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 2wyv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTXXXXX DATA SEQUENCE XXXXXXXYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGMEL 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 2.482 123.712 121.223 0.012 0.000 2.289 2 L HA 0.810 5.150 4.340 -0.000 0.000 0.285 2 L C -0.335 176.546 176.870 0.018 0.000 1.049 2 L CA 0.685 55.535 54.840 0.018 0.000 0.804 2 L CB 1.636 43.709 42.059 0.023 0.000 1.195 2 L HN 0.869 nan 8.230 nan 0.000 0.428 3 T N 2.424 116.990 114.554 0.018 0.000 2.855 3 T HA 0.666 5.016 4.350 -0.000 0.000 0.281 3 T C -0.388 174.325 174.700 0.021 0.000 1.007 3 T CA -0.480 61.631 62.100 0.017 0.000 1.009 3 T CB 1.495 70.370 68.868 0.013 0.000 0.983 3 T HN 0.815 nan 8.240 nan 0.000 0.455 4 V N 0.186 120.113 119.914 0.021 0.000 2.326 4 V HA 0.642 4.762 4.120 -0.000 0.000 0.281 4 V C -1.009 175.094 176.094 0.016 0.000 1.015 4 V CA -0.732 61.581 62.300 0.021 0.000 0.823 4 V CB 0.811 32.649 31.823 0.026 0.000 1.009 4 V HN 0.964 nan 8.190 nan 0.000 0.436 5 D N 4.759 125.170 120.400 0.017 0.000 2.441 5 D HA 0.454 5.094 4.640 -0.000 0.000 0.231 5 D C 0.225 176.541 176.300 0.025 0.000 1.073 5 D CA -0.359 53.651 54.000 0.016 0.000 0.850 5 D CB 1.540 42.347 40.800 0.011 0.000 1.062 5 D HN 0.637 nan 8.370 nan 0.000 0.524 6 L N 2.334 123.576 121.223 0.033 0.000 2.928 6 L HA 0.268 4.608 4.340 -0.000 0.000 0.246 6 L C 0.461 177.345 176.870 0.025 0.000 1.239 6 L CA -0.443 54.432 54.840 0.060 0.000 1.035 6 L CB 0.064 42.193 42.059 0.117 0.000 1.360 6 L HN 0.186 nan 8.230 nan 0.000 0.529 7 S N 0.851 116.553 115.700 0.004 0.000 2.558 7 S HA 0.230 4.700 4.470 -0.000 0.000 0.293 7 S C 1.374 175.953 174.600 -0.035 0.000 1.292 7 S CA 0.856 59.046 58.200 -0.017 0.000 1.063 7 S CB 0.830 64.022 63.200 -0.013 0.000 0.831 7 S HN 0.739 nan 8.310 nan 0.000 0.499 8 G N 2.169 110.932 108.800 -0.062 0.000 2.253 8 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.251 8 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.251 8 G C -0.049 174.766 174.900 -0.141 0.000 0.998 8 G CA -0.103 44.944 45.100 -0.089 0.000 0.621 8 G HN 0.540 nan 8.290 nan 0.000 0.524 9 K N 0.855 121.171 120.400 -0.140 0.000 2.237 9 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 9 K C 0.176 176.591 176.600 -0.308 0.000 1.015 9 K CA -0.058 56.089 56.287 -0.235 0.000 0.949 9 K CB 0.969 33.382 32.500 -0.145 0.000 0.976 9 K HN 0.189 nan 8.250 nan 0.000 0.472 10 K N 0.945 121.089 120.400 -0.427 0.000 2.376 10 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 10 K C -0.748 175.698 176.600 -0.257 0.000 0.939 10 K CA -0.696 55.274 56.287 -0.529 0.000 0.809 10 K CB 2.205 34.294 32.500 -0.685 0.000 1.121 10 K HN 0.664 nan 8.250 nan 0.000 0.425 11 A N 2.892 125.687 122.820 -0.042 0.000 2.350 11 A HA 0.680 4.999 4.320 -0.000 0.000 0.324 11 A C -1.336 176.415 177.584 0.277 0.000 1.118 11 A CA -0.732 51.407 52.037 0.170 0.000 0.783 11 A CB 1.028 20.162 19.000 0.223 0.000 1.236 11 A HN 0.528 nan 8.150 nan 0.000 0.457 12 L N 3.101 124.463 121.223 0.231 0.000 2.325 12 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 12 L C -1.150 175.805 176.870 0.141 0.000 1.004 12 L CA -0.339 54.605 54.840 0.175 0.000 0.823 12 L CB 1.592 43.695 42.059 0.075 0.000 1.236 12 L HN 0.386 nan 8.230 nan 0.000 0.415 13 V N 6.543 126.530 119.914 0.123 0.000 2.384 13 V HA 0.533 4.653 4.120 -0.000 0.000 0.287 13 V C 0.052 176.197 176.094 0.085 0.000 1.020 13 V CA -0.409 61.952 62.300 0.102 0.000 0.850 13 V CB 1.458 33.334 31.823 0.088 0.000 0.987 13 V HN 0.778 nan 8.190 nan 0.000 0.436 14 M N 3.399 123.039 119.600 0.067 0.000 2.311 14 M HA 0.657 5.137 4.480 -0.000 0.000 0.325 14 M C 0.801 177.095 176.300 -0.010 0.000 1.061 14 M CA -0.232 55.089 55.300 0.035 0.000 0.957 14 M CB 1.953 34.577 32.600 0.039 0.000 1.646 14 M HN 0.880 nan 8.290 nan 0.000 0.434 15 G N 1.852 110.653 108.800 0.002 0.000 2.134 15 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.209 15 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.209 15 G C -0.509 174.407 174.900 0.026 0.000 0.993 15 G CA -0.621 44.470 45.100 -0.015 0.000 0.669 15 G HN 0.568 nan 8.290 nan 0.000 0.519 16 V N 1.813 121.766 119.914 0.066 0.000 2.385 16 V HA 0.570 4.690 4.120 -0.000 0.000 0.269 16 V C 1.394 177.534 176.094 0.076 0.000 1.043 16 V CA 0.913 63.270 62.300 0.096 0.000 0.906 16 V CB 1.113 33.033 31.823 0.162 0.000 0.995 16 V HN 0.720 nan 8.190 nan 0.000 0.467 17 T N 0.291 114.871 114.554 0.044 0.000 3.004 17 T HA 0.252 4.602 4.350 -0.000 0.000 0.266 17 T C 0.407 175.092 174.700 -0.025 0.000 0.986 17 T CA -0.112 61.998 62.100 0.017 0.000 0.902 17 T CB 0.060 68.937 68.868 0.015 0.000 1.118 17 T HN 0.582 nan 8.240 nan 0.000 0.522 18 N N -0.159 118.511 118.700 -0.050 0.000 2.823 18 N HA 0.139 4.879 4.740 -0.000 0.000 0.251 18 N C -0.312 175.045 175.510 -0.255 0.000 1.392 18 N CA -0.452 52.520 53.050 -0.131 0.000 0.864 18 N CB 1.583 40.015 38.487 -0.091 0.000 1.481 18 N HN -0.051 nan 8.380 nan 0.000 0.508 19 Q N 0.170 119.710 119.800 -0.432 0.000 2.437 19 Q HA -0.086 4.253 4.340 -0.000 0.000 0.210 19 Q C 1.525 177.342 176.000 -0.305 0.000 0.972 19 Q CA 1.015 56.363 55.803 -0.759 0.000 0.903 19 Q CB 0.044 28.386 28.738 -0.660 0.000 0.967 19 Q HN 0.456 nan 8.270 nan 0.000 0.486 20 R N -0.527 119.890 120.500 -0.138 0.000 2.297 20 R HA 0.143 4.482 4.340 -0.000 0.000 0.197 20 R C 0.803 177.122 176.300 0.031 0.000 0.943 20 R CA 0.050 56.135 56.100 -0.025 0.000 1.038 20 R CB 0.092 30.375 30.300 -0.027 0.000 0.957 20 R HN -0.147 nan 8.270 nan 0.000 0.484 21 S N 1.144 116.868 115.700 0.040 0.000 2.563 21 S HA 0.017 4.487 4.470 -0.000 0.000 0.294 21 S C 1.405 176.082 174.600 0.128 0.000 1.279 21 S CA -0.409 57.843 58.200 0.085 0.000 1.069 21 S CB 0.399 63.663 63.200 0.106 0.000 0.828 21 S HN 0.381 nan 8.310 nan 0.000 0.497 22 L N 4.980 126.256 121.223 0.090 0.000 2.127 22 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 22 L C 2.689 179.613 176.870 0.091 0.000 1.089 22 L CA 1.325 56.215 54.840 0.084 0.000 0.757 22 L CB -1.133 40.961 42.059 0.058 0.000 0.899 22 L HN 0.887 nan 8.230 nan 0.000 0.434 23 G N -0.113 108.744 108.800 0.095 0.000 2.440 23 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.218 23 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.218 23 G C 1.487 176.459 174.900 0.119 0.000 1.154 23 G CA 0.594 45.749 45.100 0.093 0.000 0.767 23 G HN 0.310 nan 8.290 nan 0.000 0.552 24 F N 2.279 122.243 119.950 0.023 0.000 2.146 24 F HA 0.113 4.640 4.527 -0.001 0.000 0.298 24 F C 2.799 178.612 175.800 0.023 0.000 1.096 24 F CA 1.258 59.272 58.000 0.023 0.000 1.275 24 F CB -0.151 38.859 39.000 0.017 0.000 1.008 24 F HN 0.222 nan 8.300 nan 0.000 0.480 25 A N 0.528 123.444 122.820 0.160 0.000 1.940 25 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 25 A C 2.254 179.817 177.584 -0.035 0.000 1.176 25 A CA 2.014 54.089 52.037 0.062 0.000 0.631 25 A CB -1.127 17.931 19.000 0.098 0.000 0.814 25 A HN 0.515 nan 8.150 nan 0.000 0.446 26 I N -0.638 119.918 120.570 -0.023 0.000 2.333 26 I HA -0.178 3.991 4.170 -0.000 0.000 0.246 26 I C 2.965 179.036 176.117 -0.076 0.000 1.106 26 I CA 0.802 62.081 61.300 -0.034 0.000 1.411 26 I CB -0.382 37.616 38.000 -0.004 0.000 1.082 26 I HN 0.334 nan 8.210 nan 0.000 0.420 27 A N 1.095 123.848 122.820 -0.111 0.000 1.892 27 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 27 A C 2.556 179.997 177.584 -0.238 0.000 1.188 27 A CA 2.176 54.117 52.037 -0.159 0.000 0.631 27 A CB -0.936 17.946 19.000 -0.198 0.000 0.822 27 A HN 0.438 nan 8.150 nan 0.000 0.447 28 A N -0.612 121.985 122.820 -0.373 0.000 1.908 28 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 28 A C 2.103 179.603 177.584 -0.141 0.000 1.181 28 A CA 1.871 53.723 52.037 -0.308 0.000 0.627 28 A CB -0.345 18.466 19.000 -0.314 0.000 0.818 28 A HN 0.390 nan 8.150 nan 0.000 0.445 29 K N -0.447 119.893 120.400 -0.099 0.000 2.155 29 K HA 0.061 4.380 4.320 -0.000 0.000 0.203 29 K C 1.859 178.431 176.600 -0.048 0.000 1.052 29 K CA 0.449 56.704 56.287 -0.054 0.000 0.948 29 K CB -0.415 32.064 32.500 -0.034 0.000 0.728 29 K HN 0.378 nan 8.250 nan 0.000 0.448 30 L N 1.094 122.284 121.223 -0.055 0.000 2.046 30 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 30 L C 2.391 179.252 176.870 -0.015 0.000 1.077 30 L CA 1.541 56.364 54.840 -0.029 0.000 0.747 30 L CB -0.841 41.213 42.059 -0.009 0.000 0.896 30 L HN 0.122 nan 8.230 nan 0.000 0.432 31 K N 0.647 121.025 120.400 -0.038 0.000 2.025 31 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 31 K C 1.953 178.539 176.600 -0.025 0.000 1.049 31 K CA 1.327 57.594 56.287 -0.032 0.000 0.933 31 K CB -0.048 32.417 32.500 -0.058 0.000 0.714 31 K HN 0.248 nan 8.250 nan 0.000 0.438 32 E N -0.426 119.756 120.200 -0.031 0.000 2.097 32 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 32 E C 1.805 178.399 176.600 -0.009 0.000 1.000 32 E CA 1.277 57.666 56.400 -0.018 0.000 0.804 32 E CB -0.228 29.461 29.700 -0.018 0.000 0.740 32 E HN 0.460 nan 8.360 nan 0.000 0.454 33 A N -0.183 122.632 122.820 -0.008 0.000 2.172 33 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 33 A C 1.797 179.385 177.584 0.007 0.000 1.154 33 A CA 1.282 53.320 52.037 0.001 0.000 0.701 33 A CB -0.176 18.824 19.000 -0.000 0.000 0.789 33 A HN 0.411 nan 8.150 nan 0.000 0.465 34 G N -2.937 105.864 108.800 0.003 0.000 2.205 34 G HA2 0.216 4.176 3.960 -0.000 0.000 0.180 34 G HA3 0.216 4.176 3.960 -0.000 0.000 0.180 34 G C 0.341 175.239 174.900 -0.004 0.000 1.004 34 G CA 0.110 45.210 45.100 -0.000 0.000 0.670 34 G HN 1.415 nan 8.290 nan 0.000 0.496 35 A N 0.142 122.967 122.820 0.009 0.000 2.332 35 A HA 0.660 4.979 4.320 -0.000 0.000 0.258 35 A C 0.355 177.918 177.584 -0.034 0.000 1.087 35 A CA -0.090 51.947 52.037 -0.001 0.000 0.802 35 A CB 0.476 19.523 19.000 0.079 0.000 1.042 35 A HN 0.204 nan 8.150 nan 0.000 0.489 36 E N 0.385 120.522 120.200 -0.105 0.000 2.249 36 E HA 0.440 4.790 4.350 -0.000 0.000 0.280 36 E C -0.996 175.583 176.600 -0.034 0.000 1.016 36 E CA -0.215 56.126 56.400 -0.099 0.000 0.830 36 E CB 1.633 31.201 29.700 -0.220 0.000 1.081 36 E HN 0.303 nan 8.360 nan 0.000 0.395 37 V N 1.650 121.629 119.914 0.109 0.000 2.555 37 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 37 V C -0.207 176.065 176.094 0.297 0.000 1.038 37 V CA -0.821 61.588 62.300 0.182 0.000 0.887 37 V CB 1.769 33.644 31.823 0.087 0.000 0.991 37 V HN 0.740 nan 8.190 nan 0.000 0.434 38 A N 5.662 128.688 122.820 0.343 0.000 2.331 38 A HA 0.905 5.224 4.320 -0.000 0.000 0.320 38 A C -0.986 176.707 177.584 0.182 0.000 1.138 38 A CA -0.535 51.649 52.037 0.246 0.000 0.790 38 A CB 0.888 20.029 19.000 0.235 0.000 1.206 38 A HN 0.781 nan 8.150 nan 0.000 0.470 39 L N 2.263 123.574 121.223 0.147 0.000 2.329 39 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 39 L C 0.614 177.593 176.870 0.182 0.000 1.014 39 L CA -0.619 54.308 54.840 0.145 0.000 0.814 39 L CB 2.119 44.258 42.059 0.133 0.000 1.257 39 L HN 0.839 nan 8.230 nan 0.000 0.424 40 S N 1.425 117.214 115.700 0.148 0.000 2.616 40 S HA 0.684 5.154 4.470 -0.000 0.000 0.277 40 S C -0.830 173.877 174.600 0.178 0.000 1.234 40 S CA -0.568 57.707 58.200 0.124 0.000 1.028 40 S CB 1.329 64.543 63.200 0.023 0.000 0.988 40 S HN 0.513 nan 8.310 nan 0.000 0.522 41 Y N -1.104 119.212 120.300 0.027 0.000 2.553 41 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 41 Y C 0.982 176.882 175.900 0.001 0.000 1.019 41 Y CA -1.231 56.873 58.100 0.008 0.000 1.032 41 Y CB 1.385 39.845 38.460 -0.000 0.000 1.284 41 Y HN 0.661 nan 8.280 nan 0.000 0.466 42 Q N 1.914 121.728 119.800 0.024 0.000 2.123 42 Q HA 0.338 4.677 4.340 -0.000 0.000 0.199 42 Q C -0.162 175.792 176.000 -0.077 0.000 0.966 42 Q CA 1.368 57.138 55.803 -0.054 0.000 0.845 42 Q CB 0.142 28.863 28.738 -0.029 0.000 0.907 42 Q HN 0.893 nan 8.270 nan 0.000 0.439 43 A N -0.674 122.162 122.820 0.027 0.000 2.599 43 A HA 0.296 4.616 4.320 -0.000 0.000 0.290 43 A C -0.398 177.310 177.584 0.207 0.000 1.101 43 A CA -0.430 51.630 52.037 0.040 0.000 0.674 43 A CB 0.986 19.997 19.000 0.020 0.000 1.277 43 A HN 0.115 nan 8.150 nan 0.000 0.419 44 E N 0.270 120.566 120.200 0.161 0.000 2.274 44 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 44 E C 1.862 178.530 176.600 0.114 0.000 0.996 44 E CA 1.633 58.160 56.400 0.210 0.000 0.840 44 E CB -0.117 29.655 29.700 0.121 0.000 0.772 44 E HN 0.586 nan 8.360 nan 0.000 0.491 45 R N -0.413 120.132 120.500 0.076 0.000 2.237 45 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 45 R C 0.758 177.069 176.300 0.019 0.000 1.080 45 R CA 0.870 56.990 56.100 0.033 0.000 0.995 45 R CB -0.158 30.155 30.300 0.022 0.000 0.875 45 R HN 0.109 nan 8.270 nan 0.000 0.462 46 L N 0.856 122.109 121.223 0.049 0.000 2.607 46 L HA 0.237 4.576 4.340 -0.000 0.000 0.228 46 L C 2.144 178.936 176.870 -0.129 0.000 1.123 46 L CA 0.457 55.301 54.840 0.007 0.000 0.890 46 L CB -0.370 41.733 42.059 0.073 0.000 1.103 46 L HN 0.087 nan 8.230 nan 0.000 0.468 47 R N 1.435 121.813 120.500 -0.202 0.000 2.119 47 R HA -0.175 4.164 4.340 -0.000 0.000 0.246 47 R C -0.655 175.458 176.300 -0.311 0.000 1.146 47 R CA 1.962 57.780 56.100 -0.471 0.000 0.962 47 R CB -1.410 28.734 30.300 -0.260 0.000 0.863 47 R HN 0.191 nan 8.270 nan 0.000 0.442 48 P HA -0.172 nan 4.420 nan 0.000 0.215 48 P C 0.768 177.994 177.300 -0.123 0.000 1.157 48 P CA 1.686 64.712 63.100 -0.123 0.000 0.874 48 P CB -0.050 31.602 31.700 -0.080 0.000 0.790 49 E N -0.213 119.917 120.200 -0.117 0.000 2.106 49 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 49 E C 1.902 178.436 176.600 -0.110 0.000 0.984 49 E CA 1.399 57.742 56.400 -0.096 0.000 0.806 49 E CB -1.101 28.556 29.700 -0.070 0.000 0.750 49 E HN 0.051 nan 8.360 nan 0.000 0.458 50 A N 0.736 123.449 122.820 -0.177 0.000 1.902 50 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 50 A C 2.054 179.552 177.584 -0.143 0.000 1.181 50 A CA 1.686 53.614 52.037 -0.181 0.000 0.623 50 A CB -0.592 18.160 19.000 -0.413 0.000 0.818 50 A HN 0.369 nan 8.150 nan 0.000 0.443 51 E N -0.522 119.572 120.200 -0.176 0.000 2.110 51 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 51 E C 2.070 178.633 176.600 -0.061 0.000 0.988 51 E CA 1.440 57.771 56.400 -0.115 0.000 0.804 51 E CB -0.121 29.507 29.700 -0.119 0.000 0.745 51 E HN 0.656 nan 8.360 nan 0.000 0.458 52 K N 0.857 121.219 120.400 -0.062 0.000 2.057 52 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 52 K C 2.066 178.661 176.600 -0.008 0.000 1.049 52 K CA 0.850 57.112 56.287 -0.041 0.000 0.931 52 K CB 0.020 32.485 32.500 -0.060 0.000 0.714 52 K HN 0.060 nan 8.250 nan 0.000 0.440 53 L N 0.127 121.353 121.223 0.005 0.000 2.093 53 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 53 L C 2.573 179.559 176.870 0.194 0.000 1.085 53 L CA 1.112 56.021 54.840 0.116 0.000 0.755 53 L CB -0.570 41.568 42.059 0.133 0.000 0.904 53 L HN 0.251 nan 8.230 nan 0.000 0.435 54 A N -0.226 122.648 122.820 0.089 0.000 1.933 54 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 54 A C 2.298 179.917 177.584 0.059 0.000 1.175 54 A CA 1.796 53.872 52.037 0.064 0.000 0.628 54 A CB -0.459 18.547 19.000 0.010 0.000 0.814 54 A HN 0.466 nan 8.150 nan 0.000 0.444 55 E N -0.282 119.945 120.200 0.045 0.000 2.106 55 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 55 E C 2.063 178.705 176.600 0.069 0.000 0.984 55 E CA 0.838 57.261 56.400 0.038 0.000 0.806 55 E CB -0.185 29.523 29.700 0.014 0.000 0.750 55 E HN 0.549 nan 8.360 nan 0.000 0.458 56 A N 0.631 123.521 122.820 0.117 0.000 2.014 56 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 56 A C 2.014 179.738 177.584 0.233 0.000 1.163 56 A CA 0.544 52.691 52.037 0.183 0.000 0.652 56 A CB -0.287 18.836 19.000 0.206 0.000 0.808 56 A HN 0.264 nan 8.150 nan 0.000 0.449 57 L N -1.264 120.071 121.223 0.186 0.000 2.478 57 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 57 L C 1.640 178.523 176.870 0.022 0.000 1.140 57 L CA 0.623 55.484 54.840 0.036 0.000 0.842 57 L CB -0.169 41.869 42.059 -0.036 0.000 0.953 57 L HN 0.572 nan 8.230 nan 0.000 0.452 58 G N -0.021 108.804 108.800 0.042 0.000 2.137 58 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.237 58 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.237 58 G C 0.472 175.383 174.900 0.019 0.000 1.002 58 G CA -0.046 45.069 45.100 0.025 0.000 0.702 58 G HN 0.820 nan 8.290 nan 0.000 0.515 59 G N -1.846 106.968 108.800 0.024 0.000 3.326 59 G HA2 0.605 4.565 3.960 -0.000 0.000 0.681 59 G HA3 0.605 4.565 3.960 -0.000 0.000 0.681 59 G C -0.319 174.598 174.900 0.029 0.000 1.255 59 G CA 0.892 46.005 45.100 0.021 0.000 0.976 59 G HN 2.507 nan 8.290 nan 0.000 0.563 60 A N 1.368 124.205 122.820 0.029 0.000 2.604 60 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 60 A C -0.893 176.697 177.584 0.009 0.000 1.067 60 A CA -0.498 51.566 52.037 0.045 0.000 0.683 60 A CB 1.829 20.861 19.000 0.053 0.000 1.281 60 A HN 2.232 nan 8.150 nan 0.000 0.407 61 L N 1.209 122.438 121.223 0.010 0.000 2.350 61 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 61 L C -1.199 175.544 176.870 -0.212 0.000 1.099 61 L CA -0.266 54.491 54.840 -0.138 0.000 0.808 61 L CB 0.862 42.820 42.059 -0.169 0.000 1.149 61 L HN 0.575 nan 8.230 nan 0.000 0.442 62 L N 5.562 126.577 121.223 -0.346 0.000 2.341 62 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 62 L C -0.987 175.628 176.870 -0.425 0.000 1.005 62 L CA 0.092 54.820 54.840 -0.187 0.000 0.818 62 L CB 1.423 43.454 42.059 -0.047 0.000 1.259 62 L HN 0.406 nan 8.230 nan 0.000 0.418 63 F N 1.758 121.750 119.950 0.070 0.000 2.551 63 F HA 0.584 5.110 4.527 -0.001 0.000 0.316 63 F C 0.305 175.905 175.800 -0.333 0.000 1.089 63 F CA -0.791 57.159 58.000 -0.082 0.000 0.915 63 F CB 1.767 40.661 39.000 -0.177 0.000 1.186 63 F HN 0.285 nan 8.300 nan 0.000 0.456 64 R N 2.052 122.351 120.500 -0.335 0.000 2.297 64 R HA 0.836 5.176 4.340 -0.000 0.000 0.308 64 R C -1.369 174.739 176.300 -0.320 0.000 1.029 64 R CA -0.330 55.325 56.100 -0.743 0.000 0.929 64 R CB 0.870 30.822 30.300 -0.580 0.000 1.046 64 R HN 0.869 nan 8.270 nan 0.000 0.461 65 A N 3.807 126.449 122.820 -0.296 0.000 2.560 65 A HA 0.164 4.484 4.320 -0.000 0.000 0.300 65 A C -1.933 175.586 177.584 -0.108 0.000 1.062 65 A CA -0.872 51.077 52.037 -0.146 0.000 0.767 65 A CB 1.404 20.341 19.000 -0.104 0.000 1.288 65 A HN 0.743 nan 8.150 nan 0.000 0.396 66 D N 2.555 122.914 120.400 -0.069 0.000 2.303 66 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 66 D C 1.352 177.647 176.300 -0.009 0.000 1.068 66 D CA 0.171 54.143 54.000 -0.047 0.000 0.830 66 D CB 1.947 42.718 40.800 -0.048 0.000 1.109 66 D HN 0.832 nan 8.370 nan 0.000 0.496 67 V N 2.144 122.062 119.914 0.007 0.000 3.078 67 V HA -0.115 4.005 4.120 -0.000 0.000 0.265 67 V C 1.816 177.956 176.094 0.077 0.000 1.122 67 V CA 1.907 64.237 62.300 0.050 0.000 1.141 67 V CB -1.438 30.425 31.823 0.067 0.000 0.735 67 V HN 0.687 nan 8.190 nan 0.000 0.498 68 T N -2.944 111.643 114.554 0.055 0.000 3.118 68 T HA 0.055 4.404 4.350 -0.000 0.000 0.260 68 T C 0.829 175.566 174.700 0.062 0.000 1.139 68 T CA 0.344 62.486 62.100 0.070 0.000 1.085 68 T CB -0.252 68.643 68.868 0.044 0.000 0.934 68 T HN 0.544 nan 8.240 nan 0.000 0.518 69 Q N 1.566 121.394 119.800 0.047 0.000 2.394 69 Q HA 0.305 4.645 4.340 -0.000 0.000 0.259 69 Q C -0.226 175.802 176.000 0.047 0.000 1.021 69 Q CA -0.442 55.383 55.803 0.037 0.000 0.805 69 Q CB 1.749 30.495 28.738 0.014 0.000 1.226 69 Q HN 0.230 nan 8.270 nan 0.000 0.476 70 D N 1.720 122.153 120.400 0.056 0.000 2.149 70 D HA -0.207 4.432 4.640 -0.000 0.000 0.198 70 D C 1.618 177.943 176.300 0.041 0.000 0.990 70 D CA 1.304 55.340 54.000 0.059 0.000 0.839 70 D CB 0.482 41.318 40.800 0.060 0.000 0.948 70 D HN 0.618 nan 8.370 nan 0.000 0.460 71 E N 1.360 121.578 120.200 0.029 0.000 2.152 71 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 71 E C 1.536 178.146 176.600 0.016 0.000 0.983 71 E CA 0.813 57.225 56.400 0.020 0.000 0.818 71 E CB -0.442 29.266 29.700 0.013 0.000 0.758 71 E HN 0.365 nan 8.360 nan 0.000 0.467 72 E N 0.932 121.139 120.200 0.012 0.000 2.106 72 E HA -0.054 4.295 4.350 -0.000 0.000 0.192 72 E C 2.436 179.040 176.600 0.008 0.000 0.984 72 E CA 0.929 57.326 56.400 -0.004 0.000 0.806 72 E CB -0.112 29.576 29.700 -0.021 0.000 0.750 72 E HN 0.268 nan 8.360 nan 0.000 0.458 73 L N 1.201 122.454 121.223 0.049 0.000 2.046 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 73 L C 2.028 179.004 176.870 0.176 0.000 1.077 73 L CA 0.864 55.782 54.840 0.130 0.000 0.747 73 L CB -0.364 41.779 42.059 0.140 0.000 0.896 73 L HN 0.054 nan 8.230 nan 0.000 0.432 74 D N 0.268 120.722 120.400 0.090 0.000 2.149 74 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 74 D C 2.189 178.518 176.300 0.047 0.000 0.990 74 D CA 1.558 55.599 54.000 0.070 0.000 0.839 74 D CB 0.067 40.886 40.800 0.031 0.000 0.948 74 D HN 0.325 nan 8.370 nan 0.000 0.460 75 A N 0.587 123.413 122.820 0.011 0.000 1.872 75 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 75 A C 2.159 179.676 177.584 -0.111 0.000 1.187 75 A CA 0.901 52.921 52.037 -0.028 0.000 0.614 75 A CB -0.762 18.227 19.000 -0.019 0.000 0.826 75 A HN 0.246 nan 8.150 nan 0.000 0.442 76 L N -1.013 120.111 121.223 -0.165 0.000 1.978 76 L HA -0.189 4.151 4.340 -0.000 0.000 0.218 76 L C 2.175 178.653 176.870 -0.654 0.000 1.075 76 L CA 2.362 56.926 54.840 -0.461 0.000 0.767 76 L CB -0.835 40.971 42.059 -0.421 0.000 0.890 76 L HN 0.349 nan 8.230 nan 0.000 0.434 77 F N -0.350 119.431 119.950 -0.281 0.000 2.325 77 F HA -0.026 4.501 4.527 -0.001 0.000 0.299 77 F C 2.420 178.096 175.800 -0.206 0.000 1.090 77 F CA 0.953 58.809 58.000 -0.240 0.000 1.392 77 F CB -0.880 38.034 39.000 -0.143 0.000 1.053 77 F HN 0.236 nan 8.300 nan 0.000 0.521 78 A N 0.178 122.974 122.820 -0.039 0.000 1.930 78 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 78 A C 2.555 180.074 177.584 -0.108 0.000 1.175 78 A CA 1.673 53.683 52.037 -0.046 0.000 0.627 78 A CB -1.477 17.510 19.000 -0.022 0.000 0.815 78 A HN 0.380 nan 8.150 nan 0.000 0.443 79 G N -0.709 107.957 108.800 -0.223 0.000 2.408 79 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 79 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 79 G C 1.471 176.178 174.900 -0.322 0.000 1.150 79 G CA 1.103 46.086 45.100 -0.195 0.000 0.776 79 G HN 0.290 nan 8.290 nan 0.000 0.542 80 V N 0.734 120.266 119.914 -0.637 0.000 2.343 80 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 80 V C 2.681 178.673 176.094 -0.169 0.000 1.051 80 V CA 2.191 64.179 62.300 -0.521 0.000 1.036 80 V CB -0.337 31.136 31.823 -0.583 0.000 0.654 80 V HN 0.404 nan 8.190 nan 0.000 0.451 81 K N -0.198 120.151 120.400 -0.084 0.000 2.097 81 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 81 K C 2.164 178.778 176.600 0.023 0.000 1.049 81 K CA 1.834 58.127 56.287 0.010 0.000 0.933 81 K CB -0.007 32.504 32.500 0.017 0.000 0.717 81 K HN 0.380 nan 8.250 nan 0.000 0.442 82 E N 0.125 120.326 120.200 0.001 0.000 2.072 82 E HA -0.048 4.301 4.350 -0.000 0.000 0.190 82 E C 1.547 178.178 176.600 0.052 0.000 0.982 82 E CA 1.405 57.821 56.400 0.027 0.000 0.803 82 E CB -0.062 29.653 29.700 0.024 0.000 0.755 82 E HN 0.383 nan 8.360 nan 0.000 0.453 83 A N -0.946 121.899 122.820 0.042 0.000 2.021 83 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 83 A C 1.466 179.197 177.584 0.244 0.000 1.163 83 A CA 0.797 52.875 52.037 0.069 0.000 0.676 83 A CB -0.174 18.815 19.000 -0.018 0.000 0.818 83 A HN 0.277 nan 8.150 nan 0.000 0.453 84 F N -1.869 118.110 119.950 0.049 0.000 2.712 84 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 84 F C 2.080 177.883 175.800 0.006 0.000 1.114 84 F CA 0.053 58.067 58.000 0.023 0.000 1.305 84 F CB -0.382 38.627 39.000 0.016 0.000 1.086 84 F HN 0.362 nan 8.300 nan 0.000 0.599 85 G N 0.387 109.298 108.800 0.186 0.000 2.284 85 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.261 85 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.261 85 G C 0.684 175.632 174.900 0.079 0.000 0.997 85 G CA 0.420 45.580 45.100 0.099 0.000 0.621 85 G HN 0.925 nan 8.290 nan 0.000 0.534 86 G N -1.714 107.150 108.800 0.107 0.000 2.441 86 G HA2 0.654 4.613 3.960 -0.000 0.000 0.294 86 G HA3 0.654 4.613 3.960 -0.000 0.000 0.294 86 G C -2.162 172.792 174.900 0.090 0.000 1.393 86 G CA 0.048 45.187 45.100 0.065 0.000 0.796 86 G HN 1.259 nan 8.290 nan 0.000 0.494 87 L N -0.220 121.026 121.223 0.038 0.000 2.445 87 L HA 0.658 4.998 4.340 -0.000 0.000 0.262 87 L C -0.145 176.666 176.870 -0.099 0.000 0.974 87 L CA -0.578 54.276 54.840 0.024 0.000 0.822 87 L CB 2.222 44.352 42.059 0.118 0.000 1.339 87 L HN 0.664 nan 8.230 nan 0.000 0.409 88 D N 1.962 122.206 120.400 -0.260 0.000 2.615 88 D HA 0.090 4.730 4.640 -0.000 0.000 0.259 88 D C -0.784 175.297 176.300 -0.364 0.000 0.999 88 D CA 1.058 54.760 54.000 -0.497 0.000 0.938 88 D CB 0.726 40.917 40.800 -1.015 0.000 1.121 88 D HN 0.271 nan 8.370 nan 0.000 0.487 89 Y N 0.418 120.736 120.300 0.031 0.000 2.425 89 Y HA 0.525 5.075 4.550 -0.000 0.000 0.344 89 Y C -0.560 175.385 175.900 0.074 0.000 0.969 89 Y CA -1.285 56.837 58.100 0.037 0.000 1.052 89 Y CB 1.696 40.165 38.460 0.016 0.000 1.215 89 Y HN -0.225 nan 8.280 nan 0.000 0.451 90 L N 3.509 124.878 121.223 0.243 0.000 2.376 90 L HA 0.783 5.123 4.340 -0.000 0.000 0.275 90 L C -1.552 175.420 176.870 0.169 0.000 0.987 90 L CA -0.678 54.280 54.840 0.198 0.000 0.828 90 L CB 1.582 43.759 42.059 0.196 0.000 1.249 90 L HN 0.420 nan 8.230 nan 0.000 0.409 91 V N 4.997 125.005 119.914 0.156 0.000 2.328 91 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 91 V C -0.273 175.916 176.094 0.158 0.000 1.021 91 V CA -0.554 61.826 62.300 0.133 0.000 0.838 91 V CB 0.885 32.764 31.823 0.093 0.000 0.999 91 V HN 0.736 nan 8.190 nan 0.000 0.447 92 H N 5.336 124.444 119.070 0.064 0.000 2.641 92 H HA 0.576 5.132 4.556 -0.001 0.000 0.295 92 H C -0.066 175.296 175.328 0.057 0.000 1.070 92 H CA -0.228 55.856 56.048 0.061 0.000 1.257 92 H CB 1.525 31.317 29.762 0.051 0.000 1.393 92 H HN 0.682 nan 8.280 nan 0.000 0.464 93 A N 7.658 130.377 122.820 -0.169 0.000 2.855 93 A HA 0.289 4.608 4.320 -0.000 0.000 0.301 93 A C -0.090 177.386 177.584 -0.179 0.000 1.076 93 A CA -0.473 51.502 52.037 -0.104 0.000 1.004 93 A CB -0.356 18.644 19.000 -0.001 0.000 1.152 93 A HN 0.600 nan 8.150 nan 0.000 0.531 94 I N 1.368 121.681 120.570 -0.428 0.000 2.315 94 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 94 I C 0.349 176.415 176.117 -0.085 0.000 1.006 94 I CA -0.150 60.992 61.300 -0.262 0.000 1.265 94 I CB 1.706 39.503 38.000 -0.339 0.000 1.387 94 I HN 0.344 nan 8.210 nan 0.000 0.475 95 A N 7.015 129.846 122.820 0.018 0.000 2.459 95 A HA 0.814 5.134 4.320 -0.000 0.000 0.296 95 A C -1.465 176.215 177.584 0.161 0.000 1.039 95 A CA -0.373 51.708 52.037 0.074 0.000 0.698 95 A CB 1.324 20.357 19.000 0.054 0.000 1.261 95 A HN 0.576 nan 8.150 nan 0.000 0.405 96 F N 1.633 121.559 119.950 -0.039 0.000 2.635 96 F HA 0.709 5.236 4.527 -0.001 0.000 0.314 96 F C -0.655 175.108 175.800 -0.063 0.000 1.119 96 F CA 0.057 58.030 58.000 -0.044 0.000 1.000 96 F CB 1.695 40.680 39.000 -0.024 0.000 1.278 96 F HN 1.094 nan 8.300 nan 0.000 0.446 97 A N 5.743 127.956 122.820 -1.011 0.000 2.422 97 A HA 0.834 5.154 4.320 -0.000 0.000 0.302 97 A C -3.040 173.835 177.584 -1.181 0.000 1.041 97 A CA -1.901 49.585 52.037 -0.918 0.000 0.708 97 A CB 1.414 20.136 19.000 -0.463 0.000 1.257 97 A HN 0.461 nan 8.150 nan 0.000 0.414 98 P HA 0.095 nan 4.420 nan 0.000 0.266 98 P C 0.913 178.077 177.300 -0.226 0.000 1.193 98 P CA 0.014 62.906 63.100 -0.346 0.000 0.770 98 P CB 0.597 32.251 31.700 -0.077 0.000 0.836 99 R N 3.001 123.437 120.500 -0.106 0.000 2.103 99 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 99 R C 1.571 177.846 176.300 -0.042 0.000 1.142 99 R CA 2.044 58.108 56.100 -0.061 0.000 0.960 99 R CB -0.603 29.693 30.300 -0.007 0.000 0.858 99 R HN 0.508 nan 8.270 nan 0.000 0.439 100 E N -0.478 119.709 120.200 -0.023 0.000 2.110 100 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 100 E C 1.919 178.514 176.600 -0.010 0.000 0.988 100 E CA 1.254 57.649 56.400 -0.007 0.000 0.804 100 E CB -0.187 29.517 29.700 0.007 0.000 0.745 100 E HN 0.528 nan 8.360 nan 0.000 0.458 101 A N 0.785 123.590 122.820 -0.026 0.000 1.972 101 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 101 A C 1.978 179.555 177.584 -0.012 0.000 1.169 101 A CA 1.130 53.161 52.037 -0.010 0.000 0.635 101 A CB -0.104 18.876 19.000 -0.033 0.000 0.810 101 A HN 0.122 nan 8.150 nan 0.000 0.446 102 M N 0.221 119.791 119.600 -0.051 0.000 2.502 102 M HA 0.166 4.646 4.480 -0.000 0.000 0.243 102 M C -0.207 176.088 176.300 -0.009 0.000 1.130 102 M CA 0.302 55.575 55.300 -0.047 0.000 1.055 102 M CB -0.571 31.970 32.600 -0.097 0.000 1.457 102 M HN 0.358 nan 8.290 nan 0.000 0.488 103 E N 0.679 120.878 120.200 -0.002 0.000 2.227 103 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 103 E C 0.790 177.405 176.600 0.024 0.000 1.015 103 E CA -0.003 56.404 56.400 0.011 0.000 0.823 103 E CB 1.124 30.829 29.700 0.007 0.000 1.081 103 E HN 0.352 nan 8.360 nan 0.000 0.396 104 G N 3.203 112.023 108.800 0.032 0.000 2.498 104 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.245 104 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.245 104 G C -0.394 174.542 174.900 0.059 0.000 1.204 104 G CA -0.508 44.616 45.100 0.039 0.000 0.933 104 G HN 0.536 nan 8.290 nan 0.000 0.574 105 R N -0.908 119.629 120.500 0.062 0.000 2.540 105 R HA 0.534 4.874 4.340 -0.000 0.000 0.287 105 R C 0.984 177.360 176.300 0.127 0.000 0.980 105 R CA -0.334 55.821 56.100 0.093 0.000 0.966 105 R CB 1.040 31.381 30.300 0.068 0.000 1.106 105 R HN 0.590 nan 8.270 nan 0.000 0.480 106 Y N 2.361 122.693 120.300 0.053 0.000 2.181 106 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 106 Y C 1.752 177.697 175.900 0.076 0.000 1.146 106 Y CA 1.611 59.756 58.100 0.075 0.000 1.164 106 Y CB -0.104 38.409 38.460 0.089 0.000 0.982 106 Y HN 0.674 nan 8.280 nan 0.000 0.515 107 I N 0.057 120.607 120.570 -0.033 0.000 2.530 107 I HA -0.287 3.883 4.170 -0.000 0.000 0.257 107 I C 0.851 176.881 176.117 -0.145 0.000 1.179 107 I CA 1.835 63.054 61.300 -0.135 0.000 1.440 107 I CB -0.227 37.760 38.000 -0.021 0.000 1.087 107 I HN 0.220 nan 8.210 nan 0.000 0.440 108 D N 0.530 120.881 120.400 -0.081 0.000 2.328 108 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 108 D C 0.458 176.723 176.300 -0.059 0.000 1.072 108 D CA 0.214 54.179 54.000 -0.059 0.000 0.850 108 D CB -0.020 40.770 40.800 -0.018 0.000 0.922 108 D HN 0.234 nan 8.370 nan 0.000 0.516 109 T N 1.833 116.333 114.554 -0.091 0.000 2.902 109 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 109 T C 0.944 175.627 174.700 -0.027 0.000 1.012 109 T CA -0.018 62.069 62.100 -0.022 0.000 1.151 109 T CB 1.071 69.962 68.868 0.038 0.000 0.946 109 T HN -0.026 nan 8.240 nan 0.000 0.542 110 R N 1.783 122.291 120.500 0.013 0.000 2.560 110 R HA 0.270 4.610 4.340 -0.000 0.000 0.270 110 R C 1.827 178.150 176.300 0.039 0.000 1.074 110 R CA -0.774 55.329 56.100 0.005 0.000 1.140 110 R CB 0.814 31.122 30.300 0.014 0.000 1.073 110 R HN 0.643 nan 8.270 nan 0.000 0.527 111 R N 1.331 121.831 120.500 0.000 0.000 2.081 111 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 111 R C 1.369 177.729 176.300 0.099 0.000 1.131 111 R CA 1.904 58.006 56.100 0.004 0.000 0.960 111 R CB 0.090 30.364 30.300 -0.043 0.000 0.856 111 R HN 0.534 nan 8.270 nan 0.000 0.436 112 Q N 0.684 120.530 119.800 0.077 0.000 2.084 112 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 112 Q C 1.697 177.773 176.000 0.126 0.000 0.978 112 Q CA 1.859 57.717 55.803 0.092 0.000 0.844 112 Q CB -0.144 28.632 28.738 0.062 0.000 0.898 112 Q HN 0.417 nan 8.270 nan 0.000 0.426 113 D N -0.924 119.549 120.400 0.122 0.000 2.117 113 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 113 D C 1.460 177.850 176.300 0.149 0.000 0.982 113 D CA 0.624 54.690 54.000 0.110 0.000 0.828 113 D CB -0.458 40.384 40.800 0.069 0.000 0.967 113 D HN 0.323 nan 8.370 nan 0.000 0.464 114 W N 1.423 122.723 121.300 0.000 0.000 2.335 114 W HA -0.127 4.532 4.660 -0.000 0.000 0.311 114 W C 2.057 178.597 176.519 0.034 0.000 1.213 114 W CA 1.131 58.487 57.345 0.018 0.000 1.274 114 W CB -0.245 29.216 29.460 0.001 0.000 1.148 114 W HN -0.091 nan 8.180 nan 0.000 0.498 115 L N -0.167 121.330 121.223 0.457 0.000 2.093 115 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 115 L C 2.384 179.336 176.870 0.136 0.000 1.085 115 L CA 0.785 55.820 54.840 0.325 0.000 0.755 115 L CB -1.042 41.173 42.059 0.259 0.000 0.904 115 L HN 0.102 nan 8.230 nan 0.000 0.435 116 L N 0.051 121.352 121.223 0.129 0.000 2.056 116 L HA -0.098 4.241 4.340 -0.000 0.000 0.207 116 L C 2.626 179.562 176.870 0.110 0.000 1.078 116 L CA 1.914 56.833 54.840 0.131 0.000 0.749 116 L CB -0.705 41.459 42.059 0.175 0.000 0.901 116 L HN 0.135 nan 8.230 nan 0.000 0.433 117 A N -0.505 122.324 122.820 0.015 0.000 1.883 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 117 A C 2.182 179.704 177.584 -0.103 0.000 1.186 117 A CA 1.861 53.849 52.037 -0.082 0.000 0.624 117 A CB -0.871 18.004 19.000 -0.207 0.000 0.822 117 A HN 0.417 nan 8.150 nan 0.000 0.444 118 L N -0.333 120.768 121.223 -0.204 0.000 2.046 118 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 118 L C 2.547 179.422 176.870 0.009 0.000 1.077 118 L CA 2.342 57.074 54.840 -0.179 0.000 0.747 118 L CB -1.248 40.615 42.059 -0.327 0.000 0.896 118 L HN 0.701 nan 8.230 nan 0.000 0.432 119 E N -0.256 119.981 120.200 0.063 0.000 2.047 119 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 119 E C 2.194 178.903 176.600 0.181 0.000 0.987 119 E CA 1.426 57.913 56.400 0.145 0.000 0.799 119 E CB 0.241 30.008 29.700 0.112 0.000 0.752 119 E HN 0.238 nan 8.360 nan 0.000 0.449 120 V N 0.463 120.468 119.914 0.151 0.000 2.407 120 V HA -0.143 3.976 4.120 -0.000 0.000 0.245 120 V C 2.211 178.399 176.094 0.158 0.000 1.041 120 V CA 1.823 64.216 62.300 0.156 0.000 1.040 120 V CB -0.041 31.900 31.823 0.197 0.000 0.671 120 V HN 0.219 nan 8.190 nan 0.000 0.455 121 S N -0.553 115.225 115.700 0.130 0.000 2.501 121 S HA 0.279 4.749 4.470 -0.000 0.000 0.220 121 S C 1.637 176.324 174.600 0.145 0.000 0.997 121 S CA 0.911 59.186 58.200 0.126 0.000 0.919 121 S CB 0.391 63.622 63.200 0.052 0.000 0.778 121 S HN 0.623 nan 8.310 nan 0.000 0.523 122 A N -0.220 122.664 122.820 0.106 0.000 1.935 122 A HA 0.334 4.653 4.320 -0.000 0.000 0.202 122 A C 1.564 179.184 177.584 0.060 0.000 1.772 122 A CA -0.066 52.011 52.037 0.066 0.000 1.013 122 A CB -0.909 18.110 19.000 0.033 0.000 1.077 122 A HN 0.335 nan 8.150 nan 0.000 0.565 123 Y N 2.813 123.121 120.300 0.013 0.000 2.256 123 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 123 Y C 2.682 178.596 175.900 0.024 0.000 1.155 123 Y CA 1.925 60.032 58.100 0.011 0.000 1.203 123 Y CB -0.249 38.222 38.460 0.019 0.000 0.980 123 Y HN 0.407 nan 8.280 nan 0.000 0.530 124 S N -0.371 115.325 115.700 -0.007 0.000 2.420 124 S HA -0.246 4.224 4.470 -0.000 0.000 0.237 124 S C 1.950 176.481 174.600 -0.115 0.000 1.023 124 S CA 1.415 59.605 58.200 -0.015 0.000 0.991 124 S CB -1.050 62.274 63.200 0.207 0.000 0.792 124 S HN 0.480 nan 8.310 nan 0.000 0.488 125 L N 1.581 122.649 121.223 -0.259 0.000 2.109 125 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 125 L C 2.420 179.111 176.870 -0.298 0.000 1.086 125 L CA 1.203 55.790 54.840 -0.422 0.000 0.760 125 L CB -0.532 41.199 42.059 -0.547 0.000 0.910 125 L HN 0.216 nan 8.230 nan 0.000 0.437 126 V N 0.057 119.758 119.914 -0.354 0.000 2.295 126 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 126 V C 2.791 178.646 176.094 -0.400 0.000 1.049 126 V CA 1.620 63.708 62.300 -0.354 0.000 1.024 126 V CB -1.439 30.140 31.823 -0.408 0.000 0.648 126 V HN 0.577 nan 8.190 nan 0.000 0.447 127 A N 0.598 123.066 122.820 -0.587 0.000 1.902 127 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 127 A C 2.392 179.826 177.584 -0.251 0.000 1.181 127 A CA 2.328 54.129 52.037 -0.394 0.000 0.623 127 A CB -0.727 18.066 19.000 -0.346 0.000 0.818 127 A HN 0.639 nan 8.150 nan 0.000 0.443 128 V N -2.789 117.016 119.914 -0.182 0.000 2.591 128 V HA 0.108 4.228 4.120 -0.000 0.000 0.249 128 V C 2.492 178.420 176.094 -0.278 0.000 1.053 128 V CA 1.509 63.726 62.300 -0.139 0.000 1.068 128 V CB -1.288 30.631 31.823 0.161 0.000 0.689 128 V HN 0.482 nan 8.190 nan 0.000 0.462 129 A N 0.712 123.413 122.820 -0.198 0.000 1.902 129 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 129 A C 2.513 179.965 177.584 -0.219 0.000 1.181 129 A CA 2.020 53.954 52.037 -0.172 0.000 0.623 129 A CB -0.718 18.208 19.000 -0.124 0.000 0.818 129 A HN 0.556 nan 8.150 nan 0.000 0.443 130 R N -0.473 119.887 120.500 -0.232 0.000 2.081 130 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 130 R C 2.331 178.461 176.300 -0.282 0.000 1.131 130 R CA 1.687 57.664 56.100 -0.205 0.000 0.960 130 R CB -0.182 30.023 30.300 -0.158 0.000 0.856 130 R HN 0.536 nan 8.270 nan 0.000 0.436 131 R N -0.641 119.573 120.500 -0.478 0.000 2.119 131 R HA 0.049 4.389 4.340 -0.000 0.000 0.222 131 R C 2.209 178.057 176.300 -0.752 0.000 1.088 131 R CA 0.977 56.672 56.100 -0.676 0.000 0.984 131 R CB -0.080 29.596 30.300 -1.039 0.000 0.884 131 R HN 0.197 nan 8.270 nan 0.000 0.447 132 A N 1.222 123.585 122.820 -0.761 0.000 1.968 132 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 132 A C 1.989 179.499 177.584 -0.123 0.000 1.169 132 A CA 1.193 53.065 52.037 -0.275 0.000 0.638 132 A CB -0.340 18.633 19.000 -0.046 0.000 0.812 132 A HN 0.409 nan 8.150 nan 0.000 0.446 133 E N 0.283 120.392 120.200 -0.151 0.000 2.065 133 E HA -0.214 4.135 4.350 -0.000 0.000 0.201 133 E C -0.776 175.786 176.600 -0.062 0.000 1.016 133 E CA 1.973 58.319 56.400 -0.091 0.000 0.818 133 E CB -0.719 28.924 29.700 -0.096 0.000 0.749 133 E HN 0.472 nan 8.360 nan 0.000 0.453 134 P HA -0.101 nan 4.420 nan 0.000 0.223 134 P C 1.187 178.478 177.300 -0.015 0.000 1.151 134 P CA 1.050 64.127 63.100 -0.038 0.000 0.787 134 P CB -0.033 31.644 31.700 -0.038 0.000 0.788 135 L N -1.891 119.332 121.223 0.000 0.000 2.307 135 L HA 0.088 4.428 4.340 -0.000 0.000 0.211 135 L C 1.238 178.121 176.870 0.021 0.000 1.099 135 L CA -0.002 54.857 54.840 0.032 0.000 0.816 135 L CB -0.455 41.659 42.059 0.091 0.000 0.952 135 L HN -0.066 nan 8.230 nan 0.000 0.455 136 L N 1.215 122.442 121.223 0.008 0.000 2.455 136 L HA 0.090 4.429 4.340 -0.000 0.000 0.272 136 L C 0.522 177.380 176.870 -0.019 0.000 1.174 136 L CA 0.228 55.067 54.840 -0.002 0.000 0.869 136 L CB 0.356 42.416 42.059 0.002 0.000 1.130 136 L HN 0.160 nan 8.230 nan 0.000 0.474 137 R N 2.235 122.713 120.500 -0.037 0.000 2.532 137 R HA 0.240 4.580 4.340 -0.000 0.000 0.272 137 R C -0.212 176.068 176.300 -0.033 0.000 1.032 137 R CA -0.921 55.154 56.100 -0.042 0.000 1.089 137 R CB 0.818 31.080 30.300 -0.064 0.000 1.098 137 R HN 0.527 nan 8.270 nan 0.000 0.526 138 E N 0.134 120.318 120.200 -0.027 0.000 2.529 138 E HA -0.061 4.289 4.350 -0.000 0.000 0.259 138 E C 0.594 177.186 176.600 -0.013 0.000 0.966 138 E CA 1.278 57.667 56.400 -0.019 0.000 0.937 138 E CB 0.274 29.963 29.700 -0.018 0.000 0.923 138 E HN 0.806 nan 8.360 nan 0.000 0.468 139 G N 2.659 111.460 108.800 0.000 0.000 2.179 139 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 139 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 139 G C 0.493 175.430 174.900 0.061 0.000 0.977 139 G CA -0.040 45.072 45.100 0.020 0.000 0.641 139 G HN 0.843 nan 8.290 nan 0.000 0.533 140 G N -0.585 108.240 108.800 0.041 0.000 2.616 140 G HA2 0.746 4.706 3.960 -0.000 0.000 0.268 140 G HA3 0.746 4.706 3.960 -0.000 0.000 0.268 140 G C 0.382 175.358 174.900 0.127 0.000 1.213 140 G CA 0.136 45.284 45.100 0.080 0.000 0.926 140 G HN 1.531 nan 8.290 nan 0.000 0.523 141 G N -1.508 107.409 108.800 0.196 0.000 2.673 141 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 141 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 141 G C -1.435 173.548 174.900 0.137 0.000 1.450 141 G CA -0.797 44.384 45.100 0.134 0.000 0.837 141 G HN 0.646 nan 8.290 nan 0.000 0.505 142 I N 0.436 121.053 120.570 0.078 0.000 2.509 142 I HA 0.633 4.803 4.170 -0.000 0.000 0.293 142 I C -0.614 175.534 176.117 0.052 0.000 1.020 142 I CA -1.276 60.069 61.300 0.075 0.000 1.088 142 I CB 2.109 40.138 38.000 0.048 0.000 1.267 142 I HN 0.336 nan 8.210 nan 0.000 0.430 143 V N 4.975 124.927 119.914 0.065 0.000 2.789 143 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 143 V C -0.590 175.559 176.094 0.092 0.000 1.073 143 V CA 0.002 62.333 62.300 0.053 0.000 0.921 143 V CB 2.416 34.254 31.823 0.026 0.000 1.009 143 V HN 0.866 nan 8.190 nan 0.000 0.426 144 T N 5.909 120.515 114.554 0.086 0.000 2.907 144 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 144 T C -1.591 173.172 174.700 0.105 0.000 1.066 144 T CA -0.633 61.555 62.100 0.146 0.000 1.012 144 T CB 1.417 70.368 68.868 0.139 0.000 1.184 144 T HN 0.500 nan 8.240 nan 0.000 0.522 145 L N 2.497 123.799 121.223 0.132 0.000 2.329 145 L HA 0.657 4.996 4.340 -0.000 0.000 0.279 145 L C 0.488 177.415 176.870 0.094 0.000 1.014 145 L CA -0.380 54.512 54.840 0.086 0.000 0.814 145 L CB 1.446 43.551 42.059 0.077 0.000 1.257 145 L HN 0.850 nan 8.230 nan 0.000 0.424 146 T N 1.808 116.398 114.554 0.061 0.000 2.654 146 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 146 T C -1.985 172.790 174.700 0.126 0.000 1.062 146 T CA -0.273 61.879 62.100 0.088 0.000 1.041 146 T CB 1.683 70.569 68.868 0.030 0.000 1.417 146 T HN 0.401 nan 8.240 nan 0.000 0.510 147 Y N 0.390 120.658 120.300 -0.054 0.000 2.519 147 Y HA 0.391 4.941 4.550 -0.001 0.000 0.336 147 Y C 0.344 176.234 175.900 -0.017 0.000 1.089 147 Y CA -1.420 56.633 58.100 -0.079 0.000 1.025 147 Y CB 0.906 39.283 38.460 -0.138 0.000 1.318 147 Y HN 0.718 nan 8.280 nan 0.000 0.452 148 Y N 3.884 123.631 120.300 -0.922 0.000 2.170 148 Y HA -0.400 4.150 4.550 -0.000 0.000 0.274 148 Y C 2.005 177.635 175.900 -0.450 0.000 1.253 148 Y CA 3.197 60.936 58.100 -0.601 0.000 1.133 148 Y CB -0.862 37.146 38.460 -0.753 0.000 0.941 148 Y HN 0.716 nan 8.280 nan 0.000 0.518 149 A N -0.624 121.783 122.820 -0.688 0.000 2.131 149 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 149 A C 2.425 179.930 177.584 -0.132 0.000 1.158 149 A CA 1.939 53.767 52.037 -0.348 0.000 0.665 149 A CB -1.221 17.672 19.000 -0.179 0.000 0.795 149 A HN 0.676 nan 8.150 nan 0.000 0.460 150 S N -0.609 115.050 115.700 -0.068 0.000 2.399 150 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 150 S C 1.800 176.379 174.600 -0.035 0.000 1.022 150 S CA 1.370 59.565 58.200 -0.009 0.000 0.983 150 S CB -0.223 62.993 63.200 0.028 0.000 0.803 150 S HN 0.729 nan 8.310 nan 0.000 0.480 151 E N 0.815 120.972 120.200 -0.073 0.000 2.057 151 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 151 E C -0.111 176.399 176.600 -0.149 0.000 0.969 151 E CA 0.545 56.910 56.400 -0.058 0.000 0.812 151 E CB 0.286 30.006 29.700 0.033 0.000 0.777 151 E HN 0.264 nan 8.360 nan 0.000 0.455 152 K N 0.795 120.996 120.400 -0.333 0.000 2.328 152 K HA 0.330 4.650 4.320 -0.000 0.000 0.246 152 K C -0.861 175.548 176.600 -0.318 0.000 0.955 152 K CA -0.839 55.230 56.287 -0.363 0.000 0.817 152 K CB 2.278 34.427 32.500 -0.586 0.000 1.208 152 K HN -0.089 nan 8.250 nan 0.000 0.432 153 V N 2.245 122.050 119.914 -0.181 0.000 2.446 153 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 153 V C 0.028 176.077 176.094 -0.074 0.000 1.030 153 V CA -0.413 61.827 62.300 -0.099 0.000 1.033 153 V CB 0.613 32.410 31.823 -0.042 0.000 0.993 153 V HN 0.337 nan 8.190 nan 0.000 0.477 154 V N 8.364 128.260 119.914 -0.029 0.000 2.275 154 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 154 V C -2.108 174.058 176.094 0.120 0.000 1.028 154 V CA -1.789 60.549 62.300 0.064 0.000 0.810 154 V CB 1.193 33.081 31.823 0.109 0.000 1.043 154 V HN 0.747 nan 8.190 nan 0.000 0.453 155 P HA 0.184 nan 4.420 nan 0.000 0.266 155 P C 0.586 177.965 177.300 0.132 0.000 1.195 155 P CA 0.085 63.248 63.100 0.106 0.000 0.768 155 P CB 0.341 32.092 31.700 0.086 0.000 0.838 156 K N 0.052 120.529 120.400 0.129 0.000 3.615 156 K HA -0.265 4.055 4.320 -0.000 0.000 0.264 156 K C 1.149 177.839 176.600 0.149 0.000 1.090 156 K CA 0.951 57.311 56.287 0.121 0.000 1.058 156 K CB -1.857 30.706 32.500 0.104 0.000 1.304 156 K HN 0.401 nan 8.250 nan 0.000 0.513 157 Y N 2.215 122.542 120.300 0.046 0.000 2.373 157 Y HA -0.167 4.382 4.550 -0.000 0.000 0.293 157 Y C 1.353 177.260 175.900 0.012 0.000 1.129 157 Y CA 2.001 60.122 58.100 0.035 0.000 1.226 157 Y CB 0.105 38.619 38.460 0.090 0.000 1.000 157 Y HN 0.227 nan 8.280 nan 0.000 0.549 158 N N -0.975 117.770 118.700 0.075 0.000 1.188 158 N HA -0.355 4.385 4.740 -0.000 0.000 0.128 158 N C 1.239 176.711 175.510 -0.065 0.000 0.759 158 N CA 1.898 54.979 53.050 0.052 0.000 0.905 158 N CB -1.537 37.031 38.487 0.135 0.000 1.156 158 N HN 0.246 nan 8.380 nan 0.000 0.553 159 V N 1.214 121.164 119.914 0.060 0.000 2.594 159 V HA -0.172 3.948 4.120 -0.000 0.000 0.253 159 V C 2.334 178.301 176.094 -0.212 0.000 1.069 159 V CA 1.982 64.275 62.300 -0.012 0.000 1.082 159 V CB -0.367 31.461 31.823 0.008 0.000 0.680 159 V HN 0.387 nan 8.190 nan 0.000 0.469 160 M N -0.138 119.262 119.600 -0.332 0.000 2.159 160 M HA -0.091 4.388 4.480 -0.000 0.000 0.263 160 M C 2.387 178.615 176.300 -0.119 0.000 1.063 160 M CA 1.991 57.029 55.300 -0.436 0.000 1.110 160 M CB -1.635 30.331 32.600 -1.057 0.000 1.374 160 M HN 0.497 nan 8.290 nan 0.000 0.411 161 A N 0.225 123.091 122.820 0.077 0.000 1.908 161 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 161 A C 2.116 179.722 177.584 0.036 0.000 1.181 161 A CA 1.544 53.733 52.037 0.252 0.000 0.627 161 A CB -0.720 18.390 19.000 0.184 0.000 0.818 161 A HN 0.366 nan 8.150 nan 0.000 0.445 162 I N 0.117 120.632 120.570 -0.093 0.000 2.252 162 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 162 I C 2.865 178.929 176.117 -0.089 0.000 1.102 162 I CA 1.207 62.453 61.300 -0.090 0.000 1.385 162 I CB -0.620 37.332 38.000 -0.080 0.000 1.064 162 I HN 0.307 nan 8.210 nan 0.000 0.414 163 A N 0.175 122.912 122.820 -0.138 0.000 1.908 163 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 163 A C 2.277 179.855 177.584 -0.010 0.000 1.181 163 A CA 1.538 53.507 52.037 -0.113 0.000 0.627 163 A CB -0.422 18.497 19.000 -0.135 0.000 0.818 163 A HN 0.208 nan 8.150 nan 0.000 0.445 164 K N -0.006 120.422 120.400 0.047 0.000 2.097 164 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 164 K C 2.207 178.842 176.600 0.057 0.000 1.049 164 K CA 1.310 57.650 56.287 0.087 0.000 0.933 164 K CB -0.904 31.696 32.500 0.167 0.000 0.717 164 K HN 0.467 nan 8.250 nan 0.000 0.442 165 A N 1.449 124.294 122.820 0.041 0.000 1.902 165 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 165 A C 2.419 180.026 177.584 0.038 0.000 1.181 165 A CA 2.012 54.071 52.037 0.038 0.000 0.623 165 A CB -0.583 18.436 19.000 0.031 0.000 0.818 165 A HN 0.285 nan 8.150 nan 0.000 0.443 166 A N -0.643 122.192 122.820 0.025 0.000 1.930 166 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 166 A C 2.129 179.729 177.584 0.027 0.000 1.175 166 A CA 1.638 53.690 52.037 0.025 0.000 0.627 166 A CB -0.564 18.438 19.000 0.005 0.000 0.815 166 A HN 0.612 nan 8.150 nan 0.000 0.443 167 L N 0.111 121.351 121.223 0.027 0.000 2.017 167 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 167 L C 2.237 179.124 176.870 0.027 0.000 1.073 167 L CA 2.410 57.263 54.840 0.022 0.000 0.745 167 L CB -0.553 41.532 42.059 0.042 0.000 0.894 167 L HN 0.517 nan 8.230 nan 0.000 0.432 168 E N -0.498 119.726 120.200 0.041 0.000 2.077 168 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 168 E C 2.170 178.812 176.600 0.069 0.000 0.989 168 E CA 1.095 57.523 56.400 0.048 0.000 0.800 168 E CB -0.345 29.384 29.700 0.047 0.000 0.746 168 E HN 0.653 nan 8.360 nan 0.000 0.452 169 A N 0.990 123.857 122.820 0.078 0.000 1.933 169 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 169 A C 2.325 180.006 177.584 0.162 0.000 1.175 169 A CA 1.596 53.707 52.037 0.124 0.000 0.628 169 A CB -0.383 18.676 19.000 0.098 0.000 0.814 169 A HN 0.120 nan 8.150 nan 0.000 0.444 170 S N -0.362 115.391 115.700 0.089 0.000 2.368 170 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 170 S C 1.871 176.526 174.600 0.091 0.000 1.030 170 S CA 1.273 59.520 58.200 0.077 0.000 0.999 170 S CB -0.518 62.687 63.200 0.008 0.000 0.844 170 S HN 0.340 nan 8.310 nan 0.000 0.459 171 V N 2.190 122.139 119.914 0.058 0.000 2.282 171 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 171 V C 2.515 178.656 176.094 0.080 0.000 1.057 171 V CA 1.875 64.204 62.300 0.049 0.000 1.032 171 V CB -0.616 31.227 31.823 0.033 0.000 0.645 171 V HN 0.409 nan 8.190 nan 0.000 0.447 172 R N -1.711 118.855 120.500 0.109 0.000 2.066 172 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 172 R C 2.323 178.671 176.300 0.079 0.000 1.131 172 R CA 1.778 57.925 56.100 0.078 0.000 0.955 172 R CB -0.439 29.898 30.300 0.061 0.000 0.851 172 R HN 0.521 nan 8.270 nan 0.000 0.432 173 Y N 0.988 121.328 120.300 0.066 0.000 2.242 173 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 173 Y C 2.220 178.196 175.900 0.126 0.000 1.137 173 Y CA 1.084 59.253 58.100 0.115 0.000 1.181 173 Y CB -0.086 38.425 38.460 0.085 0.000 0.989 173 Y HN -0.006 nan 8.280 nan 0.000 0.527 174 L N -1.114 120.229 121.223 0.200 0.000 2.083 174 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 174 L C 2.672 179.577 176.870 0.058 0.000 1.083 174 L CA 0.987 55.884 54.840 0.095 0.000 0.752 174 L CB -0.827 41.255 42.059 0.038 0.000 0.899 174 L HN 0.227 nan 8.230 nan 0.000 0.433 175 A N -0.412 122.448 122.820 0.067 0.000 1.902 175 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 175 A C 2.200 179.818 177.584 0.057 0.000 1.181 175 A CA 1.726 53.791 52.037 0.046 0.000 0.623 175 A CB -0.874 18.153 19.000 0.044 0.000 0.818 175 A HN 0.499 nan 8.150 nan 0.000 0.443 176 Y N 0.927 121.200 120.300 -0.046 0.000 2.145 176 Y HA -0.174 4.376 4.550 -0.001 0.000 0.286 176 Y C 2.108 177.991 175.900 -0.029 0.000 1.145 176 Y CA 2.224 60.287 58.100 -0.062 0.000 1.148 176 Y CB -0.375 38.005 38.460 -0.133 0.000 0.981 176 Y HN 0.478 nan 8.280 nan 0.000 0.507 177 E N -0.187 119.864 120.200 -0.249 0.000 2.216 177 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 177 E C 2.007 178.490 176.600 -0.196 0.000 0.988 177 E CA 1.025 57.232 56.400 -0.321 0.000 0.834 177 E CB -0.063 29.572 29.700 -0.109 0.000 0.772 177 E HN 0.486 nan 8.360 nan 0.000 0.479 178 L N 0.044 121.201 121.223 -0.110 0.000 2.446 178 L HA 0.115 4.454 4.340 -0.000 0.000 0.219 178 L C 2.377 179.203 176.870 -0.074 0.000 1.116 178 L CA 0.274 55.067 54.840 -0.079 0.000 0.844 178 L CB -0.135 41.898 42.059 -0.044 0.000 0.970 178 L HN 0.169 nan 8.230 nan 0.000 0.457 179 G N 1.466 110.217 108.800 -0.082 0.000 2.442 179 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.219 179 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.219 179 G C -0.668 174.197 174.900 -0.059 0.000 1.141 179 G CA 0.580 45.647 45.100 -0.056 0.000 0.763 179 G HN 0.326 nan 8.290 nan 0.000 0.554 180 P HA 0.056 nan 4.420 nan 0.000 0.225 180 P C 1.461 178.730 177.300 -0.053 0.000 1.148 180 P CA 0.874 63.931 63.100 -0.070 0.000 0.779 180 P CB 0.131 31.774 31.700 -0.095 0.000 0.780 181 K N -1.544 118.824 120.400 -0.053 0.000 2.444 181 K HA 0.207 4.527 4.320 -0.000 0.000 0.193 181 K C 1.047 177.630 176.600 -0.029 0.000 1.024 181 K CA 0.577 56.840 56.287 -0.040 0.000 1.077 181 K CB -0.295 32.181 32.500 -0.041 0.000 0.833 181 K HN 0.087 nan 8.250 nan 0.000 0.517 182 G N 1.453 110.238 108.800 -0.027 0.000 2.176 182 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 182 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 182 G C -0.135 174.759 174.900 -0.010 0.000 1.024 182 G CA -0.042 45.047 45.100 -0.017 0.000 0.755 182 G HN 0.118 nan 8.290 nan 0.000 0.507 183 V N 0.384 120.290 119.914 -0.013 0.000 2.513 183 V HA 0.665 4.785 4.120 -0.000 0.000 0.299 183 V C 0.674 176.768 176.094 -0.000 0.000 1.035 183 V CA -0.843 61.457 62.300 -0.001 0.000 0.889 183 V CB 1.641 33.461 31.823 -0.005 0.000 0.988 183 V HN 0.426 nan 8.190 nan 0.000 0.440 184 R N 2.698 123.204 120.500 0.010 0.000 2.668 184 R HA 0.859 5.199 4.340 -0.000 0.000 0.279 184 R C -1.541 174.766 176.300 0.012 0.000 0.976 184 R CA -0.777 55.326 56.100 0.005 0.000 0.978 184 R CB 2.243 32.538 30.300 -0.008 0.000 1.133 184 R HN 0.487 nan 8.270 nan 0.000 0.484 185 V N 2.488 122.409 119.914 0.010 0.000 2.569 185 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 185 V C -0.705 175.398 176.094 0.015 0.000 1.044 185 V CA -0.922 61.386 62.300 0.014 0.000 0.874 185 V CB 1.720 33.551 31.823 0.014 0.000 1.002 185 V HN 0.801 nan 8.190 nan 0.000 0.424 186 N N 2.057 120.765 118.700 0.014 0.000 2.525 186 N HA 0.848 5.588 4.740 -0.000 0.000 0.270 186 N C -0.853 174.669 175.510 0.019 0.000 1.321 186 N CA -0.470 52.591 53.050 0.018 0.000 0.797 186 N CB 2.849 41.345 38.487 0.015 0.000 1.529 186 N HN 0.786 nan 8.380 nan 0.000 0.491 187 A N 0.613 123.442 122.820 0.015 0.000 2.380 187 A HA 0.783 5.103 4.320 -0.000 0.000 0.315 187 A C -0.840 176.734 177.584 -0.018 0.000 1.101 187 A CA -0.569 51.471 52.037 0.006 0.000 0.771 187 A CB 0.930 19.930 19.000 0.000 0.000 1.287 187 A HN 0.581 nan 8.150 nan 0.000 0.436 188 I N 1.364 121.918 120.570 -0.026 0.000 2.389 188 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 188 I C 0.311 176.356 176.117 -0.119 0.000 0.999 188 I CA -0.264 61.003 61.300 -0.056 0.000 1.129 188 I CB 2.007 40.002 38.000 -0.008 0.000 1.288 188 I HN 0.525 nan 8.210 nan 0.000 0.444 189 S N 5.742 121.271 115.700 -0.286 0.000 2.415 189 S HA 0.658 5.128 4.470 -0.000 0.000 0.313 189 S C -0.073 174.382 174.600 -0.242 0.000 1.067 189 S CA -0.520 57.431 58.200 -0.414 0.000 1.099 189 S CB 0.241 62.768 63.200 -1.122 0.000 0.991 189 S HN 0.646 nan 8.310 nan 0.000 0.491 190 A N 4.075 126.869 122.820 -0.043 0.000 2.303 190 A HA 0.801 5.120 4.320 -0.000 0.000 0.317 190 A C 0.760 178.411 177.584 0.112 0.000 1.149 190 A CA -0.385 51.666 52.037 0.024 0.000 0.822 190 A CB 0.623 19.642 19.000 0.032 0.000 1.131 190 A HN 0.872 nan 8.150 nan 0.000 0.493 191 G N 0.589 109.430 108.800 0.069 0.000 2.588 191 G HA2 0.541 4.500 3.960 -0.000 0.000 0.281 191 G HA3 0.541 4.500 3.960 -0.000 0.000 0.281 191 G C -2.725 172.183 174.900 0.013 0.000 1.236 191 G CA -1.289 43.847 45.100 0.059 0.000 0.969 191 G HN 0.541 nan 8.290 nan 0.000 0.504 192 P HA 0.368 nan 4.420 nan 0.000 0.271 192 P C -0.572 176.751 177.300 0.038 0.000 1.216 192 P CA -0.274 62.824 63.100 -0.003 0.000 0.776 192 P CB 1.378 33.082 31.700 0.007 0.000 0.881 193 V N 3.367 123.365 119.914 0.140 0.000 3.102 193 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 193 V C 0.489 176.718 176.094 0.225 0.000 1.135 193 V CA -1.098 61.302 62.300 0.166 0.000 1.022 193 V CB 2.132 34.005 31.823 0.083 0.000 1.056 193 V HN 0.340 nan 8.190 nan 0.000 0.436 194 R N 2.122 122.742 120.500 0.199 0.000 2.808 194 R HA 0.195 4.535 4.340 -0.000 0.000 0.248 194 R C 0.030 176.334 176.300 0.006 0.000 1.539 194 R CA 0.136 56.271 56.100 0.059 0.000 1.071 194 R CB -1.133 29.197 30.300 0.049 0.000 1.172 194 R HN 0.765 nan 8.270 nan 0.000 0.579 209 D N 0.865 121.377 120.400 0.188 0.000 2.219 209 D HA -0.025 4.614 4.640 -0.000 0.000 0.205 209 D C 1.822 178.146 176.300 0.041 0.000 0.970 209 D CA 1.151 55.203 54.000 0.086 0.000 0.851 209 D CB 0.029 40.889 40.800 0.100 0.000 0.943 209 D HN 0.401 nan 8.370 nan 0.000 0.488 210 R N -0.042 120.492 120.500 0.056 0.000 2.075 210 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 210 R C 2.308 178.645 176.300 0.062 0.000 1.126 210 R CA 0.599 56.737 56.100 0.064 0.000 0.963 210 R CB -0.350 30.002 30.300 0.085 0.000 0.858 210 R HN 0.079 nan 8.270 nan 0.000 0.435 211 V N 1.247 121.141 119.914 -0.035 0.000 2.287 211 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 211 V C 2.496 178.573 176.094 -0.028 0.000 1.053 211 V CA 2.044 64.274 62.300 -0.117 0.000 1.027 211 V CB -0.765 30.811 31.823 -0.412 0.000 0.646 211 V HN 0.418 nan 8.190 nan 0.000 0.447 212 A N -1.025 121.736 122.820 -0.098 0.000 1.917 212 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 212 A C 2.161 179.747 177.584 0.004 0.000 1.182 212 A CA 2.181 54.183 52.037 -0.058 0.000 0.633 212 A CB -0.553 18.404 19.000 -0.072 0.000 0.819 212 A HN 0.647 nan 8.150 nan 0.000 0.448 213 Q N -1.514 118.300 119.800 0.024 0.000 2.170 213 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 213 Q C 1.734 177.760 176.000 0.043 0.000 0.976 213 Q CA 1.796 57.619 55.803 0.034 0.000 0.858 213 Q CB -0.132 28.630 28.738 0.039 0.000 0.907 213 Q HN 0.676 nan 8.270 nan 0.000 0.433 214 T N -0.060 114.545 114.554 0.085 0.000 3.023 214 T HA 0.224 4.573 4.350 -0.000 0.000 0.249 214 T C 0.416 175.148 174.700 0.053 0.000 1.050 214 T CA 0.255 62.395 62.100 0.067 0.000 1.088 214 T CB 0.256 69.186 68.868 0.102 0.000 0.946 214 T HN 0.237 nan 8.240 nan 0.000 0.480 215 A N 2.614 125.519 122.820 0.142 0.000 2.540 215 A HA 0.264 4.584 4.320 -0.000 0.000 0.239 215 A C -1.143 176.454 177.584 0.021 0.000 1.061 215 A CA -0.889 51.212 52.037 0.107 0.000 0.758 215 A CB 0.044 19.105 19.000 0.102 0.000 0.991 215 A HN 0.108 nan 8.150 nan 0.000 0.502 216 P HA -0.174 nan 4.420 nan 0.000 0.216 216 P C 1.039 178.333 177.300 -0.009 0.000 1.154 216 P CA 1.272 64.359 63.100 -0.021 0.000 0.865 216 P CB 0.002 31.683 31.700 -0.032 0.000 0.789 217 L N -1.906 119.316 121.223 -0.000 0.000 2.610 217 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 217 L C 0.438 177.306 176.870 -0.004 0.000 1.149 217 L CA 0.112 54.950 54.840 -0.003 0.000 0.872 217 L CB -0.492 41.566 42.059 -0.001 0.000 0.992 217 L HN -0.039 nan 8.230 nan 0.000 0.447 218 R N 1.208 121.708 120.500 -0.000 0.000 3.525 218 R HA -0.178 4.162 4.340 -0.000 0.000 0.276 218 R C -0.204 176.090 176.300 -0.011 0.000 1.116 218 R CA 0.815 56.914 56.100 -0.002 0.000 0.745 218 R CB -2.137 28.162 30.300 -0.002 0.000 1.185 218 R HN 0.679 nan 8.270 nan 0.000 0.454 219 R N -2.125 118.362 120.500 -0.021 0.000 2.728 219 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 219 R C -1.071 175.182 176.300 -0.079 0.000 1.030 219 R CA -1.037 55.037 56.100 -0.044 0.000 0.876 219 R CB 0.738 31.022 30.300 -0.027 0.000 1.259 219 R HN -0.060 nan 8.270 nan 0.000 0.468 220 N N 0.248 118.869 118.700 -0.131 0.000 2.483 220 N HA 0.322 5.062 4.740 -0.000 0.000 0.269 220 N C 0.090 175.547 175.510 -0.088 0.000 1.209 220 N CA -0.656 52.285 53.050 -0.182 0.000 0.969 220 N CB 0.769 39.053 38.487 -0.339 0.000 1.173 220 N HN 0.511 nan 8.380 nan 0.000 0.475 221 I N -2.150 118.377 120.570 -0.072 0.000 3.079 221 I HA 0.363 4.532 4.170 -0.000 0.000 0.295 221 I C 0.533 176.648 176.117 -0.004 0.000 1.094 221 I CA -0.606 60.679 61.300 -0.025 0.000 1.295 221 I CB 0.662 38.656 38.000 -0.010 0.000 1.443 221 I HN 0.445 nan 8.210 nan 0.000 0.607 222 T N 0.064 114.625 114.554 0.011 0.000 2.950 222 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 222 T C 0.574 175.294 174.700 0.034 0.000 1.035 222 T CA -0.268 61.848 62.100 0.027 0.000 1.028 222 T CB 1.653 70.537 68.868 0.026 0.000 1.109 222 T HN 0.886 nan 8.240 nan 0.000 0.514 223 Q N 0.326 120.153 119.800 0.046 0.000 2.230 223 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 223 Q C 1.815 177.846 176.000 0.051 0.000 0.963 223 Q CA 1.478 57.314 55.803 0.055 0.000 0.866 223 Q CB -0.257 28.525 28.738 0.074 0.000 0.931 223 Q HN 0.899 nan 8.270 nan 0.000 0.452 224 E N 1.267 121.494 120.200 0.044 0.000 2.110 224 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 224 E C 1.610 178.223 176.600 0.023 0.000 0.988 224 E CA 1.351 57.771 56.400 0.034 0.000 0.804 224 E CB 0.093 29.811 29.700 0.030 0.000 0.745 224 E HN 0.562 nan 8.360 nan 0.000 0.458 225 E N -0.179 120.033 120.200 0.020 0.000 2.110 225 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 225 E C 2.161 178.770 176.600 0.016 0.000 0.988 225 E CA 1.351 57.758 56.400 0.012 0.000 0.804 225 E CB 0.138 29.844 29.700 0.009 0.000 0.745 225 E HN 0.170 nan 8.360 nan 0.000 0.458 226 V N 0.755 120.682 119.914 0.023 0.000 2.307 226 V HA -0.172 3.947 4.120 -0.000 0.000 0.245 226 V C 2.382 178.492 176.094 0.027 0.000 1.045 226 V CA 1.900 64.216 62.300 0.026 0.000 1.024 226 V CB -1.075 30.767 31.823 0.032 0.000 0.651 226 V HN 0.406 nan 8.190 nan 0.000 0.449 227 G N 0.550 109.365 108.800 0.026 0.000 2.513 227 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 227 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 227 G C 1.455 176.363 174.900 0.014 0.000 1.160 227 G CA 1.234 46.343 45.100 0.015 0.000 0.767 227 G HN 0.508 nan 8.290 nan 0.000 0.571 228 N N 0.138 118.849 118.700 0.018 0.000 2.120 228 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 228 N C 2.082 177.624 175.510 0.053 0.000 1.024 228 N CA 1.060 54.125 53.050 0.024 0.000 0.852 228 N CB -0.386 38.106 38.487 0.009 0.000 1.003 228 N HN 0.307 nan 8.380 nan 0.000 0.424 229 L N 0.950 122.202 121.223 0.049 0.000 2.056 229 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 229 L C 2.050 178.990 176.870 0.118 0.000 1.078 229 L CA 1.716 56.611 54.840 0.092 0.000 0.749 229 L CB -1.117 40.977 42.059 0.058 0.000 0.901 229 L HN 0.109 nan 8.230 nan 0.000 0.433 230 G N -0.218 108.614 108.800 0.054 0.000 2.446 230 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 230 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 230 G C 1.591 176.476 174.900 -0.026 0.000 1.168 230 G CA 1.017 46.127 45.100 0.017 0.000 0.771 230 G HN 0.430 nan 8.290 nan 0.000 0.551 231 L N -0.147 121.067 121.223 -0.015 0.000 1.989 231 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 231 L C 2.485 179.331 176.870 -0.039 0.000 1.071 231 L CA 2.087 56.895 54.840 -0.054 0.000 0.749 231 L CB -0.752 41.299 42.059 -0.013 0.000 0.890 231 L HN 0.240 nan 8.230 nan 0.000 0.431 232 F N -0.132 119.771 119.950 -0.079 0.000 2.069 232 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 232 F C 2.081 177.838 175.800 -0.073 0.000 1.113 232 F CA 2.135 60.097 58.000 -0.063 0.000 1.214 232 F CB -0.597 38.381 39.000 -0.037 0.000 0.978 232 F HN 0.072 nan 8.300 nan 0.000 0.474 233 L N -0.120 120.997 121.223 -0.177 0.000 2.079 233 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 233 L C 2.475 179.161 176.870 -0.307 0.000 1.081 233 L CA 1.224 55.887 54.840 -0.296 0.000 0.752 233 L CB -0.733 41.289 42.059 -0.062 0.000 0.896 233 L HN 0.280 nan 8.230 nan 0.000 0.433 234 L N -0.814 120.225 121.223 -0.306 0.000 2.131 234 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 234 L C 1.770 178.362 176.870 -0.464 0.000 1.087 234 L CA 0.093 54.666 54.840 -0.445 0.000 0.767 234 L CB -0.436 41.198 42.059 -0.707 0.000 0.917 234 L HN 0.312 nan 8.230 nan 0.000 0.441 235 S N 0.083 115.556 115.700 -0.377 0.000 2.580 235 S HA 0.053 4.523 4.470 -0.000 0.000 0.266 235 S C -1.709 172.781 174.600 -0.183 0.000 1.354 235 S CA -0.914 57.148 58.200 -0.230 0.000 1.008 235 S CB 0.352 63.458 63.200 -0.158 0.000 0.898 235 S HN -0.059 nan 8.310 nan 0.000 0.555 236 P HA 0.128 nan 4.420 nan 0.000 0.237 236 P C 1.025 178.268 177.300 -0.095 0.000 1.178 236 P CA 0.424 63.484 63.100 -0.066 0.000 0.766 236 P CB -0.113 31.579 31.700 -0.013 0.000 0.876 237 L N -1.126 120.021 121.223 -0.125 0.000 2.265 237 L HA -0.090 4.249 4.340 -0.000 0.000 0.215 237 L C 1.737 178.469 176.870 -0.230 0.000 1.117 237 L CA 1.167 55.958 54.840 -0.083 0.000 0.782 237 L CB -0.726 41.383 42.059 0.085 0.000 0.914 237 L HN -0.015 nan 8.230 nan 0.000 0.441 238 A N -0.830 121.710 122.820 -0.466 0.000 2.610 238 A HA 0.167 4.487 4.320 -0.000 0.000 0.286 238 A C 1.889 179.346 177.584 -0.213 0.000 1.306 238 A CA 0.317 52.066 52.037 -0.480 0.000 0.942 238 A CB -0.215 18.294 19.000 -0.819 0.000 1.112 238 A HN 0.351 nan 8.150 nan 0.000 0.527 239 S N -1.105 114.520 115.700 -0.124 0.000 2.442 239 S HA -0.066 4.403 4.470 -0.000 0.000 0.236 239 S C 1.633 176.208 174.600 -0.040 0.000 1.007 239 S CA 1.343 59.503 58.200 -0.067 0.000 0.965 239 S CB -0.415 62.762 63.200 -0.038 0.000 0.773 239 S HN 0.676 nan 8.310 nan 0.000 0.504 240 G N 0.548 109.330 108.800 -0.030 0.000 2.985 240 G HA2 0.372 4.331 3.960 -0.000 0.000 0.209 240 G HA3 0.372 4.331 3.960 -0.000 0.000 0.209 240 G C 0.327 175.225 174.900 -0.003 0.000 1.165 240 G CA -0.349 44.746 45.100 -0.008 0.000 0.776 240 G HN 0.545 nan 8.290 nan 0.000 0.541 241 I N 1.200 121.759 120.570 -0.019 0.000 2.312 241 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 241 I C -0.299 175.813 176.117 -0.008 0.000 1.008 241 I CA -0.190 61.108 61.300 -0.002 0.000 1.226 241 I CB 1.936 39.938 38.000 0.003 0.000 1.371 241 I HN -0.140 nan 8.210 nan 0.000 0.468 242 T N 3.415 117.975 114.554 0.009 0.000 2.932 242 T HA 0.532 4.881 4.350 -0.000 0.000 0.318 242 T C 0.390 175.103 174.700 0.021 0.000 1.265 242 T CA 0.324 62.431 62.100 0.011 0.000 1.036 242 T CB 1.526 70.399 68.868 0.008 0.000 1.209 242 T HN 0.937 nan 8.240 nan 0.000 0.484 243 G N 2.373 111.187 108.800 0.025 0.000 2.155 243 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 243 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 243 G C -0.107 174.814 174.900 0.036 0.000 0.983 243 G CA 0.771 45.889 45.100 0.030 0.000 0.676 243 G HN 0.842 nan 8.290 nan 0.000 0.528 244 E N -0.394 119.829 120.200 0.038 0.000 2.242 244 E HA 0.634 4.984 4.350 -0.000 0.000 0.275 244 E C -0.071 176.557 176.600 0.047 0.000 1.002 244 E CA -0.644 55.786 56.400 0.050 0.000 0.841 244 E CB 1.664 31.399 29.700 0.059 0.000 1.109 244 E HN 0.296 nan 8.360 nan 0.000 0.394 245 V N 4.585 124.534 119.914 0.058 0.000 2.357 245 V HA 0.374 4.494 4.120 -0.000 0.000 0.284 245 V C -0.649 175.480 176.094 0.057 0.000 1.018 245 V CA -0.808 61.508 62.300 0.027 0.000 0.841 245 V CB 1.429 33.264 31.823 0.021 0.000 0.991 245 V HN 0.516 nan 8.190 nan 0.000 0.437 246 V N 5.389 125.310 119.914 0.011 0.000 2.459 246 V HA 0.450 4.569 4.120 -0.000 0.000 0.295 246 V C -0.818 175.263 176.094 -0.023 0.000 1.029 246 V CA -0.857 61.484 62.300 0.069 0.000 0.874 246 V CB 1.675 33.546 31.823 0.079 0.000 0.985 246 V HN 0.717 nan 8.190 nan 0.000 0.438 247 Y N 2.822 123.070 120.300 -0.086 0.000 2.327 247 Y HA 0.502 5.051 4.550 -0.001 0.000 0.336 247 Y C 0.251 176.098 175.900 -0.089 0.000 1.035 247 Y CA -0.260 57.736 58.100 -0.174 0.000 1.165 247 Y CB 1.867 40.028 38.460 -0.498 0.000 1.181 247 Y HN 0.400 nan 8.280 nan 0.000 0.494 248 V N 5.628 125.559 119.914 0.030 0.000 2.276 248 V HA 0.339 4.459 4.120 -0.000 0.000 0.268 248 V C -0.840 175.279 176.094 0.042 0.000 1.032 248 V CA -0.282 62.041 62.300 0.037 0.000 0.810 248 V CB 0.462 32.295 31.823 0.016 0.000 1.060 248 V HN 0.934 nan 8.190 nan 0.000 0.446 249 D N 4.629 125.073 120.400 0.073 0.000 2.672 249 D HA 0.256 4.895 4.640 -0.000 0.000 0.287 249 D C 0.649 176.995 176.300 0.078 0.000 1.559 249 D CA 0.326 54.369 54.000 0.071 0.000 0.796 249 D CB 0.395 41.261 40.800 0.110 0.000 1.181 249 D HN 1.181 nan 8.370 nan 0.000 0.458 250 A N -0.035 122.821 122.820 0.059 0.000 2.847 250 A HA 0.062 4.382 4.320 -0.000 0.000 0.263 250 A C 1.843 179.465 177.584 0.063 0.000 1.391 250 A CA 1.577 53.641 52.037 0.045 0.000 0.866 250 A CB -2.119 16.893 19.000 0.020 0.000 1.057 250 A HN 1.660 nan 8.150 nan 0.000 0.673 251 G N -3.368 105.493 108.800 0.102 0.000 2.176 251 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.253 251 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.253 251 G C 0.817 175.743 174.900 0.044 0.000 0.979 251 G CA 1.436 46.581 45.100 0.074 0.000 0.641 251 G HN 1.894 nan 8.290 nan 0.000 0.530 252 Y N 2.028 122.305 120.300 -0.037 0.000 2.096 252 Y HA -0.331 4.219 4.550 -0.001 0.000 0.278 252 Y C 2.817 178.580 175.900 -0.229 0.000 1.192 252 Y CA 2.954 60.978 58.100 -0.126 0.000 1.143 252 Y CB -0.215 38.153 38.460 -0.153 0.000 0.963 252 Y HN 0.700 nan 8.280 nan 0.000 0.505 253 H N 0.396 119.264 119.070 -0.338 0.000 2.545 253 H HA -0.098 4.457 4.556 -0.001 0.000 0.282 253 H C 1.909 177.037 175.328 -0.333 0.000 1.020 253 H CA 1.443 57.165 56.048 -0.544 0.000 1.243 253 H CB -1.282 28.163 29.762 -0.528 0.000 1.377 253 H HN 0.677 nan 8.280 nan 0.000 0.581 254 I N -2.050 118.016 120.570 -0.841 0.000 3.291 254 I HA 0.071 4.241 4.170 -0.000 0.000 0.279 254 I C 0.201 176.104 176.117 -0.357 0.000 1.294 254 I CA -0.038 60.895 61.300 -0.612 0.000 1.428 254 I CB -0.143 37.566 38.000 -0.484 0.000 1.070 254 I HN -0.099 nan 8.210 nan 0.000 0.478 255 M N 1.996 121.379 119.600 -0.362 0.000 2.211 255 M HA 0.267 4.746 4.480 -0.000 0.000 0.356 255 M C 1.190 177.363 176.300 -0.212 0.000 1.216 255 M CA -0.137 54.993 55.300 -0.283 0.000 1.134 255 M CB 0.798 33.189 32.600 -0.348 0.000 1.564 255 M HN 0.181 nan 8.290 nan 0.000 0.463 256 G N 3.382 112.095 108.800 -0.145 0.000 3.126 256 G HA2 0.369 4.329 3.960 -0.000 0.000 0.224 256 G HA3 0.369 4.329 3.960 -0.000 0.000 0.224 256 G C 0.283 175.139 174.900 -0.073 0.000 1.142 256 G CA -0.080 44.964 45.100 -0.094 0.000 0.759 256 G HN 0.681 nan 8.290 nan 0.000 0.550 257 M N -2.331 117.216 119.600 -0.088 0.000 2.732 257 M HA 0.555 5.034 4.480 -0.000 0.000 0.272 257 M C -1.800 174.457 176.300 -0.071 0.000 1.203 257 M CA -0.866 54.398 55.300 -0.060 0.000 0.841 257 M CB 1.835 34.412 32.600 -0.039 0.000 1.685 257 M HN -0.147 nan 8.290 nan 0.000 0.492 258 E N 1.435 121.616 120.200 -0.032 0.000 2.343 258 E HA 0.577 4.927 4.350 -0.000 0.000 0.269 258 E C -1.316 175.279 176.600 -0.007 0.000 1.047 258 E CA -0.543 55.851 56.400 -0.011 0.000 0.874 258 E CB 1.139 30.861 29.700 0.035 0.000 1.033 258 E HN 0.622 nan 8.360 nan 0.000 0.409 259 L N 0.000 121.222 121.223 -0.001 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.840 54.840 0.000 0.000 0.813 259 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502