nan 8.370 nan 0.000 0.582 14 G N 1.545 110.277 108.800 -0.114 0.000 2.451 14 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.208 14 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.208 14 G C -1.015 173.822 174.900 -0.104 0.000 1.248 14 G CA -0.010 45.038 45.100 -0.088 0.000 0.989 14 G HN 0.560 nan 8.290 nan 0.000 0.559 15 E N -2.548 117.606 120.200 -0.077 0.000 2.857 15 E HA 0.471 4.821 4.350 -0.000 0.000 0.309 15 E C -1.047 175.515 176.600 -0.063 0.000 1.113 15 E CA -0.882 55.472 56.400 -0.077 0.000 0.906 15 E CB 0.637 30.287 29.700 -0.083 0.000 1.191 15 E HN 1.213 nan 8.360 nan 0.000 0.449 16 V N 0.682 120.556 119.914 -0.068 0.000 3.166 16 V HA 0.432 4.552 4.120 -0.000 0.000 0.317 16 V C -0.329 175.715 176.094 -0.083 0.000 1.136 16 V CA -0.994 61.267 62.300 -0.065 0.000 1.035 16 V CB 1.667 33.455 31.823 -0.058 0.000 1.110 16 V HN 0.731 nan 8.190 nan 0.000 0.450 17 D N 1.724 122.079 120.400 -0.074 0.000 2.351 17 D HA 0.290 4.930 4.640 -0.000 0.000 0.251 17 D C -0.278 175.946 176.300 -0.126 0.000 1.137 17 D CA -0.190 53.761 54.000 -0.082 0.000 0.879 17 D CB 1.477 42.245 40.800 -0.053 0.000 1.181 17 D HN 0.327 nan 8.370 nan 0.000 0.448 18 L N 5.419 126.541 121.223 -0.168 0.000 2.433 18 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 18 L C -2.083 174.693 176.870 -0.157 0.000 1.128 18 L CA -1.175 53.489 54.840 -0.294 0.000 0.875 18 L CB 0.073 41.930 42.059 -0.337 0.000 1.171 18 L HN 0.160 nan 8.230 nan 0.000 0.463 19 P HA -0.033 nan 4.420 nan 0.000 0.269 19 P C -0.124 177.270 177.300 0.157 0.000 1.211 19 P CA -0.053 63.088 63.100 0.069 0.000 0.781 19 P CB 0.649 32.433 31.700 0.140 0.000 0.877 20 D N 0.639 121.098 120.400 0.099 0.000 2.149 20 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 20 D C 1.842 178.197 176.300 0.092 0.000 0.990 20 D CA 1.528 55.576 54.000 0.080 0.000 0.839 20 D CB -0.632 40.192 40.800 0.040 0.000 0.948 20 D HN 0.271 nan 8.370 nan 0.000 0.460 21 V N -0.634 119.324 119.914 0.074 0.000 2.370 21 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 21 V C 2.037 178.071 176.094 -0.100 0.000 1.068 21 V CA 1.441 63.711 62.300 -0.050 0.000 1.061 21 V CB -1.452 30.272 31.823 -0.165 0.000 0.656 21 V HN -0.030 nan 8.190 nan 0.000 0.455 22 F N 1.073 120.987 119.950 -0.061 0.000 2.722 22 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 22 F C 2.122 177.896 175.800 -0.043 0.000 1.175 22 F CA 1.088 59.049 58.000 -0.066 0.000 1.462 22 F CB -0.631 38.304 39.000 -0.108 0.000 1.111 22 F HN 0.292 nan 8.300 nan 0.000 0.592 23 E N -1.111 119.150 120.200 0.101 0.000 2.538 23 E HA 0.078 4.428 4.350 -0.000 0.000 0.207 23 E C 0.242 176.855 176.600 0.021 0.000 1.002 23 E CA -0.053 56.381 56.400 0.057 0.000 0.952 23 E CB 0.379 30.108 29.700 0.048 0.000 1.031 23 E HN 0.052 nan 8.360 nan 0.000 0.476 24 T N 4.385 118.936 114.554 -0.004 0.000 2.853 24 T HA 0.081 4.431 4.350 -0.000 0.000 0.298 24 T C -2.256 172.437 174.700 -0.012 0.000 0.978 24 T CA -1.089 60.999 62.100 -0.019 0.000 1.152 24 T CB 0.600 69.439 68.868 -0.048 0.000 0.914 24 T HN 0.047 nan 8.240 nan 0.000 0.539 25 P HA 0.049 nan 4.420 nan 0.000 0.263 25 P C -0.123 177.174 177.300 -0.005 0.000 1.195 25 P CA -0.224 62.875 63.100 -0.001 0.000 0.762 25 P CB 0.313 32.013 31.700 -0.000 0.000 0.799 26 V N 5.266 125.180 119.914 -0.000 0.000 2.617 26 V HA -0.044 4.076 4.120 -0.000 0.000 0.304 26 V C 1.339 177.432 176.094 -0.001 0.000 1.040 26 V CA 0.808 63.107 62.300 -0.001 0.000 1.149 26 V CB -0.453 31.375 31.823 0.008 0.000 0.914 26 V HN 0.542 nan 8.190 nan 0.000 0.487 27 R N 3.066 123.563 120.500 -0.004 0.000 2.629 27 R HA 0.252 4.592 4.340 -0.000 0.000 0.277 27 R C 1.335 177.634 176.300 -0.002 0.000 1.637 27 R CA 0.458 56.556 56.100 -0.003 0.000 1.663 27 R CB 0.523 30.819 30.300 -0.007 0.000 1.228 27 R HN 0.871 nan 8.270 nan 0.000 0.632 28 S N 0.585 116.286 115.700 0.002 0.000 2.387 28 S HA -0.264 4.206 4.470 -0.000 0.000 0.230 28 S C 1.526 176.127 174.600 0.002 0.000 1.035 28 S CA 1.614 59.816 58.200 0.004 0.000 1.014 28 S CB -0.263 62.941 63.200 0.007 0.000 0.836 28 S HN 0.695 nan 8.310 nan 0.000 0.466 29 D N 2.268 122.669 120.400 0.001 0.000 2.117 29 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 29 D C 2.091 178.390 176.300 -0.001 0.000 0.987 29 D CA 1.162 55.163 54.000 0.001 0.000 0.829 29 D CB -0.623 40.177 40.800 0.000 0.000 0.961 29 D HN 0.504 nan 8.370 nan 0.000 0.460 30 L N 0.132 121.354 121.223 -0.002 0.000 2.056 30 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 30 L C 2.918 179.785 176.870 -0.004 0.000 1.078 30 L CA 0.600 55.438 54.840 -0.004 0.000 0.749 30 L CB -0.326 41.729 42.059 -0.006 0.000 0.901 30 L HN -0.020 nan 8.230 nan 0.000 0.433 31 I N 0.088 120.656 120.570 -0.004 0.000 2.179 31 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 31 I C 2.668 178.785 176.117 -0.001 0.000 1.088 31 I CA 1.552 62.850 61.300 -0.004 0.000 1.357 31 I CB -0.943 37.055 38.000 -0.003 0.000 1.051 31 I HN 0.276 nan 8.210 nan 0.000 0.409 32 G N 0.779 109.580 108.800 0.001 0.000 2.442 32 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 32 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 32 G C 1.712 176.613 174.900 0.002 0.000 1.141 32 G CA 1.016 46.117 45.100 0.002 0.000 0.763 32 G HN 0.336 nan 8.290 nan 0.000 0.554 33 K N 0.478 120.878 120.400 0.001 0.000 2.057 33 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 33 K C 2.803 179.404 176.600 0.001 0.000 1.050 33 K CA 1.223 57.510 56.287 0.001 0.000 0.935 33 K CB -0.303 32.197 32.500 -0.001 0.000 0.715 33 K HN 0.206 nan 8.250 nan 0.000 0.439 34 A N 0.501 123.321 122.820 -0.001 0.000 1.902 34 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 34 A C 2.201 179.785 177.584 0.001 0.000 1.181 34 A CA 1.565 53.601 52.037 -0.001 0.000 0.623 34 A CB -0.537 18.461 19.000 -0.004 0.000 0.818 34 A HN 0.175 nan 8.150 nan 0.000 0.443 35 V N -0.290 119.624 119.914 0.002 0.000 2.358 35 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 35 V C 2.582 178.678 176.094 0.005 0.000 1.047 35 V CA 2.029 64.331 62.300 0.003 0.000 1.035 35 V CB -0.778 31.047 31.823 0.004 0.000 0.658 35 V HN 0.506 nan 8.190 nan 0.000 0.452 36 R N -0.148 120.355 120.500 0.004 0.000 2.105 36 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 36 R C 2.382 178.686 176.300 0.007 0.000 1.135 36 R CA 1.539 57.642 56.100 0.006 0.000 0.967 36 R CB -0.448 29.855 30.300 0.005 0.000 0.861 36 R HN 0.555 nan 8.270 nan 0.000 0.442 37 A N 0.724 123.547 122.820 0.005 0.000 1.873 37 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 37 A C 2.320 179.908 177.584 0.007 0.000 1.186 37 A CA 1.497 53.537 52.037 0.006 0.000 0.616 37 A CB -0.651 18.351 19.000 0.004 0.000 0.823 37 A HN 0.404 nan 8.150 nan 0.000 0.442 38 A N -0.658 122.166 122.820 0.006 0.000 1.940 38 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 38 A C 2.125 179.714 177.584 0.009 0.000 1.176 38 A CA 1.822 53.864 52.037 0.007 0.000 0.631 38 A CB -0.587 18.417 19.000 0.005 0.000 0.814 38 A HN 0.668 nan 8.150 nan 0.000 0.446 39 Q N -1.014 118.792 119.800 0.009 0.000 2.123 39 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 39 Q C 2.388 178.397 176.000 0.014 0.000 0.966 39 Q CA 1.197 57.007 55.803 0.011 0.000 0.845 39 Q CB -0.298 28.446 28.738 0.009 0.000 0.907 39 Q HN 0.696 nan 8.270 nan 0.000 0.439 40 A N 1.262 124.090 122.820 0.015 0.000 1.929 40 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 40 A C 1.634 179.230 177.584 0.021 0.000 1.176 40 A CA 0.992 53.040 52.037 0.019 0.000 0.628 40 A CB -0.251 18.760 19.000 0.018 0.000 0.816 40 A HN 0.270 nan 8.150 nan 0.000 0.444 41 N N 0.208 118.917 118.700 0.016 0.000 2.520 41 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 41 N C 1.341 176.861 175.510 0.017 0.000 1.068 41 N CA 1.312 54.372 53.050 0.016 0.000 0.911 41 N CB -0.198 38.295 38.487 0.011 0.000 0.961 41 N HN 0.802 nan 8.380 nan 0.000 0.446 42 R N -0.630 119.881 120.500 0.018 0.000 2.432 42 R HA 0.283 4.623 4.340 -0.000 0.000 0.260 42 R C -0.075 176.239 176.300 0.023 0.000 0.935 42 R CA -0.399 55.712 56.100 0.018 0.000 1.080 42 R CB 0.231 30.539 30.300 0.014 0.000 1.155 42 R HN -0.269 nan 8.270 nan 0.000 0.531 43 K N 2.211 122.629 120.400 0.030 0.000 2.298 43 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 43 K C -0.416 176.218 176.600 0.057 0.000 1.032 43 K CA 0.067 56.379 56.287 0.041 0.000 0.958 43 K CB 1.000 33.532 32.500 0.052 0.000 0.978 43 K HN 0.198 nan 8.250 nan 0.000 0.472 44 Q N 1.618 121.458 119.800 0.067 0.000 2.235 44 Q HA 0.169 4.509 4.340 -0.000 0.000 0.250 44 Q C -0.671 175.425 176.000 0.160 0.000 0.909 44 Q CA -0.806 55.048 55.803 0.085 0.000 0.910 44 Q CB 1.131 29.907 28.738 0.062 0.000 1.223 44 Q HN 0.473 nan 8.270 nan 0.000 0.432 45 D N 1.719 122.192 120.400 0.121 0.000 2.443 45 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 45 D C -0.732 175.687 176.300 0.199 0.000 1.136 45 D CA 0.827 54.894 54.000 0.112 0.000 0.879 45 D CB 0.349 41.172 40.800 0.038 0.000 1.195 45 D HN 0.374 nan 8.370 nan 0.000 0.443 46 Y N -1.581 118.721 120.300 0.004 0.000 2.705 46 Y HA 0.695 5.245 4.550 -0.000 0.000 0.332 46 Y C -0.409 175.493 175.900 0.004 0.000 1.221 46 Y CA -1.123 56.980 58.100 0.005 0.000 1.059 46 Y CB 1.312 39.775 38.460 0.005 0.000 1.298 46 Y HN 0.546 nan 8.280 nan 0.000 0.459 47 G N 0.540 109.384 108.800 0.075 0.000 2.368 47 G HA2 0.463 4.423 3.960 -0.000 0.000 0.301 47 G HA3 0.463 4.423 3.960 -0.000 0.000 0.301 47 G C -1.352 173.577 174.900 0.049 0.000 1.640 47 G CA -0.563 44.514 45.100 -0.037 0.000 0.941 47 G HN 1.235 nan 8.290 nan 0.000 0.695 48 S N 0.661 116.384 115.700 0.039 0.000 2.589 48 S HA 0.436 4.906 4.470 -0.000 0.000 0.265 48 S C 0.245 174.857 174.600 0.019 0.000 1.342 48 S CA -0.342 57.882 58.200 0.040 0.000 1.005 48 S CB 1.398 64.618 63.200 0.033 0.000 0.909 48 S HN 0.753 nan 8.310 nan 0.000 0.555 49 D N 0.980 121.398 120.400 0.030 0.000 2.487 49 D HA -0.025 4.615 4.640 -0.000 0.000 0.243 49 D C 1.223 177.528 176.300 0.008 0.000 1.154 49 D CA 0.150 54.172 54.000 0.037 0.000 0.876 49 D CB 0.501 41.338 40.800 0.061 0.000 1.161 49 D HN 0.578 nan 8.370 nan 0.000 0.478 50 E N 3.204 123.390 120.200 -0.023 0.000 2.187 50 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 50 E C 0.979 177.423 176.600 -0.260 0.000 1.004 50 E CA 1.287 57.595 56.400 -0.153 0.000 0.813 50 E CB -0.121 29.453 29.700 -0.210 0.000 0.736 50 E HN 0.698 nan 8.360 nan 0.000 0.468 51 Y N -0.061 120.236 120.300 -0.005 0.000 2.458 51 Y HA 0.309 4.859 4.550 -0.000 0.000 0.256 51 Y C 0.837 176.733 175.900 -0.006 0.000 1.159 51 Y CA -0.350 57.746 58.100 -0.007 0.000 1.261 51 Y CB 0.586 39.042 38.460 -0.006 0.000 1.119 51 Y HN -0.134 nan 8.280 nan 0.000 0.524 52 A N 0.416 123.298 122.820 0.105 0.000 2.548 52 A HA 0.379 4.699 4.320 -0.000 0.000 0.247 52 A C 1.595 179.209 177.584 0.050 0.000 1.067 52 A CA 1.046 53.124 52.037 0.069 0.000 0.757 52 A CB -0.783 18.242 19.000 0.042 0.000 0.996 52 A HN 0.886 nan 8.150 nan 0.000 0.504 53 G N 1.243 110.073 108.800 0.049 0.000 2.225 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G C 0.652 175.578 174.900 0.042 0.000 0.988 53 G CA 0.566 45.686 45.100 0.033 0.000 0.625 53 G HN 0.850 nan 8.290 nan 0.000 0.527 54 L N -0.189 121.081 121.223 0.080 0.000 2.585 54 L HA 0.310 4.650 4.340 -0.000 0.000 0.226 54 L C 1.664 178.589 176.870 0.093 0.000 1.113 54 L CA -0.166 54.735 54.840 0.102 0.000 0.876 54 L CB 0.204 42.370 42.059 0.179 0.000 1.072 54 L HN 0.056 nan 8.230 nan 0.000 0.468 55 R N 0.692 121.233 120.500 0.067 0.000 3.688 55 R HA 0.163 4.503 4.340 -0.000 0.000 0.194 55 R C -0.231 176.072 176.300 0.005 0.000 1.677 55 R CA 0.201 56.312 56.100 0.017 0.000 1.351 55 R CB -0.140 30.161 30.300 0.003 0.000 1.338 55 R HN -0.068 nan 8.270 nan 0.000 0.731 56 T N -0.010 114.546 114.554 0.003 0.000 3.003 56 T HA 0.246 4.596 4.350 -0.000 0.000 0.354 56 T C -2.495 172.198 174.700 -0.013 0.000 1.651 56 T CA -1.125 60.972 62.100 -0.006 0.000 1.103 56 T CB 1.528 70.394 68.868 -0.002 0.000 1.450 56 T HN 0.213 nan 8.240 nan 0.000 0.484 57 P HA 0.418 nan 4.420 nan 0.000 0.263 57 P C 0.298 177.567 177.300 -0.052 0.000 1.448 57 P CA -0.170 62.909 63.100 -0.034 0.000 0.983 57 P CB -0.209 31.470 31.700 -0.035 0.000 1.481 58 A N 0.823 123.614 122.820 -0.048 0.000 2.603 58 A HA -0.005 4.315 4.320 -0.000 0.000 0.235 58 A C 0.311 177.835 177.584 -0.100 0.000 1.035 58 A CA 0.770 52.764 52.037 -0.071 0.000 0.755 58 A CB -0.130 18.845 19.000 -0.042 0.000 0.954 58 A HN 0.304 nan 8.150 nan 0.000 0.511 59 E N 0.419 120.515 120.200 -0.174 0.000 2.392 59 E HA 0.468 4.818 4.350 -0.000 0.000 0.269 59 E C -0.887 175.545 176.600 -0.279 0.000 0.924 59 E CA -0.720 55.556 56.400 -0.206 0.000 0.784 59 E CB 2.072 31.630 29.700 -0.238 0.000 1.292 59 E HN 0.607 nan 8.360 nan 0.000 0.447 60 S N 0.638 116.218 115.700 -0.200 0.000 2.525 60 S HA 0.232 4.702 4.470 -0.000 0.000 0.278 60 S C 0.196 174.674 174.600 -0.203 0.000 1.234 60 S CA -0.407 57.710 58.200 -0.139 0.000 1.058 60 S CB 0.194 63.365 63.200 -0.048 0.000 0.983 60 S HN 0.472 nan 8.310 nan 0.000 0.495 61 F N 3.879 123.798 119.950 -0.052 0.000 2.661 61 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 61 F C 1.926 177.648 175.800 -0.130 0.000 1.137 61 F CA 0.841 58.803 58.000 -0.063 0.000 1.454 61 F CB -0.484 38.497 39.000 -0.032 0.000 1.103 61 F HN 0.976 nan 8.300 nan 0.000 0.577 62 G N -0.052 108.692 108.800 -0.092 0.000 2.553 62 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 62 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 62 G C -0.053 174.646 174.900 -0.335 0.000 1.277 62 G CA -0.436 44.387 45.100 -0.462 0.000 0.910 62 G HN 0.219 nan 8.290 nan 0.000 0.576 63 S N 0.157 115.730 115.700 -0.211 0.000 2.624 63 S HA 0.579 5.049 4.470 -0.000 0.000 0.263 63 S C 1.467 176.101 174.600 0.056 0.000 1.287 63 S CA 1.368 59.625 58.200 0.094 0.000 0.990 63 S CB 1.081 64.363 63.200 0.137 0.000 0.950 63 S HN 2.630 nan 8.310 nan 0.000 0.561 64 G N 1.144 109.984 108.800 0.066 0.000 2.307 64 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 64 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 64 G C 0.503 175.405 174.900 0.002 0.000 1.005 64 G CA 0.033 45.149 45.100 0.028 0.000 0.634 64 G HN 0.715 nan 8.290 nan 0.000 0.496 65 R N 0.749 121.246 120.500 -0.006 0.000 2.546 65 R HA 0.531 4.871 4.340 -0.000 0.000 0.320 65 R C 1.445 177.729 176.300 -0.026 0.000 1.021 65 R CA 0.618 56.689 56.100 -0.049 0.000 1.088 65 R CB 0.294 30.510 30.300 -0.140 0.000 1.278 65 R HN 1.502 nan 8.270 nan 0.000 0.557 66 G N 1.165 109.971 108.800 0.010 0.000 2.198 66 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 66 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 66 G C -0.355 174.557 174.900 0.021 0.000 1.025 66 G CA 0.367 45.475 45.100 0.013 0.000 0.769 66 G HN 0.506 nan 8.290 nan 0.000 0.507 67 Q N -0.815 119.014 119.800 0.048 0.000 2.399 67 Q HA 0.745 5.085 4.340 -0.000 0.000 0.276 67 Q C 0.395 176.466 176.000 0.117 0.000 1.098 67 Q CA -0.371 55.472 55.803 0.065 0.000 0.827 67 Q CB 1.926 30.701 28.738 0.062 0.000 1.386 67 Q HN 0.752 nan 8.270 nan 0.000 0.443 68 A N 0.656 123.530 122.820 0.090 0.000 2.425 68 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 68 A C -0.698 177.009 177.584 0.204 0.000 1.077 68 A CA -0.062 52.020 52.037 0.076 0.000 0.781 68 A CB -0.075 18.945 19.000 0.034 0.000 1.020 68 A HN 0.801 nan 8.150 nan 0.000 0.494 69 H N 0.896 119.993 119.070 0.046 0.000 3.460 69 H HA 0.298 4.854 4.556 -0.000 0.000 0.238 69 H C -0.717 174.634 175.328 0.039 0.000 1.752 69 H CA -0.464 55.614 56.048 0.050 0.000 1.503 69 H CB -0.323 29.459 29.762 0.035 0.000 1.830 69 H HN 0.271 nan 8.280 nan 0.000 0.614 70 V N 3.858 123.869 119.914 0.162 0.000 2.495 70 V HA 0.195 4.315 4.120 -0.000 0.000 0.298 70 V C -2.056 174.077 176.094 0.066 0.000 1.031 70 V CA -2.374 59.983 62.300 0.095 0.000 0.871 70 V CB 1.934 33.805 31.823 0.080 0.000 0.988 70 V HN 0.451 nan 8.190 nan 0.000 0.432 71 P HA 0.235 nan 4.420 nan 0.000 0.264 71 P C -0.749 176.546 177.300 -0.008 0.000 1.193 71 P CA 0.145 63.233 63.100 -0.021 0.000 0.763 71 P CB 0.376 32.063 31.700 -0.023 0.000 0.810 72 K N 2.294 122.666 120.400 -0.047 0.000 2.469 72 K HA 0.679 4.999 4.320 -0.000 0.000 0.254 72 K C -1.399 175.180 176.600 -0.036 0.000 0.939 72 K CA -0.932 55.360 56.287 0.009 0.000 0.812 72 K CB 2.134 34.719 32.500 0.142 0.000 1.301 72 K HN 0.197 nan 8.250 nan 0.000 0.433 73 L N 2.061 123.290 121.223 0.011 0.000 2.436 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 73 L C -1.098 175.796 176.870 0.041 0.000 0.974 73 L CA 0.098 54.941 54.840 0.004 0.000 0.826 73 L CB 1.702 43.755 42.059 -0.010 0.000 1.291 73 L HN 0.657 nan 8.230 nan 0.000 0.406 74 D N 4.181 124.614 120.400 0.055 0.000 2.701 74 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 74 D C 1.121 177.465 176.300 0.074 0.000 1.155 74 D CA 1.592 55.629 54.000 0.061 0.000 0.649 74 D CB -1.054 39.767 40.800 0.036 0.000 1.050 74 D HN 1.193 nan 8.370 nan 0.000 0.425 75 G N -0.580 108.291 108.800 0.119 0.000 2.189 75 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 75 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 75 G C 0.306 175.259 174.900 0.087 0.000 0.975 75 G CA 0.609 45.777 45.100 0.113 0.000 0.644 75 G HN 0.548 nan 8.290 nan 0.000 0.537 76 R N 0.216 120.759 120.500 0.072 0.000 2.514 76 R HA 0.699 5.039 4.340 -0.000 0.000 0.301 76 R C 0.469 176.800 176.300 0.052 0.000 0.962 76 R CA -0.140 55.992 56.100 0.053 0.000 0.882 76 R CB 1.666 31.987 30.300 0.036 0.000 1.143 76 R HN 0.445 nan 8.270 nan 0.000 0.452 77 A N 3.037 125.886 122.820 0.048 0.000 2.425 77 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 77 A C 0.060 177.660 177.584 0.026 0.000 1.077 77 A CA 0.227 52.289 52.037 0.042 0.000 0.781 77 A CB 0.458 19.483 19.000 0.041 0.000 1.020 77 A HN 0.792 nan 8.150 nan 0.000 0.494 78 R N -0.901 119.609 120.500 0.017 0.000 2.762 78 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 78 R C 0.792 177.095 176.300 0.006 0.000 1.038 78 R CA -0.271 55.836 56.100 0.011 0.000 0.906 78 R CB 1.055 31.360 30.300 0.008 0.000 1.259 78 R HN 0.972 nan 8.270 nan 0.000 0.457 79 R N -0.547 119.957 120.500 0.006 0.000 1.247 79 R HA -0.229 4.111 4.340 -0.000 0.000 0.031 79 R C 0.051 176.349 176.300 -0.004 0.000 0.958 79 R CA 2.033 58.135 56.100 0.003 0.000 1.979 79 R CB -1.913 28.387 30.300 0.001 0.000 0.185 79 R HN 0.426 nan 8.270 nan 0.000 0.728 80 V N -0.347 119.565 119.914 -0.004 0.000 2.901 80 V HA 0.080 4.200 4.120 -0.000 0.000 0.307 80 V C -1.534 174.552 176.094 -0.013 0.000 1.084 80 V CA -0.073 62.222 62.300 -0.009 0.000 1.184 80 V CB 0.614 32.437 31.823 -0.001 0.000 0.941 80 V HN 0.299 nan 8.190 nan 0.000 0.493 81 P HA -0.153 nan 4.420 nan 0.000 0.218 81 P C 1.539 178.832 177.300 -0.012 0.000 1.148 81 P CA 1.549 64.633 63.100 -0.028 0.000 0.822 81 P CB -0.035 31.634 31.700 -0.050 0.000 0.784 82 Q N -0.757 119.040 119.800 -0.006 0.000 2.444 82 Q HA 0.116 4.456 4.340 -0.000 0.000 0.206 82 Q C 0.339 176.342 176.000 0.006 0.000 0.948 82 Q CA 0.290 56.093 55.803 0.001 0.000 0.946 82 Q CB -0.253 28.487 28.738 0.004 0.000 1.027 82 Q HN 0.036 nan 8.270 nan 0.000 0.513 83 A N 1.053 123.876 122.820 0.006 0.000 2.301 83 A HA 0.514 4.834 4.320 -0.000 0.000 0.312 83 A C -0.165 177.425 177.584 0.009 0.000 1.182 83 A CA -0.648 51.395 52.037 0.011 0.000 0.826 83 A CB 1.244 20.252 19.000 0.013 0.000 1.134 83 A HN 0.118 nan 8.150 nan 0.000 0.501 84 V N 4.189 124.110 119.914 0.012 0.000 2.617 84 V HA 0.087 4.207 4.120 -0.000 0.000 0.304 84 V C 0.642 176.743 176.094 0.012 0.000 1.040 84 V CA 0.659 62.966 62.300 0.011 0.000 1.149 84 V CB 0.218 32.048 31.823 0.012 0.000 0.914 84 V HN 1.048 nan 8.190 nan 0.000 0.487 85 K N 1.186 121.592 120.400 0.011 0.000 3.548 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.296 85 K C 0.649 177.255 176.600 0.011 0.000 1.324 85 K CA 1.174 57.468 56.287 0.012 0.000 0.976 85 K CB -1.947 30.560 32.500 0.013 0.000 1.294 85 K HN 1.018 nan 8.250 nan 0.000 0.464 86 G N 1.411 110.215 108.800 0.008 0.000 2.599 86 G HA2 0.359 4.319 3.960 -0.000 0.000 0.264 86 G HA3 0.359 4.319 3.960 -0.000 0.000 0.264 86 G C 0.293 175.192 174.900 -0.001 0.000 1.200 86 G CA -0.139 44.963 45.100 0.003 0.000 0.896 86 G HN 0.353 nan 8.290 nan 0.000 0.536 87 R N -1.128 119.366 120.500 -0.009 0.000 2.738 87 R HA 0.346 4.686 4.340 -0.000 0.000 0.268 87 R C 0.011 176.293 176.300 -0.030 0.000 1.062 87 R CA -0.168 55.921 56.100 -0.018 0.000 1.158 87 R CB 0.379 30.660 30.300 -0.032 0.000 1.046 87 R HN 0.287 nan 8.270 nan 0.000 0.493 88 S N 0.613 116.294 115.700 -0.032 0.000 2.430 88 S HA 0.309 4.779 4.470 -0.000 0.000 0.289 88 S C 1.196 175.748 174.600 -0.080 0.000 1.143 88 S CA -0.051 58.129 58.200 -0.034 0.000 1.067 88 S CB 1.052 64.246 63.200 -0.010 0.000 0.964 88 S HN 0.709 nan 8.310 nan 0.000 0.485 89 A N 4.758 127.507 122.820 -0.120 0.000 1.873 89 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 89 A C 0.877 178.178 177.584 -0.471 0.000 1.193 89 A CA 1.435 53.298 52.037 -0.290 0.000 0.629 89 A CB -0.439 18.386 19.000 -0.292 0.000 0.826 89 A HN 0.914 nan 8.150 nan 0.000 0.447 90 H N -0.711 118.349 119.070 -0.015 0.000 2.380 90 H HA 0.326 4.882 4.556 -0.000 0.000 0.231 90 H C -2.572 172.744 175.328 -0.021 0.000 1.415 90 H CA -1.693 54.342 56.048 -0.021 0.000 1.433 90 H CB 0.174 29.926 29.762 -0.017 0.000 1.544 90 H HN 0.484 nan 8.280 nan 0.000 0.503 91 P HA 0.307 nan 4.420 nan 0.000 0.278 91 P C -2.772 174.523 177.300 -0.009 0.000 1.266 91 P CA -1.697 61.417 63.100 0.024 0.000 0.807 91 P CB 0.824 32.525 31.700 0.002 0.000 1.094 92 P HA 0.195 nan 4.420 nan 0.000 0.267 92 P C -0.621 176.557 177.300 -0.204 0.000 1.200 92 P CA 0.370 63.365 63.100 -0.174 0.000 0.772 92 P CB 0.291 31.881 31.700 -0.183 0.000 0.855 93 K N 1.191 121.435 120.400 -0.260 0.000 2.427 93 K HA 0.294 4.614 4.320 -0.000 0.000 0.252 93 K C 0.912 177.392 176.600 -0.200 0.000 0.931 93 K CA -0.614 55.565 56.287 -0.180 0.000 0.793 93 K CB 1.441 33.875 32.500 -0.110 0.000 1.211 93 K HN 0.173 nan 8.250 nan 0.000 0.426 94 T N 1.785 116.258 114.554 -0.134 0.000 2.699 94 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 94 T C 1.029 175.685 174.700 -0.074 0.000 1.036 94 T CA 1.851 63.897 62.100 -0.091 0.000 1.147 94 T CB -0.074 68.768 68.868 -0.043 0.000 0.862 94 T HN 0.577 nan 8.240 nan 0.000 0.446 95 E N 1.137 121.297 120.200 -0.065 0.000 2.267 95 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 95 E C 1.021 177.590 176.600 -0.052 0.000 0.998 95 E CA 0.587 56.958 56.400 -0.049 0.000 0.830 95 E CB -0.158 29.515 29.700 -0.044 0.000 0.751 95 E HN 0.448 nan 8.360 nan 0.000 0.491 96 K N 1.927 122.282 120.400 -0.075 0.000 2.451 96 K HA -0.067 4.253 4.320 -0.000 0.000 0.280 96 K C -0.445 176.126 176.600 -0.048 0.000 1.020 96 K CA -0.109 56.137 56.287 -0.068 0.000 1.008 96 K CB 0.443 32.882 32.500 -0.101 0.000 0.917 96 K HN -0.149 nan 8.250 nan 0.000 0.478 97 D N 4.134 124.515 120.400 -0.031 0.000 2.352 97 D HA 0.078 4.718 4.640 -0.000 0.000 0.245 97 D C -0.026 176.268 176.300 -0.010 0.000 1.224 97 D CA -0.048 53.941 54.000 -0.017 0.000 0.879 97 D CB 0.608 41.400 40.800 -0.013 0.000 1.057 97 D HN 0.488 nan 8.370 nan 0.000 0.491 98 R N 1.424 121.924 120.500 -0.000 0.000 2.356 98 R HA 0.111 4.451 4.340 -0.000 0.000 0.234 98 R C 0.784 177.095 176.300 0.019 0.000 0.929 98 R CA -0.269 55.841 56.100 0.016 0.000 1.084 98 R CB 0.293 30.617 30.300 0.039 0.000 1.105 98 R HN 0.346 nan 8.270 nan 0.000 0.515 99 S N -0.225 115.482 115.700 0.011 0.000 2.672 99 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 99 S C -0.136 174.469 174.600 0.007 0.000 1.207 99 S CA -0.772 57.435 58.200 0.011 0.000 1.002 99 S CB 1.243 64.448 63.200 0.008 0.000 0.998 99 S HN 0.076 nan 8.310 nan 0.000 0.542 100 L N 1.389 122.616 121.223 0.007 0.000 2.385 100 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 100 L C -0.947 175.925 176.870 0.003 0.000 0.990 100 L CA -0.832 54.011 54.840 0.005 0.000 0.821 100 L CB 2.021 44.084 42.059 0.006 0.000 1.279 100 L HN 0.656 nan 8.230 nan 0.000 0.412 101 D N 2.018 122.419 120.400 0.002 0.000 2.294 101 D HA 0.699 5.339 4.640 -0.000 0.000 0.250 101 D C -1.087 175.213 176.300 0.001 0.000 1.058 101 D CA -0.021 53.980 54.000 0.001 0.000 0.950 101 D CB 1.785 42.586 40.800 0.000 0.000 1.158 101 D HN 0.080 nan 8.370 nan 0.000 0.453 102 L N 1.904 123.127 121.223 0.000 0.000 2.588 102 L HA 0.341 4.681 4.340 -0.000 0.000 0.263 102 L C -1.553 175.317 176.870 -0.001 0.000 0.935 102 L CA -0.676 54.163 54.840 -0.000 0.000 0.891 102 L CB 1.695 43.754 42.059 -0.000 0.000 1.318 102 L HN 0.237 nan 8.230 nan 0.000 0.409 103 N N 2.984 121.683 118.700 -0.001 0.000 2.458 103 N HA 0.060 4.800 4.740 -0.000 0.000 0.258 103 N C 0.541 176.050 175.510 -0.002 0.000 1.219 103 N CA -0.053 52.996 53.050 -0.002 0.000 0.902 103 N CB 0.753 39.239 38.487 -0.002 0.000 1.076 103 N HN 0.572 nan 8.380 nan 0.000 0.455 104 D N 2.043 122.442 120.400 -0.002 0.000 2.149 104 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 104 D C 1.213 177.511 176.300 -0.003 0.000 0.990 104 D CA 1.412 55.411 54.000 -0.002 0.000 0.839 104 D CB 0.252 41.051 40.800 -0.001 0.000 0.948 104 D HN 0.514 nan 8.370 nan 0.000 0.460 105 K N 0.554 120.952 120.400 -0.003 0.000 2.057 105 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 105 K C 2.125 178.722 176.600 -0.006 0.000 1.049 105 K CA 0.786 57.070 56.287 -0.005 0.000 0.931 105 K CB -0.014 32.483 32.500 -0.004 0.000 0.714 105 K HN 0.130 nan 8.250 nan 0.000 0.440 106 E N 0.565 120.761 120.200 -0.005 0.000 2.106 106 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 106 E C 2.156 178.752 176.600 -0.007 0.000 0.984 106 E CA 0.805 57.201 56.400 -0.006 0.000 0.806 106 E CB 0.180 29.877 29.700 -0.004 0.000 0.750 106 E HN 0.136 nan 8.360 nan 0.000 0.458 107 R N 0.294 120.790 120.500 -0.006 0.000 2.073 107 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 107 R C 2.223 178.517 176.300 -0.010 0.000 1.120 107 R CA 1.465 57.561 56.100 -0.007 0.000 0.967 107 R CB 0.031 30.328 30.300 -0.004 0.000 0.862 107 R HN 0.210 nan 8.270 nan 0.000 0.436 108 Q N 0.292 120.086 119.800 -0.010 0.000 2.124 108 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 108 Q C 2.079 178.067 176.000 -0.020 0.000 0.977 108 Q CA 1.269 57.064 55.803 -0.014 0.000 0.850 108 Q CB -0.131 28.601 28.738 -0.010 0.000 0.901 108 Q HN 0.221 nan 8.270 nan 0.000 0.429 109 L N 0.551 121.763 121.223 -0.017 0.000 2.083 109 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 109 L C 2.053 178.907 176.870 -0.025 0.000 1.083 109 L CA 2.078 56.906 54.840 -0.021 0.000 0.752 109 L CB -0.777 41.273 42.059 -0.015 0.000 0.899 109 L HN 0.101 nan 8.230 nan 0.000 0.433 110 A N -1.260 121.548 122.820 -0.021 0.000 1.968 110 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 110 A C 2.217 179.783 177.584 -0.029 0.000 1.169 110 A CA 1.530 53.554 52.037 -0.021 0.000 0.638 110 A CB -0.879 18.113 19.000 -0.014 0.000 0.812 110 A HN 0.310 nan 8.150 nan 0.000 0.446 111 V N 0.069 119.964 119.914 -0.031 0.000 2.261 111 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 111 V C 2.611 178.665 176.094 -0.067 0.000 1.047 111 V CA 2.298 64.575 62.300 -0.038 0.000 1.015 111 V CB -0.830 30.975 31.823 -0.030 0.000 0.642 111 V HN 0.537 nan 8.190 nan 0.000 0.446 112 R N -0.070 120.386 120.500 -0.073 0.000 2.091 112 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 112 R C 2.671 178.898 176.300 -0.122 0.000 1.136 112 R CA 1.683 57.717 56.100 -0.111 0.000 0.959 112 R CB -0.610 29.641 30.300 -0.081 0.000 0.856 112 R HN 0.449 nan 8.270 nan 0.000 0.437 113 S N 0.092 115.747 115.700 -0.076 0.000 2.383 113 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 113 S C 1.984 176.547 174.600 -0.062 0.000 1.026 113 S CA 1.109 59.273 58.200 -0.060 0.000 0.981 113 S CB -0.099 63.081 63.200 -0.034 0.000 0.818 113 S HN 0.460 nan 8.310 nan 0.000 0.472 114 A N 1.032 123.818 122.820 -0.057 0.000 1.969 114 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 114 A C 2.024 179.570 177.584 -0.062 0.000 1.169 114 A CA 1.029 53.042 52.037 -0.041 0.000 0.635 114 A CB -0.618 18.366 19.000 -0.027 0.000 0.810 114 A HN 0.497 nan 8.150 nan 0.000 0.445 115 L N -0.215 120.927 121.223 -0.135 0.000 1.994 115 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 115 L C 2.881 179.555 176.870 -0.327 0.000 1.071 115 L CA 2.048 56.728 54.840 -0.267 0.000 0.745 115 L CB -1.253 40.529 42.059 -0.462 0.000 0.892 115 L HN 0.386 nan 8.230 nan 0.000 0.431 116 A N -0.815 121.842 122.820 -0.271 0.000 1.908 116 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 116 A C 2.368 179.959 177.584 0.012 0.000 1.181 116 A CA 1.795 53.766 52.037 -0.111 0.000 0.627 116 A CB -0.996 17.962 19.000 -0.071 0.000 0.818 116 A HN 0.469 nan 8.150 nan 0.000 0.445 117 A N -1.248 121.569 122.820 -0.004 0.000 2.125 117 A HA -0.039 4.280 4.320 -0.000 0.000 0.219 117 A C 2.127 179.741 177.584 0.050 0.000 1.156 117 A CA 2.021 54.073 52.037 0.026 0.000 0.671 117 A CB -1.018 17.992 19.000 0.017 0.000 0.794 117 A HN 0.432 nan 8.150 nan 0.000 0.459 118 T N -0.056 114.542 114.554 0.073 0.000 2.904 118 T HA 0.101 4.451 4.350 -0.000 0.000 0.267 118 T C 1.564 176.334 174.700 0.117 0.000 1.059 118 T CA 1.169 63.336 62.100 0.112 0.000 1.137 118 T CB -0.184 68.825 68.868 0.235 0.000 0.879 118 T HN 0.528 nan 8.240 nan 0.000 0.467 119 A N 1.412 124.338 122.820 0.177 0.000 2.648 119 A HA 0.220 4.540 4.320 -0.000 0.000 0.269 119 A C 0.302 177.923 177.584 0.063 0.000 1.392 119 A CA -0.201 51.900 52.037 0.108 0.000 1.019 119 A CB -0.126 18.966 19.000 0.153 0.000 1.009 119 A HN 0.241 nan 8.150 nan 0.000 0.565 120 D N 0.093 120.527 120.400 0.057 0.000 2.375 120 D HA 0.467 5.107 4.640 -0.000 0.000 0.259 120 D C 1.100 177.447 176.300 0.080 0.000 1.235 120 D CA 0.357 54.393 54.000 0.059 0.000 0.924 120 D CB 1.128 41.962 40.800 0.058 0.000 1.143 120 D HN 0.108 nan 8.370 nan 0.000 0.529 121 A N 3.520 126.400 122.820 0.100 0.000 1.971 121 A HA -0.255 4.065 4.320 -0.000 0.000 0.222 121 A C 1.657 179.365 177.584 0.207 0.000 1.182 121 A CA 1.674 53.829 52.037 0.196 0.000 0.649 121 A CB -0.095 19.021 19.000 0.193 0.000 0.818 121 A HN 0.554 nan 8.150 nan 0.000 0.458 122 D N -0.323 120.149 120.400 0.120 0.000 2.097 122 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 122 D C 2.048 178.410 176.300 0.102 0.000 0.984 122 D CA 1.006 55.062 54.000 0.094 0.000 0.826 122 D CB -0.368 40.466 40.800 0.058 0.000 0.973 122 D HN 0.458 nan 8.370 nan 0.000 0.460 123 L N 0.794 122.072 121.223 0.092 0.000 1.989 123 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 123 L C 2.636 179.580 176.870 0.124 0.000 1.071 123 L CA 0.882 55.773 54.840 0.086 0.000 0.749 123 L CB -0.365 41.734 42.059 0.067 0.000 0.890 123 L HN -0.062 nan 8.230 nan 0.000 0.431 124 V N -0.053 119.948 119.914 0.145 0.000 2.380 124 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 124 V C 2.648 178.950 176.094 0.346 0.000 1.063 124 V CA 1.899 64.314 62.300 0.193 0.000 1.055 124 V CB -0.929 30.924 31.823 0.050 0.000 0.657 124 V HN 0.534 nan 8.190 nan 0.000 0.455 125 A N -0.618 122.406 122.820 0.340 0.000 1.968 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 125 A C 2.020 179.689 177.584 0.142 0.000 1.169 125 A CA 1.613 53.804 52.037 0.258 0.000 0.638 125 A CB -0.443 18.609 19.000 0.087 0.000 0.812 125 A HN 0.534 nan 8.150 nan 0.000 0.446 126 D N -0.501 119.967 120.400 0.113 0.000 2.117 126 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 126 D C 2.022 178.359 176.300 0.062 0.000 0.982 126 D CA 1.038 55.079 54.000 0.067 0.000 0.828 126 D CB -0.328 40.505 40.800 0.055 0.000 0.967 126 D HN 0.455 nan 8.370 nan 0.000 0.464 127 R N -0.126 120.431 120.500 0.094 0.000 2.211 127 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 127 R C 1.263 177.553 176.300 -0.016 0.000 1.144 127 R CA 1.572 57.710 56.100 0.063 0.000 0.992 127 R CB 0.062 30.445 30.300 0.139 0.000 0.869 127 R HN 0.332 nan 8.270 nan 0.000 0.462 128 G N -1.533 107.275 108.800 0.014 0.000 2.336 128 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.194 128 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.194 128 G C -0.497 174.381 174.900 -0.036 0.000 0.999 128 G CA -0.020 45.049 45.100 -0.051 0.000 0.669 128 G HN 0.494 nan 8.290 nan 0.000 0.482 129 H N 1.744 120.883 119.070 0.115 0.000 3.001 129 H HA 0.423 4.979 4.556 -0.000 0.000 0.334 129 H C 0.046 175.531 175.328 0.262 0.000 1.034 129 H CA 0.678 56.828 56.048 0.169 0.000 1.420 129 H CB 0.656 30.510 29.762 0.153 0.000 1.405 129 H HN 0.068 nan 8.280 nan 0.000 0.593 130 E N 3.797 124.188 120.200 0.318 0.000 2.109 130 E HA 0.265 4.615 4.350 -0.000 0.000 0.278 130 E C -0.882 175.903 176.600 0.307 0.000 0.954 130 E CA -0.427 56.088 56.400 0.191 0.000 0.779 130 E CB 0.751 30.501 29.700 0.083 0.000 1.093 130 E HN 0.517 nan 8.360 nan 0.000 0.401 131 F N -0.446 119.518 119.950 0.024 0.000 2.725 131 F HA 0.385 4.912 4.527 -0.000 0.000 0.309 131 F C -1.151 174.652 175.800 0.004 0.000 1.132 131 F CA -1.078 56.927 58.000 0.008 0.000 0.957 131 F CB 1.328 40.322 39.000 -0.010 0.000 1.286 131 F HN -0.052 nan 8.300 nan 0.000 0.440 132 D N 3.445 123.870 120.400 0.041 0.000 2.472 132 D HA 0.454 5.094 4.640 -0.000 0.000 0.234 132 D C -0.667 175.690 176.300 0.095 0.000 1.088 132 D CA -0.087 53.892 54.000 -0.035 0.000 0.882 132 D CB 1.726 42.522 40.800 -0.007 0.000 1.037 132 D HN 0.742 nan 8.370 nan 0.000 0.520 133 R N 1.383 121.961 120.500 0.129 0.000 2.774 133 R HA 0.118 4.458 4.340 -0.000 0.000 0.279 133 R C -1.006 175.416 176.300 0.203 0.000 1.022 133 R CA -0.415 55.806 56.100 0.201 0.000 0.855 133 R CB 1.432 31.903 30.300 0.285 0.000 1.279 133 R HN 0.045 nan 8.270 nan 0.000 0.485 134 D N 0.211 120.696 120.400 0.142 0.000 2.766 134 D HA 0.057 4.697 4.640 -0.000 0.000 0.284 134 D C -0.519 175.841 176.300 0.100 0.000 1.050 134 D CA 0.393 54.463 54.000 0.116 0.000 0.945 134 D CB 0.514 41.356 40.800 0.070 0.000 1.272 134 D HN 0.420 nan 8.370 nan 0.000 0.482 135 E N 1.113 121.357 120.200 0.073 0.000 2.373 135 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 135 E C -0.618 175.980 176.600 -0.003 0.000 1.032 135 E CA 0.004 56.426 56.400 0.037 0.000 0.889 135 E CB 2.305 32.040 29.700 0.059 0.000 0.984 135 E HN -0.204 nan 8.360 nan 0.000 0.425 136 V N 4.090 123.982 119.914 -0.036 0.000 3.036 136 V HA 0.254 4.374 4.120 -0.000 0.000 0.288 136 V C -2.412 173.633 176.094 -0.081 0.000 1.407 136 V CA -1.708 60.539 62.300 -0.089 0.000 0.983 136 V CB 2.509 34.259 31.823 -0.122 0.000 1.128 136 V HN 0.624 nan 8.190 nan 0.000 0.439 137 P HA 0.141 nan 4.420 nan 0.000 0.271 137 P C -0.534 176.715 177.300 -0.086 0.000 1.233 137 P CA 0.127 63.196 63.100 -0.051 0.000 0.789 137 P CB 0.806 32.568 31.700 0.103 0.000 0.951 138 V N 2.373 122.225 119.914 -0.103 0.000 2.389 138 V HA 0.077 4.197 4.120 -0.000 0.000 0.264 138 V C 0.729 176.791 176.094 -0.055 0.000 1.049 138 V CA -0.285 61.932 62.300 -0.139 0.000 0.932 138 V CB 0.791 32.471 31.823 -0.239 0.000 1.011 138 V HN 0.240 nan 8.190 nan 0.000 0.475 139 V N 6.302 126.221 119.914 0.008 0.000 2.539 139 V HA 0.577 4.697 4.120 -0.000 0.000 0.292 139 V C 0.103 176.256 176.094 0.099 0.000 1.045 139 V CA -0.275 62.056 62.300 0.052 0.000 0.945 139 V CB 1.818 33.652 31.823 0.018 0.000 0.993 139 V HN 0.615 nan 8.190 nan 0.000 0.464 140 V N 2.430 122.377 119.914 0.054 0.000 3.078 140 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 140 V C 0.078 176.225 176.094 0.087 0.000 1.138 140 V CA -0.749 61.591 62.300 0.068 0.000 1.007 140 V CB 2.637 34.427 31.823 -0.055 0.000 1.045 140 V HN 0.982 nan 8.190 nan 0.000 0.432 141 S N 0.273 116.040 115.700 0.112 0.000 2.572 141 S HA 0.076 4.546 4.470 -0.000 0.000 0.279 141 S C 0.560 175.247 174.600 0.144 0.000 1.341 141 S CA -0.249 58.015 58.200 0.107 0.000 1.043 141 S CB 0.512 63.770 63.200 0.097 0.000 0.887 141 S HN 0.719 nan 8.310 nan 0.000 0.516 142 D N 0.999 121.470 120.400 0.119 0.000 2.354 142 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 142 D C 0.750 177.133 176.300 0.139 0.000 0.970 142 D CA 0.810 54.889 54.000 0.132 0.000 0.905 142 D CB -0.283 40.572 40.800 0.092 0.000 0.903 142 D HN 0.614 nan 8.370 nan 0.000 0.508 143 D N -0.272 120.206 120.400 0.129 0.000 2.350 143 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 143 D C 1.656 178.029 176.300 0.121 0.000 0.968 143 D CA 0.037 54.097 54.000 0.100 0.000 0.894 143 D CB -0.247 40.600 40.800 0.079 0.000 0.909 143 D HN 0.247 nan 8.370 nan 0.000 0.520 144 F N 2.125 122.097 119.950 0.037 0.000 2.171 144 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 144 F C 1.920 177.727 175.800 0.013 0.000 1.090 144 F CA 1.227 59.247 58.000 0.033 0.000 1.293 144 F CB 0.014 39.051 39.000 0.061 0.000 1.013 144 F HN -0.144 nan 8.300 nan 0.000 0.486 145 E N -0.267 119.971 120.200 0.064 0.000 2.510 145 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 145 E C 0.762 177.296 176.600 -0.109 0.000 1.072 145 E CA 0.816 57.193 56.400 -0.038 0.000 0.883 145 E CB -0.206 29.529 29.700 0.060 0.000 0.818 145 E HN 0.561 nan 8.360 nan 0.000 0.548 146 D N -0.316 120.015 120.400 -0.115 0.000 2.433 146 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 146 D C 0.616 176.831 176.300 -0.140 0.000 1.114 146 D CA -0.025 53.916 54.000 -0.099 0.000 0.837 146 D CB 0.704 41.477 40.800 -0.045 0.000 0.984 146 D HN 0.107 nan 8.370 nan 0.000 0.505 147 L N 0.609 121.691 121.223 -0.235 0.000 2.482 147 L HA 0.031 4.371 4.340 -0.000 0.000 0.273 147 L C 1.466 178.209 176.870 -0.212 0.000 1.228 147 L CA -0.065 54.634 54.840 -0.235 0.000 0.827 147 L CB 1.159 42.999 42.059 -0.366 0.000 1.099 147 L HN -0.198 nan 8.230 nan 0.000 0.494 148 V N -1.120 118.701 119.914 -0.156 0.000 3.229 148 V HA 0.108 4.228 4.120 -0.000 0.000 0.239 148 V C 0.243 176.269 176.094 -0.113 0.000 1.390 148 V CA 0.207 62.431 62.300 -0.127 0.000 1.231 148 V CB 0.572 32.343 31.823 -0.087 0.000 1.025 148 V HN 0.569 nan 8.190 nan 0.000 0.461 149 K N 1.042 121.383 120.400 -0.099 0.000 2.172 149 K HA 0.413 4.733 4.320 -0.000 0.000 0.276 149 K C 1.006 177.554 176.600 -0.087 0.000 1.013 149 K CA -0.100 56.140 56.287 -0.078 0.000 0.913 149 K CB 1.495 33.962 32.500 -0.054 0.000 1.055 149 K HN 0.085 nan 8.250 nan 0.000 0.461 150 T N 1.975 116.485 114.554 -0.074 0.000 2.708 150 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 150 T C 1.643 176.322 174.700 -0.035 0.000 1.037 150 T CA 1.244 63.305 62.100 -0.066 0.000 1.146 150 T CB 0.087 68.927 68.868 -0.045 0.000 0.865 150 T HN 0.434 nan 8.240 nan 0.000 0.435 151 Q N 1.054 120.838 119.800 -0.027 0.000 2.133 151 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 151 Q C 2.254 178.244 176.000 -0.016 0.000 0.991 151 Q CA 1.556 57.349 55.803 -0.017 0.000 0.867 151 Q CB -0.375 28.352 28.738 -0.019 0.000 0.911 151 Q HN 0.672 nan 8.270 nan 0.000 0.417 152 E N -0.144 120.041 120.200 -0.025 0.000 2.051 152 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 152 E C 2.123 178.732 176.600 0.014 0.000 0.991 152 E CA 1.302 57.693 56.400 -0.015 0.000 0.799 152 E CB 0.044 29.722 29.700 -0.035 0.000 0.748 152 E HN 0.108 nan 8.360 nan 0.000 0.449 153 V N 0.869 120.786 119.914 0.005 0.000 2.594 153 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 153 V C 2.252 178.416 176.094 0.116 0.000 1.069 153 V CA 1.079 63.428 62.300 0.081 0.000 1.082 153 V CB -0.350 31.475 31.823 0.005 0.000 0.680 153 V HN 0.130 nan 8.190 nan 0.000 0.469 154 V N -0.182 119.772 119.914 0.066 0.000 2.237 154 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 154 V C 2.570 178.655 176.094 -0.015 0.000 1.046 154 V CA 2.422 64.752 62.300 0.051 0.000 1.007 154 V CB -0.863 30.951 31.823 -0.015 0.000 0.638 154 V HN 0.555 nan 8.190 nan 0.000 0.445 155 S N 0.222 115.908 115.700 -0.023 0.000 2.368 155 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 155 S C 1.935 176.548 174.600 0.022 0.000 1.044 155 S CA 2.135 60.321 58.200 -0.022 0.000 1.062 155 S CB -0.633 62.563 63.200 -0.007 0.000 0.931 155 S HN 0.456 nan 8.310 nan 0.000 0.440 156 L N 1.868 123.131 121.223 0.066 0.000 2.043 156 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 156 L C 1.942 178.866 176.870 0.090 0.000 1.075 156 L CA 1.732 56.631 54.840 0.098 0.000 0.752 156 L CB -0.768 41.391 42.059 0.167 0.000 0.891 156 L HN 0.328 nan 8.230 nan 0.000 0.432 157 L N -0.908 120.390 121.223 0.124 0.000 2.141 157 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 157 L C 2.485 179.423 176.870 0.113 0.000 1.094 157 L CA 1.263 56.189 54.840 0.143 0.000 0.763 157 L CB -0.562 41.655 42.059 0.263 0.000 0.908 157 L HN 0.380 nan 8.230 nan 0.000 0.437 158 E N 0.330 120.562 120.200 0.054 0.000 2.152 158 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 158 E C 2.216 178.834 176.600 0.029 0.000 0.983 158 E CA 0.967 57.379 56.400 0.020 0.000 0.818 158 E CB -0.100 29.544 29.700 -0.094 0.000 0.758 158 E HN 0.466 nan 8.360 nan 0.000 0.467 159 A N 0.751 123.587 122.820 0.027 0.000 2.119 159 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 159 A C 1.847 179.442 177.584 0.018 0.000 1.153 159 A CA 0.686 52.742 52.037 0.031 0.000 0.692 159 A CB -0.133 18.894 19.000 0.044 0.000 0.799 159 A HN 0.134 nan 8.150 nan 0.000 0.458 160 L N -0.689 120.532 121.223 -0.004 0.000 2.728 160 L HA 0.118 4.458 4.340 -0.000 0.000 0.238 160 L C -0.326 176.529 176.870 -0.025 0.000 1.143 160 L CA -0.068 54.726 54.840 -0.077 0.000 0.937 160 L CB -0.059 41.909 42.059 -0.152 0.000 1.225 160 L HN 0.300 nan 8.230 nan 0.000 0.507 161 D N -0.480 119.940 120.400 0.034 0.000 2.911 161 D HA -0.192 4.448 4.640 -0.000 0.000 0.227 161 D C 0.889 177.257 176.300 0.113 0.000 1.164 161 D CA 0.820 54.863 54.000 0.071 0.000 0.782 161 D CB -1.273 39.563 40.800 0.060 0.000 1.094 161 D HN 0.228 nan 8.370 nan 0.000 0.425 162 V N -0.530 119.445 119.914 0.103 0.000 3.477 162 V HA 0.001 4.121 4.120 -0.000 0.000 0.297 162 V C 1.719 177.889 176.094 0.127 0.000 1.433 162 V CA 0.546 62.907 62.300 0.102 0.000 1.052 162 V CB 0.250 32.060 31.823 -0.021 0.000 0.895 162 V HN 0.288 nan 8.190 nan 0.000 0.438 163 H N 0.753 119.863 119.070 0.067 0.000 2.524 163 H HA 0.105 4.661 4.556 -0.000 0.000 0.282 163 H C 2.045 177.420 175.328 0.080 0.000 1.016 163 H CA 1.501 57.595 56.048 0.076 0.000 1.270 163 H CB 0.251 30.053 29.762 0.066 0.000 1.394 163 H HN 0.448 nan 8.280 nan 0.000 0.568 164 A N 0.293 123.161 122.820 0.080 0.000 1.940 164 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 164 A C 2.148 179.725 177.584 -0.013 0.000 1.176 164 A CA 1.961 54.019 52.037 0.034 0.000 0.631 164 A CB -0.642 18.406 19.000 0.079 0.000 0.814 164 A HN 0.605 nan 8.150 nan 0.000 0.446 165 D N -0.200 120.218 120.400 0.031 0.000 2.144 165 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 165 D C 1.638 177.927 176.300 -0.020 0.000 0.984 165 D CA 1.249 55.285 54.000 0.059 0.000 0.834 165 D CB -0.217 40.657 40.800 0.124 0.000 0.955 165 D HN 0.511 nan 8.370 nan 0.000 0.465 166 I N 0.223 120.715 120.570 -0.130 0.000 2.546 166 I HA -0.164 4.006 4.170 -0.000 0.000 0.255 166 I C 1.477 177.493 176.117 -0.168 0.000 1.163 166 I CA 0.678 61.882 61.300 -0.159 0.000 1.457 166 I CB -0.116 37.731 38.000 -0.255 0.000 1.092 166 I HN -0.024 nan 8.210 nan 0.000 0.434 167 D N 0.592 120.870 120.400 -0.205 0.000 2.178 167 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 167 D C 2.190 178.466 176.300 -0.039 0.000 0.974 167 D CA 0.827 54.771 54.000 -0.094 0.000 0.841 167 D CB -0.143 40.628 40.800 -0.048 0.000 0.953 167 D HN 0.220 nan 8.370 nan 0.000 0.478 168 R N 0.600 121.081 120.500 -0.032 0.000 2.081 168 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 168 R C 1.740 178.032 176.300 -0.014 0.000 1.131 168 R CA 1.434 57.526 56.100 -0.014 0.000 0.960 168 R CB -0.085 30.212 30.300 -0.005 0.000 0.856 168 R HN 0.053 nan 8.270 nan 0.000 0.436 169 A N 0.085 122.896 122.820 -0.014 0.000 2.238 169 A HA -0.050 4.270 4.320 -0.000 0.000 0.208 169 A C 0.581 178.163 177.584 -0.004 0.000 1.177 169 A CA 0.563 52.597 52.037 -0.005 0.000 0.804 169 A CB -0.127 18.877 19.000 0.007 0.000 0.823 169 A HN 0.415 nan 8.150 nan 0.000 0.482 170 D N 0.795 121.190 120.400 -0.009 0.000 3.085 170 D HA 0.216 4.856 4.640 -0.000 0.000 0.243 170 D C -0.511 175.790 176.300 0.002 0.000 1.232 170 D CA 0.200 54.198 54.000 -0.004 0.000 0.913 170 D CB -0.270 40.529 40.800 -0.002 0.000 1.108 170 D HN 0.466 nan 8.370 nan 0.000 0.468 171 E N 0.252 120.455 120.200 0.005 0.000 2.404 171 E HA 0.131 4.481 4.350 -0.000 0.000 0.298 171 E C -0.630 175.987 176.600 0.028 0.000 0.908 171 E CA -0.641 55.768 56.400 0.015 0.000 0.808 171 E CB 1.154 30.863 29.700 0.015 0.000 1.380 171 E HN 0.237 nan 8.360 nan 0.000 0.392 172 T N 0.111 114.689 114.554 0.040 0.000 2.868 172 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 172 T C 0.086 174.863 174.700 0.128 0.000 1.028 172 T CA -0.684 61.468 62.100 0.087 0.000 1.059 172 T CB 1.690 70.612 68.868 0.090 0.000 0.991 172 T HN 0.287 nan 8.240 nan 0.000 0.531 173 K N 1.783 122.266 120.400 0.139 0.000 2.221 173 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 173 K C -0.999 175.649 176.600 0.080 0.000 0.944 173 K CA -0.914 55.426 56.287 0.090 0.000 0.823 173 K CB 1.195 33.722 32.500 0.045 0.000 1.113 173 K HN 0.704 nan 8.250 nan 0.000 0.431 174 I N 5.326 125.898 120.570 0.003 0.000 2.282 174 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 174 I C 0.025 176.079 176.117 -0.105 0.000 1.090 174 I CA -0.529 60.683 61.300 -0.146 0.000 1.231 174 I CB 0.839 38.739 38.000 -0.168 0.000 1.434 174 I HN 0.512 nan 8.210 nan 0.000 0.487 175 K N 4.391 124.730 120.400 -0.103 0.000 2.518 175 K HA 0.219 4.539 4.320 -0.000 0.000 0.276 175 K C 0.296 176.855 176.600 -0.068 0.000 0.974 175 K CA -0.207 56.040 56.287 -0.067 0.000 0.986 175 K CB 0.469 32.935 32.500 -0.057 0.000 0.901 175 K HN 0.643 nan 8.250 nan 0.000 0.497 176 A N 1.759 124.551 122.820 -0.046 0.000 2.327 176 A HA 0.639 4.959 4.320 -0.000 0.000 0.283 176 A C 0.460 178.021 177.584 -0.039 0.000 1.127 176 A CA 0.405 52.417 52.037 -0.040 0.000 0.810 176 A CB 0.329 19.312 19.000 -0.028 0.000 1.066 176 A HN 0.826 nan 8.150 nan 0.000 0.492 177 G N 0.657 109.434 108.800 -0.039 0.000 2.555 177 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 177 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 177 G C 0.071 174.945 174.900 -0.042 0.000 1.275 177 G CA -0.066 45.013 45.100 -0.036 0.000 0.871 177 G HN 0.770 nan 8.290 nan 0.000 0.603 178 Q N 0.017 119.795 119.800 -0.036 0.000 2.541 178 Q HA 0.041 4.381 4.340 -0.000 0.000 0.215 178 Q C 2.544 178.519 176.000 -0.042 0.000 0.977 178 Q CA 1.014 56.794 55.803 -0.038 0.000 0.934 178 Q CB -0.145 28.575 28.738 -0.032 0.000 0.988 178 Q HN 0.964 nan 8.270 nan 0.000 0.521 179 G N 0.721 109.495 108.800 -0.044 0.000 2.469 179 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 179 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 179 G C 1.378 176.250 174.900 -0.047 0.000 1.136 179 G CA 1.083 46.157 45.100 -0.044 0.000 0.759 179 G HN 0.409 nan 8.290 nan 0.000 0.562 180 S N 1.145 116.808 115.700 -0.062 0.000 2.381 180 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 180 S C 2.642 177.212 174.600 -0.050 0.000 1.052 180 S CA 2.114 60.269 58.200 -0.076 0.000 1.068 180 S CB -0.577 62.567 63.200 -0.092 0.000 0.918 180 S HN 0.720 nan 8.310 nan 0.000 0.448 181 A N 0.839 123.634 122.820 -0.041 0.000 2.121 181 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 181 A C 2.010 179.580 177.584 -0.024 0.000 1.154 181 A CA 0.938 52.958 52.037 -0.029 0.000 0.679 181 A CB -0.341 18.643 19.000 -0.027 0.000 0.795 181 A HN 0.681 nan 8.150 nan 0.000 0.458 182 R N -1.469 119.015 120.500 -0.027 0.000 2.507 182 R HA 0.306 4.646 4.340 -0.000 0.000 0.298 182 R C 0.996 177.288 176.300 -0.014 0.000 0.999 182 R CA 0.430 56.516 56.100 -0.024 0.000 1.082 182 R CB 0.135 30.414 30.300 -0.035 0.000 1.246 182 R HN 0.566 nan 8.270 nan 0.000 0.553 183 G N 1.915 110.711 108.800 -0.008 0.000 2.157 183 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.248 183 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.248 183 G C 0.407 175.318 174.900 0.018 0.000 0.979 183 G CA -0.291 44.815 45.100 0.010 0.000 0.650 183 G HN 0.346 nan 8.290 nan 0.000 0.529 184 R N 0.132 120.630 120.500 -0.003 0.000 3.311 184 R HA 0.328 4.668 4.340 -0.000 0.000 0.332 184 R C 1.629 177.910 176.300 -0.031 0.000 1.317 184 R CA 0.090 56.191 56.100 0.001 0.000 1.192 184 R CB 0.402 30.696 30.300 -0.011 0.000 1.454 184 R HN 0.367 nan 8.270 nan 0.000 0.605 185 K N 0.540 120.904 120.400 -0.060 0.000 2.002 185 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 185 K C -0.097 176.315 176.600 -0.313 0.000 1.048 185 K CA 1.407 57.551 56.287 -0.239 0.000 0.930 185 K CB 0.139 32.407 32.500 -0.387 0.000 0.714 185 K HN 0.093 nan 8.250 nan 0.000 0.438 186 Y N -0.272 120.025 120.300 -0.005 0.000 2.458 186 Y HA 0.349 4.899 4.550 -0.000 0.000 0.322 186 Y C 0.013 175.910 175.900 -0.004 0.000 1.259 186 Y CA -0.822 57.276 58.100 -0.004 0.000 1.302 186 Y CB 1.273 39.732 38.460 -0.002 0.000 1.314 186 Y HN 0.087 nan 8.280 nan 0.000 0.509 187 R N 0.782 121.395 120.500 0.189 0.000 2.664 187 R HA 0.659 4.999 4.340 -0.000 0.000 0.266 187 R C -1.971 174.378 176.300 0.081 0.000 1.046 187 R CA -1.006 55.152 56.100 0.096 0.000 0.885 187 R CB 1.575 31.906 30.300 0.052 0.000 1.254 187 R HN 0.846 nan 8.270 nan 0.000 0.465 188 R N 1.433 121.962 120.500 0.049 0.000 2.710 188 R HA 0.641 4.981 4.340 -0.000 0.000 0.270 188 R C -2.718 173.591 176.300 0.014 0.000 1.021 188 R CA -1.984 54.135 56.100 0.032 0.000 0.889 188 R CB 1.494 31.810 30.300 0.026 0.000 1.243 188 R HN 0.525 nan 8.270 nan 0.000 0.464 189 P HA 0.082 nan 4.420 nan 0.000 0.269 189 P C -0.983 176.312 177.300 -0.008 0.000 1.217 189 P CA -0.113 62.976 63.100 -0.017 0.000 0.783 189 P CB 0.608 32.290 31.700 -0.029 0.000 0.898 190 A N 1.554 124.361 122.820 -0.021 0.000 2.301 190 A HA 0.535 4.855 4.320 -0.000 0.000 0.298 190 A C 0.797 178.409 177.584 0.048 0.000 1.185 190 A CA 0.065 52.112 52.037 0.018 0.000 0.830 190 A CB 0.130 19.145 19.000 0.026 0.000 1.112 190 A HN 0.586 nan 8.150 nan 0.000 0.508 191 S N 2.928 118.684 115.700 0.094 0.000 4.093 191 S HA 0.606 5.076 4.470 -0.000 0.000 0.213 191 S C 0.277 174.946 174.600 0.114 0.000 1.039 191 S CA -0.467 57.819 58.200 0.144 0.000 1.687 191 S CB -0.512 62.738 63.200 0.084 0.000 0.882 191 S HN 0.565 nan 8.310 nan 0.000 0.701 192 I N 2.109 122.668 120.570 -0.018 0.000 2.529 192 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 192 I C -0.563 175.376 176.117 -0.296 0.000 1.082 192 I CA -0.499 60.633 61.300 -0.279 0.000 1.406 192 I CB 0.999 38.700 38.000 -0.498 0.000 1.405 192 I HN 0.417 nan 8.210 nan 0.000 0.548 193 L N 7.372 128.353 121.223 -0.403 0.000 2.295 193 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 193 L C -1.308 175.276 176.870 -0.477 0.000 1.035 193 L CA 0.222 54.902 54.840 -0.267 0.000 0.806 193 L CB 0.771 42.700 42.059 -0.216 0.000 1.214 193 L HN 0.241 nan 8.230 nan 0.000 0.426 194 F N 5.209 125.087 119.950 -0.119 0.000 2.347 194 F HA 0.484 5.011 4.527 -0.000 0.000 0.366 194 F C -0.172 175.545 175.800 -0.139 0.000 1.107 194 F CA -0.742 57.185 58.000 -0.122 0.000 1.058 194 F CB 1.532 40.556 39.000 0.039 0.000 1.236 194 F HN 0.127 nan 8.300 nan 0.000 0.456 195 V N 3.053 122.866 119.914 -0.168 0.000 2.407 195 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 195 V C 0.283 176.370 176.094 -0.012 0.000 1.037 195 V CA -0.502 61.692 62.300 -0.176 0.000 0.900 195 V CB 1.149 32.669 31.823 -0.505 0.000 0.983 195 V HN 0.877 nan 8.190 nan 0.000 0.459 196 T N 0.912 115.510 114.554 0.075 0.000 2.768 196 T HA 0.469 4.819 4.350 -0.000 0.000 0.268 196 T C 0.795 175.556 174.700 0.101 0.000 0.969 196 T CA 0.177 62.357 62.100 0.133 0.000 1.008 196 T CB 1.823 70.796 68.868 0.174 0.000 1.371 196 T HN 0.436 nan 8.240 nan 0.000 0.587 197 S N -1.220 114.540 115.700 0.101 0.000 2.807 197 S HA 0.125 4.595 4.470 -0.000 0.000 0.247 197 S C 1.092 175.728 174.600 0.060 0.000 1.078 197 S CA 0.232 58.481 58.200 0.081 0.000 0.867 197 S CB -0.339 62.912 63.200 0.085 0.000 0.797 197 S HN 0.653 nan 8.310 nan 0.000 0.515 198 D N 1.319 121.752 120.400 0.055 0.000 2.144 198 D HA 0.174 4.814 4.640 -0.000 0.000 0.207 198 D C 0.188 176.506 176.300 0.029 0.000 0.970 198 D CA 0.956 54.979 54.000 0.037 0.000 0.853 198 D CB 0.195 41.013 40.800 0.030 0.000 1.007 198 D HN 0.579 nan 8.370 nan 0.000 0.469 199 E N -0.365 119.852 120.200 0.029 0.000 2.412 199 E HA 0.371 4.721 4.350 -0.000 0.000 0.279 199 E C -2.799 173.816 176.600 0.024 0.000 0.984 199 E CA -1.905 54.507 56.400 0.019 0.000 0.788 199 E CB 2.337 32.039 29.700 0.004 0.000 1.277 199 E HN -0.218 nan 8.360 nan 0.000 0.455 200 P HA -0.059 nan 4.420 nan 0.000 0.265 200 P C -0.381 176.920 177.300 0.001 0.000 1.193 200 P CA 0.046 63.161 63.100 0.026 0.000 0.765 200 P CB 0.521 32.231 31.700 0.017 0.000 0.823 201 S N 2.413 118.119 115.700 0.011 0.000 2.560 201 S HA -0.013 4.457 4.470 -0.000 0.000 0.323 201 S C 1.199 175.724 174.600 -0.125 0.000 1.191 201 S CA 0.069 58.218 58.200 -0.085 0.000 1.231 201 S CB -1.000 62.148 63.200 -0.086 0.000 1.224 201 S HN 0.382 nan 8.310 nan 0.000 0.545 202 T N 4.947 119.429 114.554 -0.119 0.000 2.803 202 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 202 T C 2.046 176.664 174.700 -0.137 0.000 1.052 202 T CA 1.484 63.521 62.100 -0.104 0.000 1.136 202 T CB -0.316 68.499 68.868 -0.088 0.000 0.864 202 T HN 0.781 nan 8.240 nan 0.000 0.467 203 A N 0.778 123.477 122.820 -0.203 0.000 1.968 203 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 203 A C 2.431 179.873 177.584 -0.236 0.000 1.169 203 A CA 1.393 53.297 52.037 -0.222 0.000 0.638 203 A CB -0.543 18.281 19.000 -0.293 0.000 0.812 203 A HN 0.500 nan 8.150 nan 0.000 0.446 204 A N 0.308 122.938 122.820 -0.316 0.000 2.063 204 A HA 0.102 4.422 4.320 -0.000 0.000 0.211 204 A C 2.063 179.504 177.584 -0.238 0.000 1.177 204 A CA 0.766 52.556 52.037 -0.411 0.000 0.759 204 A CB -0.369 18.024 19.000 -1.012 0.000 0.857 204 A HN 0.617 nan 8.150 nan 0.000 0.468 205 R N 0.390 120.802 120.500 -0.147 0.000 2.153 205 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 205 R C 1.437 177.724 176.300 -0.021 0.000 1.158 205 R CA 2.188 58.260 56.100 -0.046 0.000 0.975 205 R CB -0.781 29.500 30.300 -0.032 0.000 0.871 205 R HN 0.394 nan 8.270 nan 0.000 0.450 206 N N 0.257 118.934 118.700 -0.037 0.000 2.515 206 N HA 0.059 4.799 4.740 -0.000 0.000 0.185 206 N C -0.103 175.408 175.510 0.002 0.000 1.109 206 N CA 0.076 53.116 53.050 -0.017 0.000 0.903 206 N CB 0.024 38.496 38.487 -0.025 0.000 0.969 206 N HN 0.184 nan 8.380 nan 0.000 0.450 207 L N 1.157 122.387 121.223 0.011 0.000 2.525 207 L HA 0.047 4.387 4.340 -0.000 0.000 0.278 207 L C 0.603 177.508 176.870 0.059 0.000 1.218 207 L CA -0.652 54.219 54.840 0.052 0.000 0.878 207 L CB 0.178 42.297 42.059 0.100 0.000 1.127 207 L HN 0.113 nan 8.230 nan 0.000 0.492 208 A N 3.393 126.239 122.820 0.042 0.000 2.563 208 A HA 0.314 4.634 4.320 -0.000 0.000 0.256 208 A C 1.393 179.001 177.584 0.041 0.000 1.056 208 A CA 0.662 52.715 52.037 0.027 0.000 0.775 208 A CB -0.606 18.400 19.000 0.010 0.000 0.973 208 A HN 1.193 nan 8.150 nan 0.000 0.516 209 G N 1.254 110.078 108.800 0.040 0.000 2.212 209 G HA2 0.076 4.036 3.960 -0.000 0.000 0.266 209 G HA3 0.076 4.036 3.960 -0.000 0.000 0.266 209 G C 0.698 175.644 174.900 0.077 0.000 0.978 209 G CA 0.725 45.854 45.100 0.048 0.000 0.632 209 G HN 2.248 nan 8.290 nan 0.000 0.537 210 A N -0.258 122.630 122.820 0.113 0.000 2.366 210 A HA 0.583 4.903 4.320 -0.000 0.000 0.249 210 A C 0.021 177.691 177.584 0.144 0.000 1.084 210 A CA 0.496 52.644 52.037 0.185 0.000 0.794 210 A CB 0.461 19.650 19.000 0.316 0.000 1.034 210 A HN 0.280 nan 8.150 nan 0.000 0.491 211 D N -0.312 120.189 120.400 0.169 0.000 2.819 211 D HA 0.471 5.110 4.640 -0.000 0.000 0.232 211 D C -0.932 175.468 176.300 0.167 0.000 1.160 211 D CA -0.041 54.028 54.000 0.114 0.000 0.858 211 D CB 2.049 42.883 40.800 0.057 0.000 1.610 211 D HN 0.563 nan 8.370 nan 0.000 0.481 212 V N -1.251 118.735 119.914 0.120 0.000 2.628 212 V HA 1.023 5.143 4.120 -0.000 0.000 0.306 212 V C -0.496 175.636 176.094 0.063 0.000 1.045 212 V CA -0.482 61.896 62.300 0.130 0.000 0.905 212 V CB 1.322 33.199 31.823 0.091 0.000 0.997 212 V HN 0.734 nan 8.190 nan 0.000 0.436 213 A N 2.725 125.574 122.820 0.047 0.000 2.583 213 A HA 0.919 5.239 4.320 -0.000 0.000 0.289 213 A C -0.370 177.221 177.584 0.013 0.000 1.151 213 A CA -0.633 51.411 52.037 0.012 0.000 0.695 213 A CB 1.805 20.791 19.000 -0.022 0.000 1.290 213 A HN 0.944 nan 8.150 nan 0.000 0.419 214 T N 0.555 115.115 114.554 0.011 0.000 2.841 214 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 214 T C 1.303 176.019 174.700 0.026 0.000 1.000 214 T CA 0.354 62.469 62.100 0.025 0.000 0.977 214 T CB 1.546 70.432 68.868 0.030 0.000 0.979 214 T HN 1.397 nan 8.240 nan 0.000 0.446 215 A N 2.457 125.306 122.820 0.049 0.000 1.997 215 A HA -0.134 4.186 4.320 -0.000 0.000 0.221 215 A C 2.371 179.993 177.584 0.063 0.000 1.172 215 A CA 2.507 54.592 52.037 0.080 0.000 0.645 215 A CB -0.902 18.175 19.000 0.128 0.000 0.813 215 A HN 0.897 nan 8.150 nan 0.000 0.454 216 S N 0.007 115.736 115.700 0.048 0.000 2.447 216 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 216 S C 1.201 175.817 174.600 0.027 0.000 1.006 216 S CA 1.242 59.464 58.200 0.038 0.000 0.957 216 S CB -0.269 62.950 63.200 0.032 0.000 0.773 216 S HN 0.869 nan 8.310 nan 0.000 0.507 217 E N 0.031 120.245 120.200 0.023 0.000 2.789 217 E HA 0.359 4.709 4.350 -0.000 0.000 0.217 217 E C -0.043 176.562 176.600 0.008 0.000 0.970 217 E CA -0.427 55.981 56.400 0.014 0.000 1.201 217 E CB 0.208 29.916 29.700 0.013 0.000 1.069 217 E HN 0.223 nan 8.360 nan 0.000 0.499 218 V N 2.894 122.811 119.914 0.006 0.000 2.694 218 V HA 0.048 4.168 4.120 -0.000 0.000 0.306 218 V C -0.482 175.608 176.094 -0.006 0.000 1.054 218 V CA 0.385 62.679 62.300 -0.009 0.000 1.161 218 V CB 0.030 31.835 31.823 -0.029 0.000 0.916 218 V HN 0.566 nan 8.190 nan 0.000 0.490 219 N N 3.366 122.059 118.700 -0.010 0.000 2.815 219 N HA 0.443 5.183 4.740 -0.000 0.000 0.315 219 N C 0.627 176.130 175.510 -0.011 0.000 1.320 219 N CA -0.081 52.964 53.050 -0.008 0.000 0.846 219 N CB 0.747 39.232 38.487 -0.004 0.000 1.344 219 N HN 0.408 nan 8.380 nan 0.000 0.593 220 T N -0.240 114.308 114.554 -0.009 0.000 2.720 220 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 220 T C 1.118 175.815 174.700 -0.005 0.000 1.037 220 T CA 1.612 63.706 62.100 -0.009 0.000 1.144 220 T CB -0.387 68.476 68.868 -0.007 0.000 0.864 220 T HN 0.520 nan 8.240 nan 0.000 0.444 221 E N 0.915 121.114 120.200 -0.002 0.000 2.077 221 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 221 E C 2.086 178.686 176.600 -0.000 0.000 0.989 221 E CA 1.158 57.559 56.400 0.002 0.000 0.800 221 E CB -0.215 29.487 29.700 0.004 0.000 0.746 221 E HN 0.462 nan 8.360 nan 0.000 0.452 222 D N 0.706 121.102 120.400 -0.007 0.000 2.103 222 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 222 D C 1.922 178.207 176.300 -0.026 0.000 0.997 222 D CA 0.956 54.945 54.000 -0.018 0.000 0.833 222 D CB -0.195 40.586 40.800 -0.030 0.000 0.961 222 D HN 0.066 nan 8.370 nan 0.000 0.447 223 L N -0.009 121.199 121.223 -0.025 0.000 2.141 223 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 223 L C 1.138 178.008 176.870 -0.001 0.000 1.094 223 L CA 0.781 55.609 54.840 -0.020 0.000 0.763 223 L CB -0.967 41.084 42.059 -0.013 0.000 0.908 223 L HN -0.070 nan 8.230 nan 0.000 0.437 224 A N 0.354 123.177 122.820 0.005 0.000 3.159 224 A HA 0.508 4.828 4.320 -0.000 0.000 0.330 224 A C -2.405 175.190 177.584 0.018 0.000 1.032 224 A CA -1.090 50.957 52.037 0.018 0.000 0.841 224 A CB -0.130 18.877 19.000 0.012 0.000 1.093 224 A HN -0.056 nan 8.150 nan 0.000 0.478 225 P HA 0.117 nan 4.420 nan 0.000 0.262 225 P C 1.063 178.371 177.300 0.014 0.000 1.182 225 P CA 2.001 65.113 63.100 0.019 0.000 0.761 225 P CB 0.696 32.412 31.700 0.026 0.000 0.795 226 G N 2.952 111.757 108.800 0.010 0.000 2.168 226 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.257 226 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.257 226 G C 0.882 175.786 174.900 0.007 0.000 0.997 226 G CA 0.470 45.574 45.100 0.007 0.000 0.708 226 G HN 1.034 nan 8.290 nan 0.000 0.520 227 G N -1.664 107.141 108.800 0.008 0.000 2.179 227 G HA2 0.161 4.121 3.960 -0.000 0.000 0.260 227 G HA3 0.161 4.121 3.960 -0.000 0.000 0.260 227 G C 0.716 175.622 174.900 0.010 0.000 0.977 227 G CA 1.252 46.356 45.100 0.007 0.000 0.641 227 G HN 2.333 nan 8.290 nan 0.000 0.533 228 A N 1.078 123.907 122.820 0.014 0.000 2.302 228 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 228 A C -1.629 175.974 177.584 0.032 0.000 1.235 228 A CA -1.074 50.975 52.037 0.020 0.000 0.876 228 A CB 0.718 19.728 19.000 0.017 0.000 1.133 228 A HN 0.189 nan 8.150 nan 0.000 0.533 229 P HA 0.396 nan 4.420 nan 0.000 0.274 229 P C 0.689 178.021 177.300 0.054 0.000 1.237 229 P CA 1.064 64.184 63.100 0.033 0.000 0.793 229 P CB 0.700 32.414 31.700 0.023 0.000 0.977 230 G N 0.257 109.086 108.800 0.048 0.000 2.370 230 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.268 230 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.268 230 G C -0.115 174.822 174.900 0.061 0.000 1.122 230 G CA -0.533 44.600 45.100 0.055 0.000 0.963 230 G HN 0.684 nan 8.290 nan 0.000 0.500 231 R N 0.023 120.529 120.500 0.010 0.000 2.340 231 R HA 0.500 4.840 4.340 -0.000 0.000 0.300 231 R C 0.678 176.725 176.300 -0.423 0.000 1.069 231 R CA -0.999 55.051 56.100 -0.083 0.000 0.984 231 R CB 0.384 30.672 30.300 -0.021 0.000 1.003 231 R HN 0.410 nan 8.270 nan 0.000 0.459 232 L N 4.647 125.231 121.223 -1.066 0.000 2.597 232 L HA 0.106 4.446 4.340 -0.000 0.000 0.271 232 L C -0.934 175.589 176.870 -0.579 0.000 1.157 232 L CA 1.279 55.605 54.840 -0.857 0.000 0.928 232 L CB 0.463 41.904 42.059 -1.030 0.000 1.216 232 L HN 0.677 nan 8.230 nan 0.000 0.481 233 T N 3.894 118.209 114.554 -0.399 0.000 2.930 233 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 233 T C -0.917 173.596 174.700 -0.312 0.000 1.052 233 T CA -0.456 61.433 62.100 -0.352 0.000 1.017 233 T CB 2.051 70.816 68.868 -0.173 0.000 1.137 233 T HN 0.529 nan 8.240 nan 0.000 0.511 234 V N 1.957 121.633 119.914 -0.397 0.000 2.532 234 V HA 0.694 4.814 4.120 -0.000 0.000 0.294 234 V C -1.759 174.211 176.094 -0.206 0.000 1.036 234 V CA -0.738 61.396 62.300 -0.276 0.000 0.876 234 V CB 0.226 31.786 31.823 -0.439 0.000 1.012 234 V HN 0.721 nan 8.190 nan 0.000 0.432 235 F N 3.107 122.971 119.950 -0.143 0.000 2.410 235 F HA 0.725 5.252 4.527 0.000 0.000 0.324 235 F C 1.015 176.776 175.800 -0.065 0.000 1.093 235 F CA -0.304 57.659 58.000 -0.061 0.000 1.028 235 F CB 1.803 40.795 39.000 -0.012 0.000 1.309 235 F HN 0.477 nan 8.300 nan 0.000 0.499 236 T N 0.195 114.875 114.554 0.211 0.000 2.855 236 T HA 0.190 4.540 4.350 -0.000 0.000 0.281 236 T C 0.848 175.634 174.700 0.143 0.000 1.007 236 T CA -0.395 61.790 62.100 0.142 0.000 1.009 236 T CB 1.431 70.397 68.868 0.162 0.000 0.983 236 T HN 0.673 nan 8.240 nan 0.000 0.455 237 E N 2.489 122.749 120.200 0.101 0.000 2.119 237 E HA -0.205 4.145 4.350 -0.000 0.000 0.221 237 E C 1.932 178.577 176.600 0.075 0.000 1.062 237 E CA 2.730 59.171 56.400 0.069 0.000 0.894 237 E CB -0.513 29.223 29.700 0.060 0.000 0.785 237 E HN 0.556 nan 8.360 nan 0.000 0.472 238 S N -0.229 115.524 115.700 0.088 0.000 2.406 238 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 238 S C 1.909 176.579 174.600 0.117 0.000 1.020 238 S CA 0.748 58.999 58.200 0.086 0.000 0.965 238 S CB -0.391 62.856 63.200 0.078 0.000 0.798 238 S HN 0.545 nan 8.310 nan 0.000 0.488 239 A N 1.935 124.850 122.820 0.159 0.000 1.858 239 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 239 A C 2.073 179.836 177.584 0.298 0.000 1.190 239 A CA 1.201 53.375 52.037 0.228 0.000 0.617 239 A CB -0.974 18.182 19.000 0.259 0.000 0.827 239 A HN 0.441 nan 8.150 nan 0.000 0.443 240 L N -0.844 120.541 121.223 0.270 0.000 2.089 240 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 240 L C 2.948 179.866 176.870 0.081 0.000 1.079 240 L CA 1.448 56.341 54.840 0.087 0.000 0.758 240 L CB -0.399 41.603 42.059 -0.094 0.000 0.891 240 L HN 0.497 nan 8.230 nan 0.000 0.433 241 A N -0.628 122.239 122.820 0.079 0.000 1.855 241 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 241 A C 2.067 179.701 177.584 0.083 0.000 1.191 241 A CA 1.614 53.688 52.037 0.062 0.000 0.613 241 A CB -0.487 18.542 19.000 0.049 0.000 0.829 241 A HN 0.481 nan 8.150 nan 0.000 0.442 242 E N -0.430 119.831 120.200 0.100 0.000 2.051 242 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 242 E C 1.982 178.644 176.600 0.103 0.000 0.991 242 E CA 1.286 57.742 56.400 0.092 0.000 0.799 242 E CB -0.350 29.406 29.700 0.094 0.000 0.748 242 E HN 0.309 nan 8.360 nan 0.000 0.449 243 V N 1.517 121.524 119.914 0.155 0.000 2.363 243 V HA -0.364 3.756 4.120 -0.000 0.000 0.254 243 V C 2.335 178.484 176.094 0.092 0.000 1.074 243 V CA 1.967 64.361 62.300 0.158 0.000 1.069 243 V CB -0.755 31.250 31.823 0.302 0.000 0.659 243 V HN 0.371 nan 8.190 nan 0.000 0.455 244 A N -0.733 122.152 122.820 0.110 0.000 1.948 244 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 244 A C 2.018 179.627 177.584 0.041 0.000 1.177 244 A CA 2.098 54.184 52.037 0.083 0.000 0.636 244 A CB -0.421 18.629 19.000 0.083 0.000 0.815 244 A HN 0.699 nan 8.150 nan 0.000 0.449 245 E N -0.729 119.494 120.200 0.039 0.000 2.479 245 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 245 E C 0.498 177.108 176.600 0.016 0.000 1.049 245 E CA -0.458 55.957 56.400 0.025 0.000 0.870 245 E CB 0.236 29.952 29.700 0.026 0.000 0.944 245 E HN 0.374 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.509 120.500 0.014 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.103 56.100 0.005 0.000 0.921 246 R CB 0.000 30.303 30.300 0.006 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535