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 1tkk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL 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 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.327 55.300 0.046 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 K N 1.140 121.633 120.400 0.156 0.000 2.123 2 K HA 0.827 5.147 4.320 0.000 0.000 0.259 2 K C -1.393 175.333 176.600 0.209 0.000 0.960 2 K CA -0.584 55.795 56.287 0.153 0.000 0.872 2 K CB 1.532 34.083 32.500 0.085 0.000 1.079 2 K HN 0.552 nan 8.250 nan 0.000 0.440 3 I N 6.075 126.719 120.570 0.124 0.000 2.325 3 I HA 0.106 4.277 4.170 0.000 0.000 0.291 3 I C 1.066 177.142 176.117 -0.070 0.000 1.019 3 I CA 0.009 61.285 61.300 -0.040 0.000 1.302 3 I CB 0.875 38.841 38.000 -0.058 0.000 1.401 3 I HN 0.666 nan 8.210 nan 0.000 0.485 4 I N 3.246 123.745 120.570 -0.118 0.000 4.288 4 I HA 0.427 4.597 4.170 0.000 0.000 0.331 4 I C 0.448 176.509 176.117 -0.094 0.000 1.322 4 I CA -0.127 61.129 61.300 -0.074 0.000 1.149 4 I CB 0.488 38.465 38.000 -0.038 0.000 1.112 4 I HN 0.531 nan 8.210 nan 0.000 0.403 5 R N 1.323 121.733 120.500 -0.150 0.000 2.563 5 R HA 0.602 4.943 4.340 0.000 0.000 0.262 5 R C -2.171 174.020 176.300 -0.181 0.000 1.128 5 R CA -0.440 55.581 56.100 -0.132 0.000 0.969 5 R CB 1.793 32.026 30.300 -0.110 0.000 1.251 5 R HN 0.264 nan 8.270 nan 0.000 0.442 6 I N 3.539 124.021 120.570 -0.146 0.000 2.410 6 I HA 0.349 4.520 4.170 0.000 0.000 0.286 6 I C -0.475 175.567 176.117 -0.125 0.000 1.009 6 I CA -0.493 60.699 61.300 -0.180 0.000 1.111 6 I CB 1.996 39.871 38.000 -0.208 0.000 1.262 6 I HN 0.538 nan 8.210 nan 0.000 0.443 7 E N 4.189 124.312 120.200 -0.129 0.000 2.207 7 E HA 0.653 5.003 4.350 0.000 0.000 0.270 7 E C -0.720 175.849 176.600 -0.051 0.000 0.927 7 E CA -0.824 55.547 56.400 -0.048 0.000 0.799 7 E CB 2.323 31.974 29.700 -0.081 0.000 1.172 7 E HN 0.587 nan 8.360 nan 0.000 0.404 8 T N -1.312 113.276 114.554 0.058 0.000 2.900 8 T HA 0.713 5.064 4.350 0.000 0.000 0.295 8 T C -0.430 174.309 174.700 0.065 0.000 1.044 8 T CA -0.896 61.241 62.100 0.062 0.000 0.995 8 T CB 1.516 70.465 68.868 0.136 0.000 1.072 8 T HN 0.462 nan 8.240 nan 0.000 0.473 9 S N 1.266 117.002 115.700 0.060 0.000 2.671 9 S HA 0.815 5.285 4.470 0.000 0.000 0.277 9 S C -1.094 173.548 174.600 0.069 0.000 1.165 9 S CA -1.420 56.815 58.200 0.059 0.000 0.822 9 S CB 1.652 64.888 63.200 0.059 0.000 1.150 9 S HN 0.929 nan 8.310 nan 0.000 0.479 10 R N 0.187 120.721 120.500 0.056 0.000 2.778 10 R HA 0.817 5.157 4.340 0.000 0.000 0.277 10 R C -0.637 175.693 176.300 0.051 0.000 0.977 10 R CA -0.892 55.242 56.100 0.056 0.000 0.950 10 R CB 1.570 31.894 30.300 0.041 0.000 1.165 10 R HN 0.835 nan 8.270 nan 0.000 0.474 11 I N -2.479 118.123 120.570 0.054 0.000 2.969 11 I HA 0.860 5.030 4.170 0.000 0.000 0.307 11 I C -1.251 174.886 176.117 0.032 0.000 1.149 11 I CA -1.164 60.155 61.300 0.032 0.000 1.008 11 I CB 2.691 40.706 38.000 0.024 0.000 1.232 11 I HN 0.648 nan 8.210 nan 0.000 0.435 12 A N 4.290 127.121 122.820 0.019 0.000 2.569 12 A HA 0.661 4.981 4.320 0.000 0.000 0.282 12 A C -1.121 176.473 177.584 0.017 0.000 1.165 12 A CA -0.468 51.583 52.037 0.024 0.000 0.747 12 A CB 1.017 20.033 19.000 0.026 0.000 1.215 12 A HN 0.501 nan 8.150 nan 0.000 0.431 13 V N 3.895 123.820 119.914 0.019 0.000 2.370 13 V HA 0.338 4.458 4.120 0.000 0.000 0.279 13 V C -2.199 173.912 176.094 0.028 0.000 1.029 13 V CA -1.747 60.562 62.300 0.015 0.000 0.870 13 V CB 1.227 33.057 31.823 0.011 0.000 0.984 13 V HN 0.716 nan 8.190 nan 0.000 0.451 14 P HA 0.080 nan 4.420 nan 0.000 0.266 14 P C -0.697 176.633 177.300 0.050 0.000 1.193 14 P CA -0.105 63.024 63.100 0.047 0.000 0.770 14 P CB 0.427 32.151 31.700 0.040 0.000 0.836 15 L N 2.696 123.963 121.223 0.073 0.000 2.275 15 L HA 0.190 4.531 4.340 0.000 0.000 0.288 15 L C 1.668 178.591 176.870 0.089 0.000 1.046 15 L CA 0.534 55.421 54.840 0.077 0.000 0.805 15 L CB 0.308 42.424 42.059 0.095 0.000 1.193 15 L HN 0.403 nan 8.230 nan 0.000 0.426 16 T N 1.512 116.112 114.554 0.077 0.000 2.649 16 T HA -0.212 4.138 4.350 0.000 0.000 0.268 16 T C 0.627 175.383 174.700 0.094 0.000 1.036 16 T CA 1.835 63.981 62.100 0.077 0.000 1.157 16 T CB -0.199 68.716 68.868 0.077 0.000 0.861 16 T HN 0.641 nan 8.240 nan 0.000 0.445 17 K N 0.678 121.149 120.400 0.119 0.000 2.509 17 K HA 0.472 4.793 4.320 0.000 0.000 0.266 17 K C -3.599 173.100 176.600 0.165 0.000 0.987 17 K CA -2.200 54.169 56.287 0.137 0.000 0.868 17 K CB 1.598 34.170 32.500 0.120 0.000 1.421 17 K HN -0.205 nan 8.250 nan 0.000 0.444 18 P HA 0.098 nan 4.420 nan 0.000 0.271 18 P C -1.114 176.261 177.300 0.125 0.000 1.220 18 P CA -0.154 63.037 63.100 0.152 0.000 0.768 18 P CB 0.067 31.869 31.700 0.170 0.000 0.848 19 F N 4.476 124.397 119.950 -0.048 0.000 2.438 19 F HA 0.271 4.799 4.527 0.000 0.000 0.356 19 F C 0.264 176.006 175.800 -0.097 0.000 1.099 19 F CA 0.139 58.103 58.000 -0.061 0.000 1.185 19 F CB 0.551 39.505 39.000 -0.077 0.000 1.115 19 F HN 0.084 nan 8.300 nan 0.000 0.526 20 K N 5.212 125.264 120.400 -0.580 0.000 2.426 20 K HA 0.398 4.718 4.320 0.000 0.000 0.254 20 K C -0.519 175.735 176.600 -0.578 0.000 0.936 20 K CA -0.701 55.328 56.287 -0.431 0.000 0.801 20 K CB 2.039 34.406 32.500 -0.222 0.000 1.139 20 K HN 0.761 nan 8.250 nan 0.000 0.424 21 T N -2.338 111.975 114.554 -0.400 0.000 2.831 21 T HA 0.472 4.822 4.350 0.000 0.000 0.287 21 T C 1.139 175.744 174.700 -0.159 0.000 1.070 21 T CA -0.337 61.591 62.100 -0.286 0.000 1.010 21 T CB 1.601 70.332 68.868 -0.230 0.000 1.264 21 T HN 0.381 nan 8.240 nan 0.000 0.532 22 A N -0.011 122.729 122.820 -0.134 0.000 2.024 22 A HA 0.121 4.441 4.320 0.000 0.000 0.220 22 A C 2.154 179.704 177.584 -0.056 0.000 1.164 22 A CA 1.338 53.319 52.037 -0.093 0.000 0.643 22 A CB -1.093 17.837 19.000 -0.117 0.000 0.806 22 A HN 0.755 nan 8.150 nan 0.000 0.451 23 L N -1.582 119.611 121.223 -0.051 0.000 2.249 23 L HA 0.134 4.475 4.340 0.000 0.000 0.207 23 L C 1.238 178.102 176.870 -0.010 0.000 1.090 23 L CA 0.640 55.470 54.840 -0.016 0.000 0.802 23 L CB -0.042 42.017 42.059 0.000 0.000 0.947 23 L HN 0.609 nan 8.230 nan 0.000 0.453 24 R N -1.980 118.504 120.500 -0.027 0.000 2.712 24 R HA 0.467 4.807 4.340 0.000 0.000 0.272 24 R C -1.481 174.777 176.300 -0.071 0.000 1.032 24 R CA -0.723 55.362 56.100 -0.025 0.000 0.874 24 R CB 1.263 31.571 30.300 0.013 0.000 1.256 24 R HN -0.342 nan 8.270 nan 0.000 0.468 25 T N 1.073 115.559 114.554 -0.113 0.000 2.863 25 T HA 0.535 4.885 4.350 0.000 0.000 0.285 25 T C -1.094 173.406 174.700 -0.334 0.000 1.009 25 T CA -0.631 61.323 62.100 -0.244 0.000 0.989 25 T CB 1.828 70.504 68.868 -0.320 0.000 1.004 25 T HN 0.347 nan 8.240 nan 0.000 0.455 26 V N 3.688 123.415 119.914 -0.311 0.000 2.443 26 V HA 0.329 4.449 4.120 0.000 0.000 0.293 26 V C -0.590 175.354 176.094 -0.250 0.000 1.021 26 V CA -0.658 61.517 62.300 -0.208 0.000 0.848 26 V CB 1.148 32.980 31.823 0.014 0.000 0.998 26 V HN 0.985 nan 8.190 nan 0.000 0.424 27 Y N 2.093 122.436 120.300 0.071 0.000 2.479 27 Y HA 0.194 4.744 4.550 0.000 0.000 0.283 27 Y C 1.474 177.401 175.900 0.045 0.000 1.109 27 Y CA 0.609 58.743 58.100 0.057 0.000 1.239 27 Y CB 0.881 39.367 38.460 0.043 0.000 1.108 27 Y HN 0.644 nan 8.280 nan 0.000 0.548 28 T N -0.878 113.776 114.554 0.167 0.000 2.971 28 T HA 0.735 5.085 4.350 0.000 0.000 0.304 28 T C -0.994 173.739 174.700 0.055 0.000 1.038 28 T CA -0.934 61.226 62.100 0.100 0.000 1.007 28 T CB 1.625 70.552 68.868 0.097 0.000 1.055 28 T HN 0.143 nan 8.240 nan 0.000 0.451 29 A N 3.795 126.634 122.820 0.033 0.000 2.415 29 A HA 0.564 4.884 4.320 0.000 0.000 0.309 29 A C 0.314 177.914 177.584 0.026 0.000 1.356 29 A CA -0.541 51.504 52.037 0.013 0.000 0.998 29 A CB -0.169 18.827 19.000 -0.006 0.000 1.145 29 A HN 0.877 nan 8.150 nan 0.000 0.545 30 E N 1.116 121.333 120.200 0.028 0.000 2.248 30 E HA 0.632 4.982 4.350 0.000 0.000 0.272 30 E C -0.749 175.875 176.600 0.039 0.000 1.008 30 E CA -0.472 55.950 56.400 0.036 0.000 0.856 30 E CB 1.676 31.398 29.700 0.037 0.000 1.120 30 E HN 0.478 nan 8.360 nan 0.000 0.397 31 S N 0.731 116.463 115.700 0.054 0.000 2.543 31 S HA 0.233 4.704 4.470 0.000 0.000 0.273 31 S C -0.977 173.669 174.600 0.076 0.000 1.152 31 S CA -0.699 57.540 58.200 0.066 0.000 0.910 31 S CB 1.558 64.815 63.200 0.094 0.000 1.105 31 S HN 0.243 nan 8.310 nan 0.000 0.465 32 V N 4.152 124.105 119.914 0.065 0.000 2.583 32 V HA 0.425 4.545 4.120 0.000 0.000 0.287 32 V C -0.468 175.680 176.094 0.091 0.000 1.051 32 V CA -0.148 62.193 62.300 0.068 0.000 1.010 32 V CB 0.808 32.658 31.823 0.045 0.000 0.988 32 V HN 0.673 nan 8.190 nan 0.000 0.478 33 I N 5.062 125.702 120.570 0.117 0.000 2.378 33 I HA 0.406 4.576 4.170 0.000 0.000 0.291 33 I C -0.219 175.941 176.117 0.072 0.000 0.992 33 I CA -0.225 61.171 61.300 0.160 0.000 1.154 33 I CB 1.885 40.074 38.000 0.315 0.000 1.315 33 I HN 0.261 nan 8.210 nan 0.000 0.448 34 V N 6.837 126.766 119.914 0.026 0.000 2.394 34 V HA 0.524 4.644 4.120 0.000 0.000 0.282 34 V C 0.073 176.059 176.094 -0.180 0.000 1.031 34 V CA -0.718 61.538 62.300 -0.073 0.000 0.881 34 V CB 1.317 33.096 31.823 -0.073 0.000 0.982 34 V HN 0.611 nan 8.190 nan 0.000 0.451 35 R N 4.875 125.188 120.500 -0.313 0.000 2.494 35 R HA 0.688 5.028 4.340 0.000 0.000 0.305 35 R C -1.078 175.000 176.300 -0.371 0.000 0.959 35 R CA -0.523 55.259 56.100 -0.531 0.000 0.864 35 R CB 2.096 31.947 30.300 -0.748 0.000 1.159 35 R HN 0.601 nan 8.270 nan 0.000 0.446 36 I N 2.048 122.401 120.570 -0.363 0.000 2.354 36 I HA 0.274 4.444 4.170 0.000 0.000 0.292 36 I C -0.171 175.634 176.117 -0.520 0.000 0.989 36 I CA -0.551 60.494 61.300 -0.425 0.000 1.188 36 I CB 2.210 39.940 38.000 -0.449 0.000 1.342 36 I HN 0.489 nan 8.210 nan 0.000 0.457 37 T N 5.446 119.719 114.554 -0.470 0.000 2.771 37 T HA 0.495 4.846 4.350 0.000 0.000 0.281 37 T C -0.654 173.821 174.700 -0.376 0.000 0.982 37 T CA -0.322 61.591 62.100 -0.312 0.000 0.978 37 T CB 0.559 69.324 68.868 -0.171 0.000 0.930 37 T HN 0.180 nan 8.240 nan 0.000 0.447 38 Y N 1.369 121.653 120.300 -0.025 0.000 2.488 38 Y HA 0.249 4.799 4.550 0.000 0.000 0.325 38 Y C 1.725 177.622 175.900 -0.004 0.000 1.204 38 Y CA -1.104 56.991 58.100 -0.010 0.000 1.229 38 Y CB 0.835 39.296 38.460 0.002 0.000 1.274 38 Y HN 0.650 nan 8.280 nan 0.000 0.493 39 D N -1.431 119.065 120.400 0.161 0.000 2.350 39 D HA -0.160 4.480 4.640 0.000 0.000 0.216 39 D C 1.429 177.775 176.300 0.077 0.000 0.968 39 D CA 1.308 55.360 54.000 0.086 0.000 0.894 39 D CB -0.541 40.299 40.800 0.067 0.000 0.909 39 D HN 0.424 nan 8.370 nan 0.000 0.520 40 S N -1.483 114.276 115.700 0.098 0.000 2.562 40 S HA 0.293 4.763 4.470 0.000 0.000 0.221 40 S C 1.925 176.566 174.600 0.068 0.000 0.975 40 S CA 0.402 58.642 58.200 0.067 0.000 0.918 40 S CB -0.286 62.943 63.200 0.048 0.000 0.772 40 S HN 0.590 nan 8.310 nan 0.000 0.531 41 G N 0.791 109.642 108.800 0.086 0.000 2.195 41 G HA2 -0.124 3.836 3.960 0.000 0.000 0.246 41 G HA3 -0.124 3.836 3.960 0.000 0.000 0.246 41 G C 0.305 175.267 174.900 0.103 0.000 0.984 41 G CA -0.067 45.078 45.100 0.074 0.000 0.633 41 G HN 1.283 nan 8.290 nan 0.000 0.525 42 A N -0.309 122.598 122.820 0.145 0.000 2.445 42 A HA 0.638 4.959 4.320 0.000 0.000 0.242 42 A C 0.349 178.087 177.584 0.257 0.000 1.075 42 A CA 0.763 52.907 52.037 0.177 0.000 0.777 42 A CB 0.892 19.965 19.000 0.122 0.000 1.013 42 A HN 1.248 nan 8.150 nan 0.000 0.493 43 V N 1.738 121.782 119.914 0.217 0.000 2.531 43 V HA 0.628 4.748 4.120 0.000 0.000 0.301 43 V C 0.752 176.960 176.094 0.189 0.000 1.034 43 V CA -0.092 62.277 62.300 0.116 0.000 0.865 43 V CB 1.551 33.356 31.823 -0.029 0.000 0.995 43 V HN 1.215 nan 8.190 nan 0.000 0.424 44 G N 2.624 111.525 108.800 0.169 0.000 2.410 44 G HA2 0.619 4.579 3.960 0.000 0.000 0.330 44 G HA3 0.619 4.579 3.960 0.000 0.000 0.330 44 G C -1.714 173.159 174.900 -0.045 0.000 1.142 44 G CA -0.413 44.818 45.100 0.219 0.000 0.902 44 G HN 0.564 nan 8.290 nan 0.000 0.491 45 W N -0.425 120.886 121.300 0.018 0.000 2.761 45 W HA 0.701 5.361 4.660 0.000 0.000 0.340 45 W C 0.297 176.776 176.519 -0.066 0.000 1.072 45 W CA -0.406 56.916 57.345 -0.039 0.000 1.215 45 W CB 2.798 32.200 29.460 -0.097 0.000 1.420 45 W HN 0.836 nan 8.180 nan 0.000 0.519 46 G N 0.810 109.696 108.800 0.143 0.000 2.704 46 G HA2 0.591 4.551 3.960 0.000 0.000 0.293 46 G HA3 0.591 4.551 3.960 0.000 0.000 0.293 46 G C -2.130 172.796 174.900 0.043 0.000 1.421 46 G CA -0.726 44.406 45.100 0.053 0.000 0.870 46 G HN 0.378 nan 8.290 nan 0.000 0.492 47 E N -0.471 119.734 120.200 0.008 0.000 2.308 47 E HA 0.646 4.996 4.350 0.000 0.000 0.275 47 E C -1.129 175.474 176.600 0.006 0.000 0.890 47 E CA -0.996 55.416 56.400 0.019 0.000 0.754 47 E CB 2.116 31.812 29.700 -0.006 0.000 1.207 47 E HN 0.917 nan 8.360 nan 0.000 0.426 48 A N 5.196 128.027 122.820 0.018 0.000 2.402 48 A HA 0.614 4.934 4.320 0.000 0.000 0.291 48 A C -2.819 174.776 177.584 0.018 0.000 1.051 48 A CA -1.355 50.686 52.037 0.008 0.000 0.716 48 A CB 1.580 20.583 19.000 0.004 0.000 1.223 48 A HN 0.425 nan 8.150 nan 0.000 0.425 49 P HA 0.545 nan 4.420 nan 0.000 0.283 49 P C -3.011 174.297 177.300 0.013 0.000 1.271 49 P CA -1.988 61.120 63.100 0.014 0.000 0.841 49 P CB 1.085 32.784 31.700 -0.002 0.000 1.122 50 P HA 0.197 nan 4.420 nan 0.000 0.285 50 P C -0.579 176.733 177.300 0.020 0.000 1.259 50 P CA -0.075 63.038 63.100 0.023 0.000 0.794 50 P CB 0.260 31.976 31.700 0.027 0.000 0.940 51 T N -0.022 114.548 114.554 0.027 0.000 3.418 51 T HA 0.282 4.632 4.350 0.000 0.000 0.315 51 T C 1.142 175.868 174.700 0.044 0.000 1.447 51 T CA -0.535 61.584 62.100 0.031 0.000 1.641 51 T CB -0.601 68.283 68.868 0.027 0.000 0.904 51 T HN 0.094 nan 8.240 nan 0.000 0.640 52 L N 1.380 122.626 121.223 0.038 0.000 2.081 52 L HA -0.109 4.231 4.340 0.000 0.000 0.212 52 L C 2.593 179.488 176.870 0.042 0.000 1.080 52 L CA 1.540 56.403 54.840 0.038 0.000 0.754 52 L CB -0.273 41.806 42.059 0.033 0.000 0.893 52 L HN 0.651 nan 8.230 nan 0.000 0.433 53 V N -4.458 115.482 119.914 0.043 0.000 3.647 53 V HA 0.120 4.240 4.120 0.000 0.000 0.279 53 V C 1.578 177.707 176.094 0.060 0.000 1.314 53 V CA 0.392 62.719 62.300 0.045 0.000 1.125 53 V CB -0.113 31.733 31.823 0.037 0.000 0.907 53 V HN 0.298 nan 8.190 nan 0.000 0.434 54 I N 1.239 121.857 120.570 0.080 0.000 3.393 54 I HA 0.061 4.231 4.170 0.000 0.000 0.250 54 I C 2.459 178.713 176.117 0.228 0.000 1.122 54 I CA 1.269 62.651 61.300 0.136 0.000 1.484 54 I CB -0.440 37.621 38.000 0.101 0.000 1.468 54 I HN 0.340 nan 8.210 nan 0.000 0.461 55 T N -1.821 112.848 114.554 0.192 0.000 3.037 55 T HA 0.282 4.632 4.350 0.000 0.000 0.251 55 T C 1.652 176.419 174.700 0.111 0.000 1.079 55 T CA 0.670 62.911 62.100 0.236 0.000 1.067 55 T CB 0.592 69.578 68.868 0.196 0.000 0.948 55 T HN 0.587 nan 8.240 nan 0.000 0.496 56 G N 1.578 110.421 108.800 0.072 0.000 2.184 56 G HA2 -0.217 3.744 3.960 0.000 0.000 0.264 56 G HA3 -0.217 3.744 3.960 0.000 0.000 0.264 56 G C -0.271 174.653 174.900 0.041 0.000 0.975 56 G CA 0.152 45.278 45.100 0.043 0.000 0.642 56 G HN 0.605 nan 8.290 nan 0.000 0.536 57 D N 1.133 121.563 120.400 0.050 0.000 2.350 57 D HA 0.503 5.144 4.640 0.000 0.000 0.249 57 D C 0.833 177.154 176.300 0.035 0.000 1.119 57 D CA 1.016 55.041 54.000 0.041 0.000 0.886 57 D CB 1.567 42.392 40.800 0.042 0.000 1.195 57 D HN 0.574 nan 8.370 nan 0.000 0.437 58 S N 1.270 116.989 115.700 0.032 0.000 2.715 58 S HA 0.366 4.836 4.470 0.000 0.000 0.307 58 S C 1.197 175.815 174.600 0.030 0.000 1.119 58 S CA -0.804 57.414 58.200 0.030 0.000 0.937 58 S CB 1.739 64.957 63.200 0.030 0.000 1.150 58 S HN 0.362 nan 8.310 nan 0.000 0.521 59 M N 0.822 120.440 119.600 0.030 0.000 2.132 59 M HA -0.081 4.400 4.480 0.000 0.000 0.263 59 M C 1.031 177.350 176.300 0.031 0.000 1.065 59 M CA 1.521 56.840 55.300 0.031 0.000 1.122 59 M CB -0.796 31.823 32.600 0.032 0.000 1.365 59 M HN 0.684 nan 8.290 nan 0.000 0.411 60 D N 0.443 120.861 120.400 0.030 0.000 2.144 60 D HA -0.123 4.517 4.640 0.000 0.000 0.199 60 D C 2.176 178.498 176.300 0.036 0.000 0.984 60 D CA 1.914 55.933 54.000 0.031 0.000 0.834 60 D CB -0.294 40.525 40.800 0.031 0.000 0.955 60 D HN 0.389 nan 8.370 nan 0.000 0.465 61 S N -0.087 115.635 115.700 0.036 0.000 2.414 61 S HA -0.046 4.424 4.470 0.000 0.000 0.227 61 S C 2.189 176.808 174.600 0.033 0.000 1.022 61 S CA 0.238 58.461 58.200 0.039 0.000 0.958 61 S CB -0.390 62.831 63.200 0.035 0.000 0.797 61 S HN 0.181 nan 8.310 nan 0.000 0.493 62 I N 1.952 122.538 120.570 0.027 0.000 2.163 62 I HA -0.123 4.047 4.170 0.000 0.000 0.240 62 I C 2.956 179.081 176.117 0.014 0.000 1.081 62 I CA 1.640 62.950 61.300 0.017 0.000 1.353 62 I CB -0.400 37.610 38.000 0.017 0.000 1.054 62 I HN 0.335 nan 8.210 nan 0.000 0.407 63 E N 0.180 120.400 120.200 0.034 0.000 2.058 63 E HA -0.253 4.097 4.350 0.000 0.000 0.194 63 E C 2.286 178.927 176.600 0.068 0.000 0.997 63 E CA 1.708 58.158 56.400 0.082 0.000 0.801 63 E CB -0.210 29.540 29.700 0.084 0.000 0.746 63 E HN 0.361 nan 8.360 nan 0.000 0.450 64 S N 0.496 116.196 115.700 0.001 0.000 2.359 64 S HA -0.260 4.211 4.470 0.000 0.000 0.222 64 S C 2.151 176.726 174.600 -0.042 0.000 1.038 64 S CA 1.637 59.795 58.200 -0.070 0.000 1.051 64 S CB -0.255 63.002 63.200 0.095 0.000 0.944 64 S HN 0.353 nan 8.310 nan 0.000 0.433 65 A N 1.013 123.847 122.820 0.023 0.000 1.940 65 A HA -0.019 4.301 4.320 0.000 0.000 0.219 65 A C 2.185 179.756 177.584 -0.022 0.000 1.176 65 A CA 1.636 53.689 52.037 0.027 0.000 0.631 65 A CB -0.797 18.214 19.000 0.019 0.000 0.814 65 A HN 0.652 nan 8.150 nan 0.000 0.446 66 I N -1.511 119.013 120.570 -0.076 0.000 2.226 66 I HA -0.225 3.946 4.170 0.000 0.000 0.245 66 I C 2.491 178.464 176.117 -0.240 0.000 1.100 66 I CA 1.251 62.445 61.300 -0.176 0.000 1.374 66 I CB -0.347 37.497 38.000 -0.261 0.000 1.057 66 I HN 0.415 nan 8.210 nan 0.000 0.413 67 H N -0.895 118.083 119.070 -0.153 0.000 2.399 67 H HA 0.017 4.573 4.556 0.000 0.000 0.300 67 H C 2.163 177.419 175.328 -0.120 0.000 1.048 67 H CA 1.046 56.985 56.048 -0.182 0.000 1.370 67 H CB 0.039 29.626 29.762 -0.292 0.000 1.428 67 H HN 0.367 nan 8.280 nan 0.000 0.534 68 H N -0.194 118.938 119.070 0.105 0.000 2.403 68 H HA 0.021 4.577 4.556 0.000 0.000 0.298 68 H C 2.218 177.559 175.328 0.022 0.000 1.059 68 H CA 0.927 57.006 56.048 0.052 0.000 1.363 68 H CB 0.289 30.074 29.762 0.038 0.000 1.410 68 H HN 0.111 nan 8.280 nan 0.000 0.528 69 V N -0.063 119.924 119.914 0.121 0.000 2.854 69 V HA 0.003 4.123 4.120 0.000 0.000 0.236 69 V C 2.549 178.654 176.094 0.018 0.000 1.157 69 V CA 0.351 62.688 62.300 0.062 0.000 1.187 69 V CB -0.120 31.734 31.823 0.050 0.000 0.949 69 V HN 0.112 nan 8.190 nan 0.000 0.488 70 L N 0.396 121.613 121.223 -0.009 0.000 2.102 70 L HA -0.022 4.318 4.340 0.000 0.000 0.202 70 L C 2.547 179.390 176.870 -0.044 0.000 1.076 70 L CA 1.644 56.465 54.840 -0.032 0.000 0.761 70 L CB -0.509 41.519 42.059 -0.052 0.000 0.921 70 L HN 0.330 nan 8.230 nan 0.000 0.444 71 K N 0.828 121.188 120.400 -0.067 0.000 2.032 71 K HA -0.177 4.143 4.320 0.000 0.000 0.209 71 K C -0.546 176.036 176.600 -0.030 0.000 1.048 71 K CA 1.675 57.920 56.287 -0.071 0.000 0.927 71 K CB -0.860 31.584 32.500 -0.093 0.000 0.712 71 K HN 0.125 nan 8.250 nan 0.000 0.441 72 P HA -0.125 nan 4.420 nan 0.000 0.218 72 P C 0.678 177.978 177.300 -0.001 0.000 1.148 72 P CA 1.791 64.895 63.100 0.006 0.000 0.822 72 P CB -0.020 31.694 31.700 0.023 0.000 0.784 73 A N -1.314 121.503 122.820 -0.004 0.000 2.072 73 A HA 0.004 4.324 4.320 0.000 0.000 0.216 73 A C 2.064 179.644 177.584 -0.006 0.000 1.156 73 A CA 0.835 52.869 52.037 -0.004 0.000 0.701 73 A CB -1.091 17.907 19.000 -0.005 0.000 0.816 73 A HN 0.108 nan 8.150 nan 0.000 0.458 74 L N -0.478 120.735 121.223 -0.016 0.000 2.202 74 L HA 0.164 4.504 4.340 0.000 0.000 0.205 74 L C 0.368 177.226 176.870 -0.019 0.000 1.083 74 L CA 0.118 54.947 54.840 -0.019 0.000 0.790 74 L CB -0.476 41.559 42.059 -0.040 0.000 0.942 74 L HN 0.257 nan 8.230 nan 0.000 0.452 75 L N 0.966 122.173 121.223 -0.026 0.000 2.513 75 L HA 0.073 4.413 4.340 0.000 0.000 0.272 75 L C 1.257 178.122 176.870 -0.007 0.000 1.187 75 L CA 0.769 55.594 54.840 -0.025 0.000 0.895 75 L CB 0.030 42.075 42.059 -0.023 0.000 1.147 75 L HN 0.453 nan 8.230 nan 0.000 0.483 76 G N 1.909 110.708 108.800 -0.001 0.000 2.175 76 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 76 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 76 G C 0.236 175.150 174.900 0.024 0.000 0.982 76 G CA -0.384 44.723 45.100 0.012 0.000 0.641 76 G HN 0.463 nan 8.290 nan 0.000 0.527 77 K N 0.950 121.368 120.400 0.029 0.000 2.118 77 K HA 0.710 5.030 4.320 0.000 0.000 0.267 77 K C 0.200 176.843 176.600 0.072 0.000 0.991 77 K CA -0.239 56.073 56.287 0.041 0.000 0.916 77 K CB 1.596 34.117 32.500 0.035 0.000 1.041 77 K HN 0.213 nan 8.250 nan 0.000 0.455 78 S N 1.430 117.174 115.700 0.074 0.000 2.638 78 S HA 0.390 4.860 4.470 0.000 0.000 0.298 78 S C 1.342 176.010 174.600 0.114 0.000 1.111 78 S CA -0.797 57.461 58.200 0.098 0.000 1.027 78 S CB 1.004 64.250 63.200 0.076 0.000 1.064 78 S HN 0.439 nan 8.310 nan 0.000 0.525 79 L N 1.089 122.396 121.223 0.141 0.000 2.599 79 L HA 0.088 4.428 4.340 0.000 0.000 0.230 79 L C 2.268 179.306 176.870 0.280 0.000 1.141 79 L CA 0.279 55.239 54.840 0.201 0.000 0.877 79 L CB -0.601 41.587 42.059 0.215 0.000 1.009 79 L HN 0.867 nan 8.230 nan 0.000 0.447 80 A N 0.263 123.193 122.820 0.182 0.000 2.121 80 A HA 0.012 4.333 4.320 0.000 0.000 0.218 80 A C 1.679 179.317 177.584 0.090 0.000 1.154 80 A CA 1.345 53.476 52.037 0.157 0.000 0.679 80 A CB -0.414 18.640 19.000 0.091 0.000 0.795 80 A HN 0.396 nan 8.150 nan 0.000 0.458 81 G N -1.006 107.829 108.800 0.057 0.000 4.757 81 G HA2 0.367 4.327 3.960 0.000 0.000 0.303 81 G HA3 0.367 4.327 3.960 0.000 0.000 0.303 81 G C 0.528 175.393 174.900 -0.058 0.000 1.318 81 G CA 0.323 45.401 45.100 -0.038 0.000 1.020 81 G HN 0.571 nan 8.290 nan 0.000 0.589 82 Y N -0.465 119.775 120.300 -0.100 0.000 2.333 82 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 82 Y C 2.010 177.810 175.900 -0.167 0.000 1.144 82 Y CA 1.241 59.225 58.100 -0.194 0.000 1.228 82 Y CB -0.028 38.175 38.460 -0.429 0.000 0.985 82 Y HN 0.365 nan 8.280 nan 0.000 0.542 83 E N 1.579 121.495 120.200 -0.474 0.000 2.085 83 E HA -0.196 4.154 4.350 0.000 0.000 0.194 83 E C 2.298 178.836 176.600 -0.104 0.000 0.994 83 E CA 1.729 57.949 56.400 -0.300 0.000 0.801 83 E CB -0.485 29.001 29.700 -0.357 0.000 0.743 83 E HN 0.526 nan 8.360 nan 0.000 0.453 84 A N 0.397 123.165 122.820 -0.087 0.000 1.930 84 A HA -0.073 4.247 4.320 0.000 0.000 0.217 84 A C 2.280 179.884 177.584 0.033 0.000 1.175 84 A CA 1.312 53.344 52.037 -0.009 0.000 0.627 84 A CB -0.600 18.387 19.000 -0.022 0.000 0.815 84 A HN 0.363 nan 8.150 nan 0.000 0.443 85 I N -0.247 120.333 120.570 0.016 0.000 2.179 85 I HA -0.267 3.903 4.170 0.000 0.000 0.242 85 I C 2.390 178.533 176.117 0.044 0.000 1.088 85 I CA 1.100 62.417 61.300 0.027 0.000 1.357 85 I CB -0.365 37.650 38.000 0.026 0.000 1.051 85 I HN 0.288 nan 8.210 nan 0.000 0.409 86 L N -0.197 121.058 121.223 0.054 0.000 2.042 86 L HA -0.301 4.039 4.340 0.000 0.000 0.210 86 L C 2.753 179.710 176.870 0.145 0.000 1.076 86 L CA 1.649 56.540 54.840 0.086 0.000 0.749 86 L CB -0.914 41.203 42.059 0.096 0.000 0.893 86 L HN 0.428 nan 8.230 nan 0.000 0.432 87 H N -0.164 118.923 119.070 0.028 0.000 2.389 87 H HA -0.177 4.380 4.556 0.000 0.000 0.299 87 H C 1.681 177.063 175.328 0.090 0.000 1.081 87 H CA 1.444 57.520 56.048 0.046 0.000 1.345 87 H CB 0.353 30.068 29.762 -0.079 0.000 1.393 87 H HN 0.344 nan 8.280 nan 0.000 0.520 88 D N 0.641 121.047 120.400 0.009 0.000 2.144 88 D HA -0.127 4.514 4.640 0.000 0.000 0.199 88 D C 2.383 178.677 176.300 -0.009 0.000 0.984 88 D CA 0.741 54.719 54.000 -0.036 0.000 0.834 88 D CB -0.119 40.676 40.800 -0.007 0.000 0.955 88 D HN 0.475 nan 8.370 nan 0.000 0.465 89 I N 0.819 121.401 120.570 0.021 0.000 2.226 89 I HA -0.256 3.914 4.170 0.000 0.000 0.245 89 I C 2.232 178.355 176.117 0.010 0.000 1.100 89 I CA 1.024 62.333 61.300 0.016 0.000 1.374 89 I CB -0.038 37.979 38.000 0.028 0.000 1.057 89 I HN -0.067 nan 8.210 nan 0.000 0.413 90 Q N -0.714 119.112 119.800 0.042 0.000 2.331 90 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 90 Q C 1.559 177.437 176.000 -0.202 0.000 0.944 90 Q CA 1.182 56.970 55.803 -0.026 0.000 0.892 90 Q CB 0.049 28.821 28.738 0.056 0.000 0.983 90 Q HN 0.659 nan 8.270 nan 0.000 0.482 91 H N -1.392 117.583 119.070 -0.158 0.000 3.241 91 H HA 0.242 4.799 4.556 0.000 0.000 0.260 91 H C 1.619 176.865 175.328 -0.136 0.000 1.084 91 H CA -0.093 55.842 56.048 -0.188 0.000 1.203 91 H CB 0.968 30.491 29.762 -0.398 0.000 1.524 91 H HN 0.072 nan 8.280 nan 0.000 0.521 92 L N 1.620 122.836 121.223 -0.013 0.000 2.376 92 L HA 0.053 4.393 4.340 0.000 0.000 0.219 92 L C 0.614 177.476 176.870 -0.013 0.000 1.133 92 L CA 0.735 55.566 54.840 -0.015 0.000 0.816 92 L CB 0.189 42.239 42.059 -0.014 0.000 0.933 92 L HN 0.126 nan 8.230 nan 0.000 0.449 93 L N -5.272 115.936 121.223 -0.025 0.000 2.465 93 L HA 0.575 4.915 4.340 0.000 0.000 0.257 93 L C -0.537 176.305 176.870 -0.047 0.000 0.988 93 L CA -0.673 54.153 54.840 -0.023 0.000 0.827 93 L CB 1.956 44.011 42.059 -0.008 0.000 1.397 93 L HN -0.401 nan 8.230 nan 0.000 0.410 94 T N 0.636 115.165 114.554 -0.042 0.000 2.918 94 T HA 0.663 5.014 4.350 0.000 0.000 0.283 94 T C 0.712 175.390 174.700 -0.038 0.000 1.001 94 T CA 1.072 63.139 62.100 -0.055 0.000 1.041 94 T CB 0.959 69.798 68.868 -0.048 0.000 1.028 94 T HN 1.625 nan 8.240 nan 0.000 0.511 95 G N 3.640 112.416 108.800 -0.040 0.000 2.582 95 G HA2 -0.309 3.652 3.960 0.000 0.000 0.288 95 G HA3 -0.309 3.652 3.960 0.000 0.000 0.288 95 G C 0.180 175.080 174.900 -0.000 0.000 1.247 95 G CA 0.241 45.330 45.100 -0.018 0.000 0.972 95 G HN 1.286 nan 8.290 nan 0.000 0.557 96 N N -0.899 117.810 118.700 0.014 0.000 2.716 96 N HA -0.198 4.542 4.740 0.000 0.000 0.250 96 N C 1.534 177.058 175.510 0.024 0.000 1.033 96 N CA 1.308 54.370 53.050 0.020 0.000 0.727 96 N CB -0.413 38.081 38.487 0.011 0.000 0.950 96 N HN 0.510 nan 8.380 nan 0.000 0.541 97 M N -0.826 118.803 119.600 0.049 0.000 2.229 97 M HA -0.044 4.437 4.480 0.000 0.000 0.264 97 M C 2.080 178.394 176.300 0.024 0.000 1.063 97 M CA 1.196 56.526 55.300 0.051 0.000 1.114 97 M CB -0.832 31.840 32.600 0.121 0.000 1.387 97 M HN 0.097 nan 8.290 nan 0.000 0.420 98 S N 1.090 116.806 115.700 0.027 0.000 2.383 98 S HA 0.009 4.479 4.470 0.000 0.000 0.227 98 S C 2.161 176.761 174.600 0.000 0.000 1.026 98 S CA 1.147 59.351 58.200 0.007 0.000 0.981 98 S CB -0.332 62.876 63.200 0.014 0.000 0.818 98 S HN 0.563 nan 8.310 nan 0.000 0.472 99 A N 1.932 124.754 122.820 0.003 0.000 1.898 99 A HA -0.105 4.215 4.320 0.000 0.000 0.216 99 A C 2.036 179.611 177.584 -0.015 0.000 1.181 99 A CA 1.466 53.497 52.037 -0.009 0.000 0.620 99 A CB -0.436 18.559 19.000 -0.008 0.000 0.819 99 A HN 0.431 nan 8.150 nan 0.000 0.442 100 K N -0.224 120.171 120.400 -0.007 0.000 2.103 100 K HA -0.069 4.251 4.320 0.000 0.000 0.207 100 K C 2.216 178.814 176.600 -0.003 0.000 1.048 100 K CA 1.229 57.513 56.287 -0.006 0.000 0.930 100 K CB -0.293 32.206 32.500 -0.003 0.000 0.716 100 K HN 0.455 nan 8.250 nan 0.000 0.444 101 A N 1.158 123.971 122.820 -0.011 0.000 1.897 101 A HA 0.000 4.320 4.320 0.000 0.000 0.215 101 A C 2.334 179.910 177.584 -0.013 0.000 1.181 101 A CA 1.492 53.516 52.037 -0.021 0.000 0.620 101 A CB -0.595 18.381 19.000 -0.040 0.000 0.821 101 A HN 0.302 nan 8.150 nan 0.000 0.443 102 A N -0.439 122.373 122.820 -0.013 0.000 1.902 102 A HA -0.008 4.313 4.320 0.000 0.000 0.217 102 A C 2.190 179.771 177.584 -0.005 0.000 1.181 102 A CA 1.812 53.843 52.037 -0.009 0.000 0.623 102 A CB -0.888 18.105 19.000 -0.012 0.000 0.818 102 A HN 0.378 nan 8.150 nan 0.000 0.443 103 V N 0.129 120.034 119.914 -0.014 0.000 2.427 103 V HA -0.216 3.904 4.120 0.000 0.000 0.248 103 V C 2.413 178.524 176.094 0.029 0.000 1.051 103 V CA 2.005 64.295 62.300 -0.016 0.000 1.048 103 V CB -0.731 31.070 31.823 -0.037 0.000 0.666 103 V HN 0.577 nan 8.190 nan 0.000 0.456 104 E N -0.334 119.897 120.200 0.052 0.000 2.077 104 E HA -0.220 4.130 4.350 0.000 0.000 0.193 104 E C 2.261 178.977 176.600 0.194 0.000 0.989 104 E CA 1.458 57.938 56.400 0.133 0.000 0.800 104 E CB -0.185 29.596 29.700 0.136 0.000 0.746 104 E HN 0.551 nan 8.360 nan 0.000 0.452 105 M N 0.304 119.964 119.600 0.102 0.000 2.080 105 M HA -0.202 4.278 4.480 0.000 0.000 0.260 105 M C 2.482 178.863 176.300 0.134 0.000 1.068 105 M CA 1.757 57.111 55.300 0.091 0.000 1.109 105 M CB -0.303 32.313 32.600 0.026 0.000 1.342 105 M HN 0.087 nan 8.290 nan 0.000 0.405 106 A N -0.226 122.659 122.820 0.108 0.000 1.969 106 A HA -0.121 4.199 4.320 0.000 0.000 0.218 106 A C 2.071 179.779 177.584 0.207 0.000 1.169 106 A CA 1.197 53.311 52.037 0.128 0.000 0.635 106 A CB -0.676 18.341 19.000 0.028 0.000 0.810 106 A HN 0.432 nan 8.150 nan 0.000 0.445 107 L N -2.006 119.316 121.223 0.166 0.000 2.056 107 L HA -0.065 4.275 4.340 0.000 0.000 0.207 107 L C 2.273 179.189 176.870 0.077 0.000 1.078 107 L CA 1.788 56.710 54.840 0.137 0.000 0.749 107 L CB -0.506 41.558 42.059 0.009 0.000 0.901 107 L HN 0.468 nan 8.230 nan 0.000 0.433 108 Y N -0.834 119.502 120.300 0.061 0.000 2.337 108 Y HA -0.197 4.354 4.550 0.000 0.000 0.293 108 Y C 2.429 178.421 175.900 0.154 0.000 1.123 108 Y CA 1.448 59.603 58.100 0.091 0.000 1.201 108 Y CB -0.206 38.275 38.460 0.034 0.000 1.011 108 Y HN 0.291 nan 8.280 nan 0.000 0.545 109 D N -0.389 120.161 120.400 0.250 0.000 2.104 109 D HA -0.172 4.469 4.640 0.000 0.000 0.194 109 D C 2.414 178.779 176.300 0.110 0.000 0.994 109 D CA 1.728 55.826 54.000 0.163 0.000 0.830 109 D CB -0.633 40.271 40.800 0.174 0.000 0.959 109 D HN 0.337 nan 8.370 nan 0.000 0.452 110 G N -0.712 108.138 108.800 0.083 0.000 2.422 110 G HA2 -0.278 3.683 3.960 0.000 0.000 0.218 110 G HA3 -0.278 3.683 3.960 0.000 0.000 0.218 110 G C 1.559 176.329 174.900 -0.216 0.000 1.146 110 G CA 0.765 45.709 45.100 -0.260 0.000 0.769 110 G HN 0.400 nan 8.290 nan 0.000 0.547 111 W N 1.758 122.906 121.300 -0.253 0.000 2.381 111 W HA 0.133 4.793 4.660 0.000 0.000 0.301 111 W C 2.660 179.085 176.519 -0.155 0.000 1.205 111 W CA 1.890 59.089 57.345 -0.244 0.000 1.285 111 W CB -0.249 29.001 29.460 -0.350 0.000 1.133 111 W HN 0.222 nan 8.180 nan 0.000 0.521 112 A N -0.117 122.643 122.820 -0.101 0.000 1.969 112 A HA -0.216 4.104 4.320 0.000 0.000 0.218 112 A C 1.897 179.363 177.584 -0.197 0.000 1.169 112 A CA 1.738 53.642 52.037 -0.221 0.000 0.635 112 A CB -0.704 18.294 19.000 -0.003 0.000 0.810 112 A HN 0.537 nan 8.150 nan 0.000 0.445 113 Q N -1.335 118.384 119.800 -0.135 0.000 2.172 113 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 113 Q C 2.129 178.035 176.000 -0.156 0.000 0.964 113 Q CA 1.335 57.069 55.803 -0.114 0.000 0.855 113 Q CB -0.212 28.480 28.738 -0.077 0.000 0.918 113 Q HN 0.823 nan 8.270 nan 0.000 0.444 114 M N -0.181 119.289 119.600 -0.217 0.000 2.175 114 M HA -0.135 4.345 4.480 0.000 0.000 0.264 114 M C 1.139 177.317 176.300 -0.204 0.000 1.063 114 M CA 1.329 56.509 55.300 -0.200 0.000 1.119 114 M CB 0.139 32.615 32.600 -0.206 0.000 1.377 114 M HN 0.241 nan 8.290 nan 0.000 0.415 115 C N 1.016 120.143 119.300 -0.288 0.000 2.693 115 C HA 0.418 4.878 4.460 0.000 0.000 0.286 115 C C 1.540 176.412 174.990 -0.198 0.000 1.277 115 C CA -0.080 58.777 59.018 -0.269 0.000 1.705 115 C CB -1.499 25.996 27.740 -0.409 0.000 1.879 115 C HN 0.838 nan 8.230 nan 0.000 0.607 116 G N 1.070 109.775 108.800 -0.158 0.000 2.203 116 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 116 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 116 G C -0.268 174.571 174.900 -0.102 0.000 1.012 116 G CA 0.385 45.422 45.100 -0.106 0.000 0.749 116 G HN 0.558 nan 8.290 nan 0.000 0.512 117 L N -0.519 120.628 121.223 -0.128 0.000 2.354 117 L HA 0.585 4.925 4.340 0.000 0.000 0.264 117 L C -2.165 174.662 176.870 -0.071 0.000 1.008 117 L CA -2.765 52.006 54.840 -0.116 0.000 0.819 117 L CB 2.254 44.214 42.059 -0.166 0.000 1.339 117 L HN -0.207 nan 8.230 nan 0.000 0.420 118 P HA -0.052 nan 4.420 nan 0.000 0.265 118 P C 0.385 177.743 177.300 0.097 0.000 1.187 118 P CA -0.174 62.986 63.100 0.099 0.000 0.766 118 P CB 0.551 32.331 31.700 0.134 0.000 0.820 119 L N 4.937 126.352 121.223 0.319 0.000 2.042 119 L HA -0.207 4.133 4.340 0.000 0.000 0.210 119 L C 2.221 179.278 176.870 0.311 0.000 1.076 119 L CA 1.870 56.904 54.840 0.323 0.000 0.749 119 L CB -1.758 40.501 42.059 0.333 0.000 0.893 119 L HN 0.499 nan 8.230 nan 0.000 0.432 120 Y N -0.896 119.554 120.300 0.251 0.000 2.256 120 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 120 Y C 2.223 178.148 175.900 0.041 0.000 1.155 120 Y CA 1.667 59.794 58.100 0.044 0.000 1.203 120 Y CB -0.912 37.407 38.460 -0.234 0.000 0.980 120 Y HN 0.354 nan 8.280 nan 0.000 0.530 121 Q N -0.379 119.011 119.800 -0.682 0.000 2.137 121 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 121 Q C 2.269 178.155 176.000 -0.191 0.000 0.960 121 Q CA 1.303 56.782 55.803 -0.539 0.000 0.847 121 Q CB -0.114 28.242 28.738 -0.637 0.000 0.915 121 Q HN 0.543 nan 8.270 nan 0.000 0.448 122 M N 0.395 119.925 119.600 -0.117 0.000 2.149 122 M HA -0.140 4.340 4.480 0.000 0.000 0.261 122 M C 1.388 177.782 176.300 0.156 0.000 1.064 122 M CA 1.570 56.846 55.300 -0.040 0.000 1.102 122 M CB 0.145 32.684 32.600 -0.102 0.000 1.369 122 M HN 0.124 nan 8.290 nan 0.000 0.408 123 L N -2.212 119.132 121.223 0.202 0.000 2.567 123 L HA 0.293 4.633 4.340 0.000 0.000 0.225 123 L C 1.499 178.470 176.870 0.168 0.000 1.119 123 L CA 0.433 55.423 54.840 0.250 0.000 0.871 123 L CB -0.181 42.043 42.059 0.274 0.000 1.036 123 L HN 0.578 nan 8.230 nan 0.000 0.459 124 G N -1.746 107.117 108.800 0.105 0.000 3.465 124 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 124 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 124 G C 0.897 175.842 174.900 0.076 0.000 0.984 124 G CA -0.152 45.004 45.100 0.094 0.000 0.864 124 G HN 0.258 nan 8.290 nan 0.000 0.485 125 G N -0.097 108.738 108.800 0.059 0.000 2.283 125 G HA2 -0.331 3.629 3.960 0.000 0.000 0.280 125 G HA3 -0.331 3.629 3.960 0.000 0.000 0.280 125 G C 0.794 175.785 174.900 0.153 0.000 1.029 125 G CA 1.172 46.292 45.100 0.034 0.000 0.840 125 G HN 1.389 nan 8.290 nan 0.000 0.505 126 Y N 0.711 121.059 120.300 0.080 0.000 2.207 126 Y HA -0.025 4.525 4.550 0.000 0.000 0.287 126 Y C 1.741 177.678 175.900 0.062 0.000 1.156 126 Y CA 2.239 60.373 58.100 0.057 0.000 1.182 126 Y CB 0.203 38.688 38.460 0.041 0.000 0.979 126 Y HN 0.743 nan 8.280 nan 0.000 0.521 127 R N -1.678 118.893 120.500 0.118 0.000 2.774 127 R HA 0.342 4.683 4.340 0.000 0.000 0.272 127 R C -0.706 175.569 176.300 -0.041 0.000 1.000 127 R CA -0.405 55.689 56.100 -0.010 0.000 0.906 127 R CB 1.087 31.400 30.300 0.022 0.000 1.227 127 R HN -0.152 nan 8.270 nan 0.000 0.468 128 D N 0.095 120.418 120.400 -0.129 0.000 2.379 128 D HA 0.059 4.699 4.640 0.000 0.000 0.218 128 D C 0.029 176.140 176.300 -0.314 0.000 1.006 128 D CA 1.386 55.245 54.000 -0.235 0.000 0.893 128 D CB 0.693 41.418 40.800 -0.125 0.000 1.019 128 D HN 0.705 nan 8.370 nan 0.000 0.503 129 T N -1.089 113.317 114.554 -0.246 0.000 2.907 129 T HA 0.765 5.116 4.350 0.000 0.000 0.290 129 T C -0.697 173.814 174.700 -0.314 0.000 1.066 129 T CA -0.987 60.957 62.100 -0.260 0.000 1.012 129 T CB 2.087 70.845 68.868 -0.184 0.000 1.184 129 T HN -0.008 nan 8.240 nan 0.000 0.522 130 L N -2.364 118.641 121.223 -0.363 0.000 2.653 130 L HA 0.696 5.036 4.340 0.000 0.000 0.257 130 L C -0.930 175.741 176.870 -0.330 0.000 0.969 130 L CA -1.116 53.390 54.840 -0.557 0.000 0.869 130 L CB 1.938 43.233 42.059 -1.274 0.000 1.439 130 L HN 0.902 nan 8.230 nan 0.000 0.414 131 E N 0.944 121.034 120.200 -0.184 0.000 2.109 131 E HA 0.393 4.743 4.350 0.000 0.000 0.278 131 E C -0.951 175.728 176.600 0.132 0.000 0.954 131 E CA -0.408 55.998 56.400 0.011 0.000 0.779 131 E CB 1.328 31.069 29.700 0.067 0.000 1.093 131 E HN 0.763 nan 8.360 nan 0.000 0.401 132 T N 3.609 118.266 114.554 0.171 0.000 2.889 132 T HA 0.111 4.461 4.350 0.000 0.000 0.291 132 T C -0.203 174.680 174.700 0.305 0.000 0.995 132 T CA -0.773 61.470 62.100 0.239 0.000 1.092 132 T CB 0.678 69.738 68.868 0.321 0.000 0.954 132 T HN 0.627 nan 8.240 nan 0.000 0.506 133 D N 2.280 122.796 120.400 0.193 0.000 2.398 133 D HA 0.196 4.836 4.640 0.000 0.000 0.247 133 D C -0.874 175.503 176.300 0.127 0.000 1.227 133 D CA -0.168 53.944 54.000 0.188 0.000 0.980 133 D CB 0.223 41.072 40.800 0.081 0.000 1.106 133 D HN 0.575 nan 8.370 nan 0.000 0.493 134 Y N -1.538 118.694 120.300 -0.113 0.000 2.462 134 Y HA 0.377 4.927 4.550 0.000 0.000 0.346 134 Y C -0.508 175.237 175.900 -0.259 0.000 0.976 134 Y CA -0.802 57.036 58.100 -0.437 0.000 1.044 134 Y CB 2.336 40.173 38.460 -1.038 0.000 1.230 134 Y HN 0.311 nan 8.280 nan 0.000 0.455 135 T N 5.045 119.442 114.554 -0.262 0.000 2.744 135 T HA 0.306 4.656 4.350 0.000 0.000 0.291 135 T C -0.718 174.075 174.700 0.155 0.000 0.957 135 T CA -0.503 61.586 62.100 -0.019 0.000 1.002 135 T CB 0.379 69.264 68.868 0.028 0.000 0.919 135 T HN 0.361 nan 8.240 nan 0.000 0.468 136 V N 4.514 124.556 119.914 0.213 0.000 2.427 136 V HA 0.150 4.270 4.120 0.000 0.000 0.268 136 V C 0.873 177.012 176.094 0.075 0.000 1.046 136 V CA -0.322 62.133 62.300 0.258 0.000 0.970 136 V CB 0.603 32.548 31.823 0.204 0.000 1.001 136 V HN 0.933 nan 8.190 nan 0.000 0.476 137 S N 3.702 119.430 115.700 0.046 0.000 2.593 137 S HA 0.283 4.753 4.470 0.000 0.000 0.269 137 S C 0.165 174.712 174.600 -0.089 0.000 1.334 137 S CA -0.566 57.559 58.200 -0.126 0.000 1.015 137 S CB 1.350 64.474 63.200 -0.127 0.000 0.912 137 S HN 0.501 nan 8.310 nan 0.000 0.541 138 V N 4.240 124.069 119.914 -0.143 0.000 2.446 138 V HA 0.199 4.320 4.120 0.000 0.000 0.276 138 V C 0.561 176.625 176.094 -0.050 0.000 1.030 138 V CA 0.276 62.525 62.300 -0.084 0.000 1.033 138 V CB -0.554 31.211 31.823 -0.097 0.000 0.993 138 V HN 0.732 nan 8.190 nan 0.000 0.477 139 N N 1.773 120.461 118.700 -0.021 0.000 3.550 139 N HA 0.367 5.107 4.740 0.000 0.000 0.345 139 N C -0.288 175.223 175.510 0.002 0.000 1.647 139 N CA -0.427 52.619 53.050 -0.006 0.000 0.737 139 N CB 1.597 40.084 38.487 0.001 0.000 2.178 139 N HN 0.623 nan 8.380 nan 0.000 0.638 140 S N 0.490 116.193 115.700 0.005 0.000 2.593 140 S HA 0.250 4.720 4.470 0.000 0.000 0.269 140 S C -1.825 172.779 174.600 0.006 0.000 1.334 140 S CA -0.662 57.542 58.200 0.007 0.000 1.015 140 S CB 1.364 64.567 63.200 0.006 0.000 0.912 140 S HN 0.243 nan 8.310 nan 0.000 0.541 141 P HA -0.173 nan 4.420 nan 0.000 0.217 141 P C 1.414 178.715 177.300 0.002 0.000 1.151 141 P CA 1.669 64.774 63.100 0.009 0.000 0.849 141 P CB 0.048 31.754 31.700 0.011 0.000 0.787 142 E N 0.050 120.249 120.200 -0.001 0.000 2.046 142 E HA -0.185 4.165 4.350 0.000 0.000 0.190 142 E C 2.050 178.640 176.600 -0.016 0.000 0.982 142 E CA 1.353 57.748 56.400 -0.008 0.000 0.800 142 E CB -0.787 28.909 29.700 -0.006 0.000 0.756 142 E HN 0.187 nan 8.360 nan 0.000 0.449 143 E N -0.684 119.508 120.200 -0.013 0.000 2.153 143 E HA -0.163 4.188 4.350 0.000 0.000 0.194 143 E C 1.972 178.554 176.600 -0.030 0.000 0.988 143 E CA 1.215 57.603 56.400 -0.020 0.000 0.811 143 E CB -0.041 29.655 29.700 -0.007 0.000 0.746 143 E HN 0.380 nan 8.360 nan 0.000 0.466 144 M N -0.607 118.983 119.600 -0.017 0.000 2.288 144 M HA -0.031 4.449 4.480 0.000 0.000 0.266 144 M C 2.322 178.606 176.300 -0.026 0.000 1.072 144 M CA 0.959 56.252 55.300 -0.011 0.000 1.132 144 M CB 0.124 32.729 32.600 0.008 0.000 1.386 144 M HN 0.094 nan 8.290 nan 0.000 0.432 145 A N 0.393 123.198 122.820 -0.026 0.000 1.968 145 A HA 0.064 4.385 4.320 0.000 0.000 0.217 145 A C 2.328 179.872 177.584 -0.066 0.000 1.169 145 A CA 1.637 53.656 52.037 -0.031 0.000 0.638 145 A CB -0.659 18.331 19.000 -0.017 0.000 0.812 145 A HN 0.456 nan 8.150 nan 0.000 0.446 146 A N 0.093 122.864 122.820 -0.081 0.000 1.897 146 A HA -0.115 4.205 4.320 0.000 0.000 0.215 146 A C 1.755 179.210 177.584 -0.216 0.000 1.181 146 A CA 1.686 53.655 52.037 -0.113 0.000 0.620 146 A CB -0.485 18.464 19.000 -0.085 0.000 0.821 146 A HN 0.411 nan 8.150 nan 0.000 0.443 147 D N 0.307 120.545 120.400 -0.270 0.000 2.123 147 D HA -0.083 4.558 4.640 0.000 0.000 0.196 147 D C 2.227 178.037 176.300 -0.817 0.000 0.992 147 D CA 1.589 55.229 54.000 -0.600 0.000 0.833 147 D CB -0.409 40.162 40.800 -0.382 0.000 0.954 147 D HN 0.414 nan 8.370 nan 0.000 0.455 148 A N 0.861 123.491 122.820 -0.316 0.000 1.873 148 A HA -0.205 4.115 4.320 0.000 0.000 0.215 148 A C 2.128 179.659 177.584 -0.088 0.000 1.186 148 A CA 1.734 53.712 52.037 -0.099 0.000 0.616 148 A CB -0.622 18.384 19.000 0.011 0.000 0.823 148 A HN 0.248 nan 8.150 nan 0.000 0.442 149 E N -0.049 120.089 120.200 -0.104 0.000 2.049 149 E HA -0.313 4.038 4.350 0.000 0.000 0.198 149 E C 2.038 178.590 176.600 -0.080 0.000 1.007 149 E CA 1.636 57.997 56.400 -0.065 0.000 0.809 149 E CB -0.242 29.420 29.700 -0.063 0.000 0.749 149 E HN 0.591 nan 8.360 nan 0.000 0.450 150 N N -0.067 118.525 118.700 -0.180 0.000 2.104 150 N HA -0.216 4.524 4.740 0.000 0.000 0.190 150 N C 1.655 177.133 175.510 -0.054 0.000 1.024 150 N CA 1.796 54.746 53.050 -0.166 0.000 0.853 150 N CB -0.553 37.767 38.487 -0.278 0.000 1.008 150 N HN 0.399 nan 8.380 nan 0.000 0.424 151 Y N -0.542 119.720 120.300 -0.063 0.000 2.242 151 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 151 Y C 2.149 178.122 175.900 0.121 0.000 1.137 151 Y CA 0.156 58.215 58.100 -0.068 0.000 1.181 151 Y CB -0.105 38.239 38.460 -0.194 0.000 0.989 151 Y HN 0.101 nan 8.280 nan 0.000 0.527 152 L N 1.001 122.356 121.223 0.218 0.000 2.083 152 L HA -0.182 4.158 4.340 0.000 0.000 0.209 152 L C 1.912 178.847 176.870 0.108 0.000 1.083 152 L CA 1.777 56.712 54.840 0.159 0.000 0.752 152 L CB -0.511 41.607 42.059 0.098 0.000 0.899 152 L HN -0.012 nan 8.230 nan 0.000 0.433 153 K N -1.012 119.437 120.400 0.083 0.000 2.148 153 K HA -0.092 4.228 4.320 0.000 0.000 0.204 153 K C 1.931 178.569 176.600 0.063 0.000 1.050 153 K CA 1.203 57.521 56.287 0.052 0.000 0.942 153 K CB -0.045 32.471 32.500 0.027 0.000 0.724 153 K HN 0.481 nan 8.250 nan 0.000 0.446 154 Q N -1.021 118.854 119.800 0.124 0.000 2.444 154 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 154 Q C 0.807 176.807 176.000 0.001 0.000 0.948 154 Q CA 0.818 56.699 55.803 0.129 0.000 0.946 154 Q CB 0.902 29.799 28.738 0.265 0.000 1.027 154 Q HN 0.570 nan 8.270 nan 0.000 0.513 155 G N 0.418 109.204 108.800 -0.024 0.000 2.284 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.201 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.201 155 G C -0.166 174.616 174.900 -0.196 0.000 0.998 155 G CA -0.701 44.290 45.100 -0.182 0.000 0.651 155 G HN 0.247 nan 8.290 nan 0.000 0.489 156 F N 2.759 122.749 119.950 0.068 0.000 2.468 156 F HA 0.412 4.940 4.527 0.001 0.000 0.356 156 F C 1.738 177.593 175.800 0.092 0.000 1.167 156 F CA 0.222 58.277 58.000 0.093 0.000 1.135 156 F CB 0.952 40.018 39.000 0.110 0.000 1.197 156 F HN 0.088 nan 8.300 nan 0.000 0.569 157 Q N 0.962 120.872 119.800 0.182 0.000 2.398 157 Q HA 0.036 4.377 4.340 0.000 0.000 0.204 157 Q C 0.166 176.252 176.000 0.143 0.000 0.932 157 Q CA 0.609 56.493 55.803 0.135 0.000 0.916 157 Q CB 0.298 29.082 28.738 0.078 0.000 1.024 157 Q HN 0.505 nan 8.270 nan 0.000 0.504 158 T N 1.852 116.513 114.554 0.178 0.000 2.758 158 T HA 0.500 4.850 4.350 0.000 0.000 0.285 158 T C -0.360 174.444 174.700 0.173 0.000 0.981 158 T CA -0.312 61.878 62.100 0.150 0.000 0.965 158 T CB 0.870 69.818 68.868 0.132 0.000 0.927 158 T HN 0.025 nan 8.240 nan 0.000 0.448 159 L N 3.056 124.362 121.223 0.139 0.000 2.346 159 L HA 0.585 4.926 4.340 0.000 0.000 0.276 159 L C 0.103 177.029 176.870 0.093 0.000 1.006 159 L CA -1.076 53.849 54.840 0.142 0.000 0.817 159 L CB 2.046 44.203 42.059 0.164 0.000 1.272 159 L HN 0.473 nan 8.230 nan 0.000 0.421 160 K N 3.855 124.299 120.400 0.074 0.000 2.293 160 K HA 0.458 4.778 4.320 0.000 0.000 0.267 160 K C -0.999 175.627 176.600 0.043 0.000 1.010 160 K CA -0.598 55.712 56.287 0.038 0.000 0.875 160 K CB 0.940 33.444 32.500 0.008 0.000 1.106 160 K HN 0.404 nan 8.250 nan 0.000 0.450 161 I N 5.022 125.611 120.570 0.032 0.000 2.312 161 I HA 0.222 4.392 4.170 0.000 0.000 0.290 161 I C 0.122 176.227 176.117 -0.020 0.000 1.008 161 I CA -0.776 60.540 61.300 0.027 0.000 1.226 161 I CB 1.071 39.097 38.000 0.044 0.000 1.371 161 I HN 0.515 nan 8.210 nan 0.000 0.468 162 K N 6.212 126.581 120.400 -0.051 0.000 2.339 162 K HA 0.457 4.777 4.320 0.000 0.000 0.286 162 K C -0.057 176.486 176.600 -0.095 0.000 1.050 162 K CA -0.106 56.114 56.287 -0.112 0.000 0.956 162 K CB 1.596 33.982 32.500 -0.189 0.000 0.990 162 K HN 0.560 nan 8.250 nan 0.000 0.475 163 V N -2.033 117.798 119.914 -0.138 0.000 3.156 163 V HA 0.843 4.964 4.120 0.000 0.000 0.310 163 V C 0.695 176.643 176.094 -0.244 0.000 1.234 163 V CA -0.179 62.055 62.300 -0.110 0.000 1.065 163 V CB 1.387 33.206 31.823 -0.008 0.000 1.088 163 V HN 0.815 nan 8.190 nan 0.000 0.451 164 G N -0.043 108.656 108.800 -0.169 0.000 2.175 164 G HA2 -0.251 3.710 3.960 0.000 0.000 0.244 164 G HA3 -0.251 3.710 3.960 0.000 0.000 0.244 164 G C 0.729 175.584 174.900 -0.076 0.000 0.982 164 G CA 0.745 45.671 45.100 -0.290 0.000 0.641 164 G HN 1.054 nan 8.290 nan 0.000 0.527 165 K N 0.270 120.653 120.400 -0.028 0.000 2.021 165 K HA 0.006 4.326 4.320 0.000 0.000 0.205 165 K C 2.030 178.648 176.600 0.031 0.000 1.047 165 K CA 2.094 58.373 56.287 -0.013 0.000 0.943 165 K CB 0.015 32.497 32.500 -0.030 0.000 0.725 165 K HN 0.529 nan 8.250 nan 0.000 0.439 166 D N -0.097 120.337 120.400 0.057 0.000 2.928 166 D HA -0.011 4.629 4.640 0.000 0.000 0.265 166 D C 0.157 176.514 176.300 0.094 0.000 1.542 166 D CA 0.072 54.109 54.000 0.062 0.000 1.133 166 D CB -0.130 40.697 40.800 0.045 0.000 1.057 166 D HN 0.188 nan 8.370 nan 0.000 0.331 167 D N -0.804 119.658 120.400 0.103 0.000 2.583 167 D HA 0.116 4.756 4.640 0.000 0.000 0.248 167 D C 0.903 177.268 176.300 0.108 0.000 1.209 167 D CA -0.645 53.417 54.000 0.102 0.000 0.848 167 D CB 1.558 42.389 40.800 0.053 0.000 1.431 167 D HN -0.052 nan 8.370 nan 0.000 0.436 168 I N 1.080 121.678 120.570 0.046 0.000 2.118 168 I HA -0.291 3.879 4.170 0.000 0.000 0.241 168 I C 2.678 178.794 176.117 -0.001 0.000 1.070 168 I CA 2.033 63.315 61.300 -0.030 0.000 1.327 168 I CB -1.668 36.235 38.000 -0.161 0.000 1.034 168 I HN 0.700 nan 8.210 nan 0.000 0.405 169 A N 0.594 123.411 122.820 -0.005 0.000 1.903 169 A HA -0.266 4.054 4.320 0.000 0.000 0.219 169 A C 2.403 179.998 177.584 0.018 0.000 1.191 169 A CA 2.962 54.998 52.037 -0.002 0.000 0.638 169 A CB -1.226 17.773 19.000 -0.001 0.000 0.823 169 A HN 0.507 nan 8.150 nan 0.000 0.451 170 T N -0.277 114.298 114.554 0.035 0.000 2.857 170 T HA -0.096 4.254 4.350 0.000 0.000 0.266 170 T C 1.493 176.228 174.700 0.058 0.000 1.048 170 T CA 1.199 63.324 62.100 0.041 0.000 1.139 170 T CB -0.413 68.480 68.868 0.042 0.000 0.874 170 T HN 0.437 nan 8.240 nan 0.000 0.455 171 D N 1.445 121.902 120.400 0.094 0.000 2.116 171 D HA -0.076 4.564 4.640 0.000 0.000 0.193 171 D C 2.165 178.525 176.300 0.101 0.000 0.998 171 D CA 0.874 54.956 54.000 0.136 0.000 0.836 171 D CB -0.306 40.659 40.800 0.274 0.000 0.951 171 D HN 0.309 nan 8.370 nan 0.000 0.449 172 I N 1.080 121.689 120.570 0.065 0.000 2.163 172 I HA -0.257 3.914 4.170 0.000 0.000 0.243 172 I C 2.493 178.630 176.117 0.034 0.000 1.085 172 I CA 1.083 62.405 61.300 0.038 0.000 1.347 172 I CB -0.786 37.215 38.000 0.002 0.000 1.044 172 I HN -0.081 nan 8.210 nan 0.000 0.408 173 A N 0.942 123.780 122.820 0.029 0.000 2.024 173 A HA -0.208 4.112 4.320 0.000 0.000 0.220 173 A C 2.400 180.000 177.584 0.026 0.000 1.164 173 A CA 1.482 53.533 52.037 0.023 0.000 0.643 173 A CB -0.541 18.470 19.000 0.018 0.000 0.806 173 A HN 0.362 nan 8.150 nan 0.000 0.451 174 R N -0.522 119.999 120.500 0.036 0.000 2.066 174 R HA -0.035 4.305 4.340 0.000 0.000 0.232 174 R C 1.855 178.177 176.300 0.037 0.000 1.131 174 R CA 1.428 57.549 56.100 0.035 0.000 0.955 174 R CB -0.346 29.979 30.300 0.041 0.000 0.851 174 R HN 0.447 nan 8.270 nan 0.000 0.432 175 I N 1.390 121.989 120.570 0.047 0.000 2.315 175 I HA -0.222 3.948 4.170 0.000 0.000 0.248 175 I C 2.191 178.329 176.117 0.036 0.000 1.117 175 I CA 1.471 62.799 61.300 0.048 0.000 1.404 175 I CB -1.310 36.725 38.000 0.059 0.000 1.071 175 I HN 0.254 nan 8.210 nan 0.000 0.419 176 Q N 0.294 120.112 119.800 0.029 0.000 2.084 176 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 176 Q C 2.156 178.167 176.000 0.018 0.000 0.978 176 Q CA 1.567 57.383 55.803 0.021 0.000 0.844 176 Q CB -0.125 28.623 28.738 0.016 0.000 0.898 176 Q HN 0.413 nan 8.270 nan 0.000 0.426 177 E N 0.949 121.159 120.200 0.017 0.000 2.152 177 E HA -0.082 4.269 4.350 0.000 0.000 0.192 177 E C 1.701 178.308 176.600 0.012 0.000 0.983 177 E CA 0.637 57.044 56.400 0.012 0.000 0.818 177 E CB -0.070 29.636 29.700 0.010 0.000 0.758 177 E HN 0.299 nan 8.360 nan 0.000 0.467 178 I N -0.031 120.550 120.570 0.019 0.000 2.202 178 I HA -0.221 3.949 4.170 0.000 0.000 0.242 178 I C 2.517 178.649 176.117 0.024 0.000 1.091 178 I CA 0.646 61.959 61.300 0.022 0.000 1.368 178 I CB -0.194 37.827 38.000 0.035 0.000 1.058 178 I HN 0.038 nan 8.210 nan 0.000 0.410 179 R N 1.076 121.592 120.500 0.027 0.000 2.083 179 R HA -0.217 4.123 4.340 0.000 0.000 0.237 179 R C 2.197 178.508 176.300 0.019 0.000 1.137 179 R CA 1.574 57.689 56.100 0.026 0.000 0.951 179 R CB -0.558 29.757 30.300 0.025 0.000 0.851 179 R HN 0.332 nan 8.270 nan 0.000 0.434 180 K N 0.105 120.514 120.400 0.015 0.000 1.991 180 K HA -0.189 4.132 4.320 0.000 0.000 0.212 180 K C 2.089 178.694 176.600 0.009 0.000 1.049 180 K CA 1.842 58.135 56.287 0.011 0.000 0.932 180 K CB -0.116 32.389 32.500 0.008 0.000 0.717 180 K HN -0.120 nan 8.250 nan 0.000 0.441 181 R N -0.471 120.033 120.500 0.007 0.000 2.276 181 R HA 0.023 4.363 4.340 0.000 0.000 0.203 181 R C 1.432 177.736 176.300 0.007 0.000 1.017 181 R CA 0.597 56.699 56.100 0.002 0.000 1.010 181 R CB 0.318 30.615 30.300 -0.005 0.000 0.900 181 R HN 0.154 nan 8.270 nan 0.000 0.469 182 V N -1.105 118.818 119.914 0.015 0.000 3.502 182 V HA 0.393 4.514 4.120 0.000 0.000 0.288 182 V C 0.230 176.340 176.094 0.026 0.000 1.461 182 V CA 0.686 63.000 62.300 0.024 0.000 1.029 182 V CB 0.408 32.252 31.823 0.036 0.000 0.843 182 V HN 0.531 nan 8.190 nan 0.000 0.438 183 G N 0.936 109.749 108.800 0.022 0.000 2.829 183 G HA2 -0.213 3.748 3.960 0.000 0.000 0.628 183 G HA3 -0.213 3.748 3.960 0.000 0.000 0.628 183 G C 0.472 175.387 174.900 0.025 0.000 1.412 183 G CA 0.218 45.330 45.100 0.021 0.000 0.864 183 G HN 1.217 nan 8.290 nan 0.000 0.544 184 S N -0.844 114.869 115.700 0.023 0.000 2.556 184 S HA 0.514 4.984 4.470 0.000 0.000 0.216 184 S C 2.201 176.817 174.600 0.026 0.000 0.970 184 S CA 1.001 59.215 58.200 0.024 0.000 0.912 184 S CB 0.663 63.874 63.200 0.020 0.000 0.790 184 S HN 2.081 nan 8.310 nan 0.000 0.504 185 A N 2.103 124.940 122.820 0.027 0.000 1.930 185 A HA 0.314 4.634 4.320 0.000 0.000 0.215 185 A C 1.314 178.920 177.584 0.037 0.000 1.176 185 A CA 0.877 52.931 52.037 0.029 0.000 0.632 185 A CB -1.064 17.951 19.000 0.026 0.000 0.819 185 A HN 0.981 nan 8.150 nan 0.000 0.445 186 V N -1.544 118.396 119.914 0.045 0.000 2.843 186 V HA 0.268 4.388 4.120 0.000 0.000 0.305 186 V C 0.028 176.156 176.094 0.058 0.000 1.065 186 V CA -0.968 61.367 62.300 0.058 0.000 1.116 186 V CB 0.380 32.246 31.823 0.073 0.000 0.968 186 V HN 0.285 nan 8.190 nan 0.000 0.487 187 K N 3.913 124.352 120.400 0.064 0.000 2.298 187 K HA 0.509 4.829 4.320 0.000 0.000 0.280 187 K C -0.839 175.799 176.600 0.064 0.000 1.032 187 K CA -0.313 56.008 56.287 0.058 0.000 0.958 187 K CB 1.132 33.666 32.500 0.057 0.000 0.978 187 K HN 0.702 nan 8.250 nan 0.000 0.472 188 L N 4.113 125.368 121.223 0.053 0.000 2.342 188 L HA 0.418 4.758 4.340 0.000 0.000 0.276 188 L C -0.103 176.794 176.870 0.045 0.000 0.997 188 L CA -0.592 54.281 54.840 0.055 0.000 0.838 188 L CB 1.724 43.816 42.059 0.055 0.000 1.224 188 L HN 0.415 nan 8.230 nan 0.000 0.416 189 R N 3.397 123.922 120.500 0.041 0.000 2.393 189 R HA 0.696 5.036 4.340 0.000 0.000 0.310 189 R C -0.933 175.381 176.300 0.024 0.000 0.968 189 R CA -0.533 55.582 56.100 0.025 0.000 0.867 189 R CB 1.573 31.880 30.300 0.011 0.000 1.124 189 R HN 0.496 nan 8.270 nan 0.000 0.450 190 L N 1.612 122.848 121.223 0.022 0.000 2.344 190 L HA 0.489 4.829 4.340 0.000 0.000 0.272 190 L C -0.441 176.403 176.870 -0.044 0.000 1.035 190 L CA -0.809 54.034 54.840 0.006 0.000 0.807 190 L CB 1.499 43.589 42.059 0.052 0.000 1.237 190 L HN 0.519 nan 8.230 nan 0.000 0.442 191 D N 0.598 120.942 120.400 -0.094 0.000 2.575 191 D HA 0.444 5.085 4.640 0.000 0.000 0.250 191 D C -0.040 176.108 176.300 -0.252 0.000 1.279 191 D CA -0.399 53.517 54.000 -0.140 0.000 0.925 191 D CB 2.198 42.943 40.800 -0.091 0.000 1.261 191 D HN 0.567 nan 8.370 nan 0.000 0.567 192 A N 3.642 126.225 122.820 -0.395 0.000 2.267 192 A HA 0.122 4.442 4.320 0.000 0.000 0.213 192 A C 0.804 178.135 177.584 -0.423 0.000 1.192 192 A CA -0.139 51.509 52.037 -0.648 0.000 0.851 192 A CB -0.276 17.937 19.000 -1.311 0.000 0.881 192 A HN 0.684 nan 8.150 nan 0.000 0.494 193 N N 0.468 119.016 118.700 -0.253 0.000 2.699 193 N HA -0.252 4.488 4.740 0.000 0.000 0.256 193 N C -0.144 175.286 175.510 -0.133 0.000 0.993 193 N CA 1.368 54.326 53.050 -0.153 0.000 0.759 193 N CB -1.252 37.163 38.487 -0.119 0.000 0.906 193 N HN 0.790 nan 8.380 nan 0.000 0.541 194 Q N -4.479 115.239 119.800 -0.137 0.000 2.385 194 Q HA -0.203 4.138 4.340 0.000 0.000 0.215 194 Q C 1.148 177.131 176.000 -0.028 0.000 0.671 194 Q CA 1.268 57.039 55.803 -0.053 0.000 1.335 194 Q CB -1.763 26.967 28.738 -0.014 0.000 1.425 194 Q HN 0.601 nan 8.270 nan 0.000 0.781 195 G N -1.150 107.560 108.800 -0.150 0.000 2.920 195 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 195 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 195 G C -0.213 174.740 174.900 0.089 0.000 1.159 195 G CA 0.003 45.049 45.100 -0.090 0.000 0.784 195 G HN 0.141 nan 8.290 nan 0.000 0.535 196 W N 0.449 121.767 121.300 0.030 0.000 2.666 196 W HA 0.618 5.278 4.660 0.000 0.000 0.334 196 W C 0.171 176.707 176.519 0.029 0.000 1.051 196 W CA -2.129 55.230 57.345 0.023 0.000 1.224 196 W CB 0.796 30.266 29.460 0.017 0.000 1.405 196 W HN -0.148 nan 8.180 nan 0.000 0.513 197 R N 2.175 122.821 120.500 0.244 0.000 2.679 197 R HA 0.104 4.444 4.340 0.000 0.000 0.269 197 R C -1.321 175.060 176.300 0.135 0.000 1.076 197 R CA -1.047 55.138 56.100 0.142 0.000 1.160 197 R CB 0.141 30.487 30.300 0.076 0.000 1.054 197 R HN 0.074 nan 8.270 nan 0.000 0.507 198 P HA -0.244 nan 4.420 nan 0.000 0.215 198 P C 0.784 178.107 177.300 0.038 0.000 1.157 198 P CA 1.457 64.606 63.100 0.082 0.000 0.874 198 P CB 0.183 31.920 31.700 0.061 0.000 0.790 199 K N 0.022 120.430 120.400 0.014 0.000 2.057 199 K HA -0.203 4.117 4.320 0.000 0.000 0.207 199 K C 2.197 178.760 176.600 -0.063 0.000 1.049 199 K CA 1.464 57.739 56.287 -0.019 0.000 0.931 199 K CB -0.318 32.173 32.500 -0.016 0.000 0.714 199 K HN 0.019 nan 8.250 nan 0.000 0.440 200 E N -0.451 119.706 120.200 -0.071 0.000 2.110 200 E HA -0.200 4.151 4.350 0.000 0.000 0.193 200 E C 1.752 178.148 176.600 -0.340 0.000 0.988 200 E CA 1.065 57.360 56.400 -0.176 0.000 0.804 200 E CB -0.060 29.567 29.700 -0.123 0.000 0.745 200 E HN 0.462 nan 8.360 nan 0.000 0.458 201 A N 0.232 122.935 122.820 -0.194 0.000 1.897 201 A HA -0.092 4.228 4.320 0.000 0.000 0.215 201 A C 2.368 179.851 177.584 -0.167 0.000 1.181 201 A CA 0.977 52.900 52.037 -0.189 0.000 0.620 201 A CB -0.489 18.666 19.000 0.258 0.000 0.821 201 A HN 0.172 nan 8.150 nan 0.000 0.443 202 V N -0.096 119.770 119.914 -0.081 0.000 2.261 202 V HA -0.249 3.871 4.120 0.000 0.000 0.246 202 V C 2.763 178.794 176.094 -0.105 0.000 1.047 202 V CA 2.558 64.823 62.300 -0.058 0.000 1.015 202 V CB -1.353 30.452 31.823 -0.030 0.000 0.642 202 V HN 0.600 nan 8.190 nan 0.000 0.446 203 T N 0.557 115.029 114.554 -0.136 0.000 2.653 203 T HA -0.274 4.076 4.350 0.000 0.000 0.268 203 T C 1.974 176.563 174.700 -0.184 0.000 1.035 203 T CA 2.025 64.038 62.100 -0.144 0.000 1.154 203 T CB -0.496 68.282 68.868 -0.150 0.000 0.862 203 T HN 0.593 nan 8.240 nan 0.000 0.441 204 A N 0.453 123.085 122.820 -0.314 0.000 1.929 204 A HA 0.102 4.422 4.320 0.000 0.000 0.216 204 A C 2.285 179.743 177.584 -0.209 0.000 1.176 204 A CA 0.894 52.722 52.037 -0.348 0.000 0.628 204 A CB -0.603 17.973 19.000 -0.706 0.000 0.816 204 A HN 0.533 nan 8.150 nan 0.000 0.444 205 I N -0.990 119.479 120.570 -0.168 0.000 2.315 205 I HA -0.197 3.973 4.170 0.000 0.000 0.248 205 I C 2.656 178.754 176.117 -0.031 0.000 1.117 205 I CA 0.883 62.161 61.300 -0.037 0.000 1.404 205 I CB -0.261 37.752 38.000 0.021 0.000 1.071 205 I HN 0.231 nan 8.210 nan 0.000 0.419 206 R N 0.724 121.194 120.500 -0.051 0.000 2.148 206 R HA -0.149 4.191 4.340 0.000 0.000 0.227 206 R C 2.187 178.465 176.300 -0.036 0.000 1.103 206 R CA 1.000 57.078 56.100 -0.036 0.000 0.983 206 R CB -0.225 30.051 30.300 -0.041 0.000 0.874 206 R HN 0.325 nan 8.270 nan 0.000 0.451 207 K N 0.150 120.519 120.400 -0.052 0.000 2.155 207 K HA 0.006 4.326 4.320 0.000 0.000 0.203 207 K C 2.028 178.613 176.600 -0.025 0.000 1.052 207 K CA 1.004 57.265 56.287 -0.043 0.000 0.948 207 K CB 0.161 32.624 32.500 -0.062 0.000 0.728 207 K HN 0.057 nan 8.250 nan 0.000 0.448 208 M N -0.344 119.244 119.600 -0.019 0.000 2.334 208 M HA -0.073 4.408 4.480 0.000 0.000 0.266 208 M C 1.678 177.982 176.300 0.006 0.000 1.082 208 M CA 1.217 56.518 55.300 0.002 0.000 1.141 208 M CB 0.085 32.697 32.600 0.020 0.000 1.380 208 M HN 0.100 nan 8.290 nan 0.000 0.440 209 E N 0.702 120.903 120.200 0.002 0.000 2.077 209 E HA -0.201 4.149 4.350 0.000 0.000 0.193 209 E C 1.296 177.897 176.600 0.001 0.000 0.989 209 E CA 1.237 57.639 56.400 0.004 0.000 0.800 209 E CB 0.075 29.776 29.700 0.001 0.000 0.746 209 E HN 0.416 nan 8.360 nan 0.000 0.452 210 D N -0.345 120.052 120.400 -0.004 0.000 2.234 210 D HA -0.027 4.613 4.640 0.000 0.000 0.205 210 D C 1.348 177.646 176.300 -0.003 0.000 0.962 210 D CA 0.797 54.794 54.000 -0.005 0.000 0.855 210 D CB 0.002 40.796 40.800 -0.010 0.000 0.951 210 D HN 0.126 nan 8.370 nan 0.000 0.500 211 A N 0.016 122.835 122.820 -0.002 0.000 2.238 211 A HA 0.408 4.728 4.320 0.000 0.000 0.208 211 A C 1.641 179.228 177.584 0.005 0.000 1.177 211 A CA 0.790 52.828 52.037 0.001 0.000 0.804 211 A CB -0.464 18.536 19.000 0.000 0.000 0.823 211 A HN 0.199 nan 8.150 nan 0.000 0.482 212 G N -0.583 108.221 108.800 0.007 0.000 2.273 212 G HA2 -0.246 3.715 3.960 0.000 0.000 0.280 212 G HA3 -0.246 3.715 3.960 0.000 0.000 0.280 212 G C 0.510 175.418 174.900 0.014 0.000 1.047 212 G CA 0.495 45.601 45.100 0.010 0.000 0.869 212 G HN 0.507 nan 8.290 nan 0.000 0.502 213 L N 0.037 121.270 121.223 0.017 0.000 2.591 213 L HA 0.329 4.669 4.340 0.000 0.000 0.228 213 L C 1.943 178.830 176.870 0.027 0.000 1.133 213 L CA 0.459 55.313 54.840 0.023 0.000 0.880 213 L CB -0.176 41.899 42.059 0.027 0.000 1.033 213 L HN 0.976 nan 8.230 nan 0.000 0.450 214 G N 2.008 110.822 108.800 0.025 0.000 2.381 214 G HA2 -0.236 3.725 3.960 0.000 0.000 0.281 214 G HA3 -0.236 3.725 3.960 0.000 0.000 0.281 214 G C -0.235 174.684 174.900 0.032 0.000 0.984 214 G CA -0.351 44.765 45.100 0.026 0.000 1.339 214 G HN 0.108 nan 8.290 nan 0.000 0.485 215 I N 1.416 122.007 120.570 0.034 0.000 2.304 215 I HA 0.200 4.370 4.170 0.000 0.000 0.291 215 I C 1.360 177.497 176.117 0.033 0.000 1.018 215 I CA -0.648 60.677 61.300 0.040 0.000 1.260 215 I CB 1.099 39.130 38.000 0.053 0.000 1.390 215 I HN 0.671 nan 8.210 nan 0.000 0.475 216 E N 6.485 126.703 120.200 0.029 0.000 2.038 216 E HA -0.142 4.209 4.350 0.000 0.000 0.195 216 E C -0.232 176.378 176.600 0.015 0.000 1.000 216 E CA 1.429 57.840 56.400 0.019 0.000 0.803 216 E CB 0.413 30.123 29.700 0.016 0.000 0.750 216 E HN 0.607 nan 8.360 nan 0.000 0.448 217 L N -3.948 117.286 121.223 0.019 0.000 2.838 217 L HA 0.530 4.871 4.340 0.000 0.000 0.266 217 L C -1.349 175.538 176.870 0.028 0.000 1.040 217 L CA -1.173 53.677 54.840 0.017 0.000 0.906 217 L CB 1.835 43.892 42.059 -0.004 0.000 1.501 217 L HN -0.306 nan 8.230 nan 0.000 0.407 218 V N 0.097 120.030 119.914 0.032 0.000 2.483 218 V HA 0.507 4.627 4.120 0.000 0.000 0.297 218 V C -0.340 175.753 176.094 -0.001 0.000 1.027 218 V CA -0.407 61.914 62.300 0.034 0.000 0.855 218 V CB 1.422 33.308 31.823 0.105 0.000 0.995 218 V HN 0.804 nan 8.190 nan 0.000 0.424 219 E N 2.267 122.444 120.200 -0.039 0.000 2.331 219 E HA 0.261 4.611 4.350 0.000 0.000 0.272 219 E C -0.038 176.517 176.600 -0.075 0.000 1.036 219 E CA -0.566 55.802 56.400 -0.053 0.000 0.864 219 E CB 0.641 30.303 29.700 -0.063 0.000 1.035 219 E HN 0.626 nan 8.360 nan 0.000 0.408 220 Q N 2.574 122.344 119.800 -0.049 0.000 2.357 220 Q HA -0.187 4.153 4.340 0.000 0.000 0.366 220 Q C -1.847 174.105 176.000 -0.081 0.000 1.256 220 Q CA 0.225 56.000 55.803 -0.048 0.000 1.183 220 Q CB -0.210 28.499 28.738 -0.049 0.000 1.346 220 Q HN 0.349 nan 8.270 nan 0.000 0.307 221 P HA -0.097 nan 4.420 nan 0.000 0.221 221 P C 0.366 177.698 177.300 0.054 0.000 1.150 221 P CA 1.476 64.567 63.100 -0.015 0.000 0.800 221 P CB 0.076 31.916 31.700 0.234 0.000 0.787 222 V N -4.108 115.850 119.914 0.074 0.000 3.103 222 V HA 0.519 4.639 4.120 0.000 0.000 0.318 222 V C 0.191 176.338 176.094 0.087 0.000 1.114 222 V CA -1.577 60.791 62.300 0.114 0.000 1.020 222 V CB 0.639 32.541 31.823 0.131 0.000 1.085 222 V HN -0.069 nan 8.190 nan 0.000 0.446 223 H N 1.638 120.728 119.070 0.034 0.000 3.092 223 H HA 0.076 4.632 4.556 0.001 0.000 0.332 223 H C 1.476 176.818 175.328 0.023 0.000 1.029 223 H CA 1.280 57.342 56.048 0.023 0.000 1.376 223 H CB 1.013 30.790 29.762 0.024 0.000 1.329 223 H HN 0.880 nan 8.280 nan 0.000 0.598 224 K N 2.568 122.637 120.400 -0.551 0.000 2.211 224 K HA -0.119 4.202 4.320 0.000 0.000 0.203 224 K C 0.464 176.944 176.600 -0.200 0.000 1.050 224 K CA 1.706 57.814 56.287 -0.297 0.000 0.945 224 K CB 0.320 32.669 32.500 -0.253 0.000 0.732 224 K HN 0.527 nan 8.250 nan 0.000 0.451 225 D N 1.150 121.416 120.400 -0.222 0.000 2.349 225 D HA -0.059 4.582 4.640 0.000 0.000 0.215 225 D C -0.167 176.195 176.300 0.103 0.000 1.016 225 D CA 0.619 54.632 54.000 0.022 0.000 0.870 225 D CB -0.019 40.863 40.800 0.136 0.000 0.917 225 D HN 0.233 nan 8.370 nan 0.000 0.524 226 D N 1.076 121.560 120.400 0.141 0.000 2.558 226 D HA 0.013 4.654 4.640 0.000 0.000 0.221 226 D C 1.123 177.465 176.300 0.071 0.000 1.143 226 D CA -0.277 53.797 54.000 0.123 0.000 1.010 226 D CB 0.283 41.180 40.800 0.161 0.000 1.068 226 D HN -0.086 nan 8.370 nan 0.000 0.511 227 L N 3.059 124.314 121.223 0.052 0.000 2.109 227 L HA 0.101 4.441 4.340 0.000 0.000 0.207 227 L C 2.016 178.907 176.870 0.036 0.000 1.086 227 L CA 1.609 56.472 54.840 0.038 0.000 0.760 227 L CB -0.352 41.727 42.059 0.033 0.000 0.910 227 L HN 0.331 nan 8.230 nan 0.000 0.437 228 A N -0.883 121.960 122.820 0.038 0.000 1.968 228 A HA 0.054 4.374 4.320 0.000 0.000 0.217 228 A C 2.260 179.865 177.584 0.036 0.000 1.169 228 A CA 1.167 53.223 52.037 0.032 0.000 0.638 228 A CB -1.253 17.765 19.000 0.029 0.000 0.812 228 A HN 0.485 nan 8.150 nan 0.000 0.446 229 G N -0.320 108.508 108.800 0.046 0.000 2.403 229 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 229 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 229 G C 1.460 176.394 174.900 0.057 0.000 1.154 229 G CA 0.977 46.109 45.100 0.053 0.000 0.784 229 G HN 0.428 nan 8.290 nan 0.000 0.538 230 L N 0.727 121.983 121.223 0.055 0.000 2.042 230 L HA 0.043 4.383 4.340 0.000 0.000 0.210 230 L C 2.665 179.559 176.870 0.039 0.000 1.076 230 L CA 2.351 57.221 54.840 0.050 0.000 0.749 230 L CB -0.337 41.746 42.059 0.039 0.000 0.893 230 L HN 0.221 nan 8.230 nan 0.000 0.432 231 K N -0.453 119.966 120.400 0.031 0.000 2.097 231 K HA -0.264 4.056 4.320 0.000 0.000 0.206 231 K C 2.278 178.892 176.600 0.023 0.000 1.049 231 K CA 1.645 57.945 56.287 0.022 0.000 0.933 231 K CB -0.079 32.430 32.500 0.016 0.000 0.717 231 K HN 0.291 nan 8.250 nan 0.000 0.442 232 K N 0.280 120.697 120.400 0.027 0.000 2.057 232 K HA -0.110 4.210 4.320 0.000 0.000 0.207 232 K C 1.739 178.355 176.600 0.028 0.000 1.049 232 K CA 1.395 57.696 56.287 0.025 0.000 0.931 232 K CB 0.047 32.562 32.500 0.026 0.000 0.714 232 K HN -0.019 nan 8.250 nan 0.000 0.440 233 V N 0.792 120.730 119.914 0.041 0.000 2.307 233 V HA -0.229 3.891 4.120 0.000 0.000 0.245 233 V C 2.153 178.270 176.094 0.039 0.000 1.045 233 V CA 2.290 64.619 62.300 0.048 0.000 1.024 233 V CB -0.737 31.134 31.823 0.082 0.000 0.651 233 V HN 0.470 nan 8.190 nan 0.000 0.449 234 T N -0.134 114.441 114.554 0.035 0.000 2.685 234 T HA -0.229 4.121 4.350 0.000 0.000 0.268 234 T C 1.522 176.232 174.700 0.016 0.000 1.034 234 T CA 1.960 64.074 62.100 0.024 0.000 1.149 234 T CB -0.328 68.550 68.868 0.017 0.000 0.860 234 T HN 0.462 nan 8.240 nan 0.000 0.449 235 D N 0.169 120.577 120.400 0.014 0.000 2.354 235 D HA 0.267 4.907 4.640 0.000 0.000 0.209 235 D C 1.695 177.999 176.300 0.007 0.000 1.015 235 D CA 0.308 54.312 54.000 0.008 0.000 0.867 235 D CB 0.060 40.864 40.800 0.007 0.000 0.933 235 D HN 0.413 nan 8.370 nan 0.000 0.520 236 A N 0.248 123.074 122.820 0.009 0.000 2.348 236 A HA 0.228 4.548 4.320 0.000 0.000 0.224 236 A C 1.048 178.634 177.584 0.003 0.000 1.227 236 A CA 0.206 52.246 52.037 0.005 0.000 0.885 236 A CB 0.018 19.020 19.000 0.003 0.000 0.933 236 A HN 0.210 nan 8.150 nan 0.000 0.506 237 T N -4.185 110.374 114.554 0.009 0.000 2.910 237 T HA 0.538 4.888 4.350 0.000 0.000 0.287 237 T C -0.677 174.028 174.700 0.009 0.000 1.050 237 T CA -0.467 61.638 62.100 0.009 0.000 1.011 237 T CB 1.574 70.453 68.868 0.017 0.000 1.195 237 T HN -0.085 nan 8.240 nan 0.000 0.540 238 D N 0.609 121.015 120.400 0.009 0.000 2.462 238 D HA 0.236 4.876 4.640 0.000 0.000 0.221 238 D C -0.299 176.008 176.300 0.012 0.000 1.173 238 D CA -0.002 54.002 54.000 0.008 0.000 0.831 238 D CB 0.440 41.243 40.800 0.006 0.000 1.001 238 D HN 0.544 nan 8.370 nan 0.000 0.499 239 T N 1.938 116.503 114.554 0.018 0.000 2.779 239 T HA 0.374 4.724 4.350 0.000 0.000 0.280 239 T C -2.584 172.130 174.700 0.023 0.000 0.987 239 T CA -1.607 60.507 62.100 0.024 0.000 0.966 239 T CB 2.222 71.112 68.868 0.036 0.000 0.933 239 T HN -0.187 nan 8.240 nan 0.000 0.442 240 P HA 0.118 nan 4.420 nan 0.000 0.262 240 P C -0.678 176.631 177.300 0.016 0.000 1.182 240 P CA -0.222 62.883 63.100 0.008 0.000 0.761 240 P CB 0.261 31.960 31.700 -0.002 0.000 0.795 241 I N 4.164 124.743 120.570 0.015 0.000 2.354 241 I HA 0.379 4.550 4.170 0.000 0.000 0.292 241 I C 0.321 176.440 176.117 0.003 0.000 0.989 241 I CA -0.676 60.636 61.300 0.020 0.000 1.188 241 I CB 1.002 39.021 38.000 0.032 0.000 1.342 241 I HN 0.383 nan 8.210 nan 0.000 0.457 242 M N 5.880 125.477 119.600 -0.005 0.000 2.101 242 M HA 0.615 5.095 4.480 0.000 0.000 0.340 242 M C -0.212 176.079 176.300 -0.016 0.000 1.057 242 M CA -0.531 54.758 55.300 -0.019 0.000 0.984 242 M CB 1.238 33.818 32.600 -0.034 0.000 1.560 242 M HN 0.702 nan 8.290 nan 0.000 0.435 243 A N 3.727 126.541 122.820 -0.010 0.000 2.477 243 A HA 0.198 4.518 4.320 0.000 0.000 0.246 243 A C -0.104 177.474 177.584 -0.010 0.000 1.078 243 A CA -0.018 52.017 52.037 -0.002 0.000 0.770 243 A CB 0.221 19.226 19.000 0.008 0.000 1.011 243 A HN 0.967 nan 8.150 nan 0.000 0.494 244 D N 0.703 121.098 120.400 -0.008 0.000 3.040 244 D HA 0.036 4.676 4.640 0.000 0.000 0.221 244 D C 1.288 177.601 176.300 0.022 0.000 1.515 244 D CA 0.485 54.474 54.000 -0.017 0.000 1.379 244 D CB -0.274 40.504 40.800 -0.036 0.000 0.992 244 D HN 0.465 nan 8.370 nan 0.000 0.234 245 E N 0.175 120.403 120.200 0.046 0.000 2.338 245 E HA 0.017 4.367 4.350 0.000 0.000 0.197 245 E C 1.911 178.634 176.600 0.205 0.000 1.007 245 E CA 0.475 56.980 56.400 0.175 0.000 0.849 245 E CB -0.063 29.709 29.700 0.120 0.000 0.774 245 E HN 0.038 nan 8.360 nan 0.000 0.506 246 S N -0.288 115.465 115.700 0.088 0.000 2.419 246 S HA -0.053 4.418 4.470 0.000 0.000 0.233 246 S C 0.563 175.235 174.600 0.119 0.000 1.016 246 S CA 0.595 58.833 58.200 0.063 0.000 0.974 246 S CB 0.242 63.462 63.200 0.032 0.000 0.786 246 S HN -0.008 nan 8.310 nan 0.000 0.492 247 V N 1.982 121.997 119.914 0.168 0.000 2.357 247 V HA 0.356 4.476 4.120 0.000 0.000 0.281 247 V C -0.361 175.868 176.094 0.225 0.000 1.015 247 V CA -0.406 61.993 62.300 0.165 0.000 0.827 247 V CB 1.085 32.957 31.823 0.081 0.000 1.018 247 V HN 0.243 nan 8.190 nan 0.000 0.432 248 F N 1.793 121.737 119.950 -0.010 0.000 2.343 248 F HA 0.145 4.672 4.527 0.000 0.000 0.286 248 F C 1.635 177.429 175.800 -0.010 0.000 1.057 248 F CA 0.874 58.865 58.000 -0.014 0.000 1.365 248 F CB 0.198 39.185 39.000 -0.021 0.000 1.114 248 F HN 0.531 nan 8.300 nan 0.000 0.545 249 T N -3.369 111.302 114.554 0.195 0.000 2.942 249 T HA 0.381 4.731 4.350 0.000 0.000 0.289 249 T C -2.072 172.685 174.700 0.094 0.000 1.044 249 T CA -2.193 59.975 62.100 0.113 0.000 1.023 249 T CB 2.015 70.938 68.868 0.091 0.000 1.123 249 T HN -0.327 nan 8.240 nan 0.000 0.512 250 P HA -0.188 nan 4.420 nan 0.000 0.216 250 P C 1.670 179.045 177.300 0.124 0.000 1.167 250 P CA 1.208 64.366 63.100 0.097 0.000 0.914 250 P CB 0.023 31.768 31.700 0.076 0.000 0.793 251 R N -0.018 120.533 120.500 0.086 0.000 2.103 251 R HA -0.200 4.141 4.340 0.000 0.000 0.242 251 R C 2.329 178.710 176.300 0.136 0.000 1.142 251 R CA 1.879 58.028 56.100 0.082 0.000 0.960 251 R CB -1.048 29.269 30.300 0.028 0.000 0.858 251 R HN 0.234 nan 8.270 nan 0.000 0.439 252 Q N -1.072 118.794 119.800 0.110 0.000 2.123 252 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 252 Q C 2.088 178.157 176.000 0.114 0.000 0.966 252 Q CA 1.389 57.254 55.803 0.104 0.000 0.845 252 Q CB -0.062 28.732 28.738 0.093 0.000 0.907 252 Q HN 0.497 nan 8.270 nan 0.000 0.439 253 A N 0.359 123.251 122.820 0.121 0.000 1.902 253 A HA -0.200 4.120 4.320 0.000 0.000 0.217 253 A C 1.836 179.485 177.584 0.108 0.000 1.181 253 A CA 1.049 53.145 52.037 0.098 0.000 0.623 253 A CB -0.822 18.233 19.000 0.093 0.000 0.818 253 A HN 0.470 nan 8.150 nan 0.000 0.443 254 F N 0.809 120.774 119.950 0.025 0.000 2.091 254 F HA -0.233 4.295 4.527 0.000 0.000 0.299 254 F C 2.263 178.074 175.800 0.018 0.000 1.103 254 F CA 2.389 60.401 58.000 0.021 0.000 1.228 254 F CB -0.190 38.823 39.000 0.022 0.000 0.984 254 F HN 0.407 nan 8.300 nan 0.000 0.477 255 E N -0.260 120.071 120.200 0.219 0.000 2.106 255 E HA -0.157 4.193 4.350 0.000 0.000 0.192 255 E C 2.071 178.676 176.600 0.009 0.000 0.984 255 E CA 1.546 58.017 56.400 0.118 0.000 0.806 255 E CB -0.377 29.405 29.700 0.137 0.000 0.750 255 E HN 0.275 nan 8.360 nan 0.000 0.458 256 V N 0.694 120.615 119.914 0.012 0.000 2.358 256 V HA -0.233 3.887 4.120 0.000 0.000 0.246 256 V C 2.323 178.387 176.094 -0.050 0.000 1.047 256 V CA 1.614 63.909 62.300 -0.007 0.000 1.035 256 V CB -0.369 31.460 31.823 0.010 0.000 0.658 256 V HN 0.336 nan 8.190 nan 0.000 0.452 257 L N -0.305 120.860 121.223 -0.095 0.000 2.072 257 L HA -0.205 4.135 4.340 0.000 0.000 0.205 257 L C 2.642 179.402 176.870 -0.185 0.000 1.079 257 L CA 1.905 56.662 54.840 -0.139 0.000 0.752 257 L CB -0.717 41.239 42.059 -0.171 0.000 0.906 257 L HN 0.419 nan 8.230 nan 0.000 0.436 258 Q N 0.486 120.123 119.800 -0.272 0.000 2.077 258 Q HA -0.253 4.088 4.340 0.000 0.000 0.206 258 Q C 1.882 177.815 176.000 -0.112 0.000 0.989 258 Q CA 2.660 58.315 55.803 -0.246 0.000 0.853 258 Q CB -0.197 28.399 28.738 -0.237 0.000 0.907 258 Q HN 0.554 nan 8.270 nan 0.000 0.418 259 T N -2.793 111.719 114.554 -0.071 0.000 3.107 259 T HA 0.205 4.555 4.350 0.000 0.000 0.249 259 T C 0.118 174.800 174.700 -0.031 0.000 1.096 259 T CA 0.131 62.211 62.100 -0.034 0.000 1.012 259 T CB -0.097 68.765 68.868 -0.010 0.000 0.977 259 T HN 0.446 nan 8.240 nan 0.000 0.527 260 R N 0.755 121.229 120.500 -0.044 0.000 3.322 260 R HA -0.143 4.197 4.340 0.000 0.000 0.253 260 R C 0.727 177.017 176.300 -0.017 0.000 0.987 260 R CA 0.505 56.585 56.100 -0.033 0.000 0.666 260 R CB -2.523 27.759 30.300 -0.030 0.000 1.072 260 R HN 0.386 nan 8.270 nan 0.000 0.447 261 S N -0.799 114.894 115.700 -0.012 0.000 2.527 261 S HA 0.227 4.697 4.470 0.000 0.000 0.222 261 S C 0.763 175.365 174.600 0.005 0.000 0.985 261 S CA 0.599 58.800 58.200 0.002 0.000 0.921 261 S CB 0.561 63.766 63.200 0.008 0.000 0.772 261 S HN 0.659 nan 8.310 nan 0.000 0.529 262 A N 0.280 123.098 122.820 -0.003 0.000 2.594 262 A HA 0.575 4.895 4.320 0.000 0.000 0.291 262 A C -0.454 177.124 177.584 -0.011 0.000 1.105 262 A CA -0.611 51.425 52.037 -0.002 0.000 0.694 262 A CB 0.630 19.630 19.000 -0.000 0.000 1.291 262 A HN 0.048 nan 8.150 nan 0.000 0.410 263 D N -0.348 120.046 120.400 -0.010 0.000 2.240 263 D HA 0.190 4.830 4.640 0.000 0.000 0.206 263 D C 0.229 176.514 176.300 -0.025 0.000 0.963 263 D CA 1.212 55.202 54.000 -0.017 0.000 0.863 263 D CB 0.309 41.102 40.800 -0.012 0.000 0.973 263 D HN 0.401 nan 8.370 nan 0.000 0.501 264 L N 0.103 121.310 121.223 -0.025 0.000 2.341 264 L HA 0.523 4.863 4.340 0.000 0.000 0.254 264 L C -0.841 176.010 176.870 -0.031 0.000 1.040 264 L CA -0.887 53.932 54.840 -0.036 0.000 0.837 264 L CB 2.819 44.851 42.059 -0.046 0.000 1.425 264 L HN -0.291 nan 8.230 nan 0.000 0.414 265 I N 0.960 121.508 120.570 -0.037 0.000 2.545 265 I HA 0.293 4.464 4.170 0.000 0.000 0.292 265 I C -0.688 175.404 176.117 -0.041 0.000 1.040 265 I CA -0.541 60.743 61.300 -0.027 0.000 1.068 265 I CB 2.107 40.102 38.000 -0.009 0.000 1.251 265 I HN 0.490 nan 8.210 nan 0.000 0.424 266 N N 7.382 126.057 118.700 -0.041 0.000 2.406 266 N HA 0.382 5.123 4.740 0.000 0.000 0.251 266 N C -0.979 174.509 175.510 -0.037 0.000 1.069 266 N CA -0.109 52.910 53.050 -0.052 0.000 0.947 266 N CB 0.699 39.149 38.487 -0.061 0.000 1.111 266 N HN 0.465 nan 8.380 nan 0.000 0.497 267 I N 2.997 123.562 120.570 -0.009 0.000 2.353 267 I HA 0.263 4.433 4.170 0.000 0.000 0.293 267 I C 0.367 176.490 176.117 0.009 0.000 0.992 267 I CA -0.427 60.883 61.300 0.018 0.000 1.268 267 I CB 1.032 39.106 38.000 0.124 0.000 1.387 267 I HN 0.206 nan 8.210 nan 0.000 0.478 268 K N 5.641 126.003 120.400 -0.063 0.000 2.427 268 K HA 0.443 4.763 4.320 0.000 0.000 0.252 268 K C 0.494 177.027 176.600 -0.112 0.000 0.931 268 K CA -0.774 55.473 56.287 -0.066 0.000 0.793 268 K CB 2.623 35.047 32.500 -0.128 0.000 1.211 268 K HN 0.508 nan 8.250 nan 0.000 0.426 269 L N 1.434 122.606 121.223 -0.086 0.000 2.013 269 L HA -0.237 4.103 4.340 0.000 0.000 0.212 269 L C 2.049 178.848 176.870 -0.118 0.000 1.073 269 L CA 1.331 56.095 54.840 -0.127 0.000 0.753 269 L CB -0.371 41.624 42.059 -0.107 0.000 0.890 269 L HN 0.740 nan 8.230 nan 0.000 0.432 270 M N 0.017 119.550 119.600 -0.111 0.000 2.108 270 M HA -0.213 4.267 4.480 0.000 0.000 0.261 270 M C 2.195 178.406 176.300 -0.147 0.000 1.066 270 M CA 1.762 56.999 55.300 -0.106 0.000 1.107 270 M CB -0.908 31.632 32.600 -0.100 0.000 1.356 270 M HN 0.190 nan 8.290 nan 0.000 0.406 271 K N -0.550 119.670 120.400 -0.299 0.000 2.062 271 K HA 0.022 4.343 4.320 0.000 0.000 0.205 271 K C 1.845 178.357 176.600 -0.147 0.000 1.051 271 K CA 1.353 57.325 56.287 -0.525 0.000 0.941 271 K CB -0.222 31.704 32.500 -0.957 0.000 0.719 271 K HN 0.293 nan 8.250 nan 0.000 0.440 272 A N 0.508 123.254 122.820 -0.124 0.000 2.206 272 A HA 0.147 4.467 4.320 0.000 0.000 0.211 272 A C 1.395 178.959 177.584 -0.033 0.000 1.158 272 A CA 0.895 52.899 52.037 -0.055 0.000 0.761 272 A CB -0.436 18.503 19.000 -0.101 0.000 0.801 272 A HN 0.448 nan 8.150 nan 0.000 0.473 273 G N -2.613 106.168 108.800 -0.032 0.000 2.143 273 G HA2 0.237 4.197 3.960 0.000 0.000 0.248 273 G HA3 0.237 4.197 3.960 0.000 0.000 0.248 273 G C 1.228 176.110 174.900 -0.031 0.000 0.991 273 G CA 0.683 45.773 45.100 -0.017 0.000 0.689 273 G HN 2.351 nan 8.290 nan 0.000 0.522 274 G N -1.499 107.256 108.800 -0.075 0.000 2.280 274 G HA2 0.194 4.154 3.960 0.000 0.000 0.277 274 G HA3 0.194 4.154 3.960 0.000 0.000 0.277 274 G C 0.593 175.355 174.900 -0.229 0.000 1.288 274 G CA -0.038 45.001 45.100 -0.101 0.000 1.075 274 G HN 0.806 nan 8.290 nan 0.000 0.480 275 I N 1.433 121.812 120.570 -0.318 0.000 2.584 275 I HA -0.005 4.166 4.170 0.000 0.000 0.255 275 I C 3.023 178.866 176.117 -0.457 0.000 1.145 275 I CA 1.835 62.763 61.300 -0.620 0.000 1.462 275 I CB -0.137 37.281 38.000 -0.970 0.000 1.102 275 I HN 0.629 nan 8.210 nan 0.000 0.433 276 S N 0.971 116.582 115.700 -0.148 0.000 2.383 276 S HA -0.127 4.343 4.470 0.000 0.000 0.229 276 S C 2.136 176.720 174.600 -0.028 0.000 1.030 276 S CA 1.295 59.507 58.200 0.020 0.000 1.002 276 S CB -1.200 62.095 63.200 0.157 0.000 0.829 276 S HN 0.456 nan 8.310 nan 0.000 0.467 277 G N 0.995 109.758 108.800 -0.061 0.000 2.408 277 G HA2 0.255 4.215 3.960 0.000 0.000 0.215 277 G HA3 0.255 4.215 3.960 0.000 0.000 0.215 277 G C 1.649 176.496 174.900 -0.088 0.000 1.156 277 G CA 0.571 45.646 45.100 -0.042 0.000 0.793 277 G HN 0.766 nan 8.290 nan 0.000 0.535 278 A N 0.835 123.509 122.820 -0.244 0.000 1.898 278 A HA 0.004 4.324 4.320 0.000 0.000 0.216 278 A C 2.100 179.599 177.584 -0.141 0.000 1.181 278 A CA 1.962 53.797 52.037 -0.338 0.000 0.620 278 A CB -0.413 18.063 19.000 -0.874 0.000 0.819 278 A HN 0.456 nan 8.150 nan 0.000 0.442 279 E N -0.039 120.055 120.200 -0.177 0.000 2.077 279 E HA -0.208 4.142 4.350 0.000 0.000 0.193 279 E C 1.914 178.604 176.600 0.151 0.000 0.989 279 E CA 1.445 57.956 56.400 0.186 0.000 0.800 279 E CB -0.091 29.684 29.700 0.126 0.000 0.746 279 E HN 0.611 nan 8.360 nan 0.000 0.452 280 K N 0.015 120.462 120.400 0.078 0.000 2.097 280 K HA -0.085 4.235 4.320 0.000 0.000 0.205 280 K C 2.099 178.756 176.600 0.095 0.000 1.050 280 K CA 1.158 57.495 56.287 0.084 0.000 0.938 280 K CB -0.013 32.527 32.500 0.067 0.000 0.718 280 K HN 0.212 nan 8.250 nan 0.000 0.442 281 I N 1.366 121.990 120.570 0.089 0.000 2.233 281 I HA -0.284 3.886 4.170 0.000 0.000 0.243 281 I C 2.413 178.589 176.117 0.098 0.000 1.093 281 I CA 0.966 62.320 61.300 0.091 0.000 1.380 281 I CB -0.345 37.699 38.000 0.074 0.000 1.067 281 I HN 0.296 nan 8.210 nan 0.000 0.413 282 N N 1.383 120.169 118.700 0.144 0.000 2.149 282 N HA -0.210 4.530 4.740 0.000 0.000 0.188 282 N C 1.904 177.456 175.510 0.070 0.000 1.019 282 N CA 1.649 54.769 53.050 0.117 0.000 0.857 282 N CB 0.111 38.705 38.487 0.179 0.000 0.997 282 N HN 0.355 nan 8.380 nan 0.000 0.426 283 A N 1.160 124.033 122.820 0.089 0.000 1.897 283 A HA -0.058 4.262 4.320 0.000 0.000 0.215 283 A C 2.336 179.955 177.584 0.057 0.000 1.181 283 A CA 0.810 52.886 52.037 0.066 0.000 0.620 283 A CB -0.497 18.552 19.000 0.081 0.000 0.821 283 A HN 0.339 nan 8.150 nan 0.000 0.443 284 M N -0.498 119.147 119.600 0.074 0.000 2.080 284 M HA -0.222 4.259 4.480 0.000 0.000 0.260 284 M C 2.469 178.785 176.300 0.027 0.000 1.068 284 M CA 1.689 57.033 55.300 0.073 0.000 1.109 284 M CB -0.292 32.373 32.600 0.109 0.000 1.342 284 M HN 0.505 nan 8.290 nan 0.000 0.405 285 A N -0.621 122.211 122.820 0.021 0.000 1.898 285 A HA -0.214 4.106 4.320 0.000 0.000 0.216 285 A C 1.902 179.477 177.584 -0.016 0.000 1.181 285 A CA 1.855 53.888 52.037 -0.007 0.000 0.620 285 A CB -0.785 18.212 19.000 -0.006 0.000 0.819 285 A HN 0.592 nan 8.150 nan 0.000 0.442 286 E N -0.106 120.089 120.200 -0.010 0.000 2.085 286 E HA -0.162 4.188 4.350 0.000 0.000 0.194 286 E C 2.125 178.718 176.600 -0.013 0.000 0.994 286 E CA 1.023 57.411 56.400 -0.019 0.000 0.801 286 E CB -0.240 29.449 29.700 -0.018 0.000 0.743 286 E HN 0.554 nan 8.360 nan 0.000 0.453 287 A N 0.075 122.895 122.820 -0.001 0.000 1.978 287 A HA -0.183 4.138 4.320 0.000 0.000 0.220 287 A C 2.189 179.763 177.584 -0.016 0.000 1.170 287 A CA 1.388 53.426 52.037 0.001 0.000 0.636 287 A CB -0.466 18.545 19.000 0.018 0.000 0.810 287 A HN 0.488 nan 8.150 nan 0.000 0.448 288 C N -1.279 118.003 119.300 -0.029 0.000 2.697 288 C HA 0.482 4.942 4.460 0.000 0.000 0.267 288 C C 1.760 176.728 174.990 -0.037 0.000 1.278 288 C CA -0.030 58.961 59.018 -0.044 0.000 1.708 288 C CB -1.081 26.618 27.740 -0.069 0.000 1.860 288 C HN 1.105 nan 8.230 nan 0.000 0.589 289 G N 1.120 109.901 108.800 -0.031 0.000 2.212 289 G HA2 -0.178 3.782 3.960 0.000 0.000 0.255 289 G HA3 -0.178 3.782 3.960 0.000 0.000 0.255 289 G C -0.241 174.639 174.900 -0.034 0.000 1.062 289 G CA 0.336 45.418 45.100 -0.030 0.000 0.815 289 G HN 0.431 nan 8.290 nan 0.000 0.497 290 V N 0.269 120.160 119.914 -0.038 0.000 2.487 290 V HA 0.441 4.561 4.120 0.000 0.000 0.298 290 V C 0.440 176.505 176.094 -0.049 0.000 1.028 290 V CA -0.979 61.297 62.300 -0.041 0.000 0.860 290 V CB 1.756 33.556 31.823 -0.038 0.000 0.991 290 V HN 0.440 nan 8.190 nan 0.000 0.427 291 E N 2.280 122.445 120.200 -0.060 0.000 2.349 291 E HA 0.470 4.820 4.350 0.000 0.000 0.262 291 E C -0.932 175.614 176.600 -0.089 0.000 1.088 291 E CA -0.392 55.958 56.400 -0.083 0.000 0.899 291 E CB 1.375 31.019 29.700 -0.093 0.000 1.044 291 E HN 0.638 nan 8.360 nan 0.000 0.420 292 C N 1.688 120.919 119.300 -0.115 0.000 2.614 292 C HA 0.495 4.956 4.460 0.000 0.000 0.320 292 C C -0.098 174.776 174.990 -0.192 0.000 1.200 292 C CA -0.703 58.247 59.018 -0.113 0.000 1.700 292 C CB 1.085 28.788 27.740 -0.062 0.000 2.275 292 C HN 0.753 nan 8.230 nan 0.000 0.492 293 M N 1.919 121.410 119.600 -0.181 0.000 2.423 293 M HA 0.683 5.163 4.480 0.000 0.000 0.335 293 M C -1.218 174.984 176.300 -0.164 0.000 1.177 293 M CA -0.157 54.987 55.300 -0.261 0.000 1.038 293 M CB 1.090 33.553 32.600 -0.228 0.000 1.641 293 M HN 0.516 nan 8.290 nan 0.000 0.455 294 V N 3.729 123.532 119.914 -0.185 0.000 2.459 294 V HA 0.821 4.941 4.120 0.000 0.000 0.295 294 V C 0.423 176.454 176.094 -0.104 0.000 1.029 294 V CA -0.412 61.898 62.300 0.017 0.000 0.874 294 V CB 1.095 33.099 31.823 0.301 0.000 0.985 294 V HN 1.049 nan 8.190 nan 0.000 0.438 295 G N 2.712 111.534 108.800 0.037 0.000 3.262 295 G HA2 0.873 4.833 3.960 0.000 0.000 0.229 295 G HA3 0.873 4.833 3.960 0.000 0.000 0.229 295 G C -0.594 174.422 174.900 0.192 0.000 1.280 295 G CA 0.040 45.156 45.100 0.027 0.000 0.951 295 G HN 1.007 nan 8.290 nan 0.000 0.589 296 S N -1.586 114.170 115.700 0.093 0.000 2.656 296 S HA 0.677 5.147 4.470 0.000 0.000 0.273 296 S C -0.309 174.262 174.600 -0.049 0.000 1.168 296 S CA -0.829 57.398 58.200 0.045 0.000 0.817 296 S CB 1.540 64.790 63.200 0.085 0.000 1.146 296 S HN 0.482 nan 8.310 nan 0.000 0.475 297 M N 0.718 120.273 119.600 -0.074 0.000 1.917 297 M HA 0.444 4.925 4.480 0.000 0.000 0.208 297 M C 0.217 176.410 176.300 -0.179 0.000 1.215 297 M CA -0.717 54.513 55.300 -0.117 0.000 0.944 297 M CB -0.553 31.996 32.600 -0.085 0.000 1.225 297 M HN 0.613 nan 8.290 nan 0.000 0.519 298 I N 1.839 122.271 120.570 -0.230 0.000 2.389 298 I HA 0.092 4.262 4.170 0.000 0.000 0.295 298 I C 0.063 176.103 176.117 -0.129 0.000 1.117 298 I CA 0.509 61.652 61.300 -0.261 0.000 1.317 298 I CB -1.357 36.474 38.000 -0.281 0.000 1.431 298 I HN 0.530 nan 8.210 nan 0.000 0.521 299 E N 3.127 123.267 120.200 -0.100 0.000 2.369 299 E HA 0.421 4.772 4.350 0.000 0.000 0.270 299 E C 0.037 176.630 176.600 -0.012 0.000 0.909 299 E CA -0.754 55.623 56.400 -0.040 0.000 0.775 299 E CB 2.036 31.714 29.700 -0.038 0.000 1.270 299 E HN 0.585 nan 8.360 nan 0.000 0.445 300 T N -1.716 112.862 114.554 0.041 0.000 2.729 300 T HA 0.121 4.472 4.350 0.000 0.000 0.298 300 T C 1.148 175.884 174.700 0.060 0.000 1.013 300 T CA -0.400 61.757 62.100 0.096 0.000 0.957 300 T CB 0.810 69.831 68.868 0.255 0.000 1.130 300 T HN 0.556 nan 8.240 nan 0.000 0.526 301 K N -0.627 119.839 120.400 0.110 0.000 2.152 301 K HA -0.122 4.199 4.320 0.000 0.000 0.206 301 K C 2.068 178.598 176.600 -0.116 0.000 1.048 301 K CA 1.239 57.560 56.287 0.057 0.000 0.933 301 K CB -0.461 32.117 32.500 0.130 0.000 0.721 301 K HN 0.517 nan 8.250 nan 0.000 0.447 302 L N 0.469 121.514 121.223 -0.296 0.000 2.017 302 L HA -0.032 4.308 4.340 0.000 0.000 0.208 302 L C 2.103 178.803 176.870 -0.284 0.000 1.073 302 L CA 2.447 56.970 54.840 -0.530 0.000 0.745 302 L CB -1.131 40.296 42.059 -1.054 0.000 0.894 302 L HN 0.216 nan 8.230 nan 0.000 0.432 303 G N -0.385 108.304 108.800 -0.185 0.000 2.421 303 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 303 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 303 G C 1.464 176.277 174.900 -0.144 0.000 1.143 303 G CA 0.698 45.723 45.100 -0.126 0.000 0.784 303 G HN 0.370 nan 8.290 nan 0.000 0.541 304 I N 1.647 122.127 120.570 -0.151 0.000 2.394 304 I HA -0.062 4.108 4.170 0.000 0.000 0.251 304 I C 2.766 178.661 176.117 -0.371 0.000 1.136 304 I CA 1.065 62.211 61.300 -0.257 0.000 1.425 304 I CB -1.290 36.638 38.000 -0.121 0.000 1.079 304 I HN 0.069 nan 8.210 nan 0.000 0.425 305 T N 1.155 115.564 114.554 -0.241 0.000 2.777 305 T HA -0.061 4.290 4.350 0.000 0.000 0.266 305 T C 2.056 176.664 174.700 -0.152 0.000 1.040 305 T CA 1.434 63.421 62.100 -0.188 0.000 1.141 305 T CB -0.145 68.610 68.868 -0.189 0.000 0.868 305 T HN 0.418 nan 8.240 nan 0.000 0.444 306 A N 1.417 124.126 122.820 -0.186 0.000 1.898 306 A HA 0.193 4.514 4.320 0.000 0.000 0.216 306 A C 2.626 180.185 177.584 -0.042 0.000 1.181 306 A CA 1.779 53.737 52.037 -0.131 0.000 0.620 306 A CB -1.094 17.838 19.000 -0.113 0.000 0.819 306 A HN 0.490 nan 8.150 nan 0.000 0.442 307 A N -0.022 122.735 122.820 -0.105 0.000 1.877 307 A HA 0.139 4.460 4.320 0.000 0.000 0.216 307 A C 2.505 180.083 177.584 -0.009 0.000 1.186 307 A CA 2.181 54.209 52.037 -0.013 0.000 0.620 307 A CB -1.097 17.873 19.000 -0.049 0.000 0.822 307 A HN 1.121 nan 8.150 nan 0.000 0.443 308 A N -1.446 121.122 122.820 -0.421 0.000 2.019 308 A HA -0.183 4.137 4.320 0.000 0.000 0.219 308 A C 1.977 179.563 177.584 0.002 0.000 1.164 308 A CA 1.486 53.345 52.037 -0.298 0.000 0.644 308 A CB -0.941 17.754 19.000 -0.508 0.000 0.805 308 A HN 0.748 nan 8.150 nan 0.000 0.449 309 H N -2.651 116.394 119.070 -0.041 0.000 2.395 309 H HA -0.097 4.459 4.556 0.000 0.000 0.299 309 H C 1.957 177.397 175.328 0.187 0.000 1.070 309 H CA 1.600 57.700 56.048 0.087 0.000 1.356 309 H CB -0.156 29.669 29.762 0.105 0.000 1.401 309 H HN 0.625 nan 8.280 nan 0.000 0.524 310 F N 1.775 121.814 119.950 0.149 0.000 2.102 310 F HA -0.123 4.404 4.527 0.000 0.000 0.298 310 F C 2.548 178.442 175.800 0.157 0.000 1.105 310 F CA 1.269 59.331 58.000 0.103 0.000 1.239 310 F CB -0.574 38.446 39.000 0.033 0.000 0.991 310 F HN 0.024 nan 8.300 nan 0.000 0.474 311 A N 0.492 123.318 122.820 0.010 0.000 1.930 311 A HA 0.023 4.344 4.320 0.000 0.000 0.217 311 A C 2.382 180.039 177.584 0.123 0.000 1.175 311 A CA 1.600 53.652 52.037 0.025 0.000 0.627 311 A CB -1.568 17.749 19.000 0.527 0.000 0.815 311 A HN 0.525 nan 8.150 nan 0.000 0.443 312 A N 0.234 123.113 122.820 0.098 0.000 2.067 312 A HA -0.042 4.279 4.320 0.000 0.000 0.219 312 A C 2.418 180.096 177.584 0.157 0.000 1.158 312 A CA 2.070 54.143 52.037 0.060 0.000 0.661 312 A CB -0.730 18.191 19.000 -0.133 0.000 0.801 312 A HN 0.958 nan 8.150 nan 0.000 0.452 313 S N -0.910 114.858 115.700 0.112 0.000 2.436 313 S HA 0.058 4.528 4.470 0.000 0.000 0.228 313 S C 0.703 175.347 174.600 0.074 0.000 1.014 313 S CA 0.255 58.535 58.200 0.135 0.000 0.950 313 S CB 0.021 63.301 63.200 0.134 0.000 0.784 313 S HN 0.309 nan 8.310 nan 0.000 0.504 314 K N 1.457 121.816 120.400 -0.069 0.000 2.244 314 K HA 0.372 4.692 4.320 0.000 0.000 0.260 314 K C 0.610 177.067 176.600 -0.239 0.000 0.951 314 K CA -0.727 55.472 56.287 -0.146 0.000 0.826 314 K CB 1.438 33.791 32.500 -0.246 0.000 1.108 314 K HN 0.022 nan 8.250 nan 0.000 0.433 315 R N 1.978 122.207 120.500 -0.453 0.000 2.080 315 R HA -0.183 4.157 4.340 0.000 0.000 0.236 315 R C 1.233 177.278 176.300 -0.424 0.000 1.137 315 R CA 1.978 57.560 56.100 -0.863 0.000 0.943 315 R CB -0.121 29.652 30.300 -0.879 0.000 0.846 315 R HN 0.652 nan 8.270 nan 0.000 0.431 316 N N 0.334 118.872 118.700 -0.270 0.000 2.443 316 N HA -0.076 4.665 4.740 0.000 0.000 0.184 316 N C 0.128 175.533 175.510 -0.175 0.000 1.037 316 N CA 0.506 53.449 53.050 -0.179 0.000 0.896 316 N CB -0.057 38.357 38.487 -0.122 0.000 0.959 316 N HN 0.185 nan 8.380 nan 0.000 0.442 317 I N 0.625 121.074 120.570 -0.201 0.000 2.363 317 I HA 0.037 4.207 4.170 0.000 0.000 0.292 317 I C 0.856 176.808 176.117 -0.274 0.000 1.075 317 I CA 0.048 61.202 61.300 -0.242 0.000 1.333 317 I CB 0.977 38.828 38.000 -0.248 0.000 1.415 317 I HN 0.176 nan 8.210 nan 0.000 0.502 318 T N 2.318 116.639 114.554 -0.388 0.000 3.043 318 T HA 0.346 4.696 4.350 0.000 0.000 0.272 318 T C 0.655 174.997 174.700 -0.597 0.000 0.990 318 T CA -0.386 61.511 62.100 -0.339 0.000 0.897 318 T CB 0.309 69.087 68.868 -0.151 0.000 1.111 318 T HN 0.426 nan 8.240 nan 0.000 0.529 319 R N -0.050 119.901 120.500 -0.915 0.000 2.854 319 R HA 0.755 5.095 4.340 0.000 0.000 0.271 319 R C -1.792 173.749 176.300 -1.265 0.000 0.994 319 R CA -0.838 54.755 56.100 -0.845 0.000 0.945 319 R CB 1.707 31.782 30.300 -0.375 0.000 1.194 319 R HN 0.192 nan 8.270 nan 0.000 0.476 320 F N -0.151 119.654 119.950 -0.242 0.000 2.588 320 F HA 0.232 4.759 4.527 0.000 0.000 0.314 320 F C -0.523 174.954 175.800 -0.539 0.000 1.134 320 F CA -0.875 56.816 58.000 -0.516 0.000 0.961 320 F CB 2.139 40.910 39.000 -0.382 0.000 1.239 320 F HN 0.396 nan 8.300 nan 0.000 0.448 321 D N 3.040 123.034 120.400 -0.675 0.000 2.513 321 D HA 0.333 4.973 4.640 0.000 0.000 0.295 321 D C -1.063 175.081 176.300 -0.259 0.000 1.202 321 D CA -0.008 53.783 54.000 -0.348 0.000 0.849 321 D CB -0.031 40.637 40.800 -0.219 0.000 1.116 321 D HN 0.434 nan 8.370 nan 0.000 0.502 322 F N 1.050 121.045 119.950 0.075 0.000 2.893 322 F HA 0.193 4.720 4.527 0.000 0.000 0.340 322 F C 1.055 176.914 175.800 0.099 0.000 1.300 322 F CA -0.647 57.399 58.000 0.077 0.000 1.227 322 F CB 0.743 39.804 39.000 0.102 0.000 1.044 322 F HN 0.113 nan 8.300 nan 0.000 0.512 323 D N 0.085 120.510 120.400 0.043 0.000 2.346 323 D HA -0.011 4.629 4.640 0.000 0.000 0.206 323 D C 1.928 178.039 176.300 -0.316 0.000 1.001 323 D CA 0.553 54.402 54.000 -0.251 0.000 0.871 323 D CB -0.154 40.180 40.800 -0.777 0.000 0.943 323 D HN 0.248 nan 8.370 nan 0.000 0.518 324 A N 2.102 124.799 122.820 -0.205 0.000 1.884 324 A HA -0.146 4.174 4.320 0.000 0.000 0.219 324 A C -0.005 177.484 177.584 -0.159 0.000 1.197 324 A CA 1.810 53.706 52.037 -0.235 0.000 0.637 324 A CB -1.720 17.156 19.000 -0.206 0.000 0.827 324 A HN 0.260 nan 8.150 nan 0.000 0.450 325 P HA -0.105 nan 4.420 nan 0.000 0.221 325 P C 1.153 178.374 177.300 -0.131 0.000 1.145 325 P CA 0.846 63.912 63.100 -0.057 0.000 0.795 325 P CB -0.130 31.593 31.700 0.038 0.000 0.775 326 L N -2.420 118.674 121.223 -0.214 0.000 2.341 326 L HA 0.057 4.397 4.340 0.000 0.000 0.214 326 L C 2.210 179.066 176.870 -0.024 0.000 1.115 326 L CA 0.837 55.578 54.840 -0.165 0.000 0.820 326 L CB -0.720 41.260 42.059 -0.133 0.000 0.944 326 L HN -0.035 nan 8.230 nan 0.000 0.452 327 M N -0.190 119.377 119.600 -0.054 0.000 2.557 327 M HA 0.014 4.495 4.480 0.000 0.000 0.259 327 M C 0.435 176.747 176.300 0.021 0.000 1.086 327 M CA 0.840 56.149 55.300 0.015 0.000 1.096 327 M CB -0.049 32.527 32.600 -0.040 0.000 1.424 327 M HN 0.128 nan 8.290 nan 0.000 0.488 328 L N -0.135 121.083 121.223 -0.007 0.000 2.399 328 L HA 0.186 4.526 4.340 0.000 0.000 0.266 328 L C 1.391 178.270 176.870 0.016 0.000 1.114 328 L CA -0.334 54.509 54.840 0.006 0.000 0.804 328 L CB 0.651 42.708 42.059 -0.002 0.000 1.146 328 L HN 0.007 nan 8.230 nan 0.000 0.451 329 K N 0.062 120.475 120.400 0.021 0.000 2.103 329 K HA 0.009 4.329 4.320 0.000 0.000 0.204 329 K C 0.042 176.648 176.600 0.010 0.000 1.052 329 K CA 0.942 57.241 56.287 0.021 0.000 0.945 329 K CB 0.318 32.832 32.500 0.023 0.000 0.722 329 K HN 0.710 nan 8.250 nan 0.000 0.443 330 T N 0.165 114.721 114.554 0.004 0.000 2.900 330 T HA 0.107 4.457 4.350 0.000 0.000 0.295 330 T C -1.710 172.987 174.700 -0.004 0.000 1.044 330 T CA -0.855 61.242 62.100 -0.005 0.000 0.995 330 T CB 1.739 70.597 68.868 -0.016 0.000 1.072 330 T HN -0.013 nan 8.240 nan 0.000 0.473 331 D N 2.405 122.803 120.400 -0.002 0.000 2.396 331 D HA 0.262 4.902 4.640 0.000 0.000 0.225 331 D C 0.908 177.194 176.300 -0.024 0.000 1.121 331 D CA -0.663 53.347 54.000 0.016 0.000 0.853 331 D CB 0.837 41.658 40.800 0.035 0.000 1.043 331 D HN 0.365 nan 8.370 nan 0.000 0.500 332 V N 1.815 121.683 119.914 -0.076 0.000 3.331 332 V HA 0.478 4.599 4.120 0.000 0.000 0.332 332 V C -0.333 175.401 176.094 -0.600 0.000 1.341 332 V CA -0.285 61.841 62.300 -0.289 0.000 1.218 332 V CB -1.431 30.180 31.823 -0.354 0.000 1.152 332 V HN 0.214 nan 8.190 nan 0.000 0.445 333 F N 0.497 120.408 119.950 -0.064 0.000 2.569 333 F HA 0.534 5.061 4.527 0.000 0.000 0.312 333 F C 0.004 175.733 175.800 -0.118 0.000 1.109 333 F CA -0.826 57.095 58.000 -0.132 0.000 0.919 333 F CB 1.880 40.773 39.000 -0.178 0.000 1.211 333 F HN 0.001 nan 8.300 nan 0.000 0.446 334 N N 1.367 120.084 118.700 0.029 0.000 2.479 334 N HA 0.678 5.419 4.740 0.000 0.000 0.285 334 N C 0.149 175.634 175.510 -0.040 0.000 1.075 334 N CA 0.981 54.029 53.050 -0.004 0.000 0.967 334 N CB 1.242 39.718 38.487 -0.018 0.000 1.137 334 N HN 0.957 nan 8.380 nan 0.000 0.472 335 G N 1.186 109.969 108.800 -0.030 0.000 2.451 335 G HA2 0.367 4.327 3.960 0.000 0.000 0.208 335 G HA3 0.367 4.327 3.960 0.000 0.000 0.208 335 G C 0.239 175.105 174.900 -0.056 0.000 1.248 335 G CA -0.259 44.809 45.100 -0.053 0.000 0.989 335 G HN 1.526 nan 8.290 nan 0.000 0.559 336 G N -1.201 107.551 108.800 -0.080 0.000 2.698 336 G HA2 0.290 4.250 3.960 0.000 0.000 0.233 336 G HA3 0.290 4.250 3.960 0.000 0.000 0.233 336 G C 0.576 175.452 174.900 -0.040 0.000 1.352 336 G CA 1.134 46.189 45.100 -0.075 0.000 0.879 336 G HN 2.561 nan 8.290 nan 0.000 0.567 337 I N -1.277 119.253 120.570 -0.066 0.000 3.381 337 I HA 0.612 4.782 4.170 0.000 0.000 0.275 337 I C 1.038 177.074 176.117 -0.136 0.000 1.252 337 I CA 0.562 61.777 61.300 -0.142 0.000 1.292 337 I CB 0.412 38.261 38.000 -0.251 0.000 1.396 337 I HN 1.408 nan 8.210 nan 0.000 0.637 338 T N 0.055 114.494 114.554 -0.192 0.000 2.900 338 T HA 0.638 4.988 4.350 0.000 0.000 0.295 338 T C -0.960 173.635 174.700 -0.176 0.000 1.044 338 T CA -0.623 61.418 62.100 -0.098 0.000 0.995 338 T CB 0.808 69.651 68.868 -0.041 0.000 1.072 338 T HN 0.510 nan 8.240 nan 0.000 0.473 339 Y N 0.687 120.989 120.300 0.004 0.000 2.419 339 Y HA 0.677 5.228 4.550 0.000 0.000 0.328 339 Y C 0.967 176.863 175.900 -0.007 0.000 1.162 339 Y CA -0.625 57.487 58.100 0.021 0.000 1.174 339 Y CB 2.307 40.816 38.460 0.081 0.000 1.228 339 Y HN 0.795 nan 8.280 nan 0.000 0.473 340 S N 1.623 117.400 115.700 0.128 0.000 2.689 340 S HA 0.467 4.937 4.470 0.000 0.000 0.151 340 S C 0.108 174.671 174.600 -0.062 0.000 1.155 340 S CA 0.058 58.271 58.200 0.021 0.000 1.144 340 S CB -0.698 62.490 63.200 -0.021 0.000 1.526 340 S HN 1.305 nan 8.310 nan 0.000 0.419 341 G N 3.230 111.970 108.800 -0.101 0.000 2.611 341 G HA2 -0.370 3.590 3.960 0.000 0.000 0.301 341 G HA3 -0.370 3.590 3.960 0.000 0.000 0.301 341 G C 1.187 175.710 174.900 -0.629 0.000 1.233 341 G CA 0.983 45.853 45.100 -0.382 0.000 0.993 341 G HN 1.768 nan 8.290 nan 0.000 0.553 342 S N -0.726 114.507 115.700 -0.778 0.000 2.555 342 S HA 0.236 4.706 4.470 0.000 0.000 0.230 342 S C 1.025 175.578 174.600 -0.079 0.000 0.978 342 S CA 1.746 59.664 58.200 -0.471 0.000 0.934 342 S CB -0.136 62.901 63.200 -0.270 0.000 0.766 342 S HN 1.014 nan 8.310 nan 0.000 0.533 343 T N 2.948 117.443 114.554 -0.098 0.000 2.743 343 T HA 0.513 4.863 4.350 0.000 0.000 0.293 343 T C -0.196 174.436 174.700 -0.113 0.000 0.945 343 T CA -0.353 61.694 62.100 -0.089 0.000 1.030 343 T CB 0.703 69.511 68.868 -0.100 0.000 0.912 343 T HN 0.253 nan 8.240 nan 0.000 0.483 344 I N 2.644 123.106 120.570 -0.180 0.000 2.359 344 I HA 0.344 4.514 4.170 0.000 0.000 0.294 344 I C 0.344 176.290 176.117 -0.285 0.000 0.987 344 I CA -0.354 60.764 61.300 -0.302 0.000 1.225 344 I CB 1.511 39.320 38.000 -0.318 0.000 1.366 344 I HN 0.524 nan 8.210 nan 0.000 0.466 345 S N 6.575 122.105 115.700 -0.284 0.000 2.513 345 S HA 0.573 5.043 4.470 0.000 0.000 0.299 345 S C -0.425 173.991 174.600 -0.307 0.000 1.087 345 S CA -0.780 57.261 58.200 -0.265 0.000 1.012 345 S CB 1.684 64.773 63.200 -0.184 0.000 1.044 345 S HN 0.351 nan 8.310 nan 0.000 0.485 346 M N 4.493 123.850 119.600 -0.406 0.000 2.120 346 M HA 0.346 4.826 4.480 0.000 0.000 0.354 346 M C -2.107 174.035 176.300 -0.263 0.000 1.287 346 M CA -2.932 52.051 55.300 -0.529 0.000 1.103 346 M CB -0.407 31.466 32.600 -1.211 0.000 1.623 346 M HN 0.355 nan 8.290 nan 0.000 0.471 347 P HA 0.151 nan 4.420 nan 0.000 0.272 347 P C 0.679 178.017 177.300 0.064 0.000 1.254 347 P CA -0.063 63.031 63.100 -0.010 0.000 0.795 347 P CB 0.551 32.270 31.700 0.032 0.000 1.022 348 G N -0.574 108.260 108.800 0.057 0.000 2.921 348 G HA2 0.025 3.985 3.960 0.000 0.000 0.213 348 G HA3 0.025 3.985 3.960 0.000 0.000 0.213 348 G C 0.484 175.420 174.900 0.059 0.000 1.143 348 G CA -0.097 45.043 45.100 0.068 0.000 0.764 348 G HN 0.348 nan 8.290 nan 0.000 0.542 349 K N 1.214 121.650 120.400 0.060 0.000 2.355 349 K HA 0.236 4.556 4.320 0.000 0.000 0.270 349 K C -2.416 174.221 176.600 0.061 0.000 1.003 349 K CA -1.477 54.838 56.287 0.047 0.000 0.957 349 K CB 0.579 33.102 32.500 0.039 0.000 0.939 349 K HN -0.050 nan 8.250 nan 0.000 0.482 350 P HA -0.108 nan 4.420 nan 0.000 0.262 350 P C 0.420 177.745 177.300 0.041 0.000 1.182 350 P CA 1.001 64.111 63.100 0.017 0.000 0.761 350 P CB 0.512 32.206 31.700 -0.010 0.000 0.795 351 G N 2.504 111.336 108.800 0.053 0.000 2.498 351 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 351 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 351 G C 0.672 175.574 174.900 0.004 0.000 1.170 351 G CA 0.029 45.159 45.100 0.051 0.000 0.944 351 G HN 0.449 nan 8.290 nan 0.000 0.567 352 L N 1.928 123.089 121.223 -0.104 0.000 2.418 352 L HA 0.361 4.702 4.340 0.000 0.000 0.218 352 L C 2.524 179.300 176.870 -0.157 0.000 1.125 352 L CA 1.271 55.899 54.840 -0.353 0.000 0.835 352 L CB -0.454 41.439 42.059 -0.277 0.000 0.953 352 L HN 2.148 nan 8.230 nan 0.000 0.454 353 G N 0.316 109.092 108.800 -0.040 0.000 2.159 353 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 353 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 353 G C 0.319 175.165 174.900 -0.089 0.000 0.977 353 G CA -0.332 44.761 45.100 -0.013 0.000 0.652 353 G HN 0.161 nan 8.290 nan 0.000 0.531 354 I N 1.112 121.569 120.570 -0.188 0.000 2.452 354 I HA 0.239 4.409 4.170 0.000 0.000 0.287 354 I C 1.846 177.754 176.117 -0.349 0.000 1.079 354 I CA -0.118 60.958 61.300 -0.375 0.000 1.387 354 I CB 0.690 38.272 38.000 -0.697 0.000 1.404 354 I HN 0.045 nan 8.210 nan 0.000 0.522 355 I N 5.157 125.581 120.570 -0.244 0.000 2.339 355 I HA 0.146 4.316 4.170 0.000 0.000 0.245 355 I C 1.302 177.351 176.117 -0.114 0.000 1.096 355 I CA 0.746 61.982 61.300 -0.107 0.000 1.408 355 I CB -0.070 37.904 38.000 -0.042 0.000 1.092 355 I HN 0.786 nan 8.210 nan 0.000 0.423 356 G N -0.689 107.956 108.800 -0.258 0.000 2.336 356 G HA2 0.553 4.513 3.960 0.000 0.000 0.286 356 G HA3 0.553 4.513 3.960 0.000 0.000 0.286 356 G C -1.400 173.438 174.900 -0.103 0.000 1.269 356 G CA -0.248 44.738 45.100 -0.191 0.000 0.873 356 G HN 0.256 nan 8.290 nan 0.000 0.494 357 A N -0.557 122.266 122.820 0.005 0.000 2.251 357 A HA 0.852 5.172 4.320 0.000 0.000 0.278 357 A C 1.145 178.639 177.584 -0.151 0.000 1.206 357 A CA 0.882 52.825 52.037 -0.156 0.000 0.822 357 A CB -0.226 18.736 19.000 -0.062 0.000 1.187 357 A HN 2.435 nan 8.150 nan 0.000 0.504 358 A N -0.740 121.953 122.820 -0.211 0.000 2.445 358 A HA 0.501 4.822 4.320 0.000 0.000 0.242 358 A C 0.271 177.814 177.584 -0.069 0.000 1.075 358 A CA -0.249 51.708 52.037 -0.133 0.000 0.777 358 A CB -0.459 18.453 19.000 -0.146 0.000 1.013 358 A HN 0.694 nan 8.150 nan 0.000 0.493 359 L N 0.000 121.196 121.223 -0.044 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 359 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502