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 3i20_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 I N 0.526 121.074 120.570 -0.036 0.000 3.060 2 I HA 0.760 4.930 4.170 0.000 0.000 0.285 2 I C 0.155 176.161 176.117 -0.186 0.000 1.190 2 I CA 0.121 61.367 61.300 -0.090 0.000 1.363 2 I CB 0.628 38.524 38.000 -0.174 0.000 1.396 2 I HN 0.722 nan 8.210 nan 0.000 0.607 3 G N 3.685 112.196 108.800 -0.482 0.000 2.600 3 G HA2 0.634 4.594 3.960 0.000 0.000 0.303 3 G HA3 0.634 4.594 3.960 0.000 0.000 0.303 3 G C -1.118 173.284 174.900 -0.830 0.000 1.253 3 G CA -0.749 44.175 45.100 -0.292 0.000 0.974 3 G HN 0.457 nan 8.290 nan 0.000 0.483 4 L N -0.657 120.493 121.223 -0.121 0.000 2.335 4 L HA 0.730 5.070 4.340 0.000 0.000 0.268 4 L C 0.228 177.098 176.870 0.000 0.000 1.016 4 L CA -1.008 53.713 54.840 -0.197 0.000 0.805 4 L CB 1.880 43.779 42.059 -0.267 0.000 1.311 4 L HN 0.262 nan 8.230 nan 0.000 0.456 5 V N -0.402 119.443 119.914 -0.116 0.000 2.769 5 V HA 0.971 5.091 4.120 0.000 0.000 0.312 5 V C 0.198 176.125 176.094 -0.278 0.000 1.061 5 V CA -0.230 61.905 62.300 -0.275 0.000 0.931 5 V CB 1.518 32.939 31.823 -0.670 0.000 1.010 5 V HN 0.892 nan 8.190 nan 0.000 0.433 6 G N 2.506 111.147 108.800 -0.266 0.000 2.706 6 G HA2 0.622 4.582 3.960 0.000 0.000 0.307 6 G HA3 0.622 4.582 3.960 0.000 0.000 0.307 6 G C -1.743 173.072 174.900 -0.143 0.000 1.307 6 G CA -0.597 44.392 45.100 -0.184 0.000 0.790 6 G HN 0.579 nan 8.290 nan 0.000 0.503 7 K N 0.053 120.395 120.400 -0.097 0.000 2.375 7 K HA 0.460 4.780 4.320 0.000 0.000 0.249 7 K C -0.965 175.604 176.600 -0.052 0.000 0.942 7 K CA -0.761 55.487 56.287 -0.064 0.000 0.806 7 K CB 2.095 34.566 32.500 -0.048 0.000 1.227 7 K HN 0.363 nan 8.250 nan 0.000 0.430 8 K N 4.210 124.587 120.400 -0.038 0.000 2.231 8 K HA 0.075 4.395 4.320 0.000 0.000 0.275 8 K C 0.748 177.331 176.600 -0.029 0.000 1.105 8 K CA -0.219 56.048 56.287 -0.033 0.000 0.931 8 K CB 0.795 33.279 32.500 -0.027 0.000 1.296 8 K HN 0.524 nan 8.250 nan 0.000 0.446 9 V N 2.321 122.216 119.914 -0.032 0.000 2.331 9 V HA 0.238 4.358 4.120 0.000 0.000 0.242 9 V C 0.672 176.749 176.094 -0.027 0.000 1.034 9 V CA 1.371 63.654 62.300 -0.029 0.000 1.027 9 V CB -0.922 30.882 31.823 -0.031 0.000 0.667 9 V HN 0.948 nan 8.190 nan 0.000 0.457 10 G N 0.354 109.136 108.800 -0.030 0.000 3.295 10 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 10 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 10 G C -0.577 174.305 174.900 -0.030 0.000 0.958 10 G CA -0.073 45.010 45.100 -0.029 0.000 0.787 10 G HN 1.868 nan 8.290 nan 0.000 0.523 11 M N 0.088 119.667 119.600 -0.034 0.000 4.044 11 M HA 0.079 4.559 4.480 0.000 0.000 0.157 11 M C 0.148 176.422 176.300 -0.044 0.000 1.532 11 M CA 1.741 57.019 55.300 -0.037 0.000 1.096 11 M CB -1.054 31.528 32.600 -0.030 0.000 1.346 11 M HN 2.119 nan 8.290 nan 0.000 0.193 12 T N 3.416 117.935 114.554 -0.058 0.000 2.676 12 T HA 0.740 5.090 4.350 0.000 0.000 0.308 12 T C -1.420 173.212 174.700 -0.113 0.000 1.740 12 T CA -0.787 61.266 62.100 -0.078 0.000 0.982 12 T CB 1.618 70.444 68.868 -0.070 0.000 1.724 12 T HN 0.847 nan 8.240 nan 0.000 0.497 13 R N 1.005 121.400 120.500 -0.174 0.000 2.854 13 R HA 0.876 5.216 4.340 0.000 0.000 0.271 13 R C -1.114 174.996 176.300 -0.317 0.000 0.996 13 R CA -1.025 54.914 56.100 -0.268 0.000 0.961 13 R CB 1.664 31.723 30.300 -0.401 0.000 1.182 13 R HN 0.780 nan 8.270 nan 0.000 0.479 14 I N 0.043 120.431 120.570 -0.304 0.000 2.497 14 I HA 0.391 4.561 4.170 0.000 0.000 0.284 14 I C -1.285 174.720 176.117 -0.186 0.000 1.060 14 I CA -0.972 60.187 61.300 -0.234 0.000 1.071 14 I CB 1.152 39.094 38.000 -0.096 0.000 1.216 14 I HN 0.541 nan 8.210 nan 0.000 0.442 15 F N 4.122 124.071 119.950 -0.001 0.000 2.539 15 F HA 0.381 4.908 4.527 0.000 0.000 0.340 15 F C 1.169 176.969 175.800 -0.000 0.000 1.185 15 F CA 0.401 58.401 58.000 -0.001 0.000 1.333 15 F CB 1.083 40.082 39.000 -0.001 0.000 1.152 15 F HN 0.595 nan 8.300 nan 0.000 0.602 16 T N 0.364 115.054 114.554 0.226 0.000 2.956 16 T HA 0.157 4.507 4.350 0.000 0.000 0.312 16 T C 0.596 175.342 174.700 0.078 0.000 1.151 16 T CA -0.716 61.452 62.100 0.113 0.000 1.024 16 T CB 1.407 70.321 68.868 0.077 0.000 1.140 16 T HN 0.718 nan 8.240 nan 0.000 0.473 17 E N 1.696 121.926 120.200 0.050 0.000 2.257 17 E HA -0.327 4.023 4.350 0.000 0.000 0.229 17 E C 1.266 177.879 176.600 0.022 0.000 1.089 17 E CA 2.784 59.200 56.400 0.028 0.000 0.947 17 E CB -0.186 29.527 29.700 0.021 0.000 0.808 17 E HN 0.921 nan 8.360 nan 0.000 0.471 18 D N -0.744 119.673 120.400 0.028 0.000 2.311 18 D HA -0.055 4.585 4.640 0.000 0.000 0.212 18 D C 1.034 177.349 176.300 0.024 0.000 0.972 18 D CA 1.102 55.116 54.000 0.024 0.000 0.887 18 D CB -0.505 40.312 40.800 0.028 0.000 0.915 18 D HN 0.320 nan 8.370 nan 0.000 0.497 19 G N -0.861 107.958 108.800 0.031 0.000 2.546 19 G HA2 0.001 3.961 3.960 0.000 0.000 0.285 19 G HA3 0.001 3.961 3.960 0.000 0.000 0.285 19 G C -0.413 174.526 174.900 0.065 0.000 1.105 19 G CA 0.006 45.120 45.100 0.024 0.000 1.189 19 G HN 0.502 nan 8.290 nan 0.000 0.534 20 V N 0.007 119.996 119.914 0.126 0.000 2.932 20 V HA 0.749 4.869 4.120 0.000 0.000 0.307 20 V C 0.122 176.337 176.094 0.202 0.000 1.147 20 V CA -0.272 62.108 62.300 0.134 0.000 0.951 20 V CB 2.258 34.127 31.823 0.077 0.000 1.031 20 V HN 0.848 nan 8.190 nan 0.000 0.426 21 S N 4.505 120.302 115.700 0.162 0.000 2.461 21 S HA 0.607 5.077 4.470 0.000 0.000 0.322 21 S C -0.451 174.134 174.600 -0.025 0.000 1.063 21 S CA -0.459 57.778 58.200 0.061 0.000 1.120 21 S CB -0.138 63.100 63.200 0.064 0.000 0.968 21 S HN 0.486 nan 8.310 nan 0.000 0.467 22 I N 7.055 127.591 120.570 -0.056 0.000 2.352 22 I HA 0.300 4.470 4.170 0.000 0.000 0.290 22 I C -2.207 173.854 176.117 -0.095 0.000 1.036 22 I CA -2.295 58.973 61.300 -0.054 0.000 1.336 22 I CB 1.049 39.028 38.000 -0.036 0.000 1.407 22 I HN 0.375 nan 8.210 nan 0.000 0.497 23 P HA 0.172 nan 4.420 nan 0.000 0.287 23 P C -0.535 176.730 177.300 -0.058 0.000 1.294 23 P CA -0.223 62.832 63.100 -0.075 0.000 0.776 23 P CB 1.040 32.710 31.700 -0.049 0.000 0.889 24 V N 0.976 120.851 119.914 -0.065 0.000 3.103 24 V HA 0.763 4.883 4.120 0.000 0.000 0.318 24 V C -0.349 175.720 176.094 -0.041 0.000 1.114 24 V CA -0.650 61.622 62.300 -0.047 0.000 1.020 24 V CB 1.956 33.750 31.823 -0.048 0.000 1.085 24 V HN 0.314 nan 8.190 nan 0.000 0.446 25 T N 1.783 116.318 114.554 -0.031 0.000 2.779 25 T HA 0.536 4.886 4.350 0.000 0.000 0.280 25 T C -0.359 174.322 174.700 -0.031 0.000 0.987 25 T CA -0.275 61.807 62.100 -0.029 0.000 0.966 25 T CB 1.301 70.156 68.868 -0.022 0.000 0.933 25 T HN 0.733 nan 8.240 nan 0.000 0.442 26 V N 5.710 125.603 119.914 -0.035 0.000 2.338 26 V HA 0.312 4.432 4.120 0.000 0.000 0.255 26 V C 0.263 176.333 176.094 -0.041 0.000 1.082 26 V CA -0.461 61.816 62.300 -0.038 0.000 0.951 26 V CB -0.615 31.186 31.823 -0.038 0.000 1.102 26 V HN 0.771 nan 8.190 nan 0.000 0.489 27 I N 3.843 124.385 120.570 -0.046 0.000 2.365 27 I HA 0.326 4.496 4.170 0.000 0.000 0.291 27 I C 0.594 176.667 176.117 -0.073 0.000 1.004 27 I CA -0.096 61.170 61.300 -0.056 0.000 1.311 27 I CB 1.304 39.270 38.000 -0.056 0.000 1.401 27 I HN 0.612 nan 8.210 nan 0.000 0.491 28 E N 5.953 126.108 120.200 -0.074 0.000 2.283 28 E HA 0.416 4.766 4.350 0.000 0.000 0.278 28 E C -1.364 175.171 176.600 -0.108 0.000 1.027 28 E CA -0.467 55.884 56.400 -0.081 0.000 0.843 28 E CB 1.426 31.088 29.700 -0.063 0.000 1.062 28 E HN 0.374 nan 8.360 nan 0.000 0.401 29 V N 5.256 125.096 119.914 -0.123 0.000 2.558 29 V HA 0.128 4.248 4.120 0.000 0.000 0.261 29 V C -0.713 175.301 176.094 -0.134 0.000 0.958 29 V CA -0.658 61.547 62.300 -0.157 0.000 0.852 29 V CB 0.943 32.625 31.823 -0.235 0.000 1.067 29 V HN 0.715 nan 8.190 nan 0.000 0.468 30 E N 2.322 122.461 120.200 -0.102 0.000 2.390 30 E HA 0.551 4.901 4.350 0.000 0.000 0.261 30 E C 0.758 177.309 176.600 -0.081 0.000 1.076 30 E CA -0.110 56.243 56.400 -0.077 0.000 0.905 30 E CB 0.940 30.609 29.700 -0.051 0.000 0.984 30 E HN 0.760 nan 8.360 nan 0.000 0.427 31 A N 3.205 125.986 122.820 -0.065 0.000 2.603 31 A HA -0.097 4.223 4.320 0.000 0.000 0.235 31 A C -0.266 177.293 177.584 -0.042 0.000 1.035 31 A CA 0.032 52.033 52.037 -0.059 0.000 0.755 31 A CB -0.169 18.809 19.000 -0.037 0.000 0.954 31 A HN 0.512 nan 8.150 nan 0.000 0.511 32 N N 1.519 120.188 118.700 -0.050 0.000 2.438 32 N HA 0.446 5.186 4.740 0.000 0.000 0.282 32 N C -0.447 175.072 175.510 0.015 0.000 1.037 32 N CA -0.120 52.926 53.050 -0.007 0.000 0.942 32 N CB 1.196 39.664 38.487 -0.032 0.000 1.136 32 N HN 0.592 nan 8.380 nan 0.000 0.481 33 R N 0.426 120.966 120.500 0.066 0.000 2.338 33 R HA 0.410 4.750 4.340 0.000 0.000 0.317 33 R C -0.286 176.072 176.300 0.098 0.000 0.968 33 R CA -1.013 55.129 56.100 0.070 0.000 0.849 33 R CB 1.196 31.548 30.300 0.086 0.000 1.128 33 R HN 0.383 nan 8.270 nan 0.000 0.448 34 V N 0.179 120.132 119.914 0.065 0.000 2.572 34 V HA 0.179 4.299 4.120 0.000 0.000 0.291 34 V C 0.999 177.155 176.094 0.103 0.000 1.039 34 V CA 0.029 62.374 62.300 0.076 0.000 1.055 34 V CB 1.207 33.046 31.823 0.025 0.000 0.969 34 V HN 1.018 nan 8.190 nan 0.000 0.482 35 T N 0.310 114.931 114.554 0.111 0.000 3.044 35 T HA 0.349 4.699 4.350 0.000 0.000 0.260 35 T C 0.317 175.115 174.700 0.164 0.000 1.019 35 T CA 0.300 62.474 62.100 0.122 0.000 0.921 35 T CB -0.013 68.867 68.868 0.020 0.000 1.053 35 T HN 0.918 nan 8.240 nan 0.000 0.533 36 Q N -0.066 119.806 119.800 0.119 0.000 2.686 36 Q HA 0.507 4.847 4.340 0.000 0.000 0.266 36 Q C -2.579 173.453 176.000 0.054 0.000 0.965 36 Q CA -0.645 55.215 55.803 0.096 0.000 0.894 36 Q CB 2.232 31.049 28.738 0.132 0.000 1.583 36 Q HN 0.148 nan 8.270 nan 0.000 0.405 37 V N 3.392 123.319 119.914 0.022 0.000 2.577 37 V HA 0.510 4.630 4.120 0.000 0.000 0.303 37 V C -1.089 174.978 176.094 -0.045 0.000 1.042 37 V CA -0.658 61.641 62.300 -0.002 0.000 0.872 37 V CB 1.881 33.711 31.823 0.012 0.000 0.998 37 V HN 0.670 nan 8.190 nan 0.000 0.423 38 K N 3.194 123.530 120.400 -0.107 0.000 2.207 38 K HA 0.771 5.091 4.320 0.000 0.000 0.255 38 K C -1.197 175.289 176.600 -0.190 0.000 0.941 38 K CA -0.834 55.342 56.287 -0.185 0.000 0.825 38 K CB 2.827 35.123 32.500 -0.340 0.000 1.119 38 K HN 0.584 nan 8.250 nan 0.000 0.430 39 D N 2.227 122.541 120.400 -0.142 0.000 2.581 39 D HA 0.144 4.784 4.640 0.000 0.000 0.232 39 D C 0.944 177.198 176.300 -0.076 0.000 1.143 39 D CA -0.651 53.291 54.000 -0.096 0.000 0.881 39 D CB 1.809 42.583 40.800 -0.044 0.000 1.500 39 D HN 0.393 nan 8.370 nan 0.000 0.458 40 L N 2.482 123.683 121.223 -0.037 0.000 2.054 40 L HA -0.254 4.086 4.340 0.000 0.000 0.220 40 L C 2.655 179.521 176.870 -0.007 0.000 1.081 40 L CA 2.588 57.425 54.840 -0.005 0.000 0.780 40 L CB -1.358 40.710 42.059 0.014 0.000 0.893 40 L HN 0.577 nan 8.230 nan 0.000 0.438 41 A N -0.012 122.801 122.820 -0.011 0.000 1.852 41 A HA -0.324 3.996 4.320 0.000 0.000 0.217 41 A C 1.737 179.314 177.584 -0.013 0.000 1.215 41 A CA 2.166 54.198 52.037 -0.008 0.000 0.641 41 A CB -1.187 17.808 19.000 -0.009 0.000 0.838 41 A HN 0.555 nan 8.150 nan 0.000 0.450 42 N N 0.750 119.435 118.700 -0.025 0.000 3.027 42 N HA 0.226 4.966 4.740 0.000 0.000 0.309 42 N C -0.910 174.580 175.510 -0.032 0.000 1.222 42 N CA 0.212 53.244 53.050 -0.030 0.000 1.187 42 N CB -0.747 37.716 38.487 -0.039 0.000 1.458 42 N HN 0.408 nan 8.380 nan 0.000 0.535 43 D N 0.146 120.540 120.400 -0.010 0.000 5.025 43 D HA -0.152 4.488 4.640 0.000 0.000 0.138 43 D C 0.985 177.301 176.300 0.027 0.000 1.367 43 D CA 2.240 56.249 54.000 0.014 0.000 1.098 43 D CB 0.014 40.830 40.800 0.026 0.000 0.789 43 D HN 0.781 nan 8.370 nan 0.000 0.401 44 G N 0.774 109.625 108.800 0.086 0.000 2.709 44 G HA2 -0.032 3.929 3.960 0.000 0.000 0.228 44 G HA3 -0.032 3.929 3.960 0.000 0.000 0.228 44 G C -0.371 174.681 174.900 0.253 0.000 1.215 44 G CA 0.252 45.490 45.100 0.230 0.000 1.003 44 G HN 1.038 nan 8.290 nan 0.000 0.584 45 Y N 0.864 121.172 120.300 0.013 0.000 2.679 45 Y HA 0.896 5.446 4.550 0.000 0.000 0.331 45 Y C 0.693 176.606 175.900 0.022 0.000 1.183 45 Y CA -1.139 56.971 58.100 0.017 0.000 1.290 45 Y CB 0.210 38.681 38.460 0.018 0.000 1.489 45 Y HN 0.924 nan 8.280 nan 0.000 0.583 46 R N 1.059 121.597 120.500 0.064 0.000 2.480 46 R HA 0.946 5.286 4.340 0.000 0.000 0.306 46 R C -1.618 174.698 176.300 0.025 0.000 0.958 46 R CA -0.727 55.346 56.100 -0.045 0.000 0.861 46 R CB 1.709 32.009 30.300 0.001 0.000 1.171 46 R HN 1.106 nan 8.270 nan 0.000 0.445 47 A N 3.779 126.573 122.820 -0.044 0.000 2.586 47 A HA 0.565 4.885 4.320 0.000 0.000 0.290 47 A C -1.104 176.507 177.584 0.044 0.000 1.086 47 A CA -1.071 51.010 52.037 0.073 0.000 0.665 47 A CB 1.270 20.396 19.000 0.210 0.000 1.279 47 A HN 0.893 nan 8.150 nan 0.000 0.423 48 I N -1.713 118.927 120.570 0.117 0.000 2.562 48 I HA 0.763 4.933 4.170 0.000 0.000 0.301 48 I C -0.409 175.820 176.117 0.187 0.000 1.003 48 I CA -0.635 60.730 61.300 0.109 0.000 1.127 48 I CB 1.944 39.994 38.000 0.082 0.000 1.304 48 I HN 0.779 nan 8.210 nan 0.000 0.446 49 Q N 5.511 125.400 119.800 0.149 0.000 2.316 49 Q HA 0.694 5.034 4.340 0.000 0.000 0.264 49 Q C -1.385 174.724 176.000 0.181 0.000 0.987 49 Q CA -0.748 55.157 55.803 0.170 0.000 0.852 49 Q CB 2.245 31.040 28.738 0.094 0.000 1.287 49 Q HN 0.810 nan 8.270 nan 0.000 0.448 50 V N 0.125 120.204 119.914 0.275 0.000 3.102 50 V HA 0.865 4.985 4.120 0.000 0.000 0.312 50 V C -0.823 175.500 176.094 0.383 0.000 1.135 50 V CA -0.508 61.960 62.300 0.279 0.000 1.022 50 V CB 1.874 33.862 31.823 0.274 0.000 1.056 50 V HN 0.812 nan 8.190 nan 0.000 0.436 51 T N -0.222 114.542 114.554 0.350 0.000 2.903 51 T HA 0.590 4.940 4.350 0.000 0.000 0.299 51 T C 0.006 174.905 174.700 0.330 0.000 1.093 51 T CA 0.477 62.857 62.100 0.467 0.000 1.002 51 T CB 2.116 71.227 68.868 0.404 0.000 1.127 51 T HN 1.184 nan 8.240 nan 0.000 0.488 52 T N 1.666 116.418 114.554 0.330 0.000 2.986 52 T HA 0.386 4.737 4.350 0.000 0.000 0.264 52 T C 1.193 175.952 174.700 0.098 0.000 0.964 52 T CA 0.894 63.071 62.100 0.127 0.000 0.895 52 T CB -0.484 68.382 68.868 -0.003 0.000 1.163 52 T HN 0.735 nan 8.240 nan 0.000 0.517 53 G N 1.514 110.408 108.800 0.156 0.000 3.078 53 G HA2 0.544 4.504 3.960 0.000 0.000 0.163 53 G HA3 0.544 4.504 3.960 0.000 0.000 0.163 53 G C 0.057 174.971 174.900 0.022 0.000 1.894 53 G CA 0.324 45.480 45.100 0.093 0.000 0.951 53 G HN 1.213 nan 8.290 nan 0.000 0.446 54 A N -1.553 121.261 122.820 -0.010 0.000 0.850 54 A HA 0.464 4.784 4.320 0.000 0.000 0.191 54 A C -0.706 176.849 177.584 -0.049 0.000 0.826 54 A CA -0.266 51.739 52.037 -0.053 0.000 0.488 54 A CB -0.536 18.444 19.000 -0.034 0.000 0.475 54 A HN 0.639 nan 8.150 nan 0.000 0.325 55 K N 1.820 122.167 120.400 -0.088 0.000 2.318 55 K HA 0.539 4.859 4.320 0.000 0.000 0.249 55 K C -0.332 176.232 176.600 -0.059 0.000 0.942 55 K CA -0.822 55.428 56.287 -0.062 0.000 0.808 55 K CB 1.306 33.765 32.500 -0.069 0.000 1.189 55 K HN 0.656 nan 8.250 nan 0.000 0.428 56 K N 2.026 122.406 120.400 -0.033 0.000 2.436 56 K HA -0.014 4.306 4.320 0.000 0.000 0.282 56 K C 0.898 177.482 176.600 -0.028 0.000 1.044 56 K CA 0.155 56.426 56.287 -0.026 0.000 1.028 56 K CB 0.836 33.328 32.500 -0.013 0.000 0.919 56 K HN 0.753 nan 8.250 nan 0.000 0.474 57 A N 3.981 126.784 122.820 -0.030 0.000 1.997 57 A HA -0.278 4.042 4.320 0.000 0.000 0.221 57 A C 1.619 179.198 177.584 -0.009 0.000 1.172 57 A CA 2.344 54.367 52.037 -0.024 0.000 0.645 57 A CB -0.667 18.322 19.000 -0.020 0.000 0.813 57 A HN 0.953 nan 8.150 nan 0.000 0.454 58 N N -2.160 116.536 118.700 -0.006 0.000 2.461 58 N HA -0.019 4.721 4.740 0.000 0.000 0.188 58 N C 1.273 176.786 175.510 0.004 0.000 1.134 58 N CA 0.533 53.583 53.050 0.000 0.000 0.878 58 N CB 0.072 38.559 38.487 -0.001 0.000 0.972 58 N HN 0.363 nan 8.380 nan 0.000 0.456 59 R N -0.425 120.077 120.500 0.003 0.000 2.419 59 R HA 0.247 4.587 4.340 0.000 0.000 0.235 59 R C -0.343 175.968 176.300 0.018 0.000 0.899 59 R CA -0.165 55.940 56.100 0.008 0.000 1.048 59 R CB 0.314 30.616 30.300 0.005 0.000 1.182 59 R HN 0.162 nan 8.270 nan 0.000 0.544 60 V N 3.514 123.439 119.914 0.018 0.000 2.521 60 V HA 0.064 4.185 4.120 0.000 0.000 0.286 60 V C 0.503 176.629 176.094 0.052 0.000 1.034 60 V CA 0.276 62.604 62.300 0.047 0.000 1.045 60 V CB 1.230 33.069 31.823 0.027 0.000 0.974 60 V HN 0.399 nan 8.190 nan 0.000 0.480 61 T N 4.227 118.820 114.554 0.065 0.000 2.912 61 T HA 0.383 4.733 4.350 0.000 0.000 0.280 61 T C 1.188 175.922 174.700 0.058 0.000 0.989 61 T CA -0.691 61.438 62.100 0.048 0.000 0.995 61 T CB 1.215 70.104 68.868 0.034 0.000 1.077 61 T HN 0.529 nan 8.240 nan 0.000 0.531 62 K N 0.842 121.267 120.400 0.041 0.000 2.034 62 K HA -0.086 4.234 4.320 0.000 0.000 0.214 62 K C -0.586 176.045 176.600 0.051 0.000 1.051 62 K CA 1.868 58.180 56.287 0.041 0.000 0.931 62 K CB -1.736 30.780 32.500 0.027 0.000 0.715 62 K HN 0.511 nan 8.250 nan 0.000 0.446 63 P HA -0.082 nan 4.420 nan 0.000 0.214 63 P C 0.981 178.317 177.300 0.061 0.000 1.162 63 P CA 1.194 64.317 63.100 0.038 0.000 0.874 63 P CB -0.054 31.658 31.700 0.020 0.000 0.784 64 E N -0.102 120.138 120.200 0.066 0.000 2.219 64 E HA -0.203 4.147 4.350 0.000 0.000 0.198 64 E C 1.979 178.726 176.600 0.244 0.000 0.998 64 E CA 1.265 57.713 56.400 0.079 0.000 0.818 64 E CB -0.595 29.200 29.700 0.159 0.000 0.741 64 E HN 0.201 nan 8.360 nan 0.000 0.477 65 A N 1.226 124.178 122.820 0.220 0.000 1.873 65 A HA -0.051 4.269 4.320 0.000 0.000 0.215 65 A C 2.478 180.185 177.584 0.204 0.000 1.186 65 A CA 1.541 53.722 52.037 0.241 0.000 0.616 65 A CB -1.095 17.985 19.000 0.133 0.000 0.823 65 A HN 0.358 nan 8.150 nan 0.000 0.442 66 G N -1.419 107.455 108.800 0.124 0.000 2.418 66 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 66 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 66 G C 1.628 176.578 174.900 0.084 0.000 1.158 66 G CA 1.262 46.410 45.100 0.080 0.000 0.771 66 G HN 0.628 nan 8.290 nan 0.000 0.545 67 H N 0.527 119.570 119.070 -0.046 0.000 2.267 67 H HA -0.061 4.495 4.556 0.000 0.000 0.297 67 H C 2.391 177.656 175.328 -0.105 0.000 1.080 67 H CA 1.574 57.538 56.048 -0.140 0.000 1.278 67 H CB -0.646 28.927 29.762 -0.314 0.000 1.365 67 H HN 0.386 nan 8.280 nan 0.000 0.489 68 F N 0.637 120.723 119.950 0.228 0.000 2.095 68 F HA -0.225 4.302 4.527 0.000 0.000 0.298 68 F C 3.001 178.865 175.800 0.106 0.000 1.104 68 F CA 1.076 59.154 58.000 0.129 0.000 1.232 68 F CB -0.583 38.447 39.000 0.050 0.000 0.987 68 F HN 0.279 nan 8.300 nan 0.000 0.475 69 A N 0.079 123.060 122.820 0.269 0.000 1.881 69 A HA -0.301 4.019 4.320 0.000 0.000 0.219 69 A C 1.382 179.038 177.584 0.120 0.000 1.215 69 A CA 1.503 53.633 52.037 0.155 0.000 0.648 69 A CB -1.004 18.060 19.000 0.107 0.000 0.832 69 A HN 0.280 nan 8.150 nan 0.000 0.455 70 K N 0.188 120.644 120.400 0.093 0.000 2.395 70 K HA 0.373 4.693 4.320 0.000 0.000 0.283 70 K C -0.046 176.611 176.600 0.094 0.000 1.068 70 K CA 0.530 56.852 56.287 0.057 0.000 1.039 70 K CB -0.695 31.801 32.500 -0.007 0.000 0.924 70 K HN 1.569 nan 8.250 nan 0.000 0.468 71 A N 2.846 125.718 122.820 0.086 0.000 2.435 71 A HA -0.006 4.314 4.320 0.000 0.000 0.686 71 A C 0.390 178.044 177.584 0.118 0.000 0.138 71 A CA -0.290 51.807 52.037 0.100 0.000 0.024 71 A CB -1.575 17.492 19.000 0.112 0.000 3.974 71 A HN 1.163 nan 8.150 nan 0.000 0.548 72 G N 1.275 110.136 108.800 0.102 0.000 2.249 72 G HA2 0.414 4.374 3.960 0.000 0.000 0.281 72 G HA3 0.414 4.374 3.960 0.000 0.000 0.281 72 G C 1.281 176.254 174.900 0.121 0.000 0.862 72 G CA 1.023 46.179 45.100 0.094 0.000 1.237 72 G HN 2.298 nan 8.290 nan 0.000 0.340 73 V N 1.929 121.916 119.914 0.123 0.000 2.309 73 V HA -0.221 3.899 4.120 0.000 0.000 0.223 73 V C 1.453 177.563 176.094 0.027 0.000 0.953 73 V CA 1.808 64.189 62.300 0.135 0.000 1.012 73 V CB -1.194 30.668 31.823 0.064 0.000 0.669 73 V HN 0.964 nan 8.190 nan 0.000 0.504 74 E N 0.149 120.303 120.200 -0.076 0.000 2.252 74 E HA -0.223 4.127 4.350 0.000 0.000 0.218 74 E C 0.371 176.756 176.600 -0.357 0.000 1.253 74 E CA -0.004 56.312 56.400 -0.140 0.000 0.705 74 E CB -1.399 28.271 29.700 -0.050 0.000 1.172 74 E HN 1.464 nan 8.360 nan 0.000 0.369 75 A N 0.992 123.391 122.820 -0.701 0.000 2.592 75 A HA 0.294 4.614 4.320 0.000 0.000 0.250 75 A C 0.823 177.956 177.584 -0.751 0.000 1.017 75 A CA 1.212 52.328 52.037 -1.534 0.000 0.794 75 A CB 0.259 18.638 19.000 -1.034 0.000 0.917 75 A HN 0.524 nan 8.150 nan 0.000 0.515 76 G N 1.163 109.629 108.800 -0.557 0.000 2.511 76 G HA2 0.469 4.429 3.960 0.000 0.000 0.318 76 G HA3 0.469 4.429 3.960 0.000 0.000 0.318 76 G C 0.745 175.695 174.900 0.083 0.000 1.210 76 G CA -0.405 44.653 45.100 -0.071 0.000 0.969 76 G HN 0.865 nan 8.290 nan 0.000 0.484 77 R N -0.473 120.108 120.500 0.135 0.000 2.265 77 R HA -0.216 4.124 4.340 0.000 0.000 0.256 77 R C 1.262 177.646 176.300 0.141 0.000 1.120 77 R CA 2.623 58.833 56.100 0.184 0.000 0.956 77 R CB -0.311 30.180 30.300 0.318 0.000 0.925 77 R HN 0.838 nan 8.270 nan 0.000 0.448 78 G N -2.972 105.886 108.800 0.095 0.000 2.428 78 G HA2 0.441 4.401 3.960 0.000 0.000 0.305 78 G HA3 0.441 4.401 3.960 0.000 0.000 0.305 78 G C -1.920 172.627 174.900 -0.590 0.000 1.260 78 G CA -0.895 44.005 45.100 -0.332 0.000 0.853 78 G HN 0.070 nan 8.290 nan 0.000 0.480 79 L N -0.509 120.099 121.223 -1.025 0.000 2.354 79 L HA 0.845 5.186 4.340 0.000 0.000 0.264 79 L C -0.906 175.359 176.870 -1.010 0.000 1.008 79 L CA -0.538 53.903 54.840 -0.665 0.000 0.819 79 L CB 2.307 44.124 42.059 -0.403 0.000 1.339 79 L HN 0.603 nan 8.230 nan 0.000 0.420 80 W N 0.284 121.591 121.300 0.011 0.000 3.217 80 W HA 0.469 5.129 4.660 0.000 0.000 0.323 80 W C -0.703 175.788 176.519 -0.047 0.000 1.216 80 W CA -0.506 56.807 57.345 -0.053 0.000 1.194 80 W CB 2.038 31.454 29.460 -0.072 0.000 1.397 80 W HN 0.459 nan 8.180 nan 0.000 0.537 81 E N 0.730 120.957 120.200 0.044 0.000 2.250 81 E HA 0.677 5.027 4.350 0.000 0.000 0.265 81 E C -1.507 174.971 176.600 -0.203 0.000 1.033 81 E CA -0.745 55.687 56.400 0.053 0.000 0.888 81 E CB 1.911 31.664 29.700 0.089 0.000 1.151 81 E HN 0.147 nan 8.360 nan 0.000 0.412 82 F N 0.210 120.244 119.950 0.141 0.000 2.596 82 F HA 0.330 4.857 4.527 0.000 0.000 0.311 82 F C 0.105 175.972 175.800 0.111 0.000 1.116 82 F CA -1.091 56.976 58.000 0.112 0.000 0.957 82 F CB 1.473 40.526 39.000 0.088 0.000 1.250 82 F HN 0.040 nan 8.300 nan 0.000 0.444 83 R N 2.753 123.417 120.500 0.272 0.000 2.410 83 R HA 0.595 4.935 4.340 0.000 0.000 0.288 83 R C -0.546 175.856 176.300 0.169 0.000 1.051 83 R CA -0.489 55.738 56.100 0.212 0.000 1.021 83 R CB 1.136 31.532 30.300 0.159 0.000 1.032 83 R HN 0.640 nan 8.270 nan 0.000 0.481 84 L N 0.535 121.837 121.223 0.132 0.000 2.440 84 L HA 0.686 5.026 4.340 0.000 0.000 0.262 84 L C 0.213 177.124 176.870 0.068 0.000 1.072 84 L CA -0.773 54.118 54.840 0.084 0.000 0.798 84 L CB 1.079 43.175 42.059 0.061 0.000 1.307 84 L HN 0.661 nan 8.230 nan 0.000 0.475 85 A N 0.571 123.418 122.820 0.046 0.000 2.913 85 A HA 0.450 4.770 4.320 0.000 0.000 0.284 85 A C -0.446 177.154 177.584 0.027 0.000 1.273 85 A CA -0.345 51.715 52.037 0.038 0.000 0.899 85 A CB 0.217 19.238 19.000 0.035 0.000 1.444 85 A HN 0.644 nan 8.150 nan 0.000 0.586 86 E N -1.215 119.002 120.200 0.027 0.000 3.303 86 E HA -0.162 4.188 4.350 0.000 0.000 0.302 86 E C 0.349 176.962 176.600 0.022 0.000 0.902 86 E CA 1.403 57.817 56.400 0.023 0.000 1.042 86 E CB -1.835 27.877 29.700 0.020 0.000 1.528 86 E HN 1.651 nan 8.360 nan 0.000 0.424 87 G N 0.102 108.915 108.800 0.021 0.000 2.495 87 G HA2 0.579 4.539 3.960 0.000 0.000 0.318 87 G HA3 0.579 4.539 3.960 0.000 0.000 0.318 87 G C -0.163 174.748 174.900 0.018 0.000 1.257 87 G CA -0.566 44.545 45.100 0.018 0.000 0.962 87 G HN -0.114 nan 8.290 nan 0.000 0.483 88 E N 0.273 120.490 120.200 0.028 0.000 2.254 88 E HA 0.583 4.933 4.350 0.000 0.000 0.261 88 E C -0.820 175.771 176.600 -0.016 0.000 1.051 88 E CA -0.523 55.901 56.400 0.040 0.000 0.902 88 E CB 2.484 32.244 29.700 0.100 0.000 1.168 88 E HN 0.522 nan 8.360 nan 0.000 0.423 89 E N 0.296 120.477 120.200 -0.032 0.000 2.397 89 E HA 0.231 4.581 4.350 0.000 0.000 0.293 89 E C -1.610 174.909 176.600 -0.135 0.000 0.930 89 E CA -0.359 55.898 56.400 -0.238 0.000 0.793 89 E CB 0.792 30.379 29.700 -0.188 0.000 1.259 89 E HN 0.291 nan 8.360 nan 0.000 0.406 90 F N 1.169 121.130 119.950 0.018 0.000 2.411 90 F HA 0.338 4.865 4.527 0.000 0.000 0.350 90 F C 1.610 177.426 175.800 0.027 0.000 1.114 90 F CA -1.025 56.986 58.000 0.019 0.000 1.135 90 F CB 1.045 40.055 39.000 0.015 0.000 1.120 90 F HN 0.380 nan 8.300 nan 0.000 0.495 91 T N 1.187 115.830 114.554 0.149 0.000 3.139 91 T HA -0.061 4.289 4.350 0.000 0.000 0.267 91 T C 0.840 175.615 174.700 0.124 0.000 1.164 91 T CA 0.386 62.545 62.100 0.098 0.000 1.075 91 T CB -0.827 68.092 68.868 0.085 0.000 0.904 91 T HN 0.457 nan 8.240 nan 0.000 0.540 92 V N 2.163 122.194 119.914 0.195 0.000 2.428 92 V HA 0.166 4.286 4.120 0.000 0.000 0.297 92 V C 1.832 178.016 176.094 0.150 0.000 1.731 92 V CA 0.303 62.717 62.300 0.191 0.000 1.687 92 V CB -2.084 29.908 31.823 0.281 0.000 1.394 92 V HN 0.687 nan 8.190 nan 0.000 0.474 93 G N 1.662 110.526 108.800 0.107 0.000 2.467 93 G HA2 -0.414 3.546 3.960 0.000 0.000 0.302 93 G HA3 -0.414 3.546 3.960 0.000 0.000 0.302 93 G C 0.932 175.862 174.900 0.050 0.000 0.930 93 G CA 1.117 46.265 45.100 0.081 0.000 1.008 93 G HN 0.721 nan 8.290 nan 0.000 0.512 94 Q N -0.421 119.383 119.800 0.007 0.000 2.274 94 Q HA -0.217 4.123 4.340 0.000 0.000 0.217 94 Q C 1.206 177.185 176.000 -0.035 0.000 1.008 94 Q CA 1.571 57.331 55.803 -0.072 0.000 0.925 94 Q CB -0.174 28.324 28.738 -0.401 0.000 0.957 94 Q HN 0.963 nan 8.270 nan 0.000 0.416 95 S N -0.870 114.812 115.700 -0.030 0.000 3.576 95 S HA -0.134 4.336 4.470 0.000 0.000 0.658 95 S C -0.714 173.858 174.600 -0.047 0.000 0.560 95 S CA 0.286 58.475 58.200 -0.019 0.000 1.438 95 S CB -1.000 62.203 63.200 0.005 0.000 0.937 95 S HN 0.415 nan 8.310 nan 0.000 0.998 96 I N 3.272 123.803 120.570 -0.064 0.000 2.304 96 I HA 0.393 4.563 4.170 0.000 0.000 0.291 96 I C 0.748 176.812 176.117 -0.088 0.000 1.018 96 I CA -0.140 61.109 61.300 -0.084 0.000 1.260 96 I CB 1.674 39.608 38.000 -0.110 0.000 1.390 96 I HN 0.552 nan 8.210 nan 0.000 0.475 97 S N 4.471 120.122 115.700 -0.081 0.000 2.646 97 S HA 0.303 4.773 4.470 0.000 0.000 0.273 97 S C 1.198 175.712 174.600 -0.144 0.000 1.168 97 S CA -0.580 57.563 58.200 -0.095 0.000 1.013 97 S CB 1.270 64.430 63.200 -0.066 0.000 1.098 97 S HN 0.391 nan 8.310 nan 0.000 0.544 98 V N 1.960 121.772 119.914 -0.169 0.000 2.951 98 V HA -0.026 4.094 4.120 0.000 0.000 0.255 98 V C 2.173 178.164 176.094 -0.173 0.000 1.088 98 V CA 1.487 63.629 62.300 -0.263 0.000 1.109 98 V CB -1.816 29.852 31.823 -0.258 0.000 0.724 98 V HN 0.999 nan 8.190 nan 0.000 0.471 99 E N 1.260 121.405 120.200 -0.091 0.000 2.722 99 E HA -0.468 3.882 4.350 0.000 0.000 0.245 99 E C 1.912 178.517 176.600 0.008 0.000 1.004 99 E CA 2.409 58.787 56.400 -0.036 0.000 1.405 99 E CB -1.350 28.331 29.700 -0.031 0.000 1.325 99 E HN 0.444 nan 8.360 nan 0.000 0.479 100 L N 0.456 121.692 121.223 0.022 0.000 2.054 100 L HA -0.190 4.150 4.340 0.000 0.000 0.220 100 L C 2.218 179.290 176.870 0.336 0.000 1.081 100 L CA 2.071 57.001 54.840 0.151 0.000 0.780 100 L CB -0.602 41.561 42.059 0.174 0.000 0.893 100 L HN 0.316 nan 8.230 nan 0.000 0.438 101 F N -0.472 119.446 119.950 -0.053 0.000 2.692 101 F HA 0.348 4.875 4.527 0.000 0.000 0.303 101 F C 2.108 177.889 175.800 -0.032 0.000 1.114 101 F CA -0.178 57.796 58.000 -0.043 0.000 1.361 101 F CB -1.941 37.033 39.000 -0.043 0.000 1.063 101 F HN 0.159 nan 8.300 nan 0.000 0.550 102 A N 0.429 123.338 122.820 0.149 0.000 1.869 102 A HA -0.299 4.021 4.320 0.000 0.000 0.218 102 A C 2.109 179.728 177.584 0.059 0.000 1.203 102 A CA 2.396 54.478 52.037 0.074 0.000 0.638 102 A CB -0.954 18.071 19.000 0.042 0.000 0.831 102 A HN 0.347 nan 8.150 nan 0.000 0.450 103 D N -0.534 119.893 120.400 0.045 0.000 1.971 103 D HA -0.049 4.591 4.640 0.000 0.000 0.253 103 D C 0.526 176.838 176.300 0.020 0.000 1.019 103 D CA 1.551 55.565 54.000 0.023 0.000 0.947 103 D CB -0.835 39.970 40.800 0.008 0.000 1.256 103 D HN 0.500 nan 8.370 nan 0.000 0.493 104 V N 0.858 120.766 119.914 -0.010 0.000 4.492 104 V HA -0.224 3.896 4.120 0.000 0.000 0.478 104 V C 1.145 177.225 176.094 -0.023 0.000 0.803 104 V CA 1.143 63.411 62.300 -0.053 0.000 1.847 104 V CB -0.783 30.950 31.823 -0.150 0.000 2.145 104 V HN 0.497 nan 8.190 nan 0.000 0.499 105 K N 4.065 124.447 120.400 -0.031 0.000 2.352 105 K HA 0.109 4.429 4.320 0.000 0.000 0.194 105 K C 1.241 177.827 176.600 -0.023 0.000 1.038 105 K CA 0.894 57.172 56.287 -0.015 0.000 1.023 105 K CB 0.215 32.707 32.500 -0.013 0.000 0.840 105 K HN 0.752 nan 8.250 nan 0.000 0.519 106 K N -0.476 119.893 120.400 -0.052 0.000 2.465 106 K HA 0.302 4.622 4.320 0.000 0.000 0.176 106 K C -0.258 176.305 176.600 -0.060 0.000 1.104 106 K CA 0.272 56.523 56.287 -0.060 0.000 1.160 106 K CB -0.322 32.129 32.500 -0.082 0.000 1.607 106 K HN -0.245 nan 8.250 nan 0.000 0.469 107 V N 1.543 121.392 119.914 -0.109 0.000 3.207 107 V HA -0.145 3.975 4.120 0.000 0.000 0.463 107 V C -0.561 175.518 176.094 -0.025 0.000 0.682 107 V CA 0.349 62.599 62.300 -0.083 0.000 2.002 107 V CB -0.281 31.552 31.823 0.016 0.000 2.468 107 V HN 0.662 nan 8.190 nan 0.000 0.496 108 D N 2.200 122.593 120.400 -0.013 0.000 2.566 108 D HA 0.367 5.008 4.640 0.000 0.000 0.253 108 D C 0.575 176.890 176.300 0.026 0.000 0.992 108 D CA 1.651 55.654 54.000 0.005 0.000 0.940 108 D CB 0.583 41.383 40.800 0.001 0.000 1.095 108 D HN 1.034 nan 8.370 nan 0.000 0.480 109 V N 1.300 121.243 119.914 0.048 0.000 3.434 109 V HA -0.164 3.956 4.120 0.000 0.000 0.459 109 V C -0.386 175.724 176.094 0.027 0.000 0.681 109 V CA 0.126 62.454 62.300 0.047 0.000 1.967 109 V CB -1.775 30.071 31.823 0.037 0.000 2.417 109 V HN 0.136 nan 8.190 nan 0.000 0.495 110 T N 3.596 118.166 114.554 0.026 0.000 2.925 110 T HA 0.917 5.267 4.350 0.000 0.000 0.285 110 T C 0.623 175.325 174.700 0.003 0.000 1.021 110 T CA 0.220 62.327 62.100 0.012 0.000 1.042 110 T CB 2.117 70.993 68.868 0.013 0.000 1.037 110 T HN 1.459 nan 8.240 nan 0.000 0.481 111 G N 0.300 109.102 108.800 0.003 0.000 2.588 111 G HA2 0.540 4.500 3.960 0.000 0.000 0.281 111 G HA3 0.540 4.500 3.960 0.000 0.000 0.281 111 G C -1.507 173.396 174.900 0.004 0.000 1.223 111 G CA -0.643 44.458 45.100 0.002 0.000 0.871 111 G HN 0.635 nan 8.290 nan 0.000 0.492 112 T N 1.701 116.255 114.554 0.000 0.000 3.009 112 T HA 0.534 4.884 4.350 0.000 0.000 0.346 112 T C 0.282 174.971 174.700 -0.018 0.000 1.092 112 T CA 0.083 62.180 62.100 -0.005 0.000 1.080 112 T CB 0.616 69.488 68.868 0.006 0.000 1.037 112 T HN 1.226 nan 8.240 nan 0.000 0.487 113 S N 2.894 118.577 115.700 -0.028 0.000 2.593 113 S HA 0.003 4.473 4.470 0.000 0.000 0.303 113 S C 0.558 175.129 174.600 -0.048 0.000 1.267 113 S CA -0.494 57.681 58.200 -0.041 0.000 1.047 113 S CB -0.013 63.154 63.200 -0.055 0.000 0.777 113 S HN 0.660 nan 8.310 nan 0.000 0.498 114 K N 2.020 122.390 120.400 -0.050 0.000 2.285 114 K HA 0.466 4.786 4.320 0.000 0.000 0.255 114 K C 0.524 177.074 176.600 -0.083 0.000 1.000 114 K CA 0.061 56.314 56.287 -0.057 0.000 0.887 114 K CB -0.517 31.952 32.500 -0.051 0.000 0.997 114 K HN 0.777 nan 8.250 nan 0.000 0.510 115 G N 0.751 109.496 108.800 -0.092 0.000 2.329 115 G HA2 0.252 4.212 3.960 0.000 0.000 0.309 115 G HA3 0.252 4.212 3.960 0.000 0.000 0.309 115 G C -0.098 174.684 174.900 -0.196 0.000 1.110 115 G CA -0.844 44.175 45.100 -0.135 0.000 0.923 115 G HN 0.442 nan 8.290 nan 0.000 0.430 116 K N 1.797 122.037 120.400 -0.268 0.000 2.334 116 K HA 0.180 4.500 4.320 0.000 0.000 0.195 116 K C 1.901 178.021 176.600 -0.799 0.000 1.045 116 K CA 0.698 56.757 56.287 -0.380 0.000 1.004 116 K CB 0.894 33.226 32.500 -0.281 0.000 0.837 116 K HN 0.951 nan 8.250 nan 0.000 0.510 117 G N 1.244 109.631 108.800 -0.688 0.000 2.383 117 G HA2 -0.365 3.595 3.960 0.000 0.000 0.229 117 G HA3 -0.365 3.595 3.960 0.000 0.000 0.229 117 G C 0.887 175.376 174.900 -0.684 0.000 1.089 117 G CA 0.571 45.154 45.100 -0.861 0.000 0.640 117 G HN 0.409 nan 8.290 nan 0.000 0.510 118 F N -3.501 116.417 119.950 -0.053 0.000 2.381 118 F HA 0.522 5.049 4.527 0.000 0.000 0.400 118 F C 2.185 177.947 175.800 -0.064 0.000 0.822 118 F CA 0.921 58.892 58.000 -0.048 0.000 0.926 118 F CB -0.753 38.228 39.000 -0.031 0.000 1.080 118 F HN 1.527 nan 8.300 nan 0.000 0.604 119 A N 1.505 124.540 122.820 0.358 0.000 1.520 119 A HA 0.088 4.408 4.320 0.000 0.000 0.366 119 A C 2.080 179.747 177.584 0.139 0.000 1.703 119 A CA 3.251 55.388 52.037 0.166 0.000 1.083 119 A CB -2.145 16.811 19.000 -0.074 0.000 1.474 119 A HN 2.637 nan 8.150 nan 0.000 0.718 120 G N -3.793 105.035 108.800 0.048 0.000 2.619 120 G HA2 0.457 4.417 3.960 0.000 0.000 0.686 120 G HA3 0.457 4.417 3.960 0.000 0.000 0.686 120 G C 0.211 175.083 174.900 -0.046 0.000 1.256 120 G CA 0.450 45.563 45.100 0.021 0.000 0.826 120 G HN 2.591 nan 8.290 nan 0.000 0.619 121 T N -1.074 113.438 114.554 -0.070 0.000 2.908 121 T HA 0.528 4.878 4.350 0.000 0.000 0.301 121 T C 1.310 175.983 174.700 -0.044 0.000 1.019 121 T CA 1.025 62.996 62.100 -0.215 0.000 1.152 121 T CB 1.554 70.166 68.868 -0.427 0.000 0.966 121 T HN 2.245 nan 8.240 nan 0.000 0.540 122 V N 1.209 121.130 119.914 0.011 0.000 0.412 122 V HA -0.175 3.945 4.120 0.000 0.000 0.092 122 V C 1.921 178.053 176.094 0.063 0.000 2.659 122 V CA 1.097 63.471 62.300 0.124 0.000 3.772 122 V CB -1.637 30.255 31.823 0.116 0.000 1.034 122 V HN 0.922 nan 8.190 nan 0.000 1.088 123 K N 0.550 120.950 120.400 0.000 0.000 2.067 123 K HA -0.020 4.300 4.320 0.000 0.000 0.203 123 K C 2.002 178.526 176.600 -0.126 0.000 1.048 123 K CA 1.574 57.838 56.287 -0.038 0.000 0.954 123 K CB 0.133 32.612 32.500 -0.035 0.000 0.737 123 K HN 0.428 nan 8.250 nan 0.000 0.444 124 R N -0.325 120.036 120.500 -0.230 0.000 2.070 124 R HA -0.125 4.215 4.340 0.000 0.000 0.232 124 R C 0.746 176.717 176.300 -0.549 0.000 1.138 124 R CA 2.214 58.001 56.100 -0.521 0.000 0.936 124 R CB -0.248 29.623 30.300 -0.715 0.000 0.839 124 R HN 0.318 nan 8.270 nan 0.000 0.429 125 W N 0.586 121.824 121.300 -0.104 0.000 2.926 125 W HA 0.383 5.043 4.660 0.000 0.000 0.419 125 W C -0.531 176.085 176.519 0.162 0.000 0.993 125 W CA -0.610 56.727 57.345 -0.013 0.000 2.025 125 W CB -0.119 29.255 29.460 -0.142 0.000 1.152 125 W HN 0.245 nan 8.180 nan 0.000 0.659 126 N N 0.495 119.356 118.700 0.268 0.000 2.701 126 N HA -0.266 4.474 4.740 0.000 0.000 0.250 126 N C -0.088 175.667 175.510 0.409 0.000 1.046 126 N CA 0.054 53.263 53.050 0.266 0.000 0.733 126 N CB -1.440 37.167 38.487 0.200 0.000 0.973 126 N HN 0.243 nan 8.380 nan 0.000 0.541 127 F N 0.582 120.627 119.950 0.158 0.000 2.586 127 F HA 0.060 4.588 4.527 0.000 0.000 0.344 127 F C 1.662 177.513 175.800 0.086 0.000 1.188 127 F CA -0.405 57.666 58.000 0.119 0.000 1.359 127 F CB 0.488 39.565 39.000 0.128 0.000 1.129 127 F HN -0.010 nan 8.300 nan 0.000 0.609 128 R N 0.356 120.955 120.500 0.165 0.000 2.573 128 R HA 0.360 4.700 4.340 0.000 0.000 0.272 128 R C -0.557 175.814 176.300 0.119 0.000 1.009 128 R CA -0.803 55.364 56.100 0.112 0.000 1.059 128 R CB 1.120 31.448 30.300 0.048 0.000 1.112 128 R HN 0.495 nan 8.270 nan 0.000 0.517 129 T N 1.873 116.490 114.554 0.105 0.000 2.910 129 T HA 0.103 4.453 4.350 0.000 0.000 0.293 129 T C 0.356 175.106 174.700 0.083 0.000 1.015 129 T CA -0.604 61.563 62.100 0.112 0.000 1.094 129 T CB 0.890 69.825 68.868 0.111 0.000 0.968 129 T HN 0.366 nan 8.240 nan 0.000 0.521 130 Q N 0.839 120.688 119.800 0.081 0.000 2.370 130 Q HA 0.188 4.528 4.340 0.000 0.000 0.186 130 Q C -0.504 175.527 176.000 0.053 0.000 1.093 130 Q CA -0.729 55.099 55.803 0.042 0.000 1.142 130 Q CB 0.317 29.060 28.738 0.009 0.000 1.175 130 Q HN 0.548 nan 8.270 nan 0.000 0.625 131 D N -0.243 120.174 120.400 0.028 0.000 2.417 131 D HA 0.130 4.770 4.640 0.000 0.000 0.250 131 D C 0.356 176.707 176.300 0.085 0.000 1.166 131 D CA 0.223 54.260 54.000 0.062 0.000 0.881 131 D CB 1.126 41.965 40.800 0.066 0.000 1.164 131 D HN 0.584 nan 8.370 nan 0.000 0.467 132 A N 2.703 125.621 122.820 0.164 0.000 1.898 132 A HA -0.053 4.267 4.320 0.000 0.000 0.216 132 A C 1.496 179.208 177.584 0.213 0.000 1.181 132 A CA 1.412 53.625 52.037 0.293 0.000 0.620 132 A CB -0.129 18.985 19.000 0.191 0.000 0.819 132 A HN 0.552 nan 8.150 nan 0.000 0.442 133 T N -4.148 110.481 114.554 0.126 0.000 2.664 133 T HA 0.402 4.752 4.350 0.000 0.000 0.232 133 T C 0.178 174.924 174.700 0.077 0.000 0.958 133 T CA 0.246 62.377 62.100 0.051 0.000 1.095 133 T CB 0.206 69.040 68.868 -0.056 0.000 1.938 133 T HN 0.448 nan 8.240 nan 0.000 0.536 134 H N -0.543 118.536 119.070 0.015 0.000 2.776 134 H HA -0.202 4.354 4.556 0.000 0.000 0.300 134 H C 1.014 176.337 175.328 -0.007 0.000 1.161 134 H CA 1.551 57.601 56.048 0.004 0.000 1.147 134 H CB -1.580 28.183 29.762 0.003 0.000 1.366 134 H HN 1.175 nan 8.280 nan 0.000 0.397 135 G N -0.294 108.540 108.800 0.057 0.000 2.179 135 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 135 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 135 G C 0.186 175.084 174.900 -0.003 0.000 0.990 135 G CA 0.139 45.257 45.100 0.029 0.000 0.646 135 G HN 0.623 nan 8.290 nan 0.000 0.517 136 N N 0.918 119.602 118.700 -0.025 0.000 2.454 136 N HA 0.305 5.045 4.740 0.000 0.000 0.260 136 N C -0.482 174.956 175.510 -0.120 0.000 1.218 136 N CA 0.948 53.932 53.050 -0.111 0.000 0.904 136 N CB 0.393 38.733 38.487 -0.244 0.000 1.065 136 N HN 0.140 nan 8.380 nan 0.000 0.462 137 S N 4.523 120.159 115.700 -0.107 0.000 2.577 137 S HA 0.325 4.795 4.470 0.000 0.000 0.294 137 S C 0.449 175.013 174.600 -0.061 0.000 1.161 137 S CA -0.604 57.560 58.200 -0.060 0.000 1.143 137 S CB 0.196 63.381 63.200 -0.025 0.000 0.991 137 S HN 0.659 nan 8.310 nan 0.000 0.475 138 L N 1.636 122.838 121.223 -0.035 0.000 3.608 138 L HA -0.198 4.142 4.340 0.000 0.000 0.422 138 L C -0.426 176.451 176.870 0.012 0.000 1.260 138 L CA 0.189 55.051 54.840 0.037 0.000 0.889 138 L CB -2.102 39.977 42.059 0.034 0.000 1.821 138 L HN 0.647 nan 8.230 nan 0.000 0.884 139 S N -1.913 113.730 115.700 -0.094 0.000 2.548 139 S HA 0.308 4.779 4.470 0.000 0.000 0.168 139 S C 0.348 174.875 174.600 -0.121 0.000 1.068 139 S CA -0.818 57.358 58.200 -0.040 0.000 1.129 139 S CB 0.216 63.391 63.200 -0.042 0.000 1.435 139 S HN 0.403 nan 8.310 nan 0.000 0.410 140 H N 1.145 120.239 119.070 0.040 0.000 2.545 140 H HA 0.293 4.849 4.556 0.000 0.000 0.283 140 H C 1.373 176.736 175.328 0.060 0.000 0.997 140 H CA -0.189 55.887 56.048 0.046 0.000 1.269 140 H CB 0.595 30.381 29.762 0.039 0.000 1.451 140 H HN 0.250 nan 8.280 nan 0.000 0.508 141 R N 1.867 122.495 120.500 0.214 0.000 2.397 141 R HA 0.132 4.472 4.340 0.000 0.000 0.241 141 R C 0.732 177.117 176.300 0.141 0.000 0.914 141 R CA -0.039 56.151 56.100 0.151 0.000 1.071 141 R CB 0.971 31.336 30.300 0.107 0.000 1.116 141 R HN 0.052 nan 8.270 nan 0.000 0.524 142 V N -0.466 119.528 119.914 0.133 0.000 3.503 142 V HA 0.152 4.272 4.120 0.000 0.000 0.300 142 V C -1.668 174.530 176.094 0.174 0.000 1.099 142 V CA -1.005 61.368 62.300 0.122 0.000 1.117 142 V CB 0.453 32.330 31.823 0.091 0.000 1.122 142 V HN -0.037 nan 8.190 nan 0.000 0.476 143 P HA 0.255 nan 4.420 nan 0.000 0.232 143 P C 0.775 178.183 177.300 0.179 0.000 1.170 143 P CA 0.824 64.100 63.100 0.295 0.000 0.824 143 P CB -0.233 31.619 31.700 0.253 0.000 0.896 144 G N 1.142 110.004 108.800 0.105 0.000 2.511 144 G HA2 -0.067 3.893 3.960 0.000 0.000 0.175 144 G HA3 -0.067 3.893 3.960 0.000 0.000 0.175 144 G C -0.024 174.896 174.900 0.033 0.000 0.233 144 G CA 0.423 45.554 45.100 0.053 0.000 1.033 144 G HN 0.508 nan 8.290 nan 0.000 0.464 145 S N 0.410 116.122 115.700 0.020 0.000 3.024 145 S HA -0.149 4.321 4.470 0.000 0.000 0.819 145 S C 0.847 175.449 174.600 0.003 0.000 0.863 145 S CA 1.071 59.270 58.200 -0.001 0.000 1.423 145 S CB -1.068 62.121 63.200 -0.018 0.000 1.032 145 S HN 2.195 nan 8.310 nan 0.000 0.510 146 I N 2.371 122.936 120.570 -0.009 0.000 3.966 146 I HA 0.673 4.843 4.170 0.000 0.000 0.324 146 I C 0.726 176.803 176.117 -0.066 0.000 1.517 146 I CA 0.097 61.391 61.300 -0.011 0.000 1.117 146 I CB 0.416 38.416 38.000 -0.001 0.000 1.190 146 I HN 0.761 nan 8.210 nan 0.000 0.466 147 G N 0.625 109.376 108.800 -0.081 0.000 2.554 147 G HA2 0.453 4.413 3.960 0.000 0.000 0.306 147 G HA3 0.453 4.413 3.960 0.000 0.000 0.306 147 G C -1.054 173.784 174.900 -0.104 0.000 1.320 147 G CA -0.139 44.874 45.100 -0.144 0.000 0.800 147 G HN 0.076 nan 8.290 nan 0.000 0.481 148 Q N -0.776 118.950 119.800 -0.123 0.000 2.263 148 Q HA 0.462 4.802 4.340 0.000 0.000 0.258 148 Q C 0.762 176.726 176.000 -0.061 0.000 0.993 148 Q CA 0.365 56.126 55.803 -0.070 0.000 0.820 148 Q CB 0.226 28.935 28.738 -0.049 0.000 1.737 148 Q HN 0.563 nan 8.270 nan 0.000 0.522 149 N N -1.968 116.696 118.700 -0.060 0.000 3.622 149 N HA -0.032 4.708 4.740 0.000 0.000 0.352 149 N C -0.070 175.413 175.510 -0.044 0.000 1.559 149 N CA 0.176 53.198 53.050 -0.046 0.000 0.801 149 N CB -0.272 38.198 38.487 -0.029 0.000 2.399 149 N HN 0.139 nan 8.380 nan 0.000 0.545 150 Q N 0.138 119.920 119.800 -0.029 0.000 2.268 150 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 150 Q C 0.760 176.748 176.000 -0.021 0.000 0.988 150 Q CA 2.605 58.394 55.803 -0.024 0.000 0.883 150 Q CB -0.381 28.348 28.738 -0.015 0.000 0.911 150 Q HN 0.640 nan 8.270 nan 0.000 0.430 151 T N 1.190 115.734 114.554 -0.017 0.000 2.542 151 T HA -0.096 4.254 4.350 0.000 0.000 0.257 151 T C -0.762 173.936 174.700 -0.003 0.000 1.111 151 T CA 1.634 63.732 62.100 -0.002 0.000 1.203 151 T CB -1.096 67.777 68.868 0.009 0.000 0.866 151 T HN 0.376 nan 8.240 nan 0.000 0.399 152 P HA 0.042 nan 4.420 nan 0.000 0.215 152 P C 1.014 178.278 177.300 -0.060 0.000 1.153 152 P CA 1.548 64.624 63.100 -0.040 0.000 0.853 152 P CB -0.440 31.120 31.700 -0.233 0.000 0.788 153 G N 0.069 108.822 108.800 -0.078 0.000 2.249 153 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 153 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 153 G C 0.019 174.871 174.900 -0.080 0.000 1.036 153 G CA 0.783 45.846 45.100 -0.063 0.000 0.824 153 G HN 0.723 nan 8.290 nan 0.000 0.504 154 K N -2.970 117.344 120.400 -0.144 0.000 2.772 154 K HA 0.567 4.887 4.320 0.000 0.000 0.292 154 K C -1.336 175.091 176.600 -0.288 0.000 1.049 154 K CA -1.034 55.161 56.287 -0.153 0.000 0.846 154 K CB 0.819 33.267 32.500 -0.087 0.000 1.514 154 K HN 0.388 nan 8.250 nan 0.000 0.373 155 V N 1.955 121.743 119.914 -0.211 0.000 2.483 155 V HA 0.468 4.588 4.120 0.000 0.000 0.295 155 V C -0.604 175.404 176.094 -0.143 0.000 1.035 155 V CA -0.684 61.474 62.300 -0.238 0.000 0.896 155 V CB 0.726 32.487 31.823 -0.104 0.000 0.986 155 V HN 0.536 nan 8.190 nan 0.000 0.447 156 F N 2.835 122.777 119.950 -0.012 0.000 2.429 156 F HA 0.372 4.899 4.527 0.000 0.000 0.348 156 F C 1.016 176.805 175.800 -0.018 0.000 1.109 156 F CA -0.890 57.100 58.000 -0.016 0.000 1.232 156 F CB 0.367 39.354 39.000 -0.022 0.000 1.157 156 F HN 0.373 nan 8.300 nan 0.000 0.564 157 K N 0.946 121.466 120.400 0.199 0.000 2.440 157 K HA 0.270 4.590 4.320 0.000 0.000 0.270 157 K C 1.066 177.707 176.600 0.067 0.000 0.980 157 K CA 0.945 57.290 56.287 0.096 0.000 0.953 157 K CB -0.041 32.498 32.500 0.065 0.000 0.925 157 K HN 0.922 nan 8.250 nan 0.000 0.497 158 G N 1.157 109.977 108.800 0.033 0.000 2.179 158 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 158 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 158 G C 0.071 174.934 174.900 -0.061 0.000 0.977 158 G CA -0.131 44.962 45.100 -0.010 0.000 0.641 158 G HN 0.472 nan 8.290 nan 0.000 0.533 159 K N 1.216 121.607 120.400 -0.014 0.000 2.491 159 K HA 0.068 4.388 4.320 0.000 0.000 0.279 159 K C 0.728 177.235 176.600 -0.155 0.000 1.026 159 K CA 0.338 56.600 56.287 -0.043 0.000 1.070 159 K CB 0.175 32.680 32.500 0.009 0.000 0.887 159 K HN 0.405 nan 8.250 nan 0.000 0.481 160 K N 4.569 124.776 120.400 -0.322 0.000 2.307 160 K HA 0.036 4.356 4.320 0.000 0.000 0.285 160 K C 0.223 176.625 176.600 -0.329 0.000 1.073 160 K CA 0.515 56.326 56.287 -0.792 0.000 0.996 160 K CB 0.287 32.165 32.500 -1.036 0.000 0.994 160 K HN 0.399 nan 8.250 nan 0.000 0.452 161 M N 1.346 120.930 119.600 -0.026 0.000 2.691 161 M HA 0.412 4.892 4.480 0.000 0.000 0.293 161 M C -0.549 175.892 176.300 0.234 0.000 1.259 161 M CA -0.957 54.395 55.300 0.087 0.000 0.827 161 M CB 2.067 34.712 32.600 0.076 0.000 1.753 161 M HN 0.534 nan 8.290 nan 0.000 0.465 162 A N 0.604 123.491 122.820 0.111 0.000 2.386 162 A HA 0.754 5.074 4.320 0.000 0.000 0.248 162 A C 0.163 177.802 177.584 0.092 0.000 1.082 162 A CA 0.379 52.465 52.037 0.081 0.000 0.789 162 A CB -0.088 18.943 19.000 0.052 0.000 1.025 162 A HN 0.969 nan 8.150 nan 0.000 0.490 163 G N -0.096 108.738 108.800 0.056 0.000 2.384 163 G HA2 0.510 4.470 3.960 0.000 0.000 0.300 163 G HA3 0.510 4.470 3.960 0.000 0.000 0.300 163 G C -0.692 174.203 174.900 -0.009 0.000 1.582 163 G CA -0.265 44.865 45.100 0.050 0.000 0.875 163 G HN 1.288 nan 8.290 nan 0.000 0.628 164 Q N 0.149 119.944 119.800 -0.009 0.000 2.873 164 Q HA 0.155 4.495 4.340 0.000 0.000 0.385 164 Q C 0.205 176.122 176.000 -0.138 0.000 1.117 164 Q CA 0.992 56.750 55.803 -0.076 0.000 1.167 164 Q CB 0.177 28.880 28.738 -0.058 0.000 1.105 164 Q HN 0.859 nan 8.270 nan 0.000 0.444 165 M N 4.628 124.103 119.600 -0.209 0.000 2.321 165 M HA 0.644 5.124 4.480 0.000 0.000 0.315 165 M C -0.195 175.978 176.300 -0.212 0.000 1.052 165 M CA 0.621 55.780 55.300 -0.235 0.000 0.936 165 M CB 1.468 33.901 32.600 -0.277 0.000 1.639 165 M HN 0.932 nan 8.290 nan 0.000 0.433 166 G N 3.795 112.491 108.800 -0.173 0.000 2.829 166 G HA2 -0.235 3.725 3.960 0.000 0.000 0.628 166 G HA3 -0.235 3.725 3.960 0.000 0.000 0.628 166 G C -0.198 174.634 174.900 -0.114 0.000 1.412 166 G CA 0.120 45.137 45.100 -0.137 0.000 0.864 166 G HN 1.637 nan 8.290 nan 0.000 0.544 167 N N -1.283 117.365 118.700 -0.087 0.000 2.869 167 N HA -0.154 4.586 4.740 0.000 0.000 0.249 167 N C 0.395 175.877 175.510 -0.046 0.000 1.104 167 N CA 2.844 55.856 53.050 -0.063 0.000 0.760 167 N CB -1.148 37.298 38.487 -0.068 0.000 1.108 167 N HN 1.317 nan 8.380 nan 0.000 0.555 168 E N -1.433 118.739 120.200 -0.046 0.000 2.396 168 E HA 0.440 4.791 4.350 0.000 0.000 0.251 168 E C 0.789 177.376 176.600 -0.022 0.000 0.949 168 E CA -0.992 55.389 56.400 -0.032 0.000 0.834 168 E CB 1.305 30.983 29.700 -0.037 0.000 1.309 168 E HN 0.137 nan 8.360 nan 0.000 0.405 169 R N -0.007 120.486 120.500 -0.012 0.000 2.190 169 R HA -0.047 4.294 4.340 0.000 0.000 0.209 169 R C 0.196 176.491 176.300 -0.008 0.000 1.100 169 R CA 1.864 57.961 56.100 -0.004 0.000 0.887 169 R CB -0.637 29.663 30.300 0.000 0.000 0.767 169 R HN 0.713 nan 8.270 nan 0.000 0.466 170 V N 0.344 120.254 119.914 -0.007 0.000 3.478 170 V HA -0.203 3.917 4.120 0.000 0.000 0.490 170 V C -0.502 175.591 176.094 -0.003 0.000 0.682 170 V CA 0.802 63.098 62.300 -0.007 0.000 2.029 170 V CB -1.718 30.096 31.823 -0.016 0.000 2.466 170 V HN 0.844 nan 8.190 nan 0.000 0.504 171 T N 2.878 117.432 114.554 0.001 0.000 2.893 171 T HA 0.858 5.208 4.350 0.000 0.000 0.279 171 T C 0.598 175.300 174.700 0.003 0.000 0.991 171 T CA 0.175 62.278 62.100 0.004 0.000 0.950 171 T CB 1.944 70.817 68.868 0.008 0.000 1.223 171 T HN 1.495 nan 8.240 nan 0.000 0.585 172 V N -0.317 119.600 119.914 0.005 0.000 3.159 172 V HA 0.341 4.461 4.120 0.000 0.000 0.234 172 V C 0.135 176.231 176.094 0.002 0.000 1.313 172 V CA 0.168 62.469 62.300 0.003 0.000 1.271 172 V CB -0.735 31.089 31.823 0.002 0.000 1.053 172 V HN 1.089 nan 8.190 nan 0.000 0.476 173 Q N -0.236 119.566 119.800 0.002 0.000 3.166 173 Q HA -0.178 4.162 4.340 0.000 0.000 0.025 173 Q C 0.459 176.457 176.000 -0.003 0.000 1.692 173 Q CA 0.398 56.200 55.803 -0.002 0.000 0.233 173 Q CB -0.929 27.808 28.738 -0.002 0.000 1.400 173 Q HN 0.501 nan 8.270 nan 0.000 0.320 174 S N -0.316 115.379 115.700 -0.008 0.000 4.054 174 S HA -0.268 4.202 4.470 0.000 0.000 0.618 174 S C -0.280 174.317 174.600 -0.006 0.000 2.026 174 S CA 1.247 59.441 58.200 -0.009 0.000 4.205 174 S CB -0.669 62.528 63.200 -0.005 0.000 0.233 174 S HN 1.385 nan 8.310 nan 0.000 0.612 175 L N 0.607 121.829 121.223 -0.002 0.000 2.629 175 L HA -0.138 4.202 4.340 0.000 0.000 0.595 175 L C -0.927 175.946 176.870 0.006 0.000 1.000 175 L CA 0.466 55.308 54.840 0.003 0.000 1.304 175 L CB -0.985 41.078 42.059 0.007 0.000 1.841 175 L HN 0.769 nan 8.230 nan 0.000 0.901 176 D N 2.253 122.656 120.400 0.005 0.000 2.390 176 D HA 0.363 5.003 4.640 0.000 0.000 0.249 176 D C 0.315 176.626 176.300 0.018 0.000 1.144 176 D CA -0.278 53.727 54.000 0.008 0.000 0.880 176 D CB 0.919 41.722 40.800 0.005 0.000 1.182 176 D HN 0.321 nan 8.370 nan 0.000 0.451 177 V N 1.085 121.016 119.914 0.029 0.000 2.425 177 V HA 0.018 4.138 4.120 0.000 0.000 0.276 177 V C 0.942 177.052 176.094 0.026 0.000 1.017 177 V CA -0.343 61.984 62.300 0.045 0.000 1.062 177 V CB 0.510 32.378 31.823 0.075 0.000 0.997 177 V HN 0.440 nan 8.190 nan 0.000 0.476 178 V N 3.953 123.876 119.914 0.016 0.000 2.878 178 V HA 0.244 4.364 4.120 0.000 0.000 0.250 178 V C 1.048 177.144 176.094 0.005 0.000 1.075 178 V CA 1.218 63.521 62.300 0.006 0.000 1.096 178 V CB -0.584 31.236 31.823 -0.006 0.000 0.724 178 V HN 1.031 nan 8.190 nan 0.000 0.467 179 R N -0.486 120.017 120.500 0.005 0.000 2.633 179 R HA 0.493 4.833 4.340 0.000 0.000 0.256 179 R C -2.302 173.996 176.300 -0.004 0.000 1.131 179 R CA -0.320 55.780 56.100 -0.000 0.000 0.994 179 R CB 2.193 32.488 30.300 -0.009 0.000 1.261 179 R HN 0.002 nan 8.270 nan 0.000 0.446 180 V N 3.124 123.036 119.914 -0.004 0.000 2.513 180 V HA 0.489 4.609 4.120 0.000 0.000 0.299 180 V C -0.822 175.253 176.094 -0.031 0.000 1.035 180 V CA -0.397 61.890 62.300 -0.022 0.000 0.889 180 V CB 1.813 33.633 31.823 -0.004 0.000 0.988 180 V HN 0.737 nan 8.190 nan 0.000 0.440 181 D N 2.799 123.169 120.400 -0.050 0.000 2.354 181 D HA 0.556 5.196 4.640 0.000 0.000 0.230 181 D C 0.038 176.305 176.300 -0.055 0.000 1.361 181 D CA -0.045 53.929 54.000 -0.043 0.000 0.992 181 D CB 1.620 42.400 40.800 -0.034 0.000 1.409 181 D HN 0.699 nan 8.370 nan 0.000 0.573 182 A N 2.786 125.574 122.820 -0.053 0.000 2.262 182 A HA 0.409 4.729 4.320 0.000 0.000 0.275 182 A C 0.691 178.251 177.584 -0.041 0.000 1.402 182 A CA 0.810 52.815 52.037 -0.054 0.000 0.817 182 A CB -0.194 18.777 19.000 -0.048 0.000 1.271 182 A HN 0.682 nan 8.150 nan 0.000 0.520 183 E N -2.296 117.883 120.200 -0.035 0.000 2.808 183 E HA -0.298 4.053 4.350 0.000 0.000 0.263 183 E C 0.512 177.095 176.600 -0.028 0.000 1.151 183 E CA 1.745 58.129 56.400 -0.027 0.000 0.750 183 E CB -1.251 28.437 29.700 -0.020 0.000 1.357 183 E HN 0.635 nan 8.360 nan 0.000 0.439 184 R N -0.509 119.970 120.500 -0.036 0.000 2.284 184 R HA 0.035 4.375 4.340 0.000 0.000 0.204 184 R C -0.876 175.396 176.300 -0.046 0.000 0.736 184 R CA 0.248 56.327 56.100 -0.035 0.000 1.059 184 R CB 0.294 30.575 30.300 -0.032 0.000 1.581 184 R HN 0.143 nan 8.270 nan 0.000 0.450 185 N N 1.083 119.749 118.700 -0.056 0.000 2.688 185 N HA -0.219 4.521 4.740 0.000 0.000 0.258 185 N C -1.219 174.244 175.510 -0.079 0.000 1.016 185 N CA 1.001 54.007 53.050 -0.073 0.000 0.747 185 N CB -0.882 37.566 38.487 -0.064 0.000 0.895 185 N HN 0.126 nan 8.380 nan 0.000 0.543 186 L N -0.119 121.054 121.223 -0.083 0.000 2.299 186 L HA 0.871 5.211 4.340 0.000 0.000 0.268 186 L C -0.291 176.517 176.870 -0.104 0.000 1.012 186 L CA -0.990 53.802 54.840 -0.080 0.000 0.816 186 L CB 1.384 43.408 42.059 -0.057 0.000 1.355 186 L HN 0.260 nan 8.230 nan 0.000 0.457 187 L N 1.096 122.269 121.223 -0.084 0.000 3.657 187 L HA 0.367 4.707 4.340 0.000 0.000 0.264 187 L C -2.083 174.761 176.870 -0.043 0.000 0.988 187 L CA -0.012 54.783 54.840 -0.075 0.000 1.245 187 L CB 0.831 42.816 42.059 -0.122 0.000 1.965 187 L HN 0.322 nan 8.230 nan 0.000 0.626 188 L N 5.843 127.051 121.223 -0.025 0.000 2.272 188 L HA 0.810 5.150 4.340 0.000 0.000 0.289 188 L C 0.236 177.105 176.870 -0.003 0.000 1.032 188 L CA -0.981 53.847 54.840 -0.020 0.000 0.810 188 L CB 1.564 43.609 42.059 -0.023 0.000 1.205 188 L HN 0.528 nan 8.230 nan 0.000 0.422 189 V N 0.621 120.534 119.914 -0.001 0.000 3.193 189 V HA 0.465 4.585 4.120 0.000 0.000 0.320 189 V C 0.628 176.720 176.094 -0.003 0.000 1.112 189 V CA -1.054 61.252 62.300 0.010 0.000 1.026 189 V CB 1.723 33.560 31.823 0.023 0.000 1.128 189 V HN 0.650 nan 8.190 nan 0.000 0.452 190 K N 1.528 121.928 120.400 0.000 0.000 2.773 190 K HA 0.314 4.634 4.320 0.000 0.000 0.222 190 K C 0.592 177.185 176.600 -0.011 0.000 0.985 190 K CA 0.956 57.239 56.287 -0.007 0.000 1.126 190 K CB -1.308 31.190 32.500 -0.003 0.000 0.919 190 K HN 1.901 nan 8.250 nan 0.000 0.487 191 G N -0.131 108.661 108.800 -0.014 0.000 3.000 191 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 191 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 191 G C -0.073 174.818 174.900 -0.015 0.000 1.114 191 G CA -0.166 44.922 45.100 -0.019 0.000 0.902 191 G HN 1.273 nan 8.290 nan 0.000 0.564 192 A N -0.513 122.297 122.820 -0.015 0.000 3.955 192 A HA 0.443 4.763 4.320 0.000 0.000 0.233 192 A C 0.831 178.409 177.584 -0.011 0.000 1.195 192 A CA 0.704 52.732 52.037 -0.014 0.000 0.781 192 A CB -1.809 17.184 19.000 -0.012 0.000 0.975 192 A HN 2.761 nan 8.150 nan 0.000 0.427 193 V N -0.713 119.194 119.914 -0.012 0.000 2.769 193 V HA 1.016 5.137 4.120 0.000 0.000 0.312 193 V C -1.996 174.090 176.094 -0.014 0.000 1.058 193 V CA -1.653 60.641 62.300 -0.010 0.000 0.952 193 V CB 1.729 33.549 31.823 -0.006 0.000 1.019 193 V HN 0.683 nan 8.190 nan 0.000 0.445 194 P HA 0.594 nan 4.420 nan 0.000 0.276 194 P C 0.141 177.430 177.300 -0.018 0.000 1.244 194 P CA 0.812 63.901 63.100 -0.018 0.000 0.801 194 P CB 1.148 32.838 31.700 -0.017 0.000 1.006 195 G N -0.347 108.440 108.800 -0.021 0.000 2.784 195 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 195 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 195 G C -0.255 174.633 174.900 -0.020 0.000 1.156 195 G CA -0.374 44.714 45.100 -0.019 0.000 0.757 195 G HN 0.603 nan 8.290 nan 0.000 0.642 196 A N 1.398 124.207 122.820 -0.019 0.000 2.346 196 A HA 0.785 5.105 4.320 0.000 0.000 0.255 196 A C 1.344 178.919 177.584 -0.015 0.000 1.113 196 A CA 1.060 53.086 52.037 -0.018 0.000 0.798 196 A CB -0.098 18.892 19.000 -0.017 0.000 1.073 196 A HN 2.000 nan 8.150 nan 0.000 0.502 197 T N -0.098 114.447 114.554 -0.015 0.000 2.903 197 T HA 0.425 4.775 4.350 0.000 0.000 0.314 197 T C 1.475 176.168 174.700 -0.012 0.000 1.078 197 T CA 0.985 63.076 62.100 -0.015 0.000 1.114 197 T CB 0.522 69.381 68.868 -0.015 0.000 0.987 197 T HN 2.111 nan 8.240 nan 0.000 0.548 198 G N 1.545 110.337 108.800 -0.013 0.000 2.189 198 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 198 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 198 G C 0.317 175.216 174.900 -0.001 0.000 0.975 198 G CA 0.365 45.461 45.100 -0.008 0.000 0.644 198 G HN 1.263 nan 8.290 nan 0.000 0.537 199 S N 0.035 115.733 115.700 -0.004 0.000 2.616 199 S HA 0.605 5.075 4.470 0.000 0.000 0.277 199 S C -0.195 174.404 174.600 -0.001 0.000 1.234 199 S CA -0.673 57.531 58.200 0.005 0.000 1.028 199 S CB 2.053 65.255 63.200 0.004 0.000 0.988 199 S HN 0.147 nan 8.310 nan 0.000 0.522 200 D N 0.523 120.934 120.400 0.018 0.000 2.400 200 D HA 0.460 5.100 4.640 0.000 0.000 0.238 200 D C -0.655 175.622 176.300 -0.038 0.000 1.157 200 D CA 0.228 54.225 54.000 -0.006 0.000 0.889 200 D CB 0.518 41.366 40.800 0.080 0.000 1.199 200 D HN 0.371 nan 8.370 nan 0.000 0.436 201 L N 2.076 123.237 121.223 -0.103 0.000 2.493 201 L HA 0.421 4.761 4.340 0.000 0.000 0.265 201 L C -1.113 175.686 176.870 -0.118 0.000 0.954 201 L CA -0.291 54.501 54.840 -0.081 0.000 0.844 201 L CB 1.828 43.851 42.059 -0.059 0.000 1.302 201 L HN 0.322 nan 8.230 nan 0.000 0.405 202 I N 4.632 125.166 120.570 -0.060 0.000 2.382 202 I HA 0.477 4.647 4.170 0.000 0.000 0.285 202 I C -0.852 175.311 176.117 0.078 0.000 1.007 202 I CA -0.854 60.438 61.300 -0.013 0.000 1.142 202 I CB 1.928 39.917 38.000 -0.019 0.000 1.289 202 I HN 0.315 nan 8.210 nan 0.000 0.453 203 V N 7.995 128.000 119.914 0.151 0.000 2.376 203 V HA 0.473 4.593 4.120 0.000 0.000 0.287 203 V C -0.553 175.736 176.094 0.325 0.000 1.015 203 V CA -0.299 62.129 62.300 0.214 0.000 0.834 203 V CB 1.435 33.404 31.823 0.244 0.000 1.001 203 V HN 0.678 nan 8.190 nan 0.000 0.428 204 K N 7.852 128.354 120.400 0.169 0.000 2.166 204 K HA 0.630 4.950 4.320 0.000 0.000 0.245 204 K C -2.762 173.717 176.600 -0.202 0.000 0.967 204 K CA -2.139 54.165 56.287 0.028 0.000 0.863 204 K CB 1.613 34.173 32.500 0.100 0.000 1.107 204 K HN 0.447 nan 8.250 nan 0.000 0.436 205 P HA -0.019 nan 4.420 nan 0.000 0.271 205 P C -0.637 176.559 177.300 -0.174 0.000 1.226 205 P CA -0.038 62.833 63.100 -0.382 0.000 0.765 205 P CB 0.721 32.184 31.700 -0.395 0.000 0.835 206 A N 3.707 126.451 122.820 -0.127 0.000 2.555 206 A HA 0.084 4.404 4.320 0.000 0.000 0.233 206 A C 1.490 179.042 177.584 -0.055 0.000 1.060 206 A CA 0.264 52.261 52.037 -0.067 0.000 0.759 206 A CB -0.196 18.774 19.000 -0.050 0.000 0.995 206 A HN 0.541 nan 8.150 nan 0.000 0.506 207 V N -0.586 119.308 119.914 -0.033 0.000 3.590 207 V HA 0.192 4.312 4.120 0.000 0.000 0.265 207 V C 0.686 176.769 176.094 -0.020 0.000 1.239 207 V CA 0.709 62.994 62.300 -0.024 0.000 1.117 207 V CB -0.849 30.967 31.823 -0.013 0.000 0.818 207 V HN 0.670 nan 8.190 nan 0.000 0.451 208 K N 0.958 121.346 120.400 -0.019 0.000 2.109 208 K HA 0.747 5.067 4.320 0.000 0.000 0.243 208 K C 0.656 177.245 176.600 -0.017 0.000 1.006 208 K CA -0.055 56.224 56.287 -0.014 0.000 0.917 208 K CB 1.501 33.995 32.500 -0.010 0.000 1.081 208 K HN 0.408 nan 8.250 nan 0.000 0.468 209 A N 0.000 122.812 122.820 -0.013 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 209 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486