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 2zvc_1_A DATA FIRST_RESID 2 DATA SEQUENCE GELFLVGMGP GDLPGLTQRA REALEGAEVV IGYSTYVKLL EEMGLLAGKE DATA SEQUENCE VVRKGMTEEL DRAEEALERA LSGQRVALVS GGDPGIYGMA APVLELMEER DATA SEQUENCE GLKRVDGGVG LPGRFAGEEG EVFLAVIPGV TAANAVASLL GSPLAHDTCL DATA SEQUENCE ISLSDLLTPW PLIERRLHAA GQGDFVVVLY NPQSKRRDWQ LRKSAEILLE DATA SEQUENCE YRPKETPAAL VKSAYRKRQE VALTTLEGLR EAEAGMLTTV VIGNRQSRFY DATA SEQUENCE EGTFLTPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 E N -0.732 119.394 120.200 -0.124 0.000 2.238 3 E HA 0.590 4.942 4.350 0.004 0.000 0.267 3 E C -1.587 174.764 176.600 -0.416 0.000 0.887 3 E CA -0.810 55.407 56.400 -0.306 0.000 0.769 3 E CB 2.952 32.289 29.700 -0.604 0.000 1.187 3 E HN 0.326 nan 8.360 nan 0.000 0.416 4 L N 3.331 124.291 121.223 -0.440 0.000 2.427 4 L HA 0.427 4.769 4.340 0.004 0.000 0.264 4 L C -1.980 174.773 176.870 -0.195 0.000 0.989 4 L CA -0.485 54.192 54.840 -0.271 0.000 0.865 4 L CB 0.378 42.361 42.059 -0.126 0.000 1.209 4 L HN 0.363 nan 8.230 nan 0.000 0.430 5 F N 5.364 125.323 119.950 0.015 0.000 2.388 5 F HA 0.467 4.995 4.527 0.002 0.000 0.358 5 F C 0.028 175.822 175.800 -0.011 0.000 1.122 5 F CA -1.078 56.922 58.000 0.000 0.000 1.056 5 F CB 1.239 40.257 39.000 0.029 0.000 1.155 5 F HN 0.205 nan 8.300 nan 0.000 0.461 6 L N 5.004 126.323 121.223 0.161 0.000 2.295 6 L HA 0.359 4.702 4.340 0.004 0.000 0.288 6 L C -0.432 176.469 176.870 0.052 0.000 1.079 6 L CA -0.658 54.225 54.840 0.072 0.000 0.830 6 L CB 0.410 42.484 42.059 0.024 0.000 1.200 6 L HN 0.244 nan 8.230 nan 0.000 0.438 7 V N 2.672 122.614 119.914 0.047 0.000 2.364 7 V HA 0.328 4.450 4.120 0.004 0.000 0.272 7 V C 0.939 177.014 176.094 -0.032 0.000 1.036 7 V CA -0.519 61.788 62.300 0.011 0.000 0.880 7 V CB 1.190 33.030 31.823 0.028 0.000 0.991 7 V HN 0.842 nan 8.190 nan 0.000 0.460 8 G N 4.759 113.530 108.800 -0.049 0.000 2.349 8 G HA2 0.436 4.398 3.960 0.004 0.000 0.281 8 G HA3 0.436 4.398 3.960 0.004 0.000 0.281 8 G C 0.625 175.476 174.900 -0.081 0.000 1.182 8 G CA -0.596 44.459 45.100 -0.075 0.000 0.899 8 G HN 0.920 nan 8.290 nan 0.000 0.455 9 M N 2.579 122.109 119.600 -0.115 0.000 2.431 9 M HA 0.439 4.922 4.480 0.004 0.000 0.237 9 M C 0.945 177.194 176.300 -0.085 0.000 1.130 9 M CA 0.336 55.579 55.300 -0.094 0.000 1.002 9 M CB -0.061 32.480 32.600 -0.098 0.000 1.524 9 M HN 0.916 nan 8.290 nan 0.000 0.482 10 G N 1.983 110.732 108.800 -0.085 0.000 2.681 10 G HA2 -0.220 3.742 3.960 0.004 0.000 0.220 10 G HA3 -0.220 3.742 3.960 0.004 0.000 0.220 10 G C -2.195 172.680 174.900 -0.043 0.000 1.353 10 G CA -0.281 44.777 45.100 -0.070 0.000 0.872 10 G HN 0.237 nan 8.290 nan 0.000 0.557 11 P HA 0.059 nan 4.420 nan 0.000 0.220 11 P C 1.312 178.665 177.300 0.087 0.000 1.148 11 P CA 3.113 66.252 63.100 0.064 0.000 0.803 11 P CB -0.011 31.779 31.700 0.150 0.000 0.782 12 G N -0.564 108.267 108.800 0.050 0.000 2.613 12 G HA2 -0.097 3.865 3.960 0.004 0.000 0.199 12 G HA3 -0.097 3.865 3.960 0.004 0.000 0.199 12 G C -0.412 174.527 174.900 0.065 0.000 0.991 12 G CA 0.062 45.207 45.100 0.074 0.000 0.756 12 G HN 0.522 nan 8.290 nan 0.000 0.515 13 D N 0.780 121.212 120.400 0.053 0.000 2.217 13 D HA 0.519 5.161 4.640 0.004 0.000 0.248 13 D C 1.522 177.824 176.300 0.004 0.000 1.008 13 D CA -0.816 53.212 54.000 0.047 0.000 0.914 13 D CB 1.844 42.698 40.800 0.090 0.000 1.182 13 D HN 0.103 nan 8.370 nan 0.000 0.451 14 L N 1.883 123.112 121.223 0.010 0.000 2.013 14 L HA -0.072 4.270 4.340 0.004 0.000 0.212 14 L C -1.024 175.833 176.870 -0.022 0.000 1.073 14 L CA 2.029 56.868 54.840 -0.003 0.000 0.753 14 L CB -1.721 40.342 42.059 0.005 0.000 0.890 14 L HN 0.397 nan 8.230 nan 0.000 0.432 15 P HA -0.010 nan 4.420 nan 0.000 0.226 15 P C 1.404 178.650 177.300 -0.089 0.000 1.153 15 P CA 1.324 64.397 63.100 -0.044 0.000 0.777 15 P CB -0.313 31.370 31.700 -0.028 0.000 0.794 16 G N -1.090 107.639 108.800 -0.118 0.000 2.650 16 G HA2 -0.011 3.951 3.960 0.004 0.000 0.214 16 G HA3 -0.011 3.951 3.960 0.004 0.000 0.214 16 G C 0.364 175.190 174.900 -0.123 0.000 1.136 16 G CA 0.150 45.141 45.100 -0.181 0.000 0.789 16 G HN 0.160 nan 8.290 nan 0.000 0.536 17 L N 1.635 122.809 121.223 -0.081 0.000 2.418 17 L HA 0.366 4.709 4.340 0.004 0.000 0.265 17 L C 1.138 177.972 176.870 -0.060 0.000 1.143 17 L CA -0.253 54.548 54.840 -0.065 0.000 0.809 17 L CB 1.341 43.373 42.059 -0.046 0.000 1.124 17 L HN 0.082 nan 8.230 nan 0.000 0.456 18 T N -1.732 112.788 114.554 -0.057 0.000 2.849 18 T HA 0.136 4.489 4.350 0.004 0.000 0.284 18 T C 0.749 175.422 174.700 -0.045 0.000 1.004 18 T CA -0.490 61.579 62.100 -0.052 0.000 1.021 18 T CB 0.756 69.593 68.868 -0.052 0.000 1.013 18 T HN 0.662 nan 8.240 nan 0.000 0.527 19 Q N 0.220 119.996 119.800 -0.041 0.000 2.170 19 Q HA -0.166 4.176 4.340 0.004 0.000 0.203 19 Q C 2.411 178.385 176.000 -0.043 0.000 0.976 19 Q CA 1.150 56.931 55.803 -0.036 0.000 0.858 19 Q CB -0.094 28.625 28.738 -0.032 0.000 0.907 19 Q HN 0.774 nan 8.270 nan 0.000 0.433 20 R N -0.338 120.131 120.500 -0.052 0.000 2.096 20 R HA -0.153 4.189 4.340 0.004 0.000 0.235 20 R C 2.078 178.332 176.300 -0.076 0.000 1.127 20 R CA 1.316 57.374 56.100 -0.069 0.000 0.968 20 R CB -0.274 29.982 30.300 -0.072 0.000 0.861 20 R HN 0.329 nan 8.270 nan 0.000 0.440 21 A N 1.008 123.792 122.820 -0.060 0.000 1.898 21 A HA -0.102 4.220 4.320 0.004 0.000 0.216 21 A C 2.077 179.640 177.584 -0.035 0.000 1.181 21 A CA 0.926 52.933 52.037 -0.050 0.000 0.620 21 A CB -0.362 18.610 19.000 -0.046 0.000 0.819 21 A HN 0.199 nan 8.150 nan 0.000 0.442 22 R N 0.171 120.652 120.500 -0.031 0.000 2.083 22 R HA -0.143 4.199 4.340 0.004 0.000 0.237 22 R C 1.915 178.207 176.300 -0.014 0.000 1.137 22 R CA 1.793 57.883 56.100 -0.018 0.000 0.951 22 R CB -0.857 29.432 30.300 -0.018 0.000 0.851 22 R HN 0.753 nan 8.270 nan 0.000 0.434 23 E N 0.258 120.441 120.200 -0.028 0.000 2.110 23 E HA -0.126 4.226 4.350 0.004 0.000 0.193 23 E C 1.961 178.545 176.600 -0.027 0.000 0.988 23 E CA 1.156 57.539 56.400 -0.028 0.000 0.804 23 E CB -0.105 29.567 29.700 -0.046 0.000 0.745 23 E HN 0.333 nan 8.360 nan 0.000 0.458 24 A N 1.091 123.877 122.820 -0.056 0.000 1.930 24 A HA -0.128 4.194 4.320 0.004 0.000 0.217 24 A C 2.166 179.798 177.584 0.080 0.000 1.175 24 A CA 0.940 52.952 52.037 -0.043 0.000 0.627 24 A CB -0.474 18.462 19.000 -0.106 0.000 0.815 24 A HN 0.117 nan 8.150 nan 0.000 0.443 25 L N -0.863 120.390 121.223 0.049 0.000 2.072 25 L HA -0.159 4.184 4.340 0.004 0.000 0.205 25 L C 2.550 179.455 176.870 0.059 0.000 1.079 25 L CA 1.403 56.280 54.840 0.061 0.000 0.752 25 L CB -0.605 41.476 42.059 0.037 0.000 0.906 25 L HN 0.451 nan 8.230 nan 0.000 0.436 26 E N 0.153 120.377 120.200 0.041 0.000 2.118 26 E HA -0.179 4.173 4.350 0.004 0.000 0.195 26 E C 2.032 178.665 176.600 0.054 0.000 0.992 26 E CA 1.155 57.578 56.400 0.037 0.000 0.804 26 E CB -0.254 29.459 29.700 0.022 0.000 0.741 26 E HN 0.536 nan 8.360 nan 0.000 0.458 27 G N 0.392 109.238 108.800 0.077 0.000 2.985 27 G HA2 0.209 4.171 3.960 0.004 0.000 0.209 27 G HA3 0.209 4.171 3.960 0.004 0.000 0.209 27 G C 0.300 175.280 174.900 0.134 0.000 1.165 27 G CA 0.244 45.407 45.100 0.106 0.000 0.776 27 G HN 0.240 nan 8.290 nan 0.000 0.541 28 A N 0.066 122.963 122.820 0.129 0.000 2.327 28 A HA 0.589 4.911 4.320 0.004 0.000 0.283 28 A C 0.870 178.494 177.584 0.066 0.000 1.127 28 A CA -0.326 51.779 52.037 0.113 0.000 0.810 28 A CB 0.816 19.889 19.000 0.122 0.000 1.066 28 A HN 0.313 nan 8.150 nan 0.000 0.492 29 E N 0.645 120.872 120.200 0.045 0.000 2.140 29 E HA 0.118 4.470 4.350 0.004 0.000 0.191 29 E C 0.144 176.760 176.600 0.027 0.000 0.973 29 E CA 0.756 57.174 56.400 0.030 0.000 0.829 29 E CB 0.494 30.205 29.700 0.019 0.000 0.781 29 E HN 0.419 nan 8.360 nan 0.000 0.466 30 V N 0.885 120.815 119.914 0.027 0.000 2.789 30 V HA 0.398 4.520 4.120 0.004 0.000 0.311 30 V C -1.374 174.741 176.094 0.035 0.000 1.073 30 V CA -0.826 61.490 62.300 0.025 0.000 0.921 30 V CB 2.094 33.927 31.823 0.016 0.000 1.009 30 V HN -0.184 nan 8.190 nan 0.000 0.426 31 V N 7.534 127.471 119.914 0.038 0.000 2.487 31 V HA 0.596 4.719 4.120 0.004 0.000 0.298 31 V C -0.318 175.805 176.094 0.049 0.000 1.028 31 V CA -0.383 61.946 62.300 0.048 0.000 0.860 31 V CB 1.580 33.433 31.823 0.050 0.000 0.991 31 V HN 0.753 nan 8.190 nan 0.000 0.427 32 I N 3.344 123.949 120.570 0.058 0.000 2.569 32 I HA 0.953 5.125 4.170 0.004 0.000 0.296 32 I C 0.456 176.631 176.117 0.098 0.000 1.028 32 I CA -0.370 60.969 61.300 0.065 0.000 1.082 32 I CB 2.322 40.355 38.000 0.054 0.000 1.264 32 I HN 0.807 nan 8.210 nan 0.000 0.429 33 G N 2.807 111.679 108.800 0.119 0.000 2.338 33 G HA2 0.249 4.211 3.960 0.004 0.000 0.295 33 G HA3 0.249 4.211 3.960 0.004 0.000 0.295 33 G C -2.061 172.956 174.900 0.195 0.000 1.461 33 G CA -0.703 44.515 45.100 0.196 0.000 0.817 33 G HN 0.352 nan 8.290 nan 0.000 0.556 34 Y N 1.362 121.709 120.300 0.079 0.000 2.597 34 Y HA 0.360 4.914 4.550 0.007 0.000 0.336 34 Y C 1.952 177.786 175.900 -0.109 0.000 1.216 34 Y CA 0.747 58.798 58.100 -0.081 0.000 1.463 34 Y CB 1.509 39.816 38.460 -0.256 0.000 1.303 34 Y HN 0.722 nan 8.280 nan 0.000 0.576 35 S N 2.642 117.911 115.700 -0.717 0.000 2.406 35 S HA -0.335 4.138 4.470 0.004 0.000 0.242 35 S C 2.160 176.437 174.600 -0.538 0.000 1.079 35 S CA 2.653 60.495 58.200 -0.598 0.000 1.133 35 S CB -0.784 62.057 63.200 -0.598 0.000 1.005 35 S HN 0.994 nan 8.310 nan 0.000 0.443 36 T N -0.429 113.628 114.554 -0.830 0.000 2.684 36 T HA -0.144 4.209 4.350 0.004 0.000 0.267 36 T C 1.582 176.200 174.700 -0.138 0.000 1.036 36 T CA 1.902 63.752 62.100 -0.418 0.000 1.148 36 T CB -0.545 68.096 68.868 -0.380 0.000 0.863 36 T HN 0.610 nan 8.240 nan 0.000 0.436 37 Y N 1.034 121.293 120.300 -0.069 0.000 2.163 37 Y HA 0.048 4.599 4.550 0.002 0.000 0.288 37 Y C 2.746 178.635 175.900 -0.018 0.000 1.136 37 Y CA 0.018 58.117 58.100 -0.002 0.000 1.147 37 Y CB -1.313 37.176 38.460 0.048 0.000 0.987 37 Y HN 0.062 nan 8.280 nan 0.000 0.509 38 V N 0.465 120.446 119.914 0.113 0.000 2.332 38 V HA -0.312 3.810 4.120 0.004 0.000 0.248 38 V C 2.221 178.328 176.094 0.022 0.000 1.055 38 V CA 1.997 64.329 62.300 0.054 0.000 1.038 38 V CB -0.591 31.239 31.823 0.013 0.000 0.651 38 V HN 0.377 nan 8.190 nan 0.000 0.450 39 K N -0.340 120.051 120.400 -0.015 0.000 2.057 39 K HA -0.106 4.216 4.320 0.004 0.000 0.207 39 K C 2.131 178.738 176.600 0.011 0.000 1.049 39 K CA 1.267 57.544 56.287 -0.017 0.000 0.931 39 K CB -0.313 32.157 32.500 -0.050 0.000 0.714 39 K HN 0.357 nan 8.250 nan 0.000 0.440 40 L N 0.946 122.191 121.223 0.036 0.000 2.012 40 L HA -0.221 4.121 4.340 0.004 0.000 0.210 40 L C 2.345 179.240 176.870 0.042 0.000 1.073 40 L CA 1.236 56.106 54.840 0.050 0.000 0.748 40 L CB -0.440 41.671 42.059 0.087 0.000 0.891 40 L HN 0.186 nan 8.230 nan 0.000 0.431 41 L N -0.636 120.616 121.223 0.047 0.000 2.083 41 L HA -0.222 4.120 4.340 0.004 0.000 0.209 41 L C 2.585 179.471 176.870 0.026 0.000 1.083 41 L CA 1.262 56.123 54.840 0.036 0.000 0.752 41 L CB -0.512 41.572 42.059 0.042 0.000 0.899 41 L HN 0.342 nan 8.230 nan 0.000 0.433 42 E N 0.556 120.769 120.200 0.022 0.000 2.077 42 E HA -0.252 4.101 4.350 0.004 0.000 0.193 42 E C 2.002 178.610 176.600 0.013 0.000 0.989 42 E CA 1.289 57.698 56.400 0.015 0.000 0.800 42 E CB 0.090 29.795 29.700 0.008 0.000 0.746 42 E HN 0.472 nan 8.360 nan 0.000 0.452 43 E N -0.151 120.058 120.200 0.014 0.000 2.110 43 E HA -0.185 4.167 4.350 0.004 0.000 0.193 43 E C 2.025 178.634 176.600 0.015 0.000 0.988 43 E CA 1.263 57.671 56.400 0.013 0.000 0.804 43 E CB -0.051 29.658 29.700 0.015 0.000 0.745 43 E HN 0.401 nan 8.360 nan 0.000 0.458 44 M N -0.890 118.720 119.600 0.017 0.000 2.476 44 M HA 0.020 4.503 4.480 0.004 0.000 0.262 44 M C 1.181 177.489 176.300 0.013 0.000 1.079 44 M CA 0.949 56.258 55.300 0.016 0.000 1.104 44 M CB 0.306 32.916 32.600 0.016 0.000 1.409 44 M HN 0.252 nan 8.290 nan 0.000 0.467 45 G N 1.084 109.892 108.800 0.013 0.000 2.182 45 G HA2 -0.226 3.736 3.960 0.004 0.000 0.248 45 G HA3 -0.226 3.736 3.960 0.004 0.000 0.248 45 G C 0.355 175.263 174.900 0.013 0.000 1.042 45 G CA -0.185 44.922 45.100 0.012 0.000 0.775 45 G HN 0.481 nan 8.290 nan 0.000 0.501 46 L N -0.969 120.263 121.223 0.015 0.000 2.640 46 L HA 0.378 4.720 4.340 0.004 0.000 0.230 46 L C 2.007 178.889 176.870 0.021 0.000 1.123 46 L CA 0.113 54.963 54.840 0.017 0.000 0.900 46 L CB 0.132 42.201 42.059 0.017 0.000 1.146 46 L HN 0.296 nan 8.230 nan 0.000 0.484 47 L N 0.022 121.257 121.223 0.020 0.000 2.728 47 L HA 0.360 4.702 4.340 0.004 0.000 0.238 47 L C 1.122 178.003 176.870 0.018 0.000 1.143 47 L CA -0.392 54.462 54.840 0.022 0.000 0.937 47 L CB 0.129 42.201 42.059 0.022 0.000 1.225 47 L HN 0.074 nan 8.230 nan 0.000 0.507 48 A N 0.516 123.345 122.820 0.016 0.000 2.546 48 A HA 0.384 4.707 4.320 0.004 0.000 0.243 48 A C 1.470 179.063 177.584 0.015 0.000 1.063 48 A CA 0.799 52.844 52.037 0.014 0.000 0.757 48 A CB -0.258 18.749 19.000 0.012 0.000 0.991 48 A HN 0.618 nan 8.150 nan 0.000 0.503 49 G N 1.902 110.710 108.800 0.013 0.000 2.179 49 G HA2 -0.240 3.722 3.960 0.004 0.000 0.257 49 G HA3 -0.240 3.722 3.960 0.004 0.000 0.257 49 G C 0.037 174.946 174.900 0.016 0.000 1.010 49 G CA 0.974 46.082 45.100 0.013 0.000 0.736 49 G HN 0.981 nan 8.290 nan 0.000 0.513 50 K N -0.463 119.947 120.400 0.018 0.000 2.395 50 K HA 0.584 4.906 4.320 0.004 0.000 0.247 50 K C -0.366 176.245 176.600 0.018 0.000 0.973 50 K CA -0.995 55.304 56.287 0.021 0.000 0.828 50 K CB 2.127 34.642 32.500 0.026 0.000 1.272 50 K HN 0.159 nan 8.250 nan 0.000 0.439 51 E N 1.645 121.856 120.200 0.019 0.000 2.290 51 E HA 0.152 4.504 4.350 0.004 0.000 0.277 51 E C -1.187 175.425 176.600 0.020 0.000 1.035 51 E CA -0.451 55.959 56.400 0.016 0.000 0.873 51 E CB 0.856 30.565 29.700 0.015 0.000 1.029 51 E HN 0.214 nan 8.360 nan 0.000 0.419 52 V N 5.592 125.517 119.914 0.018 0.000 2.409 52 V HA 0.236 4.358 4.120 0.004 0.000 0.291 52 V C -0.389 175.715 176.094 0.018 0.000 1.020 52 V CA -0.802 61.510 62.300 0.020 0.000 0.848 52 V CB 1.690 33.523 31.823 0.016 0.000 0.990 52 V HN 0.458 nan 8.190 nan 0.000 0.430 53 V N 6.877 126.805 119.914 0.023 0.000 2.347 53 V HA 0.504 4.627 4.120 0.004 0.000 0.280 53 V C 0.759 176.869 176.094 0.027 0.000 1.021 53 V CA -0.384 61.930 62.300 0.023 0.000 0.847 53 V CB 1.152 32.991 31.823 0.026 0.000 0.990 53 V HN 1.025 nan 8.190 nan 0.000 0.444 54 R N 3.144 123.655 120.500 0.018 0.000 2.646 54 R HA 0.333 4.675 4.340 0.004 0.000 0.226 54 R C 0.214 176.524 176.300 0.017 0.000 0.928 54 R CA -0.556 55.551 56.100 0.011 0.000 1.010 54 R CB 0.359 30.646 30.300 -0.021 0.000 1.516 54 R HN 0.425 nan 8.270 nan 0.000 0.621 55 K N 1.741 122.150 120.400 0.014 0.000 2.416 55 K HA 0.226 4.548 4.320 0.004 0.000 0.283 55 K C 0.317 176.933 176.600 0.027 0.000 1.037 55 K CA 0.954 57.251 56.287 0.017 0.000 0.995 55 K CB 0.972 33.479 32.500 0.011 0.000 0.938 55 K HN 0.493 nan 8.250 nan 0.000 0.475 56 G N 2.911 111.731 108.800 0.034 0.000 2.162 56 G HA2 -0.236 3.726 3.960 0.004 0.000 0.260 56 G HA3 -0.236 3.726 3.960 0.004 0.000 0.260 56 G C 0.404 175.333 174.900 0.047 0.000 0.976 56 G CA -0.112 45.010 45.100 0.036 0.000 0.655 56 G HN 0.512 nan 8.290 nan 0.000 0.533 57 M N 1.335 120.976 119.600 0.069 0.000 2.738 57 M HA 0.213 4.696 4.480 0.004 0.000 0.295 57 M C 1.804 178.190 176.300 0.144 0.000 1.266 57 M CA 0.618 55.973 55.300 0.092 0.000 0.985 57 M CB -0.814 31.844 32.600 0.096 0.000 1.365 57 M HN 0.115 nan 8.290 nan 0.000 0.492 58 T N -0.013 114.609 114.554 0.114 0.000 2.812 58 T HA -0.005 4.347 4.350 0.004 0.000 0.264 58 T C 0.899 175.568 174.700 -0.052 0.000 1.042 58 T CA 1.049 63.200 62.100 0.084 0.000 1.140 58 T CB 0.219 69.123 68.868 0.060 0.000 0.870 58 T HN 0.338 nan 8.240 nan 0.000 0.445 59 E N 1.427 121.615 120.200 -0.020 0.000 2.313 59 E HA 0.182 4.534 4.350 0.004 0.000 0.272 59 E C 0.942 177.530 176.600 -0.021 0.000 1.038 59 E CA -0.108 56.269 56.400 -0.038 0.000 0.863 59 E CB 1.026 30.715 29.700 -0.018 0.000 1.060 59 E HN 0.466 nan 8.360 nan 0.000 0.402 60 E N 1.177 121.360 120.200 -0.029 0.000 2.072 60 E HA -0.175 4.177 4.350 0.004 0.000 0.191 60 E C 1.743 178.346 176.600 0.004 0.000 0.985 60 E CA 0.603 57.001 56.400 -0.004 0.000 0.801 60 E CB 0.012 29.710 29.700 -0.004 0.000 0.750 60 E HN 0.207 nan 8.360 nan 0.000 0.452 61 L N 1.685 122.906 121.223 -0.003 0.000 2.046 61 L HA -0.197 4.146 4.340 0.004 0.000 0.208 61 L C 1.810 178.680 176.870 0.001 0.000 1.077 61 L CA 1.682 56.520 54.840 -0.003 0.000 0.747 61 L CB -0.327 41.728 42.059 -0.005 0.000 0.896 61 L HN 0.055 nan 8.230 nan 0.000 0.432 62 D N -1.028 119.376 120.400 0.005 0.000 2.144 62 D HA -0.137 4.505 4.640 0.004 0.000 0.200 62 D C 2.331 178.641 176.300 0.018 0.000 0.978 62 D CA 0.848 54.854 54.000 0.011 0.000 0.833 62 D CB -0.019 40.789 40.800 0.014 0.000 0.961 62 D HN 0.318 nan 8.370 nan 0.000 0.470 63 R N 0.752 121.268 120.500 0.027 0.000 2.081 63 R HA -0.046 4.296 4.340 0.004 0.000 0.235 63 R C 2.317 178.632 176.300 0.025 0.000 1.131 63 R CA 1.179 57.302 56.100 0.039 0.000 0.960 63 R CB -0.262 30.076 30.300 0.063 0.000 0.856 63 R HN 0.081 nan 8.270 nan 0.000 0.436 64 A N 1.478 124.306 122.820 0.014 0.000 1.877 64 A HA -0.186 4.136 4.320 0.004 0.000 0.216 64 A C 1.947 179.526 177.584 -0.009 0.000 1.186 64 A CA 1.337 53.373 52.037 -0.002 0.000 0.620 64 A CB -0.341 18.653 19.000 -0.011 0.000 0.822 64 A HN 0.316 nan 8.150 nan 0.000 0.443 65 E N -0.786 119.410 120.200 -0.006 0.000 2.077 65 E HA -0.230 4.122 4.350 0.004 0.000 0.193 65 E C 2.061 178.658 176.600 -0.005 0.000 0.989 65 E CA 1.318 57.713 56.400 -0.008 0.000 0.800 65 E CB -0.119 29.578 29.700 -0.005 0.000 0.746 65 E HN 0.714 nan 8.360 nan 0.000 0.452 66 E N 1.138 121.339 120.200 0.003 0.000 2.051 66 E HA -0.184 4.168 4.350 0.004 0.000 0.192 66 E C 1.887 178.488 176.600 0.001 0.000 0.991 66 E CA 1.533 57.937 56.400 0.005 0.000 0.799 66 E CB -0.222 29.487 29.700 0.014 0.000 0.748 66 E HN 0.221 nan 8.360 nan 0.000 0.449 67 A N 0.333 123.153 122.820 0.001 0.000 1.902 67 A HA -0.122 4.200 4.320 0.004 0.000 0.217 67 A C 2.210 179.781 177.584 -0.021 0.000 1.181 67 A CA 1.523 53.556 52.037 -0.007 0.000 0.623 67 A CB -0.825 18.174 19.000 -0.002 0.000 0.818 67 A HN 0.389 nan 8.150 nan 0.000 0.443 68 L N 0.198 121.406 121.223 -0.024 0.000 2.017 68 L HA -0.136 4.206 4.340 0.004 0.000 0.208 68 L C 2.202 179.059 176.870 -0.022 0.000 1.073 68 L CA 2.408 57.229 54.840 -0.032 0.000 0.745 68 L CB -0.718 41.318 42.059 -0.038 0.000 0.894 68 L HN 0.525 nan 8.230 nan 0.000 0.432 69 E N -0.795 119.396 120.200 -0.014 0.000 2.110 69 E HA -0.227 4.125 4.350 0.004 0.000 0.193 69 E C 2.294 178.889 176.600 -0.008 0.000 0.988 69 E CA 1.126 57.521 56.400 -0.009 0.000 0.804 69 E CB -0.123 29.574 29.700 -0.005 0.000 0.745 69 E HN 0.483 nan 8.360 nan 0.000 0.458 70 R N 0.406 120.900 120.500 -0.010 0.000 2.075 70 R HA -0.063 4.280 4.340 0.004 0.000 0.232 70 R C 2.373 178.662 176.300 -0.018 0.000 1.126 70 R CA 1.069 57.163 56.100 -0.011 0.000 0.963 70 R CB -0.221 30.073 30.300 -0.009 0.000 0.858 70 R HN 0.096 nan 8.270 nan 0.000 0.435 71 A N 1.125 123.929 122.820 -0.026 0.000 1.898 71 A HA -0.115 4.207 4.320 0.004 0.000 0.216 71 A C 2.126 179.700 177.584 -0.016 0.000 1.181 71 A CA 1.084 53.099 52.037 -0.036 0.000 0.620 71 A CB -0.529 18.440 19.000 -0.052 0.000 0.819 71 A HN 0.185 nan 8.150 nan 0.000 0.442 72 L N 0.614 121.833 121.223 -0.008 0.000 2.191 72 L HA -0.152 4.190 4.340 0.004 0.000 0.212 72 L C 2.629 179.501 176.870 0.004 0.000 1.103 72 L CA 1.448 56.291 54.840 0.004 0.000 0.769 72 L CB -0.329 41.733 42.059 0.004 0.000 0.908 72 L HN 0.604 nan 8.230 nan 0.000 0.438 73 S N -1.037 114.662 115.700 -0.002 0.000 2.603 73 S HA 0.162 4.634 4.470 0.004 0.000 0.220 73 S C 1.430 176.029 174.600 -0.002 0.000 0.967 73 S CA 0.394 58.593 58.200 -0.001 0.000 0.920 73 S CB 0.421 63.620 63.200 -0.001 0.000 0.773 73 S HN 0.550 nan 8.310 nan 0.000 0.529 74 G N 0.055 108.852 108.800 -0.005 0.000 2.184 74 G HA2 -0.203 3.760 3.960 0.004 0.000 0.206 74 G HA3 -0.203 3.760 3.960 0.004 0.000 0.206 74 G C -0.157 174.735 174.900 -0.014 0.000 0.995 74 G CA -0.179 44.917 45.100 -0.007 0.000 0.651 74 G HN 0.580 nan 8.290 nan 0.000 0.511 75 Q N -0.033 119.755 119.800 -0.019 0.000 2.354 75 Q HA 0.523 4.865 4.340 0.004 0.000 0.244 75 Q C 0.432 176.404 176.000 -0.047 0.000 0.969 75 Q CA -0.149 55.640 55.803 -0.023 0.000 0.885 75 Q CB 0.683 29.410 28.738 -0.017 0.000 1.241 75 Q HN 0.321 nan 8.270 nan 0.000 0.461 76 R N 1.244 121.719 120.500 -0.041 0.000 2.287 76 R HA 0.276 4.618 4.340 0.004 0.000 0.327 76 R C -1.057 175.206 176.300 -0.061 0.000 1.109 76 R CA -0.263 55.793 56.100 -0.072 0.000 1.013 76 R CB 0.440 30.734 30.300 -0.009 0.000 1.126 76 R HN 0.281 nan 8.270 nan 0.000 0.503 77 V N 1.965 121.808 119.914 -0.118 0.000 2.532 77 V HA 0.592 4.714 4.120 0.004 0.000 0.295 77 V C 0.110 176.192 176.094 -0.020 0.000 1.041 77 V CA -0.882 61.383 62.300 -0.057 0.000 0.926 77 V CB 1.765 33.556 31.823 -0.054 0.000 0.992 77 V HN 0.755 nan 8.190 nan 0.000 0.457 78 A N 4.860 127.713 122.820 0.054 0.000 2.310 78 A HA 0.760 5.083 4.320 0.004 0.000 0.304 78 A C -1.094 176.537 177.584 0.079 0.000 1.231 78 A CA -0.440 51.665 52.037 0.113 0.000 0.799 78 A CB 0.885 19.964 19.000 0.133 0.000 1.162 78 A HN 0.763 nan 8.150 nan 0.000 0.486 79 L N 4.503 125.772 121.223 0.077 0.000 2.262 79 L HA 0.594 4.936 4.340 0.004 0.000 0.288 79 L C -0.637 176.275 176.870 0.070 0.000 1.035 79 L CA -0.183 54.697 54.840 0.067 0.000 0.820 79 L CB 1.272 43.360 42.059 0.048 0.000 1.204 79 L HN 0.400 nan 8.230 nan 0.000 0.424 80 V N 4.185 124.148 119.914 0.081 0.000 2.567 80 V HA 0.617 4.739 4.120 0.004 0.000 0.289 80 V C 0.296 176.411 176.094 0.035 0.000 1.049 80 V CA -0.307 62.023 62.300 0.050 0.000 0.969 80 V CB 1.466 33.326 31.823 0.061 0.000 0.995 80 V HN 0.904 nan 8.190 nan 0.000 0.471 81 S N 1.809 117.440 115.700 -0.115 0.000 2.536 81 S HA 0.668 5.141 4.470 0.004 0.000 0.287 81 S C 0.277 174.532 174.600 -0.575 0.000 1.101 81 S CA -0.413 57.639 58.200 -0.247 0.000 0.950 81 S CB 1.872 65.026 63.200 -0.076 0.000 1.056 81 S HN 1.116 nan 8.310 nan 0.000 0.481 82 G N 0.787 108.894 108.800 -1.156 0.000 2.544 82 G HA2 0.472 4.434 3.960 0.004 0.000 0.242 82 G HA3 0.472 4.434 3.960 0.004 0.000 0.242 82 G C 0.982 175.735 174.900 -0.244 0.000 1.247 82 G CA 0.343 44.978 45.100 -0.775 0.000 0.840 82 G HN 1.263 nan 8.290 nan 0.000 0.578 83 G N 0.636 109.365 108.800 -0.119 0.000 2.602 83 G HA2 -0.304 3.659 3.960 0.004 0.000 0.310 83 G HA3 -0.304 3.659 3.960 0.004 0.000 0.310 83 G C 0.222 175.094 174.900 -0.047 0.000 1.183 83 G CA 0.786 45.869 45.100 -0.027 0.000 0.979 83 G HN 0.961 nan 8.290 nan 0.000 0.545 84 D N 1.143 121.530 120.400 -0.022 0.000 2.362 84 D HA 0.515 5.157 4.640 0.004 0.000 0.247 84 D C -1.606 174.662 176.300 -0.052 0.000 1.050 84 D CA -1.647 52.327 54.000 -0.043 0.000 0.839 84 D CB 2.126 42.901 40.800 -0.042 0.000 1.283 84 D HN 0.009 nan 8.370 nan 0.000 0.477 85 P HA 0.049 nan 4.420 nan 0.000 0.222 85 P C 1.050 178.312 177.300 -0.064 0.000 1.147 85 P CA 0.596 63.669 63.100 -0.046 0.000 0.790 85 P CB 0.287 31.966 31.700 -0.035 0.000 0.780 86 G N -1.276 107.471 108.800 -0.089 0.000 2.985 86 G HA2 0.070 4.032 3.960 0.004 0.000 0.209 86 G HA3 0.070 4.032 3.960 0.004 0.000 0.209 86 G C 0.343 175.114 174.900 -0.214 0.000 1.165 86 G CA 0.072 45.096 45.100 -0.126 0.000 0.776 86 G HN 0.133 nan 8.290 nan 0.000 0.541 87 I N 1.085 121.518 120.570 -0.228 0.000 2.428 87 I HA 0.296 4.469 4.170 0.004 0.000 0.279 87 I C -0.415 175.498 176.117 -0.339 0.000 1.040 87 I CA -1.427 59.606 61.300 -0.445 0.000 1.171 87 I CB -0.267 37.526 38.000 -0.346 0.000 1.312 87 I HN 0.223 nan 8.210 nan 0.000 0.470 88 Y N 2.617 122.819 120.300 -0.163 0.000 3.491 88 Y HA -0.217 4.335 4.550 0.003 0.000 0.215 88 Y C 1.188 177.067 175.900 -0.036 0.000 1.219 88 Y CA 0.865 58.900 58.100 -0.108 0.000 1.485 88 Y CB -1.904 36.472 38.460 -0.140 0.000 1.450 88 Y HN 0.617 nan 8.280 nan 0.000 0.603 89 G N -1.601 107.220 108.800 0.034 0.000 3.122 89 G HA2 0.539 4.501 3.960 0.004 0.000 0.180 89 G HA3 0.539 4.501 3.960 0.004 0.000 0.180 89 G C 0.713 175.631 174.900 0.030 0.000 1.279 89 G CA -0.444 44.684 45.100 0.047 0.000 0.987 89 G HN 0.038 nan 8.290 nan 0.000 0.589 90 M N 0.621 120.236 119.600 0.026 0.000 2.558 90 M HA 0.159 4.641 4.480 0.004 0.000 0.255 90 M C 2.614 178.905 176.300 -0.015 0.000 1.113 90 M CA 0.630 55.940 55.300 0.017 0.000 1.097 90 M CB -0.910 31.710 32.600 0.034 0.000 1.426 90 M HN 0.558 nan 8.290 nan 0.000 0.488 91 A N 0.889 123.690 122.820 -0.032 0.000 1.883 91 A HA -0.085 4.237 4.320 0.004 0.000 0.217 91 A C 2.456 180.004 177.584 -0.061 0.000 1.186 91 A CA 2.286 54.292 52.037 -0.052 0.000 0.624 91 A CB -0.850 18.113 19.000 -0.062 0.000 0.822 91 A HN 0.445 nan 8.150 nan 0.000 0.444 92 A N 0.063 122.850 122.820 -0.055 0.000 1.858 92 A HA -0.012 4.310 4.320 0.004 0.000 0.216 92 A C 0.333 177.889 177.584 -0.047 0.000 1.190 92 A CA 1.816 53.820 52.037 -0.054 0.000 0.617 92 A CB -1.756 17.217 19.000 -0.046 0.000 0.827 92 A HN 0.440 nan 8.150 nan 0.000 0.443 93 P HA -0.128 nan 4.420 nan 0.000 0.216 93 P C 1.643 178.917 177.300 -0.044 0.000 1.153 93 P CA 1.490 64.573 63.100 -0.028 0.000 0.858 93 P CB -0.127 31.566 31.700 -0.012 0.000 0.789 94 V N -0.672 119.210 119.914 -0.053 0.000 2.261 94 V HA -0.224 3.898 4.120 0.004 0.000 0.246 94 V C 2.461 178.486 176.094 -0.114 0.000 1.047 94 V CA 1.681 63.935 62.300 -0.076 0.000 1.015 94 V CB -1.239 30.537 31.823 -0.077 0.000 0.642 94 V HN 0.064 nan 8.190 nan 0.000 0.446 95 L N -0.393 120.756 121.223 -0.124 0.000 2.046 95 L HA -0.197 4.145 4.340 0.004 0.000 0.208 95 L C 2.583 179.380 176.870 -0.121 0.000 1.077 95 L CA 1.678 56.422 54.840 -0.159 0.000 0.747 95 L CB -0.612 41.364 42.059 -0.139 0.000 0.896 95 L HN 0.400 nan 8.230 nan 0.000 0.432 96 E N -0.197 119.953 120.200 -0.082 0.000 2.153 96 E HA -0.250 4.102 4.350 0.004 0.000 0.194 96 E C 2.061 178.627 176.600 -0.057 0.000 0.988 96 E CA 0.938 57.302 56.400 -0.060 0.000 0.811 96 E CB -0.067 29.608 29.700 -0.042 0.000 0.746 96 E HN 0.257 nan 8.360 nan 0.000 0.466 97 L N 0.406 121.592 121.223 -0.062 0.000 2.072 97 L HA -0.101 4.241 4.340 0.004 0.000 0.205 97 L C 2.102 178.933 176.870 -0.065 0.000 1.079 97 L CA 1.593 56.401 54.840 -0.054 0.000 0.752 97 L CB -0.203 41.826 42.059 -0.049 0.000 0.906 97 L HN 0.111 nan 8.230 nan 0.000 0.436 98 M N -0.788 118.751 119.600 -0.102 0.000 2.159 98 M HA -0.228 4.254 4.480 0.004 0.000 0.263 98 M C 2.203 178.451 176.300 -0.088 0.000 1.063 98 M CA 2.033 57.259 55.300 -0.123 0.000 1.110 98 M CB -0.485 31.968 32.600 -0.245 0.000 1.374 98 M HN 0.376 nan 8.290 nan 0.000 0.411 99 E N 0.747 120.897 120.200 -0.084 0.000 2.051 99 E HA -0.262 4.090 4.350 0.004 0.000 0.192 99 E C 1.914 178.497 176.600 -0.027 0.000 0.991 99 E CA 1.419 57.791 56.400 -0.048 0.000 0.799 99 E CB -0.050 29.622 29.700 -0.046 0.000 0.748 99 E HN 0.529 nan 8.360 nan 0.000 0.449 100 E N 0.271 120.452 120.200 -0.030 0.000 2.118 100 E HA -0.197 4.156 4.350 0.004 0.000 0.195 100 E C 1.987 178.578 176.600 -0.014 0.000 0.992 100 E CA 0.898 57.286 56.400 -0.019 0.000 0.804 100 E CB 0.067 29.755 29.700 -0.020 0.000 0.741 100 E HN 0.188 nan 8.360 nan 0.000 0.458 101 R N -0.910 119.580 120.500 -0.018 0.000 2.323 101 R HA 0.039 4.381 4.340 0.004 0.000 0.198 101 R C 1.119 177.419 176.300 0.001 0.000 0.988 101 R CA 0.513 56.608 56.100 -0.009 0.000 1.041 101 R CB 0.244 30.536 30.300 -0.013 0.000 0.926 101 R HN 0.303 nan 8.270 nan 0.000 0.476 102 G N 1.715 110.516 108.800 0.002 0.000 2.176 102 G HA2 -0.273 3.689 3.960 0.004 0.000 0.252 102 G HA3 -0.273 3.689 3.960 0.004 0.000 0.252 102 G C 0.089 175.009 174.900 0.034 0.000 1.024 102 G CA -0.164 44.946 45.100 0.016 0.000 0.755 102 G HN 0.191 nan 8.290 nan 0.000 0.507 103 L N -0.159 121.085 121.223 0.035 0.000 2.456 103 L HA 0.322 4.664 4.340 0.004 0.000 0.272 103 L C 0.610 177.569 176.870 0.148 0.000 1.189 103 L CA 0.070 54.959 54.840 0.082 0.000 0.846 103 L CB 0.499 42.597 42.059 0.065 0.000 1.111 103 L HN 0.006 nan 8.230 nan 0.000 0.475 104 K N 3.212 123.711 120.400 0.166 0.000 2.203 104 K HA 0.423 4.746 4.320 0.004 0.000 0.251 104 K C -0.570 176.124 176.600 0.155 0.000 0.944 104 K CA -0.942 55.440 56.287 0.158 0.000 0.829 104 K CB 1.938 34.482 32.500 0.075 0.000 1.125 104 K HN 0.428 nan 8.250 nan 0.000 0.430 105 R N 0.960 121.492 120.500 0.054 0.000 2.389 105 R HA 0.130 4.472 4.340 0.004 0.000 0.295 105 R C 0.559 176.760 176.300 -0.166 0.000 1.075 105 R CA -0.044 55.889 56.100 -0.280 0.000 1.005 105 R CB 0.375 30.468 30.300 -0.346 0.000 0.987 105 R HN 0.467 nan 8.270 nan 0.000 0.452 106 V N 0.539 120.339 119.914 -0.190 0.000 3.070 106 V HA 0.278 4.400 4.120 0.004 0.000 0.345 106 V C -0.347 175.693 176.094 -0.090 0.000 1.403 106 V CA 0.117 62.360 62.300 -0.095 0.000 1.155 106 V CB 0.501 32.296 31.823 -0.046 0.000 1.140 106 V HN 0.910 nan 8.190 nan 0.000 0.505 107 D N -0.812 119.513 120.400 -0.125 0.000 2.520 107 D HA 0.273 4.915 4.640 0.004 0.000 0.223 107 D C 1.603 177.862 176.300 -0.068 0.000 1.186 107 D CA 0.435 54.387 54.000 -0.080 0.000 0.821 107 D CB 0.366 41.126 40.800 -0.065 0.000 1.072 107 D HN 0.770 nan 8.370 nan 0.000 0.518 108 G N -0.145 108.606 108.800 -0.080 0.000 2.175 108 G HA2 -0.182 3.780 3.960 0.004 0.000 0.265 108 G HA3 -0.182 3.780 3.960 0.004 0.000 0.265 108 G C 0.714 175.584 174.900 -0.049 0.000 0.979 108 G CA 0.330 45.397 45.100 -0.055 0.000 0.663 108 G HN 0.813 nan 8.290 nan 0.000 0.533 109 G N -1.353 107.407 108.800 -0.066 0.000 2.557 109 G HA2 0.778 4.740 3.960 0.004 0.000 0.292 109 G HA3 0.778 4.740 3.960 0.004 0.000 0.292 109 G C 0.133 175.011 174.900 -0.037 0.000 1.237 109 G CA 0.273 45.348 45.100 -0.043 0.000 0.978 109 G HN 1.546 nan 8.290 nan 0.000 0.498 110 V N -2.526 117.381 119.914 -0.013 0.000 2.914 110 V HA 0.944 5.066 4.120 0.004 0.000 0.314 110 V C 0.914 177.018 176.094 0.016 0.000 1.084 110 V CA 0.241 62.543 62.300 0.003 0.000 0.963 110 V CB 0.722 32.548 31.823 0.004 0.000 1.025 110 V HN 2.384 nan 8.190 nan 0.000 0.432 111 G N 1.960 110.780 108.800 0.033 0.000 2.552 111 G HA2 -0.160 3.803 3.960 0.004 0.000 0.265 111 G HA3 -0.160 3.803 3.960 0.004 0.000 0.265 111 G C -0.775 174.158 174.900 0.056 0.000 1.234 111 G CA 0.339 45.461 45.100 0.036 0.000 0.944 111 G HN 1.235 nan 8.290 nan 0.000 0.568 112 L N 0.441 121.683 121.223 0.032 0.000 2.376 112 L HA 0.546 4.889 4.340 0.004 0.000 0.258 112 L C -1.956 174.914 176.870 0.000 0.000 1.013 112 L CA -1.844 53.010 54.840 0.023 0.000 0.822 112 L CB 2.034 44.099 42.059 0.010 0.000 1.388 112 L HN 0.567 nan 8.230 nan 0.000 0.413 113 P HA 0.526 nan 4.420 nan 0.000 0.273 113 P C -0.700 176.554 177.300 -0.077 0.000 1.250 113 P CA -0.288 62.729 63.100 -0.138 0.000 0.793 113 P CB 0.742 32.319 31.700 -0.205 0.000 1.011 114 G N -0.432 108.268 108.800 -0.166 0.000 2.632 114 G HA2 0.497 4.459 3.960 0.004 0.000 0.292 114 G HA3 0.497 4.459 3.960 0.004 0.000 0.292 114 G C -1.603 173.254 174.900 -0.071 0.000 1.465 114 G CA -0.888 44.159 45.100 -0.088 0.000 0.824 114 G HN 0.362 nan 8.290 nan 0.000 0.509 115 R N 0.127 120.541 120.500 -0.144 0.000 2.294 115 R HA 0.598 4.940 4.340 0.004 0.000 0.319 115 R C -1.236 174.846 176.300 -0.363 0.000 0.984 115 R CA -0.345 55.747 56.100 -0.013 0.000 0.861 115 R CB 1.318 31.667 30.300 0.082 0.000 1.104 115 R HN 0.337 nan 8.270 nan 0.000 0.451 116 F N 0.718 120.698 119.950 0.050 0.000 2.577 116 F HA 0.720 5.249 4.527 0.003 0.000 0.318 116 F C 0.150 175.964 175.800 0.023 0.000 1.065 116 F CA -0.806 57.207 58.000 0.023 0.000 0.929 116 F CB 2.184 41.185 39.000 0.002 0.000 1.237 116 F HN 0.516 nan 8.300 nan 0.000 0.468 117 A N 0.668 123.597 122.820 0.183 0.000 2.556 117 A HA 0.973 5.295 4.320 0.004 0.000 0.294 117 A C -0.792 176.844 177.584 0.086 0.000 1.091 117 A CA -0.278 51.824 52.037 0.108 0.000 0.704 117 A CB 1.768 20.805 19.000 0.063 0.000 1.300 117 A HN 1.173 nan 8.150 nan 0.000 0.406 118 G N -1.024 107.811 108.800 0.059 0.000 2.600 118 G HA2 0.497 4.460 3.960 0.004 0.000 0.293 118 G HA3 0.497 4.460 3.960 0.004 0.000 0.293 118 G C -0.228 174.690 174.900 0.029 0.000 1.408 118 G CA -0.363 44.762 45.100 0.042 0.000 0.782 118 G HN 0.446 nan 8.290 nan 0.000 0.482 119 E N 0.073 120.286 120.200 0.022 0.000 2.219 119 E HA -0.140 4.212 4.350 0.004 0.000 0.198 119 E C 1.876 178.485 176.600 0.015 0.000 0.998 119 E CA 1.413 57.823 56.400 0.016 0.000 0.818 119 E CB 0.143 29.851 29.700 0.013 0.000 0.741 119 E HN 0.754 nan 8.360 nan 0.000 0.477 120 E N 0.101 120.311 120.200 0.016 0.000 2.285 120 E HA 0.118 4.471 4.350 0.004 0.000 0.194 120 E C 1.127 177.736 176.600 0.015 0.000 0.997 120 E CA 0.564 56.972 56.400 0.013 0.000 0.845 120 E CB 0.303 30.009 29.700 0.010 0.000 0.782 120 E HN 0.231 nan 8.360 nan 0.000 0.491 121 G N 1.152 109.965 108.800 0.022 0.000 2.302 121 G HA2 -0.018 3.944 3.960 0.004 0.000 0.264 121 G HA3 -0.018 3.944 3.960 0.004 0.000 0.264 121 G C -1.622 173.301 174.900 0.039 0.000 1.335 121 G CA -0.437 44.678 45.100 0.025 0.000 0.982 121 G HN 0.160 nan 8.290 nan 0.000 0.473 122 E N -1.979 118.248 120.200 0.045 0.000 2.392 122 E HA 0.766 5.118 4.350 0.004 0.000 0.269 122 E C -1.605 175.045 176.600 0.083 0.000 0.924 122 E CA -1.176 55.268 56.400 0.073 0.000 0.784 122 E CB 2.808 32.549 29.700 0.068 0.000 1.292 122 E HN 1.472 nan 8.360 nan 0.000 0.447 123 V N 2.023 122.017 119.914 0.134 0.000 2.777 123 V HA 0.475 4.597 4.120 0.004 0.000 0.306 123 V C -1.982 174.255 176.094 0.238 0.000 1.112 123 V CA -0.791 61.589 62.300 0.134 0.000 0.917 123 V CB 1.661 33.526 31.823 0.070 0.000 1.018 123 V HN 0.734 nan 8.190 nan 0.000 0.426 124 F N 7.830 127.807 119.950 0.044 0.000 2.371 124 F HA 0.700 5.228 4.527 0.003 0.000 0.363 124 F C -0.687 175.166 175.800 0.089 0.000 1.122 124 F CA -0.667 57.385 58.000 0.087 0.000 1.129 124 F CB 1.350 40.382 39.000 0.054 0.000 1.173 124 F HN 0.558 nan 8.300 nan 0.000 0.489 125 L N 6.584 127.657 121.223 -0.251 0.000 2.295 125 L HA 0.841 5.183 4.340 0.004 0.000 0.285 125 L C -0.983 175.705 176.870 -0.303 0.000 1.035 125 L CA -0.203 54.519 54.840 -0.195 0.000 0.806 125 L CB 0.995 43.012 42.059 -0.070 0.000 1.214 125 L HN 0.718 nan 8.230 nan 0.000 0.426 126 A N 4.386 127.167 122.820 -0.065 0.000 2.515 126 A HA 0.802 5.124 4.320 0.004 0.000 0.298 126 A C -1.664 175.949 177.584 0.048 0.000 1.059 126 A CA -0.585 51.440 52.037 -0.020 0.000 0.698 126 A CB 1.848 20.876 19.000 0.046 0.000 1.289 126 A HN 0.447 nan 8.150 nan 0.000 0.404 127 V N 3.317 123.225 119.914 -0.010 0.000 2.409 127 V HA 0.365 4.487 4.120 0.004 0.000 0.291 127 V C -0.634 175.439 176.094 -0.035 0.000 1.020 127 V CA -0.488 61.804 62.300 -0.013 0.000 0.848 127 V CB 1.442 33.247 31.823 -0.030 0.000 0.990 127 V HN 0.686 nan 8.190 nan 0.000 0.430 128 I N 7.972 128.520 120.570 -0.036 0.000 2.297 128 I HA 0.343 4.515 4.170 0.004 0.000 0.291 128 I C -1.957 174.130 176.117 -0.050 0.000 1.033 128 I CA -2.462 58.803 61.300 -0.059 0.000 1.253 128 I CB 1.347 39.306 38.000 -0.070 0.000 1.396 128 I HN 0.393 nan 8.210 nan 0.000 0.476 129 P HA 0.284 nan 4.420 nan 0.000 0.272 129 P C -0.086 177.185 177.300 -0.050 0.000 1.230 129 P CA 0.041 63.112 63.100 -0.048 0.000 0.788 129 P CB 1.557 33.230 31.700 -0.045 0.000 0.949 130 G N -0.193 108.579 108.800 -0.048 0.000 2.695 130 G HA2 0.421 4.383 3.960 0.004 0.000 0.290 130 G HA3 0.421 4.383 3.960 0.004 0.000 0.290 130 G C -1.192 173.685 174.900 -0.038 0.000 1.410 130 G CA -0.673 44.397 45.100 -0.050 0.000 0.844 130 G HN 0.308 nan 8.290 nan 0.000 0.478 131 V N 1.190 121.078 119.914 -0.044 0.000 2.450 131 V HA 0.254 4.376 4.120 0.004 0.000 0.281 131 V C 1.274 177.371 176.094 0.005 0.000 1.019 131 V CA 0.182 62.465 62.300 -0.029 0.000 1.062 131 V CB 0.661 32.447 31.823 -0.061 0.000 0.979 131 V HN 0.795 nan 8.190 nan 0.000 0.477 132 T N 4.568 119.146 114.554 0.040 0.000 2.828 132 T HA 0.418 4.770 4.350 0.004 0.000 0.290 132 T C 1.423 176.201 174.700 0.129 0.000 1.019 132 T CA 0.152 62.320 62.100 0.112 0.000 1.031 132 T CB 1.341 70.300 68.868 0.152 0.000 1.001 132 T HN 0.849 nan 8.240 nan 0.000 0.531 133 A N 3.103 126.027 122.820 0.174 0.000 1.927 133 A HA -0.046 4.276 4.320 0.004 0.000 0.220 133 A C 2.645 180.197 177.584 -0.053 0.000 1.185 133 A CA 2.568 54.610 52.037 0.008 0.000 0.639 133 A CB -1.485 17.403 19.000 -0.186 0.000 0.820 133 A HN 1.114 nan 8.150 nan 0.000 0.451 134 A N 0.390 123.210 122.820 0.000 0.000 1.859 134 A HA -0.304 4.018 4.320 0.004 0.000 0.217 134 A C 1.881 179.471 177.584 0.011 0.000 1.198 134 A CA 2.159 54.199 52.037 0.005 0.000 0.629 134 A CB -1.038 18.049 19.000 0.145 0.000 0.830 134 A HN 0.743 nan 8.150 nan 0.000 0.446 135 N N -0.032 118.693 118.700 0.042 0.000 2.270 135 N HA 0.081 4.823 4.740 0.004 0.000 0.181 135 N C 1.870 177.411 175.510 0.052 0.000 1.016 135 N CA 1.046 54.115 53.050 0.032 0.000 0.870 135 N CB -0.264 38.239 38.487 0.027 0.000 0.979 135 N HN 0.510 nan 8.380 nan 0.000 0.431 136 A N 0.967 123.830 122.820 0.072 0.000 1.877 136 A HA -0.118 4.204 4.320 0.004 0.000 0.216 136 A C 2.415 180.110 177.584 0.184 0.000 1.186 136 A CA 1.775 53.910 52.037 0.163 0.000 0.620 136 A CB -1.027 18.071 19.000 0.164 0.000 0.822 136 A HN 0.228 nan 8.150 nan 0.000 0.443 137 V N -2.568 117.387 119.914 0.067 0.000 2.548 137 V HA 0.051 4.173 4.120 0.004 0.000 0.249 137 V C 2.477 178.569 176.094 -0.003 0.000 1.055 137 V CA 1.653 63.961 62.300 0.013 0.000 1.065 137 V CB -1.337 30.463 31.823 -0.038 0.000 0.681 137 V HN 0.509 nan 8.190 nan 0.000 0.462 138 A N 1.894 124.705 122.820 -0.015 0.000 1.933 138 A HA -0.171 4.151 4.320 0.004 0.000 0.218 138 A C 2.579 180.166 177.584 0.005 0.000 1.175 138 A CA 2.531 54.541 52.037 -0.045 0.000 0.628 138 A CB -1.087 17.882 19.000 -0.051 0.000 0.814 138 A HN 1.006 nan 8.150 nan 0.000 0.444 139 S N -0.357 115.377 115.700 0.056 0.000 2.447 139 S HA 0.020 4.492 4.470 0.004 0.000 0.233 139 S C 1.434 176.077 174.600 0.073 0.000 1.006 139 S CA 1.250 59.503 58.200 0.088 0.000 0.957 139 S CB -0.476 62.819 63.200 0.159 0.000 0.773 139 S HN 0.451 nan 8.310 nan 0.000 0.507 140 L N -0.092 121.151 121.223 0.033 0.000 2.607 140 L HA 0.385 4.727 4.340 0.004 0.000 0.228 140 L C 1.657 178.536 176.870 0.015 0.000 1.123 140 L CA 0.116 54.943 54.840 -0.022 0.000 0.890 140 L CB -0.095 41.896 42.059 -0.113 0.000 1.103 140 L HN 0.302 nan 8.230 nan 0.000 0.468 141 L N -1.668 119.581 121.223 0.042 0.000 2.526 141 L HA 0.423 4.765 4.340 0.004 0.000 0.210 141 L C 1.298 178.255 176.870 0.146 0.000 1.048 141 L CA 0.690 55.591 54.840 0.102 0.000 0.852 141 L CB 0.476 42.576 42.059 0.068 0.000 1.128 141 L HN 0.316 nan 8.230 nan 0.000 0.482 142 G N -0.199 108.658 108.800 0.094 0.000 1.884 142 G HA2 -0.152 3.810 3.960 0.004 0.000 0.053 142 G HA3 -0.152 3.810 3.960 0.004 0.000 0.053 142 G C -0.245 174.700 174.900 0.075 0.000 0.780 142 G CA 0.200 45.373 45.100 0.122 0.000 1.118 142 G HN 0.124 nan 8.290 nan 0.000 0.344 143 S N 1.311 117.058 115.700 0.080 0.000 2.740 143 S HA 0.500 4.972 4.470 0.004 0.000 0.244 143 S C -1.106 173.482 174.600 -0.019 0.000 1.101 143 S CA 0.369 58.589 58.200 0.035 0.000 1.123 143 S CB 1.899 65.138 63.200 0.066 0.000 1.012 143 S HN 0.524 nan 8.310 nan 0.000 0.491 144 P HA -0.051 nan 4.420 nan 0.000 0.218 144 P C 0.935 178.101 177.300 -0.224 0.000 1.148 144 P CA 0.847 63.664 63.100 -0.473 0.000 0.822 144 P CB -0.051 30.924 31.700 -1.208 0.000 0.784 145 L N -1.382 119.764 121.223 -0.129 0.000 2.741 145 L HA 0.332 4.674 4.340 0.004 0.000 0.237 145 L C 2.229 179.106 176.870 0.011 0.000 1.178 145 L CA -0.018 54.799 54.840 -0.039 0.000 0.973 145 L CB -0.630 41.411 42.059 -0.031 0.000 1.255 145 L HN -0.150 nan 8.230 nan 0.000 0.498 146 A N -0.891 121.939 122.820 0.017 0.000 2.234 146 A HA -0.138 4.184 4.320 0.004 0.000 0.216 146 A C 1.026 178.624 177.584 0.024 0.000 1.167 146 A CA 1.319 53.369 52.037 0.022 0.000 0.698 146 A CB -0.511 18.510 19.000 0.036 0.000 0.779 146 A HN 0.454 nan 8.150 nan 0.000 0.475 147 H N -0.734 118.339 119.070 0.006 0.000 3.043 147 H HA 0.251 4.809 4.556 0.004 0.000 0.302 147 H C -1.070 174.273 175.328 0.025 0.000 1.506 147 H CA -0.995 55.054 56.048 0.003 0.000 1.282 147 H CB 0.849 30.603 29.762 -0.014 0.000 1.914 147 H HN 0.137 nan 8.280 nan 0.000 0.625 148 D N 1.165 121.796 120.400 0.385 0.000 2.533 148 D HA 0.102 4.744 4.640 0.004 0.000 0.236 148 D C -0.283 176.222 176.300 0.342 0.000 1.137 148 D CA 0.937 55.101 54.000 0.274 0.000 0.867 148 D CB 0.423 41.302 40.800 0.132 0.000 1.170 148 D HN 0.304 nan 8.370 nan 0.000 0.474 149 T N 1.015 115.796 114.554 0.378 0.000 2.909 149 T HA 0.489 4.841 4.350 0.004 0.000 0.299 149 T C -0.219 174.568 174.700 0.145 0.000 1.073 149 T CA -0.797 61.479 62.100 0.293 0.000 0.999 149 T CB 1.247 70.200 68.868 0.141 0.000 1.098 149 T HN 0.648 nan 8.240 nan 0.000 0.477 150 C N 2.208 121.512 119.300 0.006 0.000 2.456 150 C HA 0.876 5.339 4.460 0.004 0.000 0.325 150 C C -0.629 174.349 174.990 -0.020 0.000 1.217 150 C CA -1.165 57.747 59.018 -0.177 0.000 1.687 150 C CB -0.653 26.845 27.740 -0.404 0.000 2.270 150 C HN 0.859 nan 8.230 nan 0.000 0.499 151 L N 4.002 125.228 121.223 0.004 0.000 2.287 151 L HA 0.660 5.002 4.340 0.004 0.000 0.287 151 L C -0.511 176.444 176.870 0.141 0.000 1.022 151 L CA -0.447 54.477 54.840 0.141 0.000 0.814 151 L CB 1.149 43.279 42.059 0.118 0.000 1.217 151 L HN 0.567 nan 8.230 nan 0.000 0.420 152 I N 1.972 122.650 120.570 0.181 0.000 2.533 152 I HA 0.283 4.455 4.170 0.004 0.000 0.290 152 I C 0.003 176.133 176.117 0.022 0.000 1.056 152 I CA -0.297 61.057 61.300 0.090 0.000 1.057 152 I CB 2.019 40.023 38.000 0.007 0.000 1.240 152 I HN 0.502 nan 8.210 nan 0.000 0.423 153 S N 5.703 121.301 115.700 -0.169 0.000 2.508 153 S HA 0.559 5.031 4.470 0.004 0.000 0.284 153 S C 0.554 175.063 174.600 -0.151 0.000 1.192 153 S CA -0.538 57.438 58.200 -0.373 0.000 1.070 153 S CB 0.817 63.500 63.200 -0.863 0.000 1.004 153 S HN 0.549 nan 8.310 nan 0.000 0.493 154 L N 3.575 124.742 121.223 -0.092 0.000 2.653 154 L HA 0.251 4.593 4.340 0.004 0.000 0.231 154 L C 0.970 177.832 176.870 -0.015 0.000 1.153 154 L CA -0.124 54.718 54.840 0.004 0.000 0.933 154 L CB 0.163 42.222 42.059 0.000 0.000 1.175 154 L HN 0.599 nan 8.230 nan 0.000 0.473 155 S N 1.105 116.766 115.700 -0.065 0.000 2.422 155 S HA 0.084 4.556 4.470 0.004 0.000 0.283 155 S C 0.496 175.104 174.600 0.014 0.000 1.163 155 S CA -0.701 57.469 58.200 -0.049 0.000 1.054 155 S CB 0.394 63.547 63.200 -0.079 0.000 0.967 155 S HN 0.410 nan 8.310 nan 0.000 0.499 156 D N 4.543 124.978 120.400 0.059 0.000 2.491 156 D HA 0.060 4.702 4.640 0.004 0.000 0.228 156 D C 1.143 177.496 176.300 0.089 0.000 1.183 156 D CA -0.423 53.654 54.000 0.129 0.000 0.827 156 D CB 0.088 41.045 40.800 0.262 0.000 0.989 156 D HN 0.431 nan 8.370 nan 0.000 0.494 157 L N -0.225 121.023 121.223 0.043 0.000 2.027 157 L HA 0.108 4.451 4.340 0.004 0.000 0.206 157 L C 1.362 178.253 176.870 0.036 0.000 1.074 157 L CA 1.774 56.633 54.840 0.032 0.000 0.745 157 L CB -0.142 41.920 42.059 0.006 0.000 0.898 157 L HN 0.223 nan 8.230 nan 0.000 0.433 158 L N -1.474 119.767 121.223 0.030 0.000 2.808 158 L HA 0.247 4.589 4.340 0.004 0.000 0.246 158 L C -0.311 176.580 176.870 0.036 0.000 1.153 158 L CA -0.160 54.697 54.840 0.029 0.000 0.956 158 L CB 0.105 42.176 42.059 0.020 0.000 1.270 158 L HN 0.056 nan 8.230 nan 0.000 0.528 159 T N 0.649 115.232 114.554 0.049 0.000 2.881 159 T HA 0.356 4.708 4.350 0.004 0.000 0.291 159 T C -2.568 172.184 174.700 0.087 0.000 0.990 159 T CA -1.275 60.855 62.100 0.050 0.000 0.976 159 T CB 2.221 71.109 68.868 0.032 0.000 0.970 159 T HN -0.254 nan 8.240 nan 0.000 0.438 160 P HA -0.024 nan 4.420 nan 0.000 0.265 160 P C 0.716 178.115 177.300 0.166 0.000 1.193 160 P CA -0.353 62.825 63.100 0.130 0.000 0.765 160 P CB 0.615 32.367 31.700 0.086 0.000 0.823 161 W N 6.297 127.655 121.300 0.096 0.000 2.321 161 W HA -0.133 4.529 4.660 0.003 0.000 0.306 161 W C -1.425 175.162 176.519 0.114 0.000 1.217 161 W CA 1.477 58.899 57.345 0.129 0.000 1.257 161 W CB -1.736 27.881 29.460 0.261 0.000 1.145 161 W HN 0.440 nan 8.180 nan 0.000 0.509 162 P HA -0.217 nan 4.420 nan 0.000 0.218 162 P C 1.746 178.959 177.300 -0.144 0.000 1.146 162 P CA 1.565 64.629 63.100 -0.060 0.000 0.813 162 P CB -0.430 31.305 31.700 0.058 0.000 0.778 163 L N -0.959 120.193 121.223 -0.118 0.000 2.109 163 L HA -0.047 4.295 4.340 0.004 0.000 0.207 163 L C 2.037 178.786 176.870 -0.202 0.000 1.086 163 L CA 1.601 56.373 54.840 -0.113 0.000 0.760 163 L CB -1.100 40.923 42.059 -0.060 0.000 0.910 163 L HN -0.108 nan 8.230 nan 0.000 0.437 164 I N -0.468 119.901 120.570 -0.335 0.000 2.286 164 I HA -0.259 3.913 4.170 0.004 0.000 0.248 164 I C 2.303 178.086 176.117 -0.556 0.000 1.115 164 I CA 1.285 62.308 61.300 -0.462 0.000 1.392 164 I CB -0.441 37.182 38.000 -0.628 0.000 1.065 164 I HN 0.362 nan 8.210 nan 0.000 0.418 165 E N 0.582 120.357 120.200 -0.708 0.000 2.153 165 E HA -0.252 4.100 4.350 0.004 0.000 0.194 165 E C 2.253 178.812 176.600 -0.067 0.000 0.988 165 E CA 0.826 56.987 56.400 -0.399 0.000 0.811 165 E CB -0.169 29.386 29.700 -0.241 0.000 0.746 165 E HN 0.415 nan 8.360 nan 0.000 0.466 166 R N 0.977 121.427 120.500 -0.083 0.000 2.075 166 R HA -0.107 4.235 4.340 0.004 0.000 0.232 166 R C 2.280 178.561 176.300 -0.030 0.000 1.126 166 R CA 1.004 57.100 56.100 -0.007 0.000 0.963 166 R CB 0.106 30.380 30.300 -0.043 0.000 0.858 166 R HN -0.006 nan 8.270 nan 0.000 0.435 167 R N 0.595 121.034 120.500 -0.102 0.000 2.081 167 R HA -0.111 4.231 4.340 0.004 0.000 0.235 167 R C 2.391 178.621 176.300 -0.118 0.000 1.131 167 R CA 1.198 57.230 56.100 -0.114 0.000 0.960 167 R CB -0.719 29.502 30.300 -0.132 0.000 0.856 167 R HN 0.327 nan 8.270 nan 0.000 0.436 168 L N -0.276 120.863 121.223 -0.140 0.000 2.046 168 L HA -0.177 4.165 4.340 0.004 0.000 0.208 168 L C 2.635 179.416 176.870 -0.147 0.000 1.077 168 L CA 1.247 55.999 54.840 -0.146 0.000 0.747 168 L CB -0.627 41.321 42.059 -0.185 0.000 0.896 168 L HN 0.259 nan 8.230 nan 0.000 0.432 169 H N -0.355 118.684 119.070 -0.050 0.000 2.387 169 H HA -0.086 4.472 4.556 0.004 0.000 0.299 169 H C 2.251 177.431 175.328 -0.247 0.000 1.090 169 H CA 1.491 57.516 56.048 -0.038 0.000 1.332 169 H CB 0.049 29.863 29.762 0.086 0.000 1.386 169 H HN 0.367 nan 8.280 nan 0.000 0.516 170 A N 1.095 123.895 122.820 -0.032 0.000 1.902 170 A HA -0.078 4.244 4.320 0.004 0.000 0.217 170 A C 2.709 180.243 177.584 -0.083 0.000 1.181 170 A CA 1.642 53.641 52.037 -0.064 0.000 0.623 170 A CB -0.800 18.172 19.000 -0.047 0.000 0.818 170 A HN 0.426 nan 8.150 nan 0.000 0.443 171 A N -0.452 122.303 122.820 -0.109 0.000 1.933 171 A HA 0.102 4.424 4.320 0.004 0.000 0.218 171 A C 2.377 179.946 177.584 -0.026 0.000 1.175 171 A CA 2.000 54.023 52.037 -0.023 0.000 0.628 171 A CB -1.343 17.609 19.000 -0.081 0.000 0.814 171 A HN 0.700 nan 8.150 nan 0.000 0.444 172 G N 0.104 108.716 108.800 -0.313 0.000 2.433 172 G HA2 -0.249 3.713 3.960 0.004 0.000 0.216 172 G HA3 -0.249 3.713 3.960 0.004 0.000 0.216 172 G C 1.612 176.098 174.900 -0.690 0.000 1.186 172 G CA 1.011 45.752 45.100 -0.598 0.000 0.779 172 G HN 0.739 nan 8.290 nan 0.000 0.543 173 Q N 0.011 119.286 119.800 -0.875 0.000 2.170 173 Q HA 0.016 4.358 4.340 0.004 0.000 0.203 173 Q C 2.426 178.375 176.000 -0.086 0.000 0.976 173 Q CA 1.426 57.042 55.803 -0.311 0.000 0.858 173 Q CB -0.624 28.036 28.738 -0.130 0.000 0.907 173 Q HN 0.369 nan 8.270 nan 0.000 0.433 174 G N 1.342 110.131 108.800 -0.019 0.000 2.920 174 G HA2 -0.125 3.837 3.960 0.004 0.000 0.208 174 G HA3 -0.125 3.837 3.960 0.004 0.000 0.208 174 G C -0.073 174.703 174.900 -0.206 0.000 1.159 174 G CA 0.322 45.415 45.100 -0.012 0.000 0.784 174 G HN 0.545 nan 8.290 nan 0.000 0.535 175 D N -1.587 118.760 120.400 -0.087 0.000 2.699 175 D HA -0.188 4.455 4.640 0.004 0.000 0.239 175 D C -0.475 175.737 176.300 -0.146 0.000 1.136 175 D CA 0.308 54.251 54.000 -0.096 0.000 0.668 175 D CB -1.777 38.946 40.800 -0.128 0.000 1.060 175 D HN 0.193 nan 8.370 nan 0.000 0.429 176 F N -0.384 119.539 119.950 -0.046 0.000 2.385 176 F HA 0.444 4.973 4.527 0.004 0.000 0.336 176 F C 1.048 176.848 175.800 -0.000 0.000 1.100 176 F CA -0.812 57.176 58.000 -0.020 0.000 1.116 176 F CB 1.223 40.210 39.000 -0.022 0.000 1.166 176 F HN -0.201 nan 8.300 nan 0.000 0.511 177 V N 3.989 124.040 119.914 0.228 0.000 2.715 177 V HA 0.163 4.285 4.120 0.004 0.000 0.299 177 V C -0.139 176.047 176.094 0.153 0.000 1.054 177 V CA -0.307 62.084 62.300 0.152 0.000 1.077 177 V CB 1.155 33.042 31.823 0.107 0.000 0.972 177 V HN 0.438 nan 8.190 nan 0.000 0.484 178 V N 5.341 125.322 119.914 0.112 0.000 2.495 178 V HA 0.450 4.572 4.120 0.004 0.000 0.298 178 V C -0.285 175.850 176.094 0.068 0.000 1.031 178 V CA -0.571 61.779 62.300 0.083 0.000 0.871 178 V CB 1.975 33.840 31.823 0.070 0.000 0.988 178 V HN 0.570 nan 8.190 nan 0.000 0.432 179 V N 6.317 126.277 119.914 0.077 0.000 2.378 179 V HA 0.449 4.572 4.120 0.004 0.000 0.288 179 V C -0.241 175.925 176.094 0.120 0.000 1.016 179 V CA -0.450 61.893 62.300 0.071 0.000 0.840 179 V CB 1.582 33.464 31.823 0.099 0.000 0.994 179 V HN 0.634 nan 8.190 nan 0.000 0.431 180 L N 5.798 127.052 121.223 0.053 0.000 2.257 180 L HA 0.506 4.848 4.340 0.004 0.000 0.290 180 L C -0.751 176.137 176.870 0.030 0.000 1.044 180 L CA -0.437 54.443 54.840 0.066 0.000 0.810 180 L CB 0.632 42.709 42.059 0.030 0.000 1.193 180 L HN 0.510 nan 8.230 nan 0.000 0.425 181 Y N 1.736 121.992 120.300 -0.073 0.000 2.335 181 Y HA 0.148 4.700 4.550 0.003 0.000 0.323 181 Y C 0.893 176.690 175.900 -0.172 0.000 1.224 181 Y CA -0.575 57.458 58.100 -0.111 0.000 1.241 181 Y CB 0.847 39.190 38.460 -0.194 0.000 1.235 181 Y HN 0.609 nan 8.280 nan 0.000 0.492 182 N N 0.638 119.352 118.700 0.023 0.000 2.705 182 N HA -0.193 4.549 4.740 0.004 0.000 0.255 182 N C -2.397 173.080 175.510 -0.054 0.000 1.008 182 N CA 0.403 53.433 53.050 -0.033 0.000 0.742 182 N CB -0.533 37.903 38.487 -0.085 0.000 0.906 182 N HN 0.460 nan 8.380 nan 0.000 0.541 183 P HA -0.212 nan 4.420 nan 0.000 0.220 183 P C 0.181 177.431 177.300 -0.082 0.000 1.148 183 P CA 1.586 64.656 63.100 -0.051 0.000 0.803 183 P CB 0.498 32.177 31.700 -0.034 0.000 0.782 184 Q N -1.231 118.522 119.800 -0.078 0.000 2.647 184 Q HA 0.452 4.794 4.340 0.004 0.000 0.283 184 Q C -1.630 174.327 176.000 -0.072 0.000 0.943 184 Q CA -0.603 55.142 55.803 -0.097 0.000 0.813 184 Q CB 1.759 30.451 28.738 -0.077 0.000 1.477 184 Q HN 0.085 nan 8.270 nan 0.000 0.393 185 S N 0.429 116.083 115.700 -0.077 0.000 2.643 185 S HA 0.384 4.856 4.470 0.004 0.000 0.270 185 S C 0.016 174.594 174.600 -0.037 0.000 1.166 185 S CA -0.494 57.677 58.200 -0.048 0.000 0.815 185 S CB 1.413 64.583 63.200 -0.049 0.000 1.139 185 S HN 0.704 nan 8.310 nan 0.000 0.472 186 K N 1.224 121.613 120.400 -0.019 0.000 2.044 186 K HA -0.091 4.231 4.320 0.004 0.000 0.210 186 K C 2.197 178.799 176.600 0.003 0.000 1.049 186 K CA 2.258 58.542 56.287 -0.005 0.000 0.927 186 K CB -0.438 32.062 32.500 -0.001 0.000 0.713 186 K HN 0.617 nan 8.250 nan 0.000 0.443 187 R N 0.308 120.807 120.500 -0.001 0.000 2.057 187 R HA 0.009 4.351 4.340 0.004 0.000 0.229 187 R C 0.261 176.576 176.300 0.025 0.000 1.136 187 R CA 1.002 57.114 56.100 0.020 0.000 0.952 187 R CB 0.023 30.331 30.300 0.013 0.000 0.848 187 R HN 0.059 nan 8.270 nan 0.000 0.430 188 R N 2.155 122.621 120.500 -0.056 0.000 3.657 188 R HA 0.042 4.384 4.340 0.004 0.000 0.220 188 R C -0.436 175.718 176.300 -0.242 0.000 1.548 188 R CA 0.001 55.977 56.100 -0.206 0.000 1.465 188 R CB 0.466 30.619 30.300 -0.244 0.000 1.330 188 R HN 0.387 nan 8.270 nan 0.000 0.707 189 D N 0.352 120.682 120.400 -0.116 0.000 2.369 189 D HA -0.074 4.568 4.640 0.004 0.000 0.211 189 D C 0.952 177.237 176.300 -0.025 0.000 1.077 189 D CA -0.193 53.773 54.000 -0.056 0.000 0.842 189 D CB 0.060 40.879 40.800 0.032 0.000 0.947 189 D HN 0.609 nan 8.370 nan 0.000 0.509 190 W N -0.036 121.188 121.300 -0.126 0.000 2.865 190 W HA 0.291 4.954 4.660 0.004 0.000 0.300 190 W C 0.843 177.248 176.519 -0.190 0.000 1.096 190 W CA -0.303 56.954 57.345 -0.147 0.000 1.524 190 W CB -0.333 29.018 29.460 -0.182 0.000 0.991 190 W HN -0.125 nan 8.180 nan 0.000 0.571 191 Q N 1.775 120.897 119.800 -1.130 0.000 2.096 191 Q HA -0.187 4.155 4.340 0.004 0.000 0.204 191 Q C 2.347 178.201 176.000 -0.244 0.000 0.982 191 Q CA 2.377 57.585 55.803 -0.992 0.000 0.850 191 Q CB -0.773 27.387 28.738 -0.962 0.000 0.901 191 Q HN 0.226 nan 8.270 nan 0.000 0.422 192 L N 0.569 121.693 121.223 -0.165 0.000 2.017 192 L HA -0.155 4.187 4.340 0.004 0.000 0.208 192 L C 2.284 179.172 176.870 0.030 0.000 1.073 192 L CA 1.888 56.710 54.840 -0.031 0.000 0.745 192 L CB -0.535 41.504 42.059 -0.034 0.000 0.894 192 L HN 0.130 nan 8.230 nan 0.000 0.432 193 R N -0.496 120.023 120.500 0.033 0.000 2.083 193 R HA -0.259 4.084 4.340 0.004 0.000 0.237 193 R C 2.373 178.745 176.300 0.120 0.000 1.137 193 R CA 1.971 58.116 56.100 0.075 0.000 0.951 193 R CB -0.219 30.132 30.300 0.085 0.000 0.851 193 R HN 0.208 nan 8.270 nan 0.000 0.434 194 K N 0.262 120.764 120.400 0.169 0.000 2.063 194 K HA -0.055 4.267 4.320 0.004 0.000 0.208 194 K C 2.071 178.832 176.600 0.268 0.000 1.048 194 K CA 2.098 58.550 56.287 0.275 0.000 0.928 194 K CB -0.195 32.563 32.500 0.430 0.000 0.713 194 K HN 0.115 nan 8.250 nan 0.000 0.442 195 S N 0.057 115.907 115.700 0.249 0.000 2.370 195 S HA -0.166 4.306 4.470 0.004 0.000 0.226 195 S C 1.990 176.655 174.600 0.107 0.000 1.033 195 S CA 1.197 59.501 58.200 0.173 0.000 1.011 195 S CB -0.434 62.850 63.200 0.141 0.000 0.852 195 S HN 0.500 nan 8.310 nan 0.000 0.457 196 A N 1.573 124.454 122.820 0.101 0.000 1.902 196 A HA -0.140 4.183 4.320 0.004 0.000 0.217 196 A C 1.995 179.629 177.584 0.082 0.000 1.181 196 A CA 1.439 53.526 52.037 0.083 0.000 0.623 196 A CB -0.538 18.506 19.000 0.073 0.000 0.818 196 A HN 0.552 nan 8.150 nan 0.000 0.443 197 E N -0.358 119.898 120.200 0.092 0.000 2.110 197 E HA -0.130 4.222 4.350 0.004 0.000 0.193 197 E C 1.835 178.479 176.600 0.072 0.000 0.988 197 E CA 1.100 57.550 56.400 0.083 0.000 0.804 197 E CB -0.255 29.505 29.700 0.100 0.000 0.745 197 E HN 0.705 nan 8.360 nan 0.000 0.458 198 I N 0.793 121.402 120.570 0.064 0.000 2.202 198 I HA -0.252 3.920 4.170 0.004 0.000 0.242 198 I C 2.215 178.389 176.117 0.095 0.000 1.091 198 I CA 0.969 62.259 61.300 -0.016 0.000 1.368 198 I CB -0.118 37.761 38.000 -0.202 0.000 1.058 198 I HN 0.113 nan 8.210 nan 0.000 0.410 199 L N 0.130 121.426 121.223 0.121 0.000 2.201 199 L HA -0.159 4.183 4.340 0.004 0.000 0.212 199 L C 2.360 179.345 176.870 0.191 0.000 1.105 199 L CA 0.839 55.808 54.840 0.214 0.000 0.775 199 L CB -0.356 41.778 42.059 0.125 0.000 0.913 199 L HN 0.282 nan 8.230 nan 0.000 0.440 200 L N -0.293 120.989 121.223 0.099 0.000 2.456 200 L HA -0.157 4.185 4.340 0.004 0.000 0.224 200 L C 2.080 178.950 176.870 0.001 0.000 1.148 200 L CA 0.873 55.746 54.840 0.055 0.000 0.825 200 L CB -0.269 41.815 42.059 0.042 0.000 0.937 200 L HN 0.337 nan 8.230 nan 0.000 0.450 201 E N -1.282 118.874 120.200 -0.072 0.000 2.481 201 E HA -0.111 4.241 4.350 0.004 0.000 0.195 201 E C 0.959 177.284 176.600 -0.459 0.000 1.047 201 E CA 0.663 56.890 56.400 -0.288 0.000 0.867 201 E CB 0.267 29.724 29.700 -0.405 0.000 0.858 201 E HN 0.564 nan 8.360 nan 0.000 0.513 202 Y N 0.131 120.459 120.300 0.046 0.000 2.467 202 Y HA 0.198 4.750 4.550 0.004 0.000 0.259 202 Y C 0.823 176.740 175.900 0.027 0.000 1.084 202 Y CA -0.312 57.813 58.100 0.042 0.000 1.275 202 Y CB 0.747 39.238 38.460 0.052 0.000 1.208 202 Y HN -0.122 nan 8.280 nan 0.000 0.511 203 R N -0.463 120.129 120.500 0.153 0.000 2.774 203 R HA 0.538 4.880 4.340 0.004 0.000 0.272 203 R C -3.403 172.929 176.300 0.052 0.000 1.000 203 R CA -2.120 54.034 56.100 0.090 0.000 0.906 203 R CB 0.906 31.260 30.300 0.089 0.000 1.227 203 R HN -0.286 nan 8.270 nan 0.000 0.468 204 P HA -0.015 nan 4.420 nan 0.000 0.267 204 P C -0.090 177.222 177.300 0.020 0.000 1.201 204 P CA -0.070 63.041 63.100 0.018 0.000 0.775 204 P CB 0.603 32.308 31.700 0.007 0.000 0.854 205 K N 1.367 121.778 120.400 0.019 0.000 2.097 205 K HA -0.177 4.145 4.320 0.004 0.000 0.206 205 K C 1.093 177.707 176.600 0.023 0.000 1.049 205 K CA 1.557 57.858 56.287 0.023 0.000 0.933 205 K CB -0.119 32.394 32.500 0.021 0.000 0.717 205 K HN 0.470 nan 8.250 nan 0.000 0.442 206 E N 0.348 120.558 120.200 0.016 0.000 2.511 206 E HA -0.003 4.349 4.350 0.004 0.000 0.196 206 E C -0.257 176.335 176.600 -0.013 0.000 1.066 206 E CA 0.267 56.678 56.400 0.018 0.000 0.871 206 E CB 0.052 29.763 29.700 0.019 0.000 0.863 206 E HN 0.055 nan 8.360 nan 0.000 0.520 207 T N 3.486 118.025 114.554 -0.026 0.000 2.871 207 T HA 0.043 4.395 4.350 0.004 0.000 0.296 207 T C -2.346 172.263 174.700 -0.151 0.000 0.998 207 T CA -0.987 61.066 62.100 -0.078 0.000 1.162 207 T CB 0.386 69.240 68.868 -0.023 0.000 0.947 207 T HN -0.054 nan 8.240 nan 0.000 0.536 208 P HA 0.322 nan 4.420 nan 0.000 0.265 208 P C -0.954 176.099 177.300 -0.412 0.000 1.187 208 P CA 0.051 62.664 63.100 -0.811 0.000 0.766 208 P CB 0.485 31.096 31.700 -1.816 0.000 0.820 209 A N 1.953 124.706 122.820 -0.112 0.000 2.609 209 A HA 0.889 5.211 4.320 0.004 0.000 0.291 209 A C -1.590 176.181 177.584 0.312 0.000 1.096 209 A CA -0.301 51.847 52.037 0.186 0.000 0.684 209 A CB 1.670 20.753 19.000 0.139 0.000 1.282 209 A HN 0.530 nan 8.150 nan 0.000 0.412 210 A N -0.101 122.922 122.820 0.337 0.000 2.604 210 A HA 0.706 5.028 4.320 0.004 0.000 0.295 210 A C -2.093 175.583 177.584 0.154 0.000 1.067 210 A CA -0.417 51.782 52.037 0.270 0.000 0.683 210 A CB 0.946 20.184 19.000 0.397 0.000 1.281 210 A HN 1.152 nan 8.150 nan 0.000 0.407 211 L N 1.190 122.471 121.223 0.097 0.000 2.343 211 L HA 0.617 4.960 4.340 0.004 0.000 0.278 211 L C -0.655 176.233 176.870 0.030 0.000 0.996 211 L CA -0.483 54.386 54.840 0.049 0.000 0.831 211 L CB 1.805 43.884 42.059 0.033 0.000 1.232 211 L HN 0.406 nan 8.230 nan 0.000 0.413 212 V N 3.277 123.197 119.914 0.010 0.000 2.378 212 V HA 0.445 4.568 4.120 0.004 0.000 0.288 212 V C 0.015 176.098 176.094 -0.018 0.000 1.016 212 V CA -0.773 61.523 62.300 -0.008 0.000 0.840 212 V CB 1.562 33.375 31.823 -0.017 0.000 0.994 212 V HN 0.672 nan 8.190 nan 0.000 0.431 213 K N 2.811 123.202 120.400 -0.016 0.000 2.182 213 K HA 0.430 4.753 4.320 0.004 0.000 0.262 213 K C 0.315 176.909 176.600 -0.009 0.000 0.957 213 K CA -0.208 56.073 56.287 -0.010 0.000 0.842 213 K CB 1.282 33.778 32.500 -0.006 0.000 1.099 213 K HN 0.689 nan 8.250 nan 0.000 0.438 214 S N 0.555 116.261 115.700 0.010 0.000 3.477 214 S HA -0.225 4.247 4.470 0.004 0.000 0.371 214 S C -0.076 174.532 174.600 0.013 0.000 0.965 214 S CA 0.656 58.871 58.200 0.025 0.000 1.239 214 S CB -1.689 61.523 63.200 0.021 0.000 0.918 214 S HN 0.810 nan 8.310 nan 0.000 0.498 215 A N 0.687 123.515 122.820 0.013 0.000 2.548 215 A HA 0.441 4.763 4.320 0.004 0.000 0.247 215 A C 0.771 178.403 177.584 0.080 0.000 1.067 215 A CA 0.537 52.557 52.037 -0.030 0.000 0.757 215 A CB -0.510 18.511 19.000 0.035 0.000 0.996 215 A HN 1.140 nan 8.150 nan 0.000 0.504 216 Y N -0.450 119.856 120.300 0.011 0.000 4.668 216 Y HA -0.253 4.298 4.550 0.003 0.000 0.234 216 Y C 0.955 176.864 175.900 0.016 0.000 1.056 216 Y CA 1.746 59.853 58.100 0.012 0.000 2.025 216 Y CB -1.841 36.625 38.460 0.010 0.000 1.613 216 Y HN 0.831 nan 8.280 nan 0.000 0.653 217 R N -0.685 119.868 120.500 0.089 0.000 3.018 217 R HA 0.503 4.846 4.340 0.004 0.000 0.243 217 R C 0.026 176.347 176.300 0.035 0.000 1.315 217 R CA -1.440 54.704 56.100 0.073 0.000 1.039 217 R CB 0.815 31.160 30.300 0.074 0.000 1.315 217 R HN -0.256 nan 8.270 nan 0.000 0.492 218 K N 1.923 122.342 120.400 0.032 0.000 2.436 218 K HA 0.026 4.348 4.320 0.004 0.000 0.275 218 K C 0.079 176.684 176.600 0.009 0.000 0.999 218 K CA 0.744 57.041 56.287 0.017 0.000 0.980 218 K CB 0.416 32.927 32.500 0.017 0.000 0.919 218 K HN 0.540 nan 8.250 nan 0.000 0.484 219 R N 0.667 121.167 120.500 -0.000 0.000 3.776 219 R HA -0.229 4.113 4.340 0.004 0.000 0.312 219 R C 0.192 176.485 176.300 -0.012 0.000 1.181 219 R CA 0.798 56.895 56.100 -0.005 0.000 0.836 219 R CB -1.464 28.836 30.300 -0.000 0.000 1.324 219 R HN 0.751 nan 8.270 nan 0.000 0.501 220 Q N 1.574 121.361 119.800 -0.022 0.000 2.349 220 Q HA 0.031 4.373 4.340 0.004 0.000 0.287 220 Q C -0.356 175.618 176.000 -0.043 0.000 1.044 220 Q CA 0.813 56.591 55.803 -0.042 0.000 0.918 220 Q CB 0.671 29.361 28.738 -0.080 0.000 1.242 220 Q HN 0.297 nan 8.270 nan 0.000 0.405 221 E N 2.810 122.986 120.200 -0.041 0.000 2.304 221 E HA 0.380 4.732 4.350 0.004 0.000 0.277 221 E C -1.917 174.665 176.600 -0.031 0.000 0.898 221 E CA -0.709 55.671 56.400 -0.033 0.000 0.764 221 E CB 1.973 31.660 29.700 -0.021 0.000 1.216 221 E HN 0.471 nan 8.360 nan 0.000 0.419 222 V N 2.788 122.685 119.914 -0.030 0.000 2.357 222 V HA 0.671 4.793 4.120 0.004 0.000 0.284 222 V C -0.390 175.700 176.094 -0.007 0.000 1.018 222 V CA -0.490 61.802 62.300 -0.014 0.000 0.841 222 V CB 1.163 32.975 31.823 -0.017 0.000 0.991 222 V HN 0.708 nan 8.190 nan 0.000 0.437 223 A N 6.689 129.515 122.820 0.011 0.000 2.291 223 A HA 0.833 5.155 4.320 0.004 0.000 0.311 223 A C -0.731 176.870 177.584 0.028 0.000 1.224 223 A CA -0.499 51.540 52.037 0.004 0.000 0.821 223 A CB 0.670 19.672 19.000 0.004 0.000 1.172 223 A HN 0.792 nan 8.150 nan 0.000 0.494 224 L N 2.043 123.254 121.223 -0.020 0.000 2.334 224 L HA 0.718 5.060 4.340 0.004 0.000 0.277 224 L C 0.766 177.611 176.870 -0.040 0.000 1.075 224 L CA -0.183 54.637 54.840 -0.034 0.000 0.804 224 L CB 1.657 43.541 42.059 -0.291 0.000 1.174 224 L HN 0.856 nan 8.230 nan 0.000 0.438 225 T N 0.106 114.708 114.554 0.080 0.000 2.627 225 T HA 0.527 4.880 4.350 0.004 0.000 0.294 225 T C -0.847 173.958 174.700 0.175 0.000 1.230 225 T CA 0.116 62.261 62.100 0.075 0.000 1.084 225 T CB 1.654 70.558 68.868 0.060 0.000 1.693 225 T HN 0.781 nan 8.240 nan 0.000 0.465 226 T N 0.084 114.706 114.554 0.114 0.000 2.907 226 T HA 0.572 4.924 4.350 0.004 0.000 0.290 226 T C 0.948 175.689 174.700 0.069 0.000 1.066 226 T CA -0.490 61.669 62.100 0.098 0.000 1.012 226 T CB 1.154 70.069 68.868 0.078 0.000 1.184 226 T HN 0.447 nan 8.240 nan 0.000 0.522 227 L N 0.676 121.930 121.223 0.051 0.000 2.079 227 L HA 0.050 4.393 4.340 0.004 0.000 0.210 227 L C 2.476 179.378 176.870 0.053 0.000 1.081 227 L CA 2.203 57.077 54.840 0.056 0.000 0.752 227 L CB -1.124 40.966 42.059 0.052 0.000 0.896 227 L HN 0.941 nan 8.230 nan 0.000 0.433 228 E N -0.374 119.853 120.200 0.045 0.000 2.110 228 E HA -0.113 4.239 4.350 0.004 0.000 0.193 228 E C 2.147 178.771 176.600 0.040 0.000 0.988 228 E CA 1.392 57.816 56.400 0.040 0.000 0.804 228 E CB -0.821 28.899 29.700 0.033 0.000 0.745 228 E HN 0.489 nan 8.360 nan 0.000 0.458 229 G N 0.509 109.334 108.800 0.042 0.000 2.448 229 G HA2 -0.211 3.751 3.960 0.004 0.000 0.219 229 G HA3 -0.211 3.751 3.960 0.004 0.000 0.219 229 G C 1.498 176.421 174.900 0.040 0.000 1.127 229 G CA 0.714 45.837 45.100 0.038 0.000 0.766 229 G HN 0.319 nan 8.290 nan 0.000 0.552 230 L N -0.310 120.942 121.223 0.048 0.000 2.275 230 L HA -0.012 4.330 4.340 0.004 0.000 0.215 230 L C 3.026 179.922 176.870 0.043 0.000 1.119 230 L CA 0.494 55.362 54.840 0.047 0.000 0.790 230 L CB -0.258 41.835 42.059 0.057 0.000 0.919 230 L HN 0.210 nan 8.230 nan 0.000 0.443 231 R N 0.509 121.035 120.500 0.045 0.000 2.152 231 R HA -0.171 4.172 4.340 0.004 0.000 0.232 231 R C 1.530 177.853 176.300 0.039 0.000 1.117 231 R CA 1.533 57.660 56.100 0.046 0.000 0.981 231 R CB -0.052 30.275 30.300 0.045 0.000 0.870 231 R HN 0.583 nan 8.270 nan 0.000 0.451 232 E N -0.388 119.831 120.200 0.031 0.000 2.601 232 E HA 0.239 4.591 4.350 0.004 0.000 0.219 232 E C -0.294 176.318 176.600 0.020 0.000 0.964 232 E CA -0.255 56.160 56.400 0.025 0.000 1.050 232 E CB 0.631 30.344 29.700 0.021 0.000 1.068 232 E HN 0.079 nan 8.360 nan 0.000 0.496 233 A N 1.660 124.493 122.820 0.022 0.000 2.407 233 A HA 0.171 4.493 4.320 0.004 0.000 0.248 233 A C 0.006 177.597 177.584 0.011 0.000 1.082 233 A CA -0.144 51.904 52.037 0.017 0.000 0.785 233 A CB 0.371 19.385 19.000 0.023 0.000 1.020 233 A HN 0.142 nan 8.150 nan 0.000 0.489 234 E N 0.473 120.677 120.200 0.007 0.000 2.113 234 E HA 0.552 4.904 4.350 0.004 0.000 0.273 234 E C -0.245 176.354 176.600 -0.002 0.000 0.924 234 E CA -0.090 56.311 56.400 0.001 0.000 0.764 234 E CB 1.691 31.392 29.700 0.001 0.000 1.104 234 E HN 0.729 nan 8.360 nan 0.000 0.406 235 A N 2.110 124.924 122.820 -0.009 0.000 2.346 235 A HA 0.920 5.243 4.320 0.004 0.000 0.313 235 A C 0.158 177.733 177.584 -0.016 0.000 1.140 235 A CA -0.186 51.844 52.037 -0.011 0.000 0.826 235 A CB 1.801 20.792 19.000 -0.015 0.000 1.332 235 A HN 0.555 nan 8.150 nan 0.000 0.457 236 G N -1.327 107.465 108.800 -0.013 0.000 3.176 236 G HA2 0.484 4.446 3.960 0.004 0.000 0.272 236 G HA3 0.484 4.446 3.960 0.004 0.000 0.272 236 G C 0.538 175.432 174.900 -0.010 0.000 1.349 236 G CA -0.061 45.033 45.100 -0.011 0.000 0.953 236 G HN 0.889 nan 8.290 nan 0.000 0.559 237 M N -0.558 119.041 119.600 -0.001 0.000 2.619 237 M HA 0.338 4.820 4.480 0.004 0.000 0.251 237 M C 0.976 177.293 176.300 0.029 0.000 1.106 237 M CA 1.098 56.403 55.300 0.008 0.000 1.086 237 M CB -0.179 32.427 32.600 0.009 0.000 1.465 237 M HN 0.130 nan 8.290 nan 0.000 0.506 238 L N 0.867 122.105 121.223 0.026 0.000 2.685 238 L HA 0.262 4.605 4.340 0.004 0.000 0.233 238 L C -0.150 176.730 176.870 0.016 0.000 1.173 238 L CA -0.196 54.666 54.840 0.036 0.000 0.961 238 L CB -0.110 41.971 42.059 0.037 0.000 1.217 238 L HN 0.161 nan 8.230 nan 0.000 0.478 239 T N -0.614 113.939 114.554 -0.002 0.000 2.856 239 T HA 0.432 4.784 4.350 0.004 0.000 0.283 239 T C -0.015 174.655 174.700 -0.050 0.000 1.008 239 T CA -0.220 61.868 62.100 -0.019 0.000 0.997 239 T CB 2.285 71.145 68.868 -0.014 0.000 0.992 239 T HN -0.145 nan 8.240 nan 0.000 0.454 240 T N 2.297 116.807 114.554 -0.073 0.000 2.824 240 T HA 0.573 4.925 4.350 0.004 0.000 0.282 240 T C -0.428 174.228 174.700 -0.074 0.000 0.993 240 T CA -0.499 61.520 62.100 -0.136 0.000 0.967 240 T CB 1.241 69.971 68.868 -0.230 0.000 0.960 240 T HN 0.322 nan 8.240 nan 0.000 0.441 241 V N 3.594 123.474 119.914 -0.055 0.000 2.547 241 V HA 0.622 4.745 4.120 0.004 0.000 0.299 241 V C -0.313 175.789 176.094 0.014 0.000 1.040 241 V CA -0.685 61.618 62.300 0.004 0.000 0.913 241 V CB 1.877 33.713 31.823 0.022 0.000 0.992 241 V HN 0.683 nan 8.190 nan 0.000 0.449 242 V N 5.782 125.735 119.914 0.066 0.000 2.531 242 V HA 0.550 4.672 4.120 0.004 0.000 0.301 242 V C -0.545 175.672 176.094 0.204 0.000 1.034 242 V CA -0.401 61.939 62.300 0.066 0.000 0.865 242 V CB 1.790 33.577 31.823 -0.061 0.000 0.995 242 V HN 0.700 nan 8.190 nan 0.000 0.424 243 I N 3.721 124.396 120.570 0.174 0.000 2.389 243 I HA 0.592 4.764 4.170 0.004 0.000 0.288 243 I C 0.995 177.264 176.117 0.252 0.000 0.999 243 I CA -0.122 61.307 61.300 0.215 0.000 1.129 243 I CB 1.779 39.857 38.000 0.131 0.000 1.288 243 I HN 0.713 nan 8.210 nan 0.000 0.444 244 G N 4.077 113.099 108.800 0.370 0.000 2.667 244 G HA2 0.196 4.158 3.960 0.004 0.000 0.250 244 G HA3 0.196 4.158 3.960 0.004 0.000 0.250 244 G C -0.098 174.884 174.900 0.137 0.000 1.212 244 G CA -0.423 44.869 45.100 0.319 0.000 0.874 244 G HN 0.724 nan 8.290 nan 0.000 0.561 245 N N -1.344 117.416 118.700 0.099 0.000 2.476 245 N HA 0.165 4.907 4.740 0.004 0.000 0.287 245 N C 1.034 176.550 175.510 0.010 0.000 1.262 245 N CA -0.837 52.237 53.050 0.041 0.000 0.980 245 N CB 0.568 39.053 38.487 -0.004 0.000 1.163 245 N HN 0.432 nan 8.380 nan 0.000 0.592 246 R N -1.384 119.112 120.500 -0.008 0.000 2.341 246 R HA -0.059 4.283 4.340 0.004 0.000 0.213 246 R C 0.504 176.787 176.300 -0.029 0.000 1.082 246 R CA 1.105 57.196 56.100 -0.014 0.000 1.017 246 R CB -0.185 30.108 30.300 -0.012 0.000 0.860 246 R HN 0.570 nan 8.270 nan 0.000 0.473 247 Q N -0.863 118.917 119.800 -0.034 0.000 2.316 247 Q HA 0.190 4.532 4.340 0.004 0.000 0.235 247 Q C 0.049 176.035 176.000 -0.023 0.000 0.863 247 Q CA 0.077 55.860 55.803 -0.033 0.000 0.939 247 Q CB 1.018 29.729 28.738 -0.044 0.000 1.108 247 Q HN 0.008 nan 8.270 nan 0.000 0.522 248 S N 1.944 117.636 115.700 -0.013 0.000 2.558 248 S HA 0.296 4.769 4.470 0.004 0.000 0.288 248 S C 0.108 174.614 174.600 -0.157 0.000 1.318 248 S CA -0.060 58.131 58.200 -0.015 0.000 1.056 248 S CB 0.264 63.508 63.200 0.073 0.000 0.853 248 S HN 0.332 nan 8.310 nan 0.000 0.505 249 R N 0.360 120.745 120.500 -0.192 0.000 2.734 249 R HA 0.578 4.921 4.340 0.004 0.000 0.271 249 R C -1.836 174.304 176.300 -0.266 0.000 1.021 249 R CA -0.900 55.053 56.100 -0.246 0.000 0.893 249 R CB 0.523 30.787 30.300 -0.060 0.000 1.244 249 R HN 0.348 nan 8.270 nan 0.000 0.464 250 F N 1.177 121.099 119.950 -0.047 0.000 2.385 250 F HA 0.387 4.916 4.527 0.003 0.000 0.336 250 F C -0.368 175.495 175.800 0.106 0.000 1.100 250 F CA -0.340 57.650 58.000 -0.017 0.000 1.116 250 F CB 1.225 40.181 39.000 -0.073 0.000 1.166 250 F HN 0.452 nan 8.300 nan 0.000 0.511 251 Y N 3.041 123.472 120.300 0.219 0.000 2.333 251 Y HA 0.325 4.877 4.550 0.004 0.000 0.324 251 Y C -0.206 175.757 175.900 0.105 0.000 1.033 251 Y CA -1.590 56.586 58.100 0.126 0.000 1.224 251 Y CB 0.554 39.072 38.460 0.097 0.000 1.120 251 Y HN 0.684 nan 8.280 nan 0.000 0.457 252 E N 4.689 124.650 120.200 -0.399 0.000 2.199 252 E HA -0.249 4.103 4.350 0.004 0.000 0.208 252 E C 1.204 177.622 176.600 -0.303 0.000 1.310 252 E CA 1.624 57.755 56.400 -0.449 0.000 0.709 252 E CB -1.380 27.863 29.700 -0.762 0.000 1.127 252 E HN 1.372 nan 8.360 nan 0.000 0.354 253 G N -0.805 107.896 108.800 -0.165 0.000 2.225 253 G HA2 -0.362 3.600 3.960 0.004 0.000 0.254 253 G HA3 -0.362 3.600 3.960 0.004 0.000 0.254 253 G C 0.482 175.378 174.900 -0.007 0.000 0.988 253 G CA 1.180 46.208 45.100 -0.119 0.000 0.625 253 G HN 0.943 nan 8.290 nan 0.000 0.527 254 T N -1.814 112.772 114.554 0.054 0.000 2.928 254 T HA 0.652 5.004 4.350 0.004 0.000 0.284 254 T C -0.333 174.618 174.700 0.420 0.000 1.008 254 T CA -0.782 61.442 62.100 0.206 0.000 1.057 254 T CB 2.126 71.106 68.868 0.187 0.000 1.018 254 T HN 0.859 nan 8.240 nan 0.000 0.493 255 F N 3.080 123.176 119.950 0.244 0.000 2.335 255 F HA 0.535 5.064 4.527 0.004 0.000 0.365 255 F C -0.722 175.135 175.800 0.095 0.000 1.122 255 F CA -2.190 55.921 58.000 0.185 0.000 1.151 255 F CB 0.098 39.195 39.000 0.161 0.000 1.282 255 F HN 0.610 nan 8.300 nan 0.000 0.513 256 L N 6.274 127.756 121.223 0.431 0.000 2.280 256 L HA 0.498 4.840 4.340 0.004 0.000 0.287 256 L C -0.622 176.389 176.870 0.234 0.000 1.023 256 L CA -0.087 54.927 54.840 0.289 0.000 0.819 256 L CB 1.127 43.319 42.059 0.222 0.000 1.212 256 L HN 0.488 nan 8.230 nan 0.000 0.420 257 T N 6.063 120.733 114.554 0.193 0.000 2.772 257 T HA 0.388 4.740 4.350 0.004 0.000 0.288 257 T C -2.495 172.268 174.700 0.106 0.000 0.994 257 T CA -1.106 61.082 62.100 0.146 0.000 0.951 257 T CB 1.402 70.348 68.868 0.130 0.000 0.933 257 T HN 0.421 nan 8.240 nan 0.000 0.447 258 P HA 0.043 nan 4.420 nan 0.000 0.262 258 P C 0.723 178.104 177.300 0.135 0.000 1.182 258 P CA -0.148 62.998 63.100 0.076 0.000 0.761 258 P CB 0.550 32.278 31.700 0.046 0.000 0.795 259 R N 2.557 123.114 120.500 0.095 0.000 2.189 259 R HA 0.152 4.495 4.340 0.004 0.000 0.218 259 R C 0.903 177.282 176.300 0.130 0.000 1.074 259 R CA 0.796 56.942 56.100 0.077 0.000 0.991 259 R CB -0.219 30.086 30.300 0.009 0.000 0.883 259 R HN 0.492 nan 8.270 nan 0.000 0.457 260 G N 0.000 108.880 108.800 0.133 0.000 5.446 260 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 260 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 260 G CA 0.000 45.178 45.100 0.129 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925