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 2liv_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDIKVAVVGA MSGPVAQYGD QEFTGAEQAV ADINAKGGIK GNKLQIAKYD DATA SEQUENCE DAcDPKQAVA VANKVVNDGI KYVIGHLcSS STQPASDIYE DEGILMITPA DATA SEQUENCE ATAPELTARG YQLILRTTGL DSDQGPTAAK YILEKVKPQR IAIVHDKQQY DATA SEQUENCE GEGLARAVQD GLKKGNANVV FFDGITAGEK DFSTLVARLK KENIDFVYYG DATA SEQUENCE GYHPEMGQIL RQARAAGLKT QFMGPEGVAN VSLSNIAGES AEGLLVTKPK DATA SEQUENCE NYDQVPANKP IVDAIKAKKQ DPSGAFVWTT YAALQSLQAG LNQSDDPAEI DATA SEQUENCE AKYLKANSVD TVMGPLTWDE KGDLKGFEFG VFDWHANGTA TDAK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.006 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 D N 1.517 121.922 120.400 0.008 0.000 2.646 2 D HA 0.459 5.099 4.640 0.001 0.000 0.245 2 D C -0.867 175.447 176.300 0.024 0.000 1.099 2 D CA -0.403 53.603 54.000 0.009 0.000 0.849 2 D CB 1.457 42.264 40.800 0.010 0.000 1.448 2 D HN 0.243 nan 8.370 nan 0.000 0.489 3 I N 2.230 122.814 120.570 0.023 0.000 2.365 3 I HA 0.289 4.460 4.170 0.001 0.000 0.291 3 I C 0.312 176.471 176.117 0.070 0.000 1.004 3 I CA -0.585 60.749 61.300 0.056 0.000 1.311 3 I CB 0.880 38.885 38.000 0.007 0.000 1.401 3 I HN -0.017 nan 8.210 nan 0.000 0.491 4 K N 5.649 126.121 120.400 0.119 0.000 2.206 4 K HA 0.703 5.024 4.320 0.001 0.000 0.264 4 K C -1.165 175.543 176.600 0.180 0.000 0.967 4 K CA -0.745 55.609 56.287 0.112 0.000 0.844 4 K CB 2.521 35.075 32.500 0.089 0.000 1.099 4 K HN 0.319 nan 8.250 nan 0.000 0.441 5 V N 1.460 121.452 119.914 0.131 0.000 2.588 5 V HA 0.479 4.599 4.120 0.001 0.000 0.304 5 V C -0.504 175.664 176.094 0.122 0.000 1.042 5 V CA -1.126 61.250 62.300 0.127 0.000 0.877 5 V CB 1.677 33.537 31.823 0.063 0.000 0.996 5 V HN 0.904 nan 8.190 nan 0.000 0.425 6 A N 4.194 127.086 122.820 0.120 0.000 2.260 6 A HA 0.734 5.055 4.320 0.001 0.000 0.308 6 A C -0.474 177.173 177.584 0.104 0.000 1.254 6 A CA -0.402 51.764 52.037 0.215 0.000 0.874 6 A CB 0.810 19.863 19.000 0.088 0.000 1.153 6 A HN 0.720 nan 8.150 nan 0.000 0.527 7 V N 4.512 124.524 119.914 0.163 0.000 2.333 7 V HA 0.276 4.396 4.120 0.001 0.000 0.274 7 V C -0.200 175.942 176.094 0.081 0.000 1.028 7 V CA -0.316 61.980 62.300 -0.005 0.000 0.851 7 V CB 1.279 33.045 31.823 -0.094 0.000 1.000 7 V HN 0.614 nan 8.190 nan 0.000 0.456 8 V N 5.074 124.945 119.914 -0.072 0.000 2.370 8 V HA 0.869 4.990 4.120 0.001 0.000 0.279 8 V C 0.687 176.746 176.094 -0.059 0.000 1.029 8 V CA 0.016 62.273 62.300 -0.072 0.000 0.870 8 V CB 1.103 32.614 31.823 -0.520 0.000 0.984 8 V HN 0.927 nan 8.190 nan 0.000 0.451 9 G N 2.866 111.824 108.800 0.263 0.000 2.949 9 G HA2 0.746 4.707 3.960 0.001 0.000 0.285 9 G HA3 0.746 4.707 3.960 0.001 0.000 0.285 9 G C -1.166 173.908 174.900 0.289 0.000 1.395 9 G CA -0.368 44.948 45.100 0.360 0.000 0.901 9 G HN 0.981 nan 8.290 nan 0.000 0.519 10 A N 0.210 123.190 122.820 0.265 0.000 2.399 10 A HA 0.570 4.890 4.320 0.001 0.000 0.327 10 A C 0.152 177.825 177.584 0.148 0.000 1.367 10 A CA -0.559 51.579 52.037 0.169 0.000 0.842 10 A CB 0.085 19.181 19.000 0.159 0.000 1.142 10 A HN 0.736 nan 8.150 nan 0.000 0.495 11 M N 1.563 121.193 119.600 0.051 0.000 2.496 11 M HA 0.217 4.697 4.480 0.001 0.000 0.330 11 M C 0.866 177.143 176.300 -0.038 0.000 1.133 11 M CA 0.537 55.812 55.300 -0.042 0.000 0.964 11 M CB 0.112 32.557 32.600 -0.257 0.000 1.401 11 M HN 0.495 nan 8.290 nan 0.000 0.520 12 S N -0.620 115.081 115.700 0.002 0.000 2.811 12 S HA 0.541 5.012 4.470 0.001 0.000 0.237 12 S C 1.318 175.928 174.600 0.016 0.000 1.038 12 S CA 0.396 58.600 58.200 0.007 0.000 0.881 12 S CB -0.735 62.481 63.200 0.027 0.000 0.815 12 S HN 0.428 nan 8.310 nan 0.000 0.582 13 G N 1.978 110.798 108.800 0.034 0.000 3.286 13 G HA2 0.478 4.438 3.960 0.001 0.000 0.173 13 G HA3 0.478 4.438 3.960 0.001 0.000 0.173 13 G C -1.732 173.183 174.900 0.025 0.000 1.704 13 G CA 0.011 45.132 45.100 0.034 0.000 1.041 13 G HN 0.483 nan 8.290 nan 0.000 0.561 14 P HA 0.131 nan 4.420 nan 0.000 0.244 14 P C 1.508 178.820 177.300 0.020 0.000 1.191 14 P CA 0.321 63.436 63.100 0.026 0.000 0.829 14 P CB 0.303 32.030 31.700 0.045 0.000 1.008 15 V N -2.463 117.493 119.914 0.070 0.000 3.461 15 V HA 0.193 4.313 4.120 0.001 0.000 0.267 15 V C 2.204 178.338 176.094 0.067 0.000 1.186 15 V CA 0.833 63.215 62.300 0.136 0.000 1.154 15 V CB -1.855 30.103 31.823 0.224 0.000 0.802 15 V HN -0.005 nan 8.190 nan 0.000 0.474 16 A N 1.805 124.640 122.820 0.024 0.000 2.139 16 A HA -0.276 4.045 4.320 0.001 0.000 0.221 16 A C 2.288 179.863 177.584 -0.015 0.000 1.159 16 A CA 2.098 54.147 52.037 0.021 0.000 0.662 16 A CB -0.439 18.561 19.000 0.000 0.000 0.796 16 A HN 0.851 nan 8.150 nan 0.000 0.463 17 Q N -2.452 117.264 119.800 -0.140 0.000 2.245 17 Q HA -0.094 4.246 4.340 0.001 0.000 0.201 17 Q C 1.491 177.335 176.000 -0.260 0.000 0.955 17 Q CA 1.326 56.975 55.803 -0.256 0.000 0.870 17 Q CB -0.440 28.034 28.738 -0.440 0.000 0.945 17 Q HN 0.657 nan 8.270 nan 0.000 0.461 18 Y N 1.097 121.514 120.300 0.195 0.000 2.301 18 Y HA 0.258 4.809 4.550 0.001 0.000 0.295 18 Y C 2.649 178.708 175.900 0.265 0.000 1.119 18 Y CA 0.650 58.929 58.100 0.300 0.000 1.162 18 Y CB -0.721 37.951 38.460 0.353 0.000 1.046 18 Y HN 0.233 nan 8.280 nan 0.000 0.538 19 G N -0.197 108.800 108.800 0.328 0.000 2.450 19 G HA2 -0.331 3.629 3.960 0.001 0.000 0.220 19 G HA3 -0.331 3.629 3.960 0.001 0.000 0.220 19 G C 1.252 176.438 174.900 0.477 0.000 1.130 19 G CA 1.491 46.829 45.100 0.396 0.000 0.760 19 G HN 0.383 nan 8.290 nan 0.000 0.557 20 D N -0.128 120.438 120.400 0.276 0.000 2.117 20 D HA -0.063 4.577 4.640 0.001 0.000 0.198 20 D C 2.628 179.046 176.300 0.197 0.000 0.982 20 D CA 0.986 55.113 54.000 0.211 0.000 0.828 20 D CB -0.099 40.754 40.800 0.089 0.000 0.967 20 D HN 0.407 nan 8.370 nan 0.000 0.464 21 Q N -0.344 119.571 119.800 0.191 0.000 2.050 21 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 21 Q C 2.169 178.239 176.000 0.116 0.000 0.980 21 Q CA 1.746 57.638 55.803 0.149 0.000 0.840 21 Q CB -0.160 28.711 28.738 0.221 0.000 0.898 21 Q HN 0.532 nan 8.270 nan 0.000 0.424 22 E N 0.160 120.440 120.200 0.133 0.000 2.047 22 E HA -0.175 4.176 4.350 0.001 0.000 0.191 22 E C 1.660 178.141 176.600 -0.200 0.000 0.987 22 E CA 1.213 57.573 56.400 -0.067 0.000 0.799 22 E CB -0.597 28.979 29.700 -0.206 0.000 0.752 22 E HN 0.262 nan 8.360 nan 0.000 0.449 23 F N 1.792 121.765 119.950 0.038 0.000 2.161 23 F HA -0.148 4.380 4.527 0.001 0.000 0.300 23 F C 2.452 178.252 175.800 -0.000 0.000 1.089 23 F CA 1.592 59.600 58.000 0.013 0.000 1.282 23 F CB -0.657 38.349 39.000 0.011 0.000 1.010 23 F HN -0.012 nan 8.300 nan 0.000 0.485 24 T N -0.824 113.807 114.554 0.128 0.000 2.867 24 T HA -0.080 4.270 4.350 0.001 0.000 0.268 24 T C 2.283 176.979 174.700 -0.007 0.000 1.057 24 T CA 1.258 63.389 62.100 0.051 0.000 1.136 24 T CB -0.776 68.104 68.868 0.019 0.000 0.874 24 T HN 0.456 nan 8.240 nan 0.000 0.466 25 G N 0.876 109.650 108.800 -0.043 0.000 2.411 25 G HA2 0.151 4.111 3.960 0.001 0.000 0.213 25 G HA3 0.151 4.111 3.960 0.001 0.000 0.213 25 G C 1.815 176.684 174.900 -0.052 0.000 1.166 25 G CA 0.664 45.733 45.100 -0.051 0.000 0.802 25 G HN 0.531 nan 8.290 nan 0.000 0.533 26 A N 1.330 124.096 122.820 -0.090 0.000 1.858 26 A HA -0.052 4.268 4.320 0.001 0.000 0.216 26 A C 2.126 179.653 177.584 -0.094 0.000 1.190 26 A CA 1.951 53.913 52.037 -0.125 0.000 0.617 26 A CB -0.543 18.360 19.000 -0.160 0.000 0.827 26 A HN 0.420 nan 8.150 nan 0.000 0.443 27 E N -1.067 119.121 120.200 -0.020 0.000 2.085 27 E HA -0.286 4.064 4.350 0.001 0.000 0.194 27 E C 2.266 178.857 176.600 -0.014 0.000 0.994 27 E CA 1.467 57.869 56.400 0.003 0.000 0.801 27 E CB -0.161 29.568 29.700 0.048 0.000 0.743 27 E HN 0.615 nan 8.360 nan 0.000 0.453 28 Q N 0.791 120.594 119.800 0.005 0.000 2.046 28 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 28 Q C 1.993 177.981 176.000 -0.019 0.000 0.975 28 Q CA 1.828 57.672 55.803 0.070 0.000 0.836 28 Q CB -0.482 28.360 28.738 0.174 0.000 0.896 28 Q HN 0.256 nan 8.270 nan 0.000 0.428 29 A N -0.521 122.101 122.820 -0.331 0.000 1.873 29 A HA -0.180 4.140 4.320 0.001 0.000 0.218 29 A C 2.325 179.704 177.584 -0.341 0.000 1.193 29 A CA 1.963 53.529 52.037 -0.785 0.000 0.629 29 A CB -1.073 17.233 19.000 -1.157 0.000 0.826 29 A HN 0.267 nan 8.150 nan 0.000 0.447 30 V N -0.361 119.430 119.914 -0.206 0.000 2.407 30 V HA -0.222 3.899 4.120 0.001 0.000 0.248 30 V C 3.011 179.066 176.094 -0.065 0.000 1.055 30 V CA 1.950 64.181 62.300 -0.115 0.000 1.049 30 V CB -1.047 30.729 31.823 -0.079 0.000 0.662 30 V HN 0.640 nan 8.190 nan 0.000 0.455 31 A N -0.364 122.431 122.820 -0.041 0.000 1.968 31 A HA -0.195 4.125 4.320 0.001 0.000 0.217 31 A C 1.920 179.508 177.584 0.008 0.000 1.169 31 A CA 1.827 53.861 52.037 -0.006 0.000 0.638 31 A CB -0.487 18.521 19.000 0.013 0.000 0.812 31 A HN 0.535 nan 8.150 nan 0.000 0.446 32 D N 0.012 120.422 120.400 0.015 0.000 2.123 32 D HA -0.064 4.577 4.640 0.001 0.000 0.200 32 D C 1.759 178.072 176.300 0.022 0.000 0.976 32 D CA 0.998 55.031 54.000 0.054 0.000 0.831 32 D CB -0.265 40.622 40.800 0.145 0.000 0.974 32 D HN 0.491 nan 8.370 nan 0.000 0.469 33 I N 1.196 121.752 120.570 -0.023 0.000 2.252 33 I HA -0.209 3.961 4.170 0.001 0.000 0.245 33 I C 1.971 178.074 176.117 -0.023 0.000 1.102 33 I CA 1.138 62.420 61.300 -0.031 0.000 1.385 33 I CB -0.282 37.673 38.000 -0.074 0.000 1.064 33 I HN 0.125 nan 8.210 nan 0.000 0.414 34 N N 1.059 119.744 118.700 -0.025 0.000 2.424 34 N HA -0.000 4.740 4.740 0.001 0.000 0.178 34 N C 1.895 177.401 175.510 -0.006 0.000 1.060 34 N CA 0.751 53.790 53.050 -0.018 0.000 0.901 34 N CB -0.011 38.461 38.487 -0.026 0.000 0.979 34 N HN 0.205 nan 8.380 nan 0.000 0.451 35 A N 1.792 124.613 122.820 0.002 0.000 1.969 35 A HA -0.062 4.259 4.320 0.001 0.000 0.218 35 A C 1.865 179.456 177.584 0.011 0.000 1.169 35 A CA 0.857 52.900 52.037 0.011 0.000 0.635 35 A CB -0.177 18.835 19.000 0.020 0.000 0.810 35 A HN 0.237 nan 8.150 nan 0.000 0.445 36 K N -1.131 119.276 120.400 0.012 0.000 2.469 36 K HA 0.254 4.575 4.320 0.001 0.000 0.201 36 K C 0.903 177.505 176.600 0.003 0.000 1.028 36 K CA 0.576 56.870 56.287 0.012 0.000 1.170 36 K CB 0.183 32.695 32.500 0.019 0.000 0.874 36 K HN 0.618 nan 8.250 nan 0.000 0.507 37 G N 0.405 109.203 108.800 -0.002 0.000 2.284 37 G HA2 -0.180 3.781 3.960 0.001 0.000 0.201 37 G HA3 -0.180 3.781 3.960 0.001 0.000 0.201 37 G C 0.555 175.445 174.900 -0.016 0.000 0.998 37 G CA -0.049 45.047 45.100 -0.008 0.000 0.651 37 G HN 0.613 nan 8.290 nan 0.000 0.489 38 G N -0.199 108.588 108.800 -0.021 0.000 2.539 38 G HA2 -0.057 3.904 3.960 0.001 0.000 0.256 38 G HA3 -0.057 3.904 3.960 0.001 0.000 0.256 38 G C -0.061 174.814 174.900 -0.040 0.000 1.233 38 G CA 0.176 45.256 45.100 -0.033 0.000 0.936 38 G HN 1.310 nan 8.290 nan 0.000 0.571 39 I N 1.429 121.970 120.570 -0.049 0.000 2.460 39 I HA 0.421 4.591 4.170 0.001 0.000 0.277 39 I C 0.552 176.641 176.117 -0.046 0.000 1.057 39 I CA -0.157 61.107 61.300 -0.059 0.000 1.179 39 I CB 1.170 39.118 38.000 -0.087 0.000 1.329 39 I HN 0.654 nan 8.210 nan 0.000 0.478 40 K N 4.006 124.383 120.400 -0.038 0.000 3.129 40 K HA -0.226 4.095 4.320 0.001 0.000 0.273 40 K C 0.947 177.534 176.600 -0.022 0.000 1.123 40 K CA 0.620 56.889 56.287 -0.029 0.000 0.800 40 K CB -1.476 31.005 32.500 -0.032 0.000 1.238 40 K HN 1.114 nan 8.250 nan 0.000 0.492 41 G N -0.474 108.313 108.800 -0.021 0.000 2.194 41 G HA2 -0.244 3.716 3.960 0.001 0.000 0.236 41 G HA3 -0.244 3.716 3.960 0.001 0.000 0.236 41 G C -0.306 174.584 174.900 -0.017 0.000 0.987 41 G CA -0.013 45.078 45.100 -0.016 0.000 0.635 41 G HN 0.283 nan 8.290 nan 0.000 0.520 42 N N 1.855 120.542 118.700 -0.022 0.000 2.406 42 N HA 0.343 5.083 4.740 0.001 0.000 0.251 42 N C 0.024 175.518 175.510 -0.027 0.000 1.069 42 N CA 0.077 53.114 53.050 -0.022 0.000 0.947 42 N CB 1.075 39.547 38.487 -0.026 0.000 1.111 42 N HN 0.233 nan 8.380 nan 0.000 0.497 43 K N 2.021 122.409 120.400 -0.020 0.000 2.144 43 K HA 0.369 4.689 4.320 0.001 0.000 0.270 43 K C 0.512 177.099 176.600 -0.022 0.000 1.005 43 K CA -0.488 55.786 56.287 -0.022 0.000 0.932 43 K CB 1.431 33.922 32.500 -0.015 0.000 1.021 43 K HN 0.373 nan 8.250 nan 0.000 0.462 44 L N 1.787 122.991 121.223 -0.032 0.000 2.350 44 L HA 0.226 4.566 4.340 0.001 0.000 0.275 44 L C 0.555 177.416 176.870 -0.015 0.000 1.099 44 L CA -0.185 54.636 54.840 -0.032 0.000 0.808 44 L CB 0.647 42.672 42.059 -0.056 0.000 1.149 44 L HN 0.455 nan 8.230 nan 0.000 0.442 45 Q N 3.493 123.294 119.800 0.001 0.000 2.294 45 Q HA 0.371 4.711 4.340 0.001 0.000 0.264 45 Q C -1.230 174.784 176.000 0.024 0.000 0.992 45 Q CA -0.785 55.024 55.803 0.010 0.000 0.747 45 Q CB 1.781 30.526 28.738 0.012 0.000 1.262 45 Q HN 0.505 nan 8.270 nan 0.000 0.452 46 I N 2.596 123.180 120.570 0.023 0.000 2.588 46 I HA 0.241 4.411 4.170 0.001 0.000 0.283 46 I C 0.105 176.250 176.117 0.046 0.000 1.119 46 I CA 0.470 61.797 61.300 0.045 0.000 1.419 46 I CB 1.305 39.338 38.000 0.054 0.000 1.394 46 I HN 0.622 nan 8.210 nan 0.000 0.562 47 A N 6.048 128.911 122.820 0.071 0.000 2.605 47 A HA 0.531 4.851 4.320 0.001 0.000 0.293 47 A C -0.350 177.233 177.584 -0.003 0.000 1.216 47 A CA -0.788 51.249 52.037 0.001 0.000 0.742 47 A CB 0.321 19.346 19.000 0.041 0.000 1.170 47 A HN 0.570 nan 8.150 nan 0.000 0.443 48 K N 1.266 121.632 120.400 -0.057 0.000 2.350 48 K HA 0.523 4.844 4.320 0.001 0.000 0.279 48 K C -1.136 175.315 176.600 -0.248 0.000 1.027 48 K CA 0.836 57.147 56.287 0.040 0.000 0.969 48 K CB 0.192 32.683 32.500 -0.015 0.000 0.954 48 K HN 0.631 nan 8.250 nan 0.000 0.474 49 Y N 0.171 120.545 120.300 0.123 0.000 2.638 49 Y HA 0.353 4.904 4.550 0.001 0.000 0.339 49 Y C -0.549 175.392 175.900 0.067 0.000 1.084 49 Y CA -1.138 57.000 58.100 0.063 0.000 1.068 49 Y CB 1.993 40.487 38.460 0.058 0.000 1.294 49 Y HN 0.429 nan 8.280 nan 0.000 0.480 50 D N 0.516 121.049 120.400 0.221 0.000 2.549 50 D HA 0.174 4.814 4.640 0.001 0.000 0.251 50 D C -0.402 175.976 176.300 0.130 0.000 1.153 50 D CA -0.166 53.912 54.000 0.131 0.000 0.861 50 D CB 1.878 42.709 40.800 0.050 0.000 1.207 50 D HN 0.624 nan 8.370 nan 0.000 0.543 51 D N 2.438 122.909 120.400 0.119 0.000 2.197 51 D HA 0.099 4.739 4.640 0.001 0.000 0.212 51 D C 1.393 177.755 176.300 0.104 0.000 0.963 51 D CA 1.580 55.653 54.000 0.122 0.000 0.864 51 D CB 0.212 41.085 40.800 0.123 0.000 1.009 51 D HN 0.560 nan 8.370 nan 0.000 0.479 52 A N -1.544 121.333 122.820 0.096 0.000 3.396 52 A HA -0.280 4.040 4.320 0.001 0.000 0.267 52 A C 1.394 179.029 177.584 0.085 0.000 1.139 52 A CA 1.072 53.156 52.037 0.079 0.000 1.115 52 A CB -2.242 16.795 19.000 0.062 0.000 1.133 52 A HN 0.608 nan 8.150 nan 0.000 0.920 53 c N -0.724 117.935 118.600 0.098 0.000 4.619 53 c HA -0.058 4.513 4.570 0.001 0.000 0.304 53 c C -0.015 174.123 174.090 0.079 0.000 1.281 53 c CA 0.922 57.310 56.329 0.099 0.000 2.101 53 c CB -2.251 40.319 42.510 0.101 0.000 1.221 53 c HN 1.118 nan 8.230 nan 0.000 0.760 54 D N 0.478 120.923 120.400 0.075 0.000 2.408 54 D HA 0.387 5.027 4.640 0.001 0.000 0.243 54 D C -0.556 175.775 176.300 0.052 0.000 1.075 54 D CA -2.039 51.994 54.000 0.056 0.000 0.832 54 D CB 1.690 42.519 40.800 0.049 0.000 1.162 54 D HN 0.189 nan 8.370 nan 0.000 0.515 55 P HA -0.167 nan 4.420 nan 0.000 0.223 55 P C 0.904 178.207 177.300 0.006 0.000 1.144 55 P CA 0.915 64.025 63.100 0.017 0.000 0.783 55 P CB 0.596 32.299 31.700 0.006 0.000 0.771 56 K N -0.097 120.311 120.400 0.015 0.000 2.202 56 K HA -0.049 4.271 4.320 0.001 0.000 0.201 56 K C 2.431 179.043 176.600 0.020 0.000 1.051 56 K CA 0.543 56.836 56.287 0.010 0.000 0.977 56 K CB -0.182 32.325 32.500 0.011 0.000 0.792 56 K HN -0.163 nan 8.250 nan 0.000 0.469 57 Q N 0.353 120.176 119.800 0.038 0.000 2.016 57 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 57 Q C 1.945 177.988 176.000 0.073 0.000 0.978 57 Q CA 2.061 57.898 55.803 0.057 0.000 0.833 57 Q CB -0.308 28.471 28.738 0.069 0.000 0.895 57 Q HN 0.434 nan 8.270 nan 0.000 0.427 58 A N -0.447 122.425 122.820 0.086 0.000 1.940 58 A HA -0.241 4.080 4.320 0.001 0.000 0.221 58 A C 2.255 179.854 177.584 0.026 0.000 1.190 58 A CA 2.001 54.110 52.037 0.120 0.000 0.647 58 A CB -1.060 17.973 19.000 0.054 0.000 0.821 58 A HN 0.310 nan 8.150 nan 0.000 0.457 59 V N -0.695 119.198 119.914 -0.034 0.000 2.548 59 V HA -0.144 3.976 4.120 0.001 0.000 0.249 59 V C 2.980 179.047 176.094 -0.045 0.000 1.055 59 V CA 1.658 63.906 62.300 -0.086 0.000 1.065 59 V CB -0.958 30.817 31.823 -0.079 0.000 0.681 59 V HN 0.664 nan 8.190 nan 0.000 0.462 60 A N -0.024 122.796 122.820 0.000 0.000 1.858 60 A HA -0.172 4.149 4.320 0.001 0.000 0.216 60 A C 2.359 179.967 177.584 0.039 0.000 1.190 60 A CA 2.157 54.207 52.037 0.022 0.000 0.617 60 A CB -0.776 18.247 19.000 0.038 0.000 0.827 60 A HN 0.319 nan 8.150 nan 0.000 0.443 61 V N -0.085 119.869 119.914 0.067 0.000 2.392 61 V HA -0.248 3.873 4.120 0.001 0.000 0.249 61 V C 2.973 179.056 176.094 -0.018 0.000 1.059 61 V CA 1.926 64.260 62.300 0.056 0.000 1.051 61 V CB -1.184 30.703 31.823 0.107 0.000 0.658 61 V HN 0.624 nan 8.190 nan 0.000 0.455 62 A N -0.131 122.697 122.820 0.014 0.000 2.014 62 A HA -0.194 4.127 4.320 0.001 0.000 0.218 62 A C 2.040 179.608 177.584 -0.026 0.000 1.163 62 A CA 1.860 53.884 52.037 -0.021 0.000 0.652 62 A CB -0.700 18.056 19.000 -0.406 0.000 0.808 62 A HN 0.678 nan 8.150 nan 0.000 0.449 63 N N -0.989 117.690 118.700 -0.035 0.000 2.300 63 N HA -0.108 4.632 4.740 0.001 0.000 0.179 63 N C 1.805 177.322 175.510 0.012 0.000 1.016 63 N CA 1.164 54.204 53.050 -0.017 0.000 0.876 63 N CB -0.039 38.436 38.487 -0.020 0.000 0.979 63 N HN 0.544 nan 8.380 nan 0.000 0.432 64 K N 0.986 121.402 120.400 0.027 0.000 2.076 64 K HA 0.001 4.321 4.320 0.001 0.000 0.204 64 K C 1.753 178.393 176.600 0.067 0.000 1.051 64 K CA 0.584 56.917 56.287 0.077 0.000 0.949 64 K CB 0.038 32.635 32.500 0.161 0.000 0.726 64 K HN -0.115 nan 8.250 nan 0.000 0.443 65 V N 0.741 120.622 119.914 -0.055 0.000 2.332 65 V HA -0.269 3.852 4.120 0.001 0.000 0.248 65 V C 2.259 178.355 176.094 0.004 0.000 1.055 65 V CA 1.764 64.004 62.300 -0.099 0.000 1.038 65 V CB -0.328 31.382 31.823 -0.189 0.000 0.651 65 V HN 0.177 nan 8.190 nan 0.000 0.450 66 V N 0.854 120.781 119.914 0.022 0.000 2.237 66 V HA -0.248 3.872 4.120 0.001 0.000 0.245 66 V C 2.309 178.408 176.094 0.008 0.000 1.046 66 V CA 2.348 64.656 62.300 0.014 0.000 1.007 66 V CB -0.908 30.923 31.823 0.013 0.000 0.638 66 V HN 0.697 nan 8.190 nan 0.000 0.445 67 N N -0.255 118.456 118.700 0.019 0.000 2.571 67 N HA -0.153 4.587 4.740 0.001 0.000 0.189 67 N C 1.197 176.728 175.510 0.034 0.000 1.154 67 N CA 1.013 54.076 53.050 0.022 0.000 0.907 67 N CB -0.173 38.328 38.487 0.023 0.000 0.977 67 N HN 0.535 nan 8.380 nan 0.000 0.449 68 D N -0.805 119.625 120.400 0.049 0.000 2.398 68 D HA 0.124 4.764 4.640 0.001 0.000 0.210 68 D C 0.584 176.908 176.300 0.040 0.000 1.094 68 D CA 0.444 54.484 54.000 0.067 0.000 0.839 68 D CB 0.390 41.273 40.800 0.139 0.000 0.963 68 D HN 0.402 nan 8.370 nan 0.000 0.506 69 G N 1.809 110.617 108.800 0.012 0.000 2.153 69 G HA2 -0.296 3.664 3.960 0.001 0.000 0.252 69 G HA3 -0.296 3.664 3.960 0.001 0.000 0.252 69 G C 0.285 175.159 174.900 -0.044 0.000 0.994 69 G CA 0.015 45.105 45.100 -0.018 0.000 0.698 69 G HN 0.257 nan 8.290 nan 0.000 0.521 70 I N 0.224 120.773 120.570 -0.035 0.000 2.529 70 I HA 0.314 4.484 4.170 0.001 0.000 0.284 70 I C 1.381 177.374 176.117 -0.207 0.000 1.082 70 I CA 0.052 61.307 61.300 -0.074 0.000 1.406 70 I CB 1.190 39.194 38.000 0.008 0.000 1.405 70 I HN -0.028 nan 8.210 nan 0.000 0.548 71 K N 5.303 125.452 120.400 -0.418 0.000 2.380 71 K HA 0.195 4.515 4.320 0.001 0.000 0.198 71 K C -0.832 175.288 176.600 -0.800 0.000 1.070 71 K CA 0.290 56.182 56.287 -0.658 0.000 1.040 71 K CB 0.507 32.435 32.500 -0.953 0.000 0.903 71 K HN 0.447 nan 8.250 nan 0.000 0.549 72 Y N 0.745 120.978 120.300 -0.112 0.000 2.338 72 Y HA 0.368 4.919 4.550 0.000 0.000 0.328 72 Y C -0.102 175.693 175.900 -0.175 0.000 0.965 72 Y CA -1.105 56.913 58.100 -0.137 0.000 1.208 72 Y CB 1.669 40.070 38.460 -0.099 0.000 1.132 72 Y HN -0.390 nan 8.280 nan 0.000 0.469 73 V N 5.314 125.133 119.914 -0.158 0.000 2.459 73 V HA 0.395 4.516 4.120 0.001 0.000 0.295 73 V C -0.370 175.647 176.094 -0.129 0.000 1.029 73 V CA -0.765 61.400 62.300 -0.225 0.000 0.874 73 V CB 1.760 33.250 31.823 -0.554 0.000 0.985 73 V HN 0.520 nan 8.190 nan 0.000 0.438 74 I N 4.615 125.130 120.570 -0.091 0.000 2.328 74 I HA 0.812 4.982 4.170 0.001 0.000 0.287 74 I C 0.692 176.748 176.117 -0.103 0.000 1.012 74 I CA 0.421 61.671 61.300 -0.084 0.000 1.195 74 I CB 0.283 38.227 38.000 -0.092 0.000 1.350 74 I HN 0.922 nan 8.210 nan 0.000 0.464 75 G N 5.628 114.392 108.800 -0.060 0.000 2.265 75 G HA2 -0.005 3.955 3.960 0.001 0.000 0.246 75 G HA3 -0.005 3.955 3.960 0.001 0.000 0.246 75 G C -0.692 174.288 174.900 0.133 0.000 1.299 75 G CA -0.871 44.208 45.100 -0.035 0.000 1.117 75 G HN 0.807 nan 8.290 nan 0.000 0.485 76 H N -1.559 117.515 119.070 0.006 0.000 4.443 76 H HA -0.124 4.433 4.556 0.001 0.000 0.305 76 H C 1.034 176.345 175.328 -0.029 0.000 0.701 76 H CA 0.386 56.452 56.048 0.029 0.000 0.852 76 H CB -0.611 29.195 29.762 0.075 0.000 1.134 76 H HN 0.714 nan 8.280 nan 0.000 0.326 77 L N 2.739 123.983 121.223 0.036 0.000 1.976 77 L HA -0.087 4.253 4.340 0.001 0.000 0.209 77 L C 1.261 178.090 176.870 -0.067 0.000 1.071 77 L CA 2.313 57.118 54.840 -0.058 0.000 0.746 77 L CB 0.129 42.190 42.059 0.004 0.000 0.890 77 L HN 0.628 nan 8.230 nan 0.000 0.432 78 c N -0.907 117.702 118.600 0.015 0.000 2.401 78 c HA 0.255 4.825 4.570 0.001 0.000 0.365 78 c C 2.096 176.202 174.090 0.027 0.000 1.250 78 c CA -0.457 55.882 56.329 0.015 0.000 2.131 78 c CB 1.016 43.559 42.510 0.055 0.000 2.445 78 c HN 0.527 nan 8.230 nan 0.000 0.550 79 S N 1.880 117.589 115.700 0.015 0.000 2.400 79 S HA -0.195 4.275 4.470 0.001 0.000 0.232 79 S C 1.986 176.598 174.600 0.020 0.000 1.025 79 S CA 1.711 59.923 58.200 0.019 0.000 0.993 79 S CB -0.426 62.787 63.200 0.021 0.000 0.808 79 S HN 0.981 nan 8.310 nan 0.000 0.478 80 S N 1.440 117.155 115.700 0.025 0.000 2.406 80 S HA 0.009 4.480 4.470 0.001 0.000 0.228 80 S C 1.913 176.524 174.600 0.019 0.000 1.020 80 S CA 1.115 59.328 58.200 0.021 0.000 0.965 80 S CB -0.493 62.724 63.200 0.028 0.000 0.798 80 S HN 0.347 nan 8.310 nan 0.000 0.488 81 S N 1.122 116.847 115.700 0.042 0.000 2.377 81 S HA 0.008 4.478 4.470 0.001 0.000 0.223 81 S C 2.030 176.611 174.600 -0.032 0.000 1.030 81 S CA 1.440 59.675 58.200 0.060 0.000 0.970 81 S CB -0.713 62.590 63.200 0.171 0.000 0.830 81 S HN 0.733 nan 8.310 nan 0.000 0.473 82 T N 2.039 116.578 114.554 -0.026 0.000 2.737 82 T HA -0.075 4.275 4.350 0.001 0.000 0.265 82 T C 1.935 176.563 174.700 -0.121 0.000 1.038 82 T CA 0.930 62.968 62.100 -0.103 0.000 1.144 82 T CB -0.265 68.628 68.868 0.042 0.000 0.866 82 T HN 0.289 nan 8.240 nan 0.000 0.434 83 Q N 0.361 120.128 119.800 -0.055 0.000 2.014 83 Q HA -0.121 4.219 4.340 0.001 0.000 0.207 83 Q C -0.439 175.523 176.000 -0.064 0.000 0.993 83 Q CA 1.964 57.745 55.803 -0.037 0.000 0.850 83 Q CB -1.309 27.415 28.738 -0.024 0.000 0.916 83 Q HN 0.385 nan 8.270 nan 0.000 0.417 84 P HA -0.167 nan 4.420 nan 0.000 0.215 84 P C 0.790 177.962 177.300 -0.214 0.000 1.157 84 P CA 2.195 65.226 63.100 -0.115 0.000 0.874 84 P CB -0.281 31.363 31.700 -0.093 0.000 0.790 85 A N -0.787 121.815 122.820 -0.364 0.000 2.066 85 A HA -0.099 4.222 4.320 0.001 0.000 0.218 85 A C 2.493 179.653 177.584 -0.706 0.000 1.157 85 A CA 1.586 53.221 52.037 -0.670 0.000 0.670 85 A CB -1.527 16.894 19.000 -0.965 0.000 0.804 85 A HN 0.214 nan 8.150 nan 0.000 0.453 86 S N 0.390 115.906 115.700 -0.307 0.000 2.368 86 S HA -0.268 4.202 4.470 0.001 0.000 0.226 86 S C 1.697 176.268 174.600 -0.050 0.000 1.044 86 S CA 2.108 60.293 58.200 -0.026 0.000 1.062 86 S CB -0.519 62.744 63.200 0.105 0.000 0.931 86 S HN 0.609 nan 8.310 nan 0.000 0.440 87 D N 1.079 121.474 120.400 -0.008 0.000 2.084 87 D HA -0.062 4.579 4.640 0.001 0.000 0.194 87 D C 2.030 178.206 176.300 -0.206 0.000 0.990 87 D CA 1.367 55.337 54.000 -0.049 0.000 0.826 87 D CB -0.582 40.235 40.800 0.028 0.000 0.971 87 D HN 0.460 nan 8.370 nan 0.000 0.453 88 I N 0.296 120.715 120.570 -0.251 0.000 2.151 88 I HA -0.329 3.842 4.170 0.001 0.000 0.243 88 I C 2.320 178.285 176.117 -0.253 0.000 1.080 88 I CA 1.353 62.485 61.300 -0.280 0.000 1.339 88 I CB -0.371 37.409 38.000 -0.366 0.000 1.039 88 I HN 0.090 nan 8.210 nan 0.000 0.409 89 Y N 0.052 120.270 120.300 -0.137 0.000 2.242 89 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 89 Y C 2.677 178.464 175.900 -0.187 0.000 1.137 89 Y CA 0.654 58.670 58.100 -0.141 0.000 1.181 89 Y CB -0.301 38.091 38.460 -0.113 0.000 0.989 89 Y HN 0.157 nan 8.280 nan 0.000 0.527 90 E N 0.660 120.746 120.200 -0.190 0.000 2.072 90 E HA -0.196 4.154 4.350 0.001 0.000 0.191 90 E C 1.342 177.806 176.600 -0.227 0.000 0.985 90 E CA 1.250 57.462 56.400 -0.313 0.000 0.801 90 E CB -0.143 29.124 29.700 -0.723 0.000 0.750 90 E HN 0.446 nan 8.360 nan 0.000 0.452 91 D N 0.710 120.980 120.400 -0.217 0.000 2.203 91 D HA -0.159 4.481 4.640 0.001 0.000 0.199 91 D C 0.675 176.920 176.300 -0.091 0.000 0.997 91 D CA 1.139 55.057 54.000 -0.137 0.000 0.863 91 D CB 0.035 40.764 40.800 -0.119 0.000 0.928 91 D HN 0.265 nan 8.370 nan 0.000 0.458 92 E N -0.803 119.351 120.200 -0.076 0.000 2.789 92 E HA 0.302 4.652 4.350 0.001 0.000 0.208 92 E C 0.330 176.899 176.600 -0.050 0.000 0.988 92 E CA -0.191 56.178 56.400 -0.051 0.000 1.092 92 E CB 0.754 30.433 29.700 -0.036 0.000 1.066 92 E HN 0.116 nan 8.360 nan 0.000 0.465 93 G N 2.477 111.240 108.800 -0.061 0.000 2.290 93 G HA2 -0.262 3.698 3.960 0.001 0.000 0.270 93 G HA3 -0.262 3.698 3.960 0.001 0.000 0.270 93 G C -0.067 174.785 174.900 -0.079 0.000 0.891 93 G CA 0.391 45.452 45.100 -0.064 0.000 1.321 93 G HN 0.322 nan 8.290 nan 0.000 0.425 94 I N 1.377 121.905 120.570 -0.070 0.000 2.534 94 I HA 0.339 4.509 4.170 0.001 0.000 0.288 94 I C 0.140 176.186 176.117 -0.118 0.000 1.077 94 I CA -1.124 60.099 61.300 -0.128 0.000 1.051 94 I CB 1.929 39.875 38.000 -0.090 0.000 1.234 94 I HN 0.298 nan 8.210 nan 0.000 0.425 95 L N 7.055 128.201 121.223 -0.128 0.000 2.331 95 L HA 0.469 4.810 4.340 0.001 0.000 0.278 95 L C -0.463 176.323 176.870 -0.141 0.000 1.106 95 L CA 0.313 55.109 54.840 -0.074 0.000 0.824 95 L CB 0.915 42.978 42.059 0.007 0.000 1.142 95 L HN 0.671 nan 8.230 nan 0.000 0.443 96 M N 6.584 126.115 119.600 -0.115 0.000 2.167 96 M HA 0.503 4.984 4.480 0.001 0.000 0.333 96 M C -1.500 174.769 176.300 -0.052 0.000 1.030 96 M CA -0.388 54.841 55.300 -0.119 0.000 0.963 96 M CB 0.940 33.551 32.600 0.017 0.000 1.589 96 M HN 0.580 nan 8.290 nan 0.000 0.431 97 I N 4.423 124.962 120.570 -0.051 0.000 2.382 97 I HA 0.324 4.494 4.170 0.001 0.000 0.286 97 I C -0.509 175.608 176.117 -0.000 0.000 1.002 97 I CA -0.583 60.697 61.300 -0.032 0.000 1.135 97 I CB 2.029 39.998 38.000 -0.052 0.000 1.288 97 I HN 0.573 nan 8.210 nan 0.000 0.448 98 T N 7.515 122.085 114.554 0.026 0.000 2.795 98 T HA 0.318 4.669 4.350 0.001 0.000 0.282 98 T C -2.002 172.704 174.700 0.010 0.000 0.980 98 T CA -1.235 60.875 62.100 0.018 0.000 1.012 98 T CB 1.672 70.558 68.868 0.029 0.000 0.936 98 T HN 0.445 nan 8.240 nan 0.000 0.457 99 P HA 0.407 nan 4.420 nan 0.000 0.266 99 P C 0.252 177.490 177.300 -0.104 0.000 1.381 99 P CA -0.145 62.953 63.100 -0.002 0.000 0.940 99 P CB 0.414 32.129 31.700 0.024 0.000 1.435 100 A N -1.228 121.449 122.820 -0.239 0.000 2.692 100 A HA 0.539 4.860 4.320 0.001 0.000 0.175 100 A C 0.849 178.290 177.584 -0.239 0.000 1.537 100 A CA 0.316 52.070 52.037 -0.472 0.000 1.134 100 A CB -0.381 17.937 19.000 -1.136 0.000 1.419 100 A HN 0.166 nan 8.150 nan 0.000 0.514 101 A N 1.041 123.791 122.820 -0.116 0.000 2.366 101 A HA 0.534 4.854 4.320 0.001 0.000 0.272 101 A C 0.956 178.541 177.584 0.001 0.000 1.135 101 A CA 0.764 52.777 52.037 -0.040 0.000 0.804 101 A CB -0.168 18.830 19.000 -0.004 0.000 1.064 101 A HN 0.904 nan 8.150 nan 0.000 0.499 102 T N -0.519 114.051 114.554 0.027 0.000 3.145 102 T HA 0.498 4.848 4.350 0.001 0.000 0.281 102 T C 0.525 175.266 174.700 0.067 0.000 1.003 102 T CA 0.479 62.617 62.100 0.063 0.000 0.901 102 T CB -0.143 68.789 68.868 0.107 0.000 1.112 102 T HN 1.161 nan 8.240 nan 0.000 0.535 103 A N 3.050 125.899 122.820 0.048 0.000 2.451 103 A HA 0.532 4.853 4.320 0.001 0.000 0.266 103 A C -1.114 176.492 177.584 0.037 0.000 1.119 103 A CA -1.257 50.806 52.037 0.044 0.000 0.786 103 A CB 0.304 19.322 19.000 0.030 0.000 1.061 103 A HN 0.173 nan 8.150 nan 0.000 0.503 104 P HA -0.175 nan 4.420 nan 0.000 0.219 104 P C 1.099 178.406 177.300 0.012 0.000 1.146 104 P CA 1.315 64.434 63.100 0.031 0.000 0.808 104 P CB 0.233 31.953 31.700 0.033 0.000 0.779 105 E N -0.194 120.006 120.200 -0.000 0.000 2.427 105 E HA -0.090 4.260 4.350 0.001 0.000 0.196 105 E C 1.819 178.390 176.600 -0.048 0.000 1.028 105 E CA 0.436 56.819 56.400 -0.028 0.000 0.864 105 E CB -1.069 28.612 29.700 -0.031 0.000 0.813 105 E HN 0.262 nan 8.360 nan 0.000 0.514 106 L N 1.385 122.597 121.223 -0.019 0.000 2.191 106 L HA -0.036 4.305 4.340 0.001 0.000 0.212 106 L C 1.782 178.646 176.870 -0.011 0.000 1.103 106 L CA 1.613 56.447 54.840 -0.011 0.000 0.769 106 L CB -0.217 41.855 42.059 0.023 0.000 0.908 106 L HN -0.050 nan 8.230 nan 0.000 0.438 107 T N -1.108 113.444 114.554 -0.003 0.000 3.054 107 T HA 0.310 4.660 4.350 0.001 0.000 0.255 107 T C 1.341 176.036 174.700 -0.009 0.000 1.035 107 T CA 0.496 62.604 62.100 0.013 0.000 0.941 107 T CB 0.329 69.223 68.868 0.044 0.000 1.026 107 T HN 0.416 nan 8.240 nan 0.000 0.533 108 A N 0.837 123.631 122.820 -0.043 0.000 2.267 108 A HA 0.253 4.573 4.320 0.001 0.000 0.213 108 A C 2.082 179.612 177.584 -0.091 0.000 1.192 108 A CA 0.149 52.155 52.037 -0.050 0.000 0.851 108 A CB -0.058 18.915 19.000 -0.045 0.000 0.881 108 A HN 0.288 nan 8.150 nan 0.000 0.494 109 R N -1.218 119.182 120.500 -0.168 0.000 2.210 109 R HA 0.201 4.541 4.340 0.001 0.000 0.203 109 R C 1.281 177.474 176.300 -0.178 0.000 1.010 109 R CA 0.711 56.641 56.100 -0.284 0.000 1.008 109 R CB 0.094 29.999 30.300 -0.660 0.000 0.923 109 R HN 0.630 nan 8.270 nan 0.000 0.469 110 G N -0.199 108.573 108.800 -0.046 0.000 2.144 110 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 110 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 110 G C -0.038 174.987 174.900 0.208 0.000 0.988 110 G CA -0.480 44.659 45.100 0.064 0.000 0.659 110 G HN 0.315 nan 8.290 nan 0.000 0.522 111 Y N -0.054 120.248 120.300 0.004 0.000 2.357 111 Y HA 0.316 4.866 4.550 -0.000 0.000 0.340 111 Y C 1.760 177.661 175.900 0.002 0.000 1.260 111 Y CA 0.285 58.386 58.100 0.002 0.000 1.425 111 Y CB 0.659 39.121 38.460 0.002 0.000 1.326 111 Y HN 0.218 nan 8.280 nan 0.000 0.580 112 Q N 1.091 120.954 119.800 0.105 0.000 2.185 112 Q HA 0.216 4.556 4.340 0.001 0.000 0.234 112 Q C 0.466 176.474 176.000 0.013 0.000 0.819 112 Q CA 0.040 55.872 55.803 0.049 0.000 0.961 112 Q CB 0.728 29.481 28.738 0.025 0.000 1.140 112 Q HN 0.637 nan 8.270 nan 0.000 0.492 113 L N 0.872 122.099 121.223 0.006 0.000 2.818 113 L HA 0.291 4.632 4.340 0.001 0.000 0.243 113 L C -0.544 176.321 176.870 -0.008 0.000 1.185 113 L CA -0.232 54.596 54.840 -0.019 0.000 0.988 113 L CB 0.574 42.611 42.059 -0.037 0.000 1.292 113 L HN 0.137 nan 8.230 nan 0.000 0.519 114 I N 1.318 121.903 120.570 0.025 0.000 2.336 114 I HA 0.415 4.586 4.170 0.001 0.000 0.292 114 I C -0.270 175.836 176.117 -0.018 0.000 0.991 114 I CA -0.581 60.740 61.300 0.036 0.000 1.227 114 I CB 1.337 39.398 38.000 0.102 0.000 1.366 114 I HN -0.073 nan 8.210 nan 0.000 0.466 115 L N 6.409 127.601 121.223 -0.052 0.000 2.388 115 L HA 0.576 4.916 4.340 0.001 0.000 0.264 115 L C 0.006 176.905 176.870 0.050 0.000 0.998 115 L CA -0.439 54.333 54.840 -0.112 0.000 0.817 115 L CB 2.333 44.120 42.059 -0.454 0.000 1.338 115 L HN 0.471 nan 8.230 nan 0.000 0.414 116 R N -0.689 119.941 120.500 0.217 0.000 2.732 116 R HA 0.717 5.057 4.340 0.001 0.000 0.278 116 R C -0.202 176.292 176.300 0.324 0.000 0.976 116 R CA -0.258 55.960 56.100 0.197 0.000 0.963 116 R CB 1.816 32.189 30.300 0.122 0.000 1.150 116 R HN 0.721 nan 8.270 nan 0.000 0.478 117 T N -2.578 112.076 114.554 0.166 0.000 3.393 117 T HA 0.203 4.554 4.350 0.001 0.000 0.298 117 T C -0.402 174.288 174.700 -0.016 0.000 1.004 117 T CA -0.490 61.694 62.100 0.140 0.000 0.956 117 T CB 0.152 69.140 68.868 0.201 0.000 1.182 117 T HN 0.539 nan 8.240 nan 0.000 0.497 118 T N -0.234 114.251 114.554 -0.116 0.000 2.876 118 T HA 0.756 5.107 4.350 0.001 0.000 0.289 118 T C 0.642 175.017 174.700 -0.542 0.000 1.014 118 T CA -0.738 61.231 62.100 -0.218 0.000 0.986 118 T CB 1.611 70.463 68.868 -0.027 0.000 1.021 118 T HN 0.347 nan 8.240 nan 0.000 0.458 119 G N 0.885 109.073 108.800 -1.021 0.000 2.667 119 G HA2 0.521 4.482 3.960 0.001 0.000 0.250 119 G HA3 0.521 4.482 3.960 0.001 0.000 0.250 119 G C -0.980 173.888 174.900 -0.053 0.000 1.212 119 G CA -0.378 44.113 45.100 -1.014 0.000 0.874 119 G HN 0.551 nan 8.290 nan 0.000 0.561 120 L N -0.449 120.912 121.223 0.230 0.000 2.323 120 L HA 0.400 4.740 4.340 0.001 0.000 0.265 120 L C 1.060 178.159 176.870 0.382 0.000 1.012 120 L CA -0.529 54.465 54.840 0.256 0.000 0.820 120 L CB 1.928 44.077 42.059 0.150 0.000 1.334 120 L HN 0.516 nan 8.230 nan 0.000 0.427 121 D N -0.404 120.144 120.400 0.246 0.000 2.133 121 D HA -0.203 4.438 4.640 0.001 0.000 0.195 121 D C 1.962 178.267 176.300 0.009 0.000 0.997 121 D CA 1.845 55.915 54.000 0.116 0.000 0.840 121 D CB -0.052 40.832 40.800 0.140 0.000 0.947 121 D HN 0.680 nan 8.370 nan 0.000 0.452 122 S N 1.024 116.755 115.700 0.051 0.000 2.392 122 S HA -0.240 4.230 4.470 0.001 0.000 0.232 122 S C 1.551 176.186 174.600 0.058 0.000 1.041 122 S CA 1.498 59.711 58.200 0.020 0.000 1.026 122 S CB -0.377 62.849 63.200 0.042 0.000 0.845 122 S HN 0.041 nan 8.310 nan 0.000 0.465 123 D N 1.713 122.234 120.400 0.202 0.000 2.265 123 D HA -0.090 4.551 4.640 0.001 0.000 0.208 123 D C 2.140 178.595 176.300 0.258 0.000 0.977 123 D CA 1.093 55.313 54.000 0.366 0.000 0.871 123 D CB -0.381 40.871 40.800 0.754 0.000 0.925 123 D HN 0.690 nan 8.370 nan 0.000 0.485 124 Q N -0.390 119.360 119.800 -0.084 0.000 2.297 124 Q HA 0.027 4.368 4.340 0.001 0.000 0.204 124 Q C 2.160 178.093 176.000 -0.111 0.000 0.962 124 Q CA 0.907 56.538 55.803 -0.286 0.000 0.879 124 Q CB 0.039 28.438 28.738 -0.565 0.000 0.947 124 Q HN 0.249 nan 8.270 nan 0.000 0.462 125 G N 2.106 110.846 108.800 -0.100 0.000 2.434 125 G HA2 -0.178 3.782 3.960 0.001 0.000 0.214 125 G HA3 -0.178 3.782 3.960 0.001 0.000 0.214 125 G C -1.008 173.833 174.900 -0.098 0.000 1.202 125 G CA 0.410 45.426 45.100 -0.139 0.000 0.788 125 G HN 0.288 nan 8.290 nan 0.000 0.539 126 P HA -0.017 nan 4.420 nan 0.000 0.217 126 P C 1.986 179.295 177.300 0.016 0.000 1.150 126 P CA 1.629 64.724 63.100 -0.009 0.000 0.832 126 P CB -0.161 31.552 31.700 0.022 0.000 0.787 127 T N -0.206 114.378 114.554 0.049 0.000 2.614 127 T HA -0.164 4.187 4.350 0.001 0.000 0.263 127 T C 1.931 176.676 174.700 0.075 0.000 1.055 127 T CA 1.762 63.910 62.100 0.079 0.000 1.162 127 T CB -1.216 67.736 68.868 0.139 0.000 0.863 127 T HN 0.023 nan 8.240 nan 0.000 0.414 128 A N 1.980 124.830 122.820 0.050 0.000 1.869 128 A HA -0.090 4.230 4.320 0.001 0.000 0.218 128 A C 2.709 180.320 177.584 0.045 0.000 1.203 128 A CA 2.666 54.753 52.037 0.083 0.000 0.638 128 A CB -1.506 17.516 19.000 0.036 0.000 0.831 128 A HN 0.566 nan 8.150 nan 0.000 0.450 129 A N -0.379 122.409 122.820 -0.054 0.000 1.903 129 A HA -0.291 4.029 4.320 0.001 0.000 0.219 129 A C 2.150 179.702 177.584 -0.052 0.000 1.191 129 A CA 2.670 54.659 52.037 -0.080 0.000 0.638 129 A CB -0.587 18.356 19.000 -0.096 0.000 0.823 129 A HN 0.660 nan 8.150 nan 0.000 0.451 130 K N -2.071 118.321 120.400 -0.013 0.000 2.057 130 K HA -0.196 4.125 4.320 0.001 0.000 0.207 130 K C 1.955 178.541 176.600 -0.024 0.000 1.049 130 K CA 1.739 58.017 56.287 -0.015 0.000 0.931 130 K CB -0.432 32.074 32.500 0.009 0.000 0.714 130 K HN 0.518 nan 8.250 nan 0.000 0.440 131 Y N 1.172 121.437 120.300 -0.058 0.000 2.145 131 Y HA -0.179 4.372 4.550 0.000 0.000 0.286 131 Y C 1.797 177.641 175.900 -0.093 0.000 1.145 131 Y CA 1.903 59.971 58.100 -0.052 0.000 1.148 131 Y CB -0.029 38.426 38.460 -0.007 0.000 0.981 131 Y HN 0.023 nan 8.280 nan 0.000 0.507 132 I N -0.445 120.076 120.570 -0.081 0.000 2.163 132 I HA -0.362 3.808 4.170 0.001 0.000 0.243 132 I C 2.390 178.330 176.117 -0.296 0.000 1.085 132 I CA 1.330 62.462 61.300 -0.280 0.000 1.347 132 I CB -0.563 37.232 38.000 -0.342 0.000 1.044 132 I HN 0.279 nan 8.210 nan 0.000 0.408 133 L N 0.334 121.429 121.223 -0.214 0.000 1.970 133 L HA -0.242 4.099 4.340 0.001 0.000 0.212 133 L C 2.551 179.314 176.870 -0.179 0.000 1.071 133 L CA 1.875 56.611 54.840 -0.173 0.000 0.751 133 L CB -0.475 41.509 42.059 -0.125 0.000 0.889 133 L HN 0.321 nan 8.230 nan 0.000 0.432 134 E N -1.018 119.064 120.200 -0.195 0.000 2.190 134 E HA -0.112 4.239 4.350 0.001 0.000 0.191 134 E C 1.920 178.363 176.600 -0.262 0.000 0.978 134 E CA 0.578 56.860 56.400 -0.195 0.000 0.839 134 E CB 0.344 29.944 29.700 -0.166 0.000 0.787 134 E HN 0.360 nan 8.360 nan 0.000 0.473 135 K N 0.035 120.183 120.400 -0.420 0.000 2.286 135 K HA 0.058 4.379 4.320 0.001 0.000 0.203 135 K C 1.982 178.352 176.600 -0.384 0.000 1.078 135 K CA 0.234 56.223 56.287 -0.496 0.000 0.957 135 K CB 0.633 32.609 32.500 -0.873 0.000 1.018 135 K HN -0.126 nan 8.250 nan 0.000 0.484 136 V N 1.303 120.973 119.914 -0.407 0.000 2.407 136 V HA -0.078 4.043 4.120 0.001 0.000 0.245 136 V C 0.332 176.306 176.094 -0.199 0.000 1.041 136 V CA 0.781 62.943 62.300 -0.229 0.000 1.040 136 V CB -0.614 31.085 31.823 -0.207 0.000 0.671 136 V HN 0.340 nan 8.190 nan 0.000 0.455 137 K N -0.030 120.228 120.400 -0.237 0.000 3.490 137 K HA -0.180 4.140 4.320 0.001 0.000 0.273 137 K C -2.181 174.327 176.600 -0.154 0.000 0.916 137 K CA -0.050 56.126 56.287 -0.184 0.000 0.718 137 K CB -1.581 30.837 32.500 -0.135 0.000 1.477 137 K HN 0.476 nan 8.250 nan 0.000 0.452 138 P HA -0.012 nan 4.420 nan 0.000 0.272 138 P C 0.527 177.781 177.300 -0.077 0.000 1.254 138 P CA -0.195 62.832 63.100 -0.123 0.000 0.795 138 P CB 0.563 32.152 31.700 -0.186 0.000 1.022 139 Q N -0.777 119.005 119.800 -0.030 0.000 2.462 139 Q HA 0.169 4.509 4.340 0.001 0.000 0.224 139 Q C 0.010 176.001 176.000 -0.013 0.000 0.911 139 Q CA 0.590 56.380 55.803 -0.022 0.000 0.925 139 Q CB 0.489 29.222 28.738 -0.007 0.000 1.063 139 Q HN 0.318 nan 8.270 nan 0.000 0.572 140 R N 0.636 121.136 120.500 0.001 0.000 2.539 140 R HA 0.425 4.765 4.340 0.001 0.000 0.295 140 R C -1.365 174.938 176.300 0.004 0.000 1.138 140 R CA -0.199 55.903 56.100 0.003 0.000 0.936 140 R CB 1.467 31.776 30.300 0.015 0.000 1.182 140 R HN 0.023 nan 8.270 nan 0.000 0.459 141 I N 2.168 122.734 120.570 -0.007 0.000 2.353 141 I HA 0.480 4.650 4.170 0.001 0.000 0.293 141 I C 0.317 176.360 176.117 -0.125 0.000 0.992 141 I CA -0.584 60.720 61.300 0.007 0.000 1.268 141 I CB 1.795 39.816 38.000 0.035 0.000 1.387 141 I HN 0.583 nan 8.210 nan 0.000 0.478 142 A N 7.628 130.301 122.820 -0.245 0.000 2.325 142 A HA 0.858 5.179 4.320 0.001 0.000 0.333 142 A C -0.610 176.763 177.584 -0.352 0.000 1.155 142 A CA -0.529 51.125 52.037 -0.640 0.000 0.814 142 A CB 0.843 19.261 19.000 -0.970 0.000 1.206 142 A HN 0.674 nan 8.150 nan 0.000 0.482 143 I N 2.117 122.502 120.570 -0.308 0.000 2.466 143 I HA 0.484 4.655 4.170 0.001 0.000 0.289 143 I C -0.720 175.264 176.117 -0.223 0.000 1.026 143 I CA -0.820 60.426 61.300 -0.090 0.000 1.078 143 I CB 1.793 39.848 38.000 0.091 0.000 1.249 143 I HN 0.441 nan 8.210 nan 0.000 0.429 144 V N 6.970 126.806 119.914 -0.130 0.000 2.823 144 V HA 0.688 4.808 4.120 0.001 0.000 0.312 144 V C -1.250 174.705 176.094 -0.232 0.000 1.072 144 V CA -0.083 62.113 62.300 -0.174 0.000 0.937 144 V CB 2.129 33.974 31.823 0.037 0.000 1.013 144 V HN 0.955 nan 8.190 nan 0.000 0.430 145 H N 2.268 121.188 119.070 -0.249 0.000 2.960 145 H HA 0.679 5.236 4.556 0.001 0.000 0.338 145 H C -0.656 174.611 175.328 -0.101 0.000 1.261 145 H CA -0.312 55.537 56.048 -0.331 0.000 1.136 145 H CB 1.240 30.829 29.762 -0.289 0.000 1.875 145 H HN 0.490 nan 8.280 nan 0.000 0.550 146 D N 0.358 120.803 120.400 0.075 0.000 2.368 146 D HA -0.014 4.626 4.640 0.001 0.000 0.218 146 D C 0.173 176.611 176.300 0.229 0.000 1.112 146 D CA 0.015 54.114 54.000 0.166 0.000 0.834 146 D CB -0.001 40.924 40.800 0.208 0.000 0.953 146 D HN 0.750 nan 8.370 nan 0.000 0.505 147 K N -0.849 119.814 120.400 0.438 0.000 3.048 147 K HA -0.338 3.982 4.320 0.001 0.000 0.274 147 K C -0.251 176.456 176.600 0.178 0.000 1.098 147 K CA 0.919 57.410 56.287 0.341 0.000 0.807 147 K CB -2.629 30.041 32.500 0.282 0.000 1.217 147 K HN 0.383 nan 8.250 nan 0.000 0.477 148 Q N 0.472 120.373 119.800 0.168 0.000 2.212 148 Q HA 0.209 4.549 4.340 0.001 0.000 0.238 148 Q C 1.542 177.611 176.000 0.116 0.000 0.955 148 Q CA -0.373 55.523 55.803 0.156 0.000 0.906 148 Q CB 1.042 29.912 28.738 0.220 0.000 1.215 148 Q HN 0.248 nan 8.270 nan 0.000 0.478 149 Q N 0.765 120.642 119.800 0.127 0.000 1.990 149 Q HA -0.226 4.115 4.340 0.001 0.000 0.200 149 Q C 1.674 177.725 176.000 0.085 0.000 0.980 149 Q CA 1.543 57.400 55.803 0.089 0.000 0.832 149 Q CB -0.757 28.038 28.738 0.095 0.000 0.897 149 Q HN 0.798 nan 8.270 nan 0.000 0.427 150 Y N 2.114 122.419 120.300 0.009 0.000 1.967 150 Y HA -0.311 4.239 4.550 0.001 0.000 0.260 150 Y C 2.474 178.308 175.900 -0.109 0.000 1.181 150 Y CA 2.368 60.442 58.100 -0.042 0.000 1.097 150 Y CB -1.002 37.419 38.460 -0.065 0.000 0.934 150 Y HN 0.182 nan 8.280 nan 0.000 0.492 151 G N -0.979 107.800 108.800 -0.035 0.000 2.422 151 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 151 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 151 G C 1.575 176.379 174.900 -0.159 0.000 1.146 151 G CA 0.942 45.935 45.100 -0.178 0.000 0.769 151 G HN 0.571 nan 8.290 nan 0.000 0.547 152 E N 0.028 120.160 120.200 -0.114 0.000 2.112 152 E HA 0.013 4.364 4.350 0.001 0.000 0.190 152 E C 2.692 179.207 176.600 -0.142 0.000 0.979 152 E CA 0.675 56.941 56.400 -0.223 0.000 0.814 152 E CB -0.342 29.190 29.700 -0.279 0.000 0.762 152 E HN 0.329 nan 8.360 nan 0.000 0.460 153 G N 1.209 109.939 108.800 -0.117 0.000 2.418 153 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 153 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 153 G C 1.543 176.367 174.900 -0.127 0.000 1.158 153 G CA 0.624 45.662 45.100 -0.103 0.000 0.771 153 G HN 0.169 nan 8.290 nan 0.000 0.545 154 L N 0.603 121.709 121.223 -0.194 0.000 2.056 154 L HA 0.028 4.369 4.340 0.001 0.000 0.207 154 L C 3.382 180.196 176.870 -0.093 0.000 1.078 154 L CA 0.917 55.650 54.840 -0.179 0.000 0.749 154 L CB -0.395 41.495 42.059 -0.280 0.000 0.901 154 L HN 0.285 nan 8.230 nan 0.000 0.433 155 A N 0.264 123.088 122.820 0.006 0.000 1.972 155 A HA -0.232 4.088 4.320 0.001 0.000 0.219 155 A C 2.461 180.161 177.584 0.194 0.000 1.169 155 A CA 1.748 53.849 52.037 0.105 0.000 0.635 155 A CB -0.569 18.488 19.000 0.094 0.000 0.810 155 A HN 0.402 nan 8.150 nan 0.000 0.446 156 R N -0.400 120.180 120.500 0.133 0.000 2.090 156 R HA 0.018 4.359 4.340 0.001 0.000 0.228 156 R C 2.166 178.439 176.300 -0.046 0.000 1.110 156 R CA 1.331 57.460 56.100 0.048 0.000 0.973 156 R CB -0.378 29.916 30.300 -0.010 0.000 0.869 156 R HN 0.376 nan 8.270 nan 0.000 0.440 157 A N 0.524 123.297 122.820 -0.079 0.000 1.929 157 A HA -0.027 4.294 4.320 0.001 0.000 0.216 157 A C 2.198 179.702 177.584 -0.135 0.000 1.176 157 A CA 1.171 53.148 52.037 -0.100 0.000 0.628 157 A CB -0.313 18.624 19.000 -0.105 0.000 0.816 157 A HN 0.215 nan 8.150 nan 0.000 0.444 158 V N 0.019 119.805 119.914 -0.212 0.000 2.453 158 V HA -0.274 3.847 4.120 0.001 0.000 0.247 158 V C 2.698 178.696 176.094 -0.159 0.000 1.048 158 V CA 2.169 64.294 62.300 -0.291 0.000 1.049 158 V CB -0.652 30.769 31.823 -0.670 0.000 0.672 158 V HN 0.793 nan 8.190 nan 0.000 0.457 159 Q N -0.175 119.578 119.800 -0.078 0.000 2.096 159 Q HA -0.272 4.068 4.340 0.001 0.000 0.204 159 Q C 1.887 177.849 176.000 -0.063 0.000 0.982 159 Q CA 2.247 58.042 55.803 -0.014 0.000 0.850 159 Q CB -0.115 28.650 28.738 0.045 0.000 0.901 159 Q HN 0.618 nan 8.270 nan 0.000 0.422 160 D N -0.492 119.859 120.400 -0.081 0.000 2.097 160 D HA -0.103 4.538 4.640 0.001 0.000 0.197 160 D C 1.738 177.996 176.300 -0.070 0.000 0.984 160 D CA 1.517 55.470 54.000 -0.078 0.000 0.826 160 D CB -0.604 40.150 40.800 -0.077 0.000 0.973 160 D HN 0.488 nan 8.370 nan 0.000 0.460 161 G N 0.302 109.056 108.800 -0.076 0.000 2.559 161 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 161 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 161 G C 1.687 176.543 174.900 -0.074 0.000 1.126 161 G CA 0.058 45.115 45.100 -0.070 0.000 0.778 161 G HN 0.227 nan 8.290 nan 0.000 0.543 162 L N -0.781 120.395 121.223 -0.078 0.000 2.131 162 L HA 0.119 4.459 4.340 0.001 0.000 0.206 162 L C 2.706 179.538 176.870 -0.063 0.000 1.087 162 L CA 1.069 55.863 54.840 -0.076 0.000 0.767 162 L CB -0.108 41.908 42.059 -0.073 0.000 0.917 162 L HN 0.176 nan 8.230 nan 0.000 0.441 163 K N 0.245 120.611 120.400 -0.056 0.000 2.262 163 K HA 0.022 4.343 4.320 0.001 0.000 0.200 163 K C 0.383 176.955 176.600 -0.047 0.000 1.049 163 K CA 0.309 56.568 56.287 -0.048 0.000 0.979 163 K CB 0.388 32.863 32.500 -0.042 0.000 0.773 163 K HN -0.016 nan 8.250 nan 0.000 0.474 164 K N 0.415 120.786 120.400 -0.049 0.000 2.363 164 K HA 0.121 4.441 4.320 0.001 0.000 0.289 164 K C 0.198 176.769 176.600 -0.048 0.000 1.063 164 K CA 0.653 56.913 56.287 -0.044 0.000 0.967 164 K CB 0.999 33.474 32.500 -0.042 0.000 0.987 164 K HN 0.456 nan 8.250 nan 0.000 0.473 165 G N 2.825 111.597 108.800 -0.047 0.000 2.551 165 G HA2 -0.229 3.731 3.960 0.001 0.000 0.186 165 G HA3 -0.229 3.731 3.960 0.001 0.000 0.186 165 G C -0.069 174.798 174.900 -0.055 0.000 1.002 165 G CA -0.467 44.600 45.100 -0.056 0.000 0.723 165 G HN 0.626 nan 8.290 nan 0.000 0.481 166 N N -0.079 118.592 118.700 -0.048 0.000 2.740 166 N HA -0.137 4.604 4.740 0.001 0.000 0.248 166 N C 0.564 176.047 175.510 -0.046 0.000 1.062 166 N CA 1.325 54.350 53.050 -0.042 0.000 0.704 166 N CB -1.619 36.846 38.487 -0.036 0.000 0.968 166 N HN 1.800 nan 8.380 nan 0.000 0.547 167 A N 0.406 123.194 122.820 -0.053 0.000 2.332 167 A HA 0.301 4.621 4.320 0.001 0.000 0.258 167 A C 0.815 178.376 177.584 -0.039 0.000 1.087 167 A CA -0.380 51.623 52.037 -0.058 0.000 0.802 167 A CB 0.430 19.384 19.000 -0.077 0.000 1.042 167 A HN 0.408 nan 8.150 nan 0.000 0.489 168 N N 1.541 120.219 118.700 -0.036 0.000 2.868 168 N HA 0.273 5.013 4.740 0.001 0.000 0.252 168 N C -1.005 174.497 175.510 -0.013 0.000 1.130 168 N CA -0.305 52.734 53.050 -0.018 0.000 1.026 168 N CB 0.246 38.724 38.487 -0.015 0.000 1.335 168 N HN 0.301 nan 8.380 nan 0.000 0.516 169 V N 4.360 124.272 119.914 -0.005 0.000 2.223 169 V HA 0.007 4.127 4.120 0.001 0.000 0.249 169 V C 1.709 177.818 176.094 0.025 0.000 1.233 169 V CA -0.223 62.080 62.300 0.004 0.000 1.131 169 V CB 0.464 32.300 31.823 0.022 0.000 1.298 169 V HN 0.426 nan 8.190 nan 0.000 0.498 170 V N 4.017 123.938 119.914 0.012 0.000 2.324 170 V HA -0.159 3.962 4.120 0.001 0.000 0.250 170 V C 0.685 176.896 176.094 0.195 0.000 1.060 170 V CA 2.215 64.565 62.300 0.083 0.000 1.042 170 V CB -0.970 30.902 31.823 0.081 0.000 0.650 170 V HN 0.860 nan 8.190 nan 0.000 0.450 171 F N -3.197 116.811 119.950 0.097 0.000 2.703 171 F HA 0.649 5.176 4.527 0.000 0.000 0.308 171 F C -1.466 174.448 175.800 0.191 0.000 1.126 171 F CA -1.883 56.192 58.000 0.126 0.000 0.959 171 F CB 1.604 40.656 39.000 0.087 0.000 1.297 171 F HN -0.167 nan 8.300 nan 0.000 0.441 172 F N 2.807 122.954 119.950 0.328 0.000 2.499 172 F HA 0.620 5.148 4.527 0.001 0.000 0.333 172 F C -1.429 174.583 175.800 0.354 0.000 1.138 172 F CA -0.206 57.935 58.000 0.235 0.000 0.945 172 F CB 1.007 40.106 39.000 0.165 0.000 1.181 172 F HN 0.706 nan 8.300 nan 0.000 0.435 173 D N 3.171 123.600 120.400 0.048 0.000 2.645 173 D HA 0.539 5.179 4.640 0.001 0.000 0.228 173 D C -0.601 175.447 176.300 -0.420 0.000 1.148 173 D CA -0.306 53.712 54.000 0.031 0.000 0.860 173 D CB 2.429 43.396 40.800 0.279 0.000 1.548 173 D HN 0.758 nan 8.370 nan 0.000 0.460 174 G N 0.874 109.483 108.800 -0.319 0.000 2.412 174 G HA2 0.610 4.570 3.960 0.001 0.000 0.318 174 G HA3 0.610 4.570 3.960 0.001 0.000 0.318 174 G C -0.903 173.907 174.900 -0.149 0.000 1.146 174 G CA -0.188 44.641 45.100 -0.452 0.000 0.882 174 G HN 0.360 nan 8.290 nan 0.000 0.501 175 I N -0.069 120.462 120.570 -0.064 0.000 2.686 175 I HA 0.341 4.512 4.170 0.001 0.000 0.295 175 I C 0.200 176.401 176.117 0.139 0.000 1.114 175 I CA -0.571 60.796 61.300 0.111 0.000 1.038 175 I CB 2.550 40.697 38.000 0.245 0.000 1.238 175 I HN 0.470 nan 8.210 nan 0.000 0.420 176 T N 5.108 119.743 114.554 0.135 0.000 2.738 176 T HA 0.604 4.955 4.350 0.001 0.000 0.294 176 T C 0.326 175.103 174.700 0.128 0.000 0.914 176 T CA -0.637 61.525 62.100 0.103 0.000 1.052 176 T CB 0.362 69.261 68.868 0.053 0.000 0.897 176 T HN 0.757 nan 8.240 nan 0.000 0.522 177 A N 2.725 125.631 122.820 0.143 0.000 2.566 177 A HA 0.483 4.803 4.320 0.001 0.000 0.245 177 A C 1.628 179.266 177.584 0.089 0.000 1.056 177 A CA 0.335 52.461 52.037 0.148 0.000 0.757 177 A CB -0.868 18.219 19.000 0.146 0.000 0.979 177 A HN 1.833 nan 8.150 nan 0.000 0.508 178 G N 1.494 110.344 108.800 0.084 0.000 2.201 178 G HA2 -0.163 3.798 3.960 0.001 0.000 0.212 178 G HA3 -0.163 3.798 3.960 0.001 0.000 0.212 178 G C 0.053 174.943 174.900 -0.016 0.000 0.994 178 G CA 0.193 45.311 45.100 0.030 0.000 0.644 178 G HN 0.829 nan 8.290 nan 0.000 0.508 179 E N 0.456 120.639 120.200 -0.028 0.000 2.373 179 E HA 0.383 4.733 4.350 0.001 0.000 0.267 179 E C 0.575 176.939 176.600 -0.394 0.000 1.032 179 E CA 0.003 56.233 56.400 -0.283 0.000 0.889 179 E CB 0.622 29.992 29.700 -0.550 0.000 0.984 179 E HN 0.213 nan 8.360 nan 0.000 0.425 180 K N 1.044 121.153 120.400 -0.486 0.000 2.474 180 K HA 0.094 4.414 4.320 0.001 0.000 0.204 180 K C -0.221 176.095 176.600 -0.474 0.000 1.220 180 K CA 0.017 56.115 56.287 -0.315 0.000 0.966 180 K CB 0.555 32.982 32.500 -0.122 0.000 1.049 180 K HN 0.314 nan 8.250 nan 0.000 0.554 181 D N 0.647 120.691 120.400 -0.593 0.000 2.396 181 D HA 0.197 4.837 4.640 0.001 0.000 0.225 181 D C -0.653 175.295 176.300 -0.586 0.000 1.121 181 D CA -0.474 53.275 54.000 -0.419 0.000 0.853 181 D CB 0.148 40.805 40.800 -0.238 0.000 1.043 181 D HN -0.111 nan 8.370 nan 0.000 0.500 182 F N 1.414 121.346 119.950 -0.030 0.000 2.772 182 F HA 0.148 4.676 4.527 0.001 0.000 0.302 182 F C 2.163 177.956 175.800 -0.012 0.000 1.136 182 F CA -0.409 57.576 58.000 -0.025 0.000 1.322 182 F CB 0.220 39.196 39.000 -0.039 0.000 0.967 182 F HN 0.202 nan 8.300 nan 0.000 0.513 183 S N -0.289 115.460 115.700 0.083 0.000 2.392 183 S HA -0.233 4.238 4.470 0.001 0.000 0.232 183 S C 2.303 176.939 174.600 0.060 0.000 1.041 183 S CA 2.183 60.418 58.200 0.058 0.000 1.026 183 S CB -0.350 62.859 63.200 0.016 0.000 0.845 183 S HN 0.453 nan 8.310 nan 0.000 0.465 184 T N 1.992 116.577 114.554 0.052 0.000 2.777 184 T HA -0.012 4.338 4.350 0.001 0.000 0.266 184 T C 1.736 176.465 174.700 0.048 0.000 1.040 184 T CA 1.108 63.228 62.100 0.034 0.000 1.141 184 T CB -0.338 68.538 68.868 0.014 0.000 0.868 184 T HN 0.244 nan 8.240 nan 0.000 0.444 185 L N 1.875 123.162 121.223 0.107 0.000 2.005 185 L HA 0.039 4.380 4.340 0.001 0.000 0.207 185 L C 2.617 179.562 176.870 0.125 0.000 1.072 185 L CA 1.810 56.726 54.840 0.128 0.000 0.744 185 L CB -1.176 41.001 42.059 0.196 0.000 0.895 185 L HN 0.214 nan 8.230 nan 0.000 0.433 186 V N -0.594 119.397 119.914 0.129 0.000 2.407 186 V HA -0.141 3.980 4.120 0.001 0.000 0.248 186 V C 2.450 178.594 176.094 0.084 0.000 1.055 186 V CA 1.745 64.113 62.300 0.113 0.000 1.049 186 V CB -1.436 30.452 31.823 0.109 0.000 0.662 186 V HN 0.502 nan 8.190 nan 0.000 0.455 187 A N 0.159 123.016 122.820 0.061 0.000 2.015 187 A HA -0.114 4.207 4.320 0.001 0.000 0.219 187 A C 2.489 180.095 177.584 0.037 0.000 1.163 187 A CA 1.670 53.731 52.037 0.041 0.000 0.646 187 A CB -0.676 18.338 19.000 0.024 0.000 0.806 187 A HN 0.622 nan 8.150 nan 0.000 0.448 188 R N -0.309 120.210 120.500 0.032 0.000 2.119 188 R HA 0.052 4.393 4.340 0.001 0.000 0.222 188 R C 1.761 178.130 176.300 0.115 0.000 1.088 188 R CA 0.907 57.012 56.100 0.009 0.000 0.984 188 R CB -0.279 29.951 30.300 -0.117 0.000 0.884 188 R HN 0.543 nan 8.270 nan 0.000 0.447 189 L N 0.637 121.953 121.223 0.154 0.000 2.093 189 L HA -0.146 4.195 4.340 0.001 0.000 0.208 189 L C 2.636 179.566 176.870 0.099 0.000 1.085 189 L CA 1.314 56.253 54.840 0.165 0.000 0.755 189 L CB -0.466 41.660 42.059 0.112 0.000 0.904 189 L HN 0.190 nan 8.230 nan 0.000 0.435 190 K N 0.696 121.143 120.400 0.077 0.000 1.991 190 K HA -0.259 4.061 4.320 0.001 0.000 0.212 190 K C 2.325 178.956 176.600 0.051 0.000 1.049 190 K CA 1.707 58.028 56.287 0.056 0.000 0.932 190 K CB -0.048 32.480 32.500 0.046 0.000 0.717 190 K HN 0.053 nan 8.250 nan 0.000 0.441 191 K N 0.421 120.851 120.400 0.050 0.000 1.985 191 K HA -0.152 4.169 4.320 0.001 0.000 0.210 191 K C 1.508 178.141 176.600 0.055 0.000 1.047 191 K CA 1.556 57.869 56.287 0.042 0.000 0.932 191 K CB 0.004 32.520 32.500 0.027 0.000 0.716 191 K HN 0.103 nan 8.250 nan 0.000 0.439 192 E N 1.442 121.692 120.200 0.084 0.000 2.485 192 E HA -0.095 4.255 4.350 0.001 0.000 0.194 192 E C -0.167 176.488 176.600 0.091 0.000 1.098 192 E CA -0.026 56.438 56.400 0.106 0.000 0.878 192 E CB -0.866 28.949 29.700 0.191 0.000 0.939 192 E HN 0.362 nan 8.360 nan 0.000 0.503 193 N N 1.610 120.352 118.700 0.070 0.000 2.629 193 N HA -0.206 4.534 4.740 0.001 0.000 0.278 193 N C -0.720 174.813 175.510 0.038 0.000 1.102 193 N CA 0.200 53.279 53.050 0.048 0.000 0.759 193 N CB -0.737 37.772 38.487 0.036 0.000 0.911 193 N HN 0.028 nan 8.380 nan 0.000 0.553 194 I N 2.443 123.032 120.570 0.031 0.000 2.428 194 I HA 0.078 4.249 4.170 0.001 0.000 0.289 194 I C 1.548 177.643 176.117 -0.037 0.000 1.019 194 I CA -0.134 61.159 61.300 -0.013 0.000 1.351 194 I CB 1.369 39.340 38.000 -0.048 0.000 1.412 194 I HN 0.400 nan 8.210 nan 0.000 0.513 195 D N 4.187 124.576 120.400 -0.018 0.000 2.417 195 D HA 0.026 4.666 4.640 0.001 0.000 0.207 195 D C -0.067 176.240 176.300 0.012 0.000 1.075 195 D CA 0.187 54.185 54.000 -0.003 0.000 0.851 195 D CB 0.306 41.125 40.800 0.033 0.000 0.976 195 D HN 0.264 nan 8.370 nan 0.000 0.505 196 F N 0.951 120.797 119.950 -0.173 0.000 2.573 196 F HA 0.497 5.024 4.527 0.001 0.000 0.316 196 F C -1.673 173.965 175.800 -0.270 0.000 1.148 196 F CA -0.937 56.948 58.000 -0.192 0.000 0.940 196 F CB 2.007 40.950 39.000 -0.094 0.000 1.214 196 F HN -0.304 nan 8.300 nan 0.000 0.448 197 V N 6.415 125.732 119.914 -0.995 0.000 2.604 197 V HA 0.317 4.437 4.120 0.001 0.000 0.305 197 V C -1.388 174.384 176.094 -0.537 0.000 1.043 197 V CA -0.899 61.005 62.300 -0.660 0.000 0.888 197 V CB 1.843 33.250 31.823 -0.694 0.000 0.995 197 V HN 0.659 nan 8.190 nan 0.000 0.429 198 Y N 5.156 125.346 120.300 -0.183 0.000 2.331 198 Y HA 0.572 5.123 4.550 0.001 0.000 0.338 198 Y C -1.128 174.775 175.900 0.006 0.000 0.976 198 Y CA -0.744 57.344 58.100 -0.019 0.000 1.137 198 Y CB 1.191 39.720 38.460 0.114 0.000 1.172 198 Y HN 0.663 nan 8.280 nan 0.000 0.478 199 Y N 5.537 125.481 120.300 -0.593 0.000 2.345 199 Y HA 0.582 5.133 4.550 0.001 0.000 0.331 199 Y C -0.120 175.433 175.900 -0.579 0.000 0.959 199 Y CA -0.993 56.855 58.100 -0.420 0.000 1.204 199 Y CB 1.209 39.514 38.460 -0.258 0.000 1.135 199 Y HN 0.834 nan 8.280 nan 0.000 0.477 200 G N 3.470 111.679 108.800 -0.986 0.000 2.475 200 G HA2 0.536 4.497 3.960 0.001 0.000 0.322 200 G HA3 0.536 4.497 3.960 0.001 0.000 0.322 200 G C -0.075 174.263 174.900 -0.936 0.000 1.044 200 G CA 0.216 44.927 45.100 -0.649 0.000 1.047 200 G HN 1.121 nan 8.290 nan 0.000 0.436 201 G N 1.140 109.516 108.800 -0.706 0.000 2.498 201 G HA2 0.415 4.376 3.960 0.001 0.000 0.181 201 G HA3 0.415 4.376 3.960 0.001 0.000 0.181 201 G C -1.717 172.988 174.900 -0.326 0.000 1.169 201 G CA -0.665 44.186 45.100 -0.416 0.000 0.992 201 G HN 0.372 nan 8.290 nan 0.000 0.490 202 Y N 0.038 120.435 120.300 0.161 0.000 2.621 202 Y HA 0.478 5.029 4.550 0.001 0.000 0.334 202 Y C 1.933 177.768 175.900 -0.109 0.000 1.074 202 Y CA -0.215 57.846 58.100 -0.065 0.000 1.149 202 Y CB 1.199 39.523 38.460 -0.227 0.000 1.302 202 Y HN 0.699 nan 8.280 nan 0.000 0.501 203 H N -1.572 117.583 119.070 0.142 0.000 2.457 203 H HA 0.000 4.557 4.556 0.001 0.000 0.294 203 H C -1.560 173.745 175.328 -0.038 0.000 1.064 203 H CA 1.076 57.115 56.048 -0.015 0.000 1.330 203 H CB -1.394 28.335 29.762 -0.054 0.000 1.395 203 H HN 0.431 nan 8.280 nan 0.000 0.541 204 P HA -0.119 nan 4.420 nan 0.000 0.211 204 P C 1.483 178.770 177.300 -0.023 0.000 1.179 204 P CA 1.598 64.692 63.100 -0.011 0.000 0.910 204 P CB 0.081 31.756 31.700 -0.042 0.000 0.785 205 E N -1.103 119.071 120.200 -0.043 0.000 2.058 205 E HA -0.198 4.153 4.350 0.001 0.000 0.194 205 E C 1.995 178.288 176.600 -0.510 0.000 0.997 205 E CA 1.285 57.592 56.400 -0.156 0.000 0.801 205 E CB -0.946 28.687 29.700 -0.112 0.000 0.746 205 E HN 0.110 nan 8.360 nan 0.000 0.450 206 M N 0.102 119.406 119.600 -0.495 0.000 2.108 206 M HA -0.051 4.429 4.480 0.001 0.000 0.261 206 M C 2.028 178.050 176.300 -0.463 0.000 1.066 206 M CA 2.147 57.080 55.300 -0.612 0.000 1.107 206 M CB -0.634 31.735 32.600 -0.386 0.000 1.356 206 M HN 0.147 nan 8.290 nan 0.000 0.406 207 G N -0.851 107.790 108.800 -0.265 0.000 2.443 207 G HA2 -0.171 3.789 3.960 0.001 0.000 0.219 207 G HA3 -0.171 3.789 3.960 0.001 0.000 0.219 207 G C 1.463 176.261 174.900 -0.169 0.000 1.131 207 G CA 0.439 45.429 45.100 -0.183 0.000 0.775 207 G HN 0.444 nan 8.290 nan 0.000 0.547 208 Q N 0.344 120.048 119.800 -0.161 0.000 1.994 208 Q HA 0.071 4.411 4.340 0.001 0.000 0.198 208 Q C 2.787 178.700 176.000 -0.145 0.000 0.976 208 Q CA 0.717 56.508 55.803 -0.020 0.000 0.828 208 Q CB -0.431 28.523 28.738 0.360 0.000 0.894 208 Q HN 0.537 nan 8.270 nan 0.000 0.432 209 I N 0.714 120.990 120.570 -0.489 0.000 2.264 209 I HA -0.301 3.870 4.170 0.001 0.000 0.248 209 I C 2.298 178.134 176.117 -0.467 0.000 1.111 209 I CA 0.957 61.921 61.300 -0.561 0.000 1.382 209 I CB -0.321 37.173 38.000 -0.843 0.000 1.060 209 I HN 0.144 nan 8.210 nan 0.000 0.418 210 L N -0.033 120.855 121.223 -0.559 0.000 2.023 210 L HA -0.160 4.181 4.340 0.001 0.000 0.205 210 L C 2.866 179.582 176.870 -0.257 0.000 1.073 210 L CA 1.220 55.727 54.840 -0.555 0.000 0.745 210 L CB -0.593 41.149 42.059 -0.528 0.000 0.900 210 L HN 0.138 nan 8.230 nan 0.000 0.435 211 R N -0.116 120.278 120.500 -0.176 0.000 2.115 211 R HA -0.268 4.072 4.340 0.001 0.000 0.239 211 R C 2.289 178.561 176.300 -0.046 0.000 1.133 211 R CA 2.054 58.106 56.100 -0.080 0.000 0.935 211 R CB -0.565 29.707 30.300 -0.047 0.000 0.853 211 R HN 0.419 nan 8.270 nan 0.000 0.433 212 Q N -0.403 119.376 119.800 -0.034 0.000 2.124 212 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 212 Q C 1.981 177.991 176.000 0.017 0.000 0.977 212 Q CA 1.797 57.608 55.803 0.013 0.000 0.850 212 Q CB -0.040 28.740 28.738 0.070 0.000 0.901 212 Q HN 0.417 nan 8.270 nan 0.000 0.429 213 A N 0.110 122.927 122.820 -0.004 0.000 2.014 213 A HA -0.097 4.223 4.320 0.001 0.000 0.218 213 A C 1.824 179.450 177.584 0.070 0.000 1.163 213 A CA 0.803 52.882 52.037 0.069 0.000 0.652 213 A CB -0.090 18.996 19.000 0.143 0.000 0.808 213 A HN 0.140 nan 8.150 nan 0.000 0.449 214 R N -0.590 119.925 120.500 0.026 0.000 2.090 214 R HA 0.144 4.484 4.340 0.001 0.000 0.219 214 R C 2.371 178.687 176.300 0.028 0.000 1.100 214 R CA 1.160 57.279 56.100 0.032 0.000 0.991 214 R CB -1.041 29.266 30.300 0.013 0.000 0.893 214 R HN 0.455 nan 8.270 nan 0.000 0.443 215 A N 1.474 124.305 122.820 0.018 0.000 2.024 215 A HA -0.061 4.259 4.320 0.001 0.000 0.220 215 A C 2.076 179.676 177.584 0.027 0.000 1.164 215 A CA 1.741 53.790 52.037 0.019 0.000 0.643 215 A CB -0.346 18.663 19.000 0.015 0.000 0.806 215 A HN 0.315 nan 8.150 nan 0.000 0.451 216 A N -1.738 121.103 122.820 0.035 0.000 2.251 216 A HA 0.423 4.744 4.320 0.001 0.000 0.209 216 A C 1.706 179.314 177.584 0.039 0.000 1.187 216 A CA 1.079 53.139 52.037 0.038 0.000 0.823 216 A CB -1.008 18.020 19.000 0.048 0.000 0.846 216 A HN 1.873 nan 8.150 nan 0.000 0.486 217 G N -1.408 107.415 108.800 0.039 0.000 2.143 217 G HA2 -0.189 3.771 3.960 0.001 0.000 0.248 217 G HA3 -0.189 3.771 3.960 0.001 0.000 0.248 217 G C -0.081 174.847 174.900 0.046 0.000 0.991 217 G CA 0.241 45.364 45.100 0.039 0.000 0.689 217 G HN 0.405 nan 8.290 nan 0.000 0.522 218 L N 0.059 121.318 121.223 0.060 0.000 2.367 218 L HA 0.452 4.793 4.340 0.001 0.000 0.275 218 L C 1.432 178.348 176.870 0.077 0.000 1.129 218 L CA 0.597 55.479 54.840 0.069 0.000 0.839 218 L CB 1.122 43.235 42.059 0.090 0.000 1.133 218 L HN 0.200 nan 8.230 nan 0.000 0.453 219 K N 1.263 121.697 120.400 0.055 0.000 2.358 219 K HA 0.136 4.456 4.320 0.001 0.000 0.197 219 K C 0.070 176.695 176.600 0.041 0.000 1.025 219 K CA -0.062 56.258 56.287 0.055 0.000 1.104 219 K CB 0.227 32.752 32.500 0.043 0.000 0.855 219 K HN 0.699 nan 8.250 nan 0.000 0.531 220 T N 2.219 116.772 114.554 -0.002 0.000 2.867 220 T HA -0.131 4.219 4.350 0.001 0.000 0.290 220 T C 0.140 174.746 174.700 -0.157 0.000 1.025 220 T CA 0.519 62.529 62.100 -0.149 0.000 1.146 220 T CB 0.468 69.115 68.868 -0.369 0.000 1.024 220 T HN 0.123 nan 8.240 nan 0.000 0.519 221 Q N 2.480 122.167 119.800 -0.189 0.000 2.279 221 Q HA 0.450 4.790 4.340 0.001 0.000 0.256 221 Q C -1.391 174.297 176.000 -0.519 0.000 0.937 221 Q CA -0.057 55.670 55.803 -0.126 0.000 0.933 221 Q CB 0.204 28.984 28.738 0.069 0.000 1.189 221 Q HN 0.548 nan 8.270 nan 0.000 0.417 222 F N 3.122 122.860 119.950 -0.354 0.000 2.470 222 F HA 0.587 5.114 4.527 0.001 0.000 0.329 222 F C 0.195 175.762 175.800 -0.389 0.000 1.072 222 F CA -0.877 56.851 58.000 -0.453 0.000 0.989 222 F CB 1.693 40.516 39.000 -0.296 0.000 1.193 222 F HN 0.481 nan 8.300 nan 0.000 0.481 223 M N 1.659 121.132 119.600 -0.211 0.000 2.378 223 M HA 0.734 5.214 4.480 0.001 0.000 0.289 223 M C -1.189 174.952 176.300 -0.264 0.000 1.136 223 M CA -0.177 55.084 55.300 -0.066 0.000 0.917 223 M CB 2.227 34.974 32.600 0.245 0.000 1.669 223 M HN 0.732 nan 8.290 nan 0.000 0.461 224 G N 3.214 111.873 108.800 -0.236 0.000 2.725 224 G HA2 0.844 4.805 3.960 0.001 0.000 0.288 224 G HA3 0.844 4.805 3.960 0.001 0.000 0.288 224 G C -3.462 171.319 174.900 -0.199 0.000 1.399 224 G CA -1.050 43.819 45.100 -0.385 0.000 0.859 224 G HN 0.455 nan 8.290 nan 0.000 0.479 225 P HA 0.239 nan 4.420 nan 0.000 0.284 225 P C 0.439 177.728 177.300 -0.018 0.000 1.287 225 P CA -0.353 62.712 63.100 -0.058 0.000 0.824 225 P CB 2.135 33.791 31.700 -0.074 0.000 1.180 226 E N -0.066 120.144 120.200 0.016 0.000 2.219 226 E HA -0.180 4.171 4.350 0.001 0.000 0.198 226 E C 1.891 178.535 176.600 0.073 0.000 0.998 226 E CA 1.611 58.041 56.400 0.050 0.000 0.818 226 E CB -1.526 28.234 29.700 0.099 0.000 0.741 226 E HN 0.600 nan 8.360 nan 0.000 0.477 227 G N 0.927 109.798 108.800 0.119 0.000 2.564 227 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 227 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 227 G C 1.468 176.455 174.900 0.144 0.000 1.120 227 G CA 0.683 45.816 45.100 0.054 0.000 0.752 227 G HN 0.270 nan 8.290 nan 0.000 0.558 228 V N -0.009 119.931 119.914 0.043 0.000 3.431 228 V HA 0.363 4.484 4.120 0.001 0.000 0.253 228 V C 1.968 177.934 176.094 -0.214 0.000 1.184 228 V CA 0.751 63.033 62.300 -0.029 0.000 1.104 228 V CB 0.354 32.106 31.823 -0.119 0.000 0.799 228 V HN 0.367 nan 8.190 nan 0.000 0.462 229 A N 1.768 124.440 122.820 -0.247 0.000 3.037 229 A HA 0.359 4.680 4.320 0.001 0.000 0.272 229 A C 0.143 177.655 177.584 -0.120 0.000 1.723 229 A CA 0.203 51.975 52.037 -0.441 0.000 1.413 229 A CB -0.970 17.948 19.000 -0.137 0.000 1.112 229 A HN 0.596 nan 8.150 nan 0.000 0.606 230 N N 0.026 118.626 118.700 -0.167 0.000 2.240 230 N HA 0.317 5.058 4.740 0.001 0.000 0.302 230 N C 0.812 176.302 175.510 -0.033 0.000 1.106 230 N CA -0.607 52.367 53.050 -0.128 0.000 0.778 230 N CB 1.877 40.105 38.487 -0.432 0.000 1.431 230 N HN -0.007 nan 8.380 nan 0.000 0.479 231 V N 2.389 122.319 119.914 0.026 0.000 2.370 231 V HA -0.228 3.892 4.120 0.001 0.000 0.252 231 V C 1.789 177.888 176.094 0.008 0.000 1.068 231 V CA 2.425 64.764 62.300 0.065 0.000 1.061 231 V CB -0.662 31.178 31.823 0.028 0.000 0.656 231 V HN 0.847 nan 8.190 nan 0.000 0.455 232 S N -0.627 115.007 115.700 -0.110 0.000 2.383 232 S HA -0.190 4.280 4.470 0.001 0.000 0.229 232 S C 1.702 176.268 174.600 -0.057 0.000 1.030 232 S CA 1.889 60.020 58.200 -0.115 0.000 1.002 232 S CB -0.428 62.619 63.200 -0.255 0.000 0.829 232 S HN 0.608 nan 8.310 nan 0.000 0.467 233 L N 1.066 122.230 121.223 -0.098 0.000 2.017 233 L HA 0.006 4.346 4.340 0.001 0.000 0.208 233 L C 2.180 179.076 176.870 0.043 0.000 1.073 233 L CA 1.939 56.757 54.840 -0.036 0.000 0.745 233 L CB -0.891 41.080 42.059 -0.146 0.000 0.894 233 L HN 0.115 nan 8.230 nan 0.000 0.432 234 S N -0.243 115.548 115.700 0.153 0.000 2.461 234 S HA -0.049 4.422 4.470 0.001 0.000 0.228 234 S C 1.640 176.298 174.600 0.096 0.000 1.005 234 S CA 0.625 58.942 58.200 0.195 0.000 0.942 234 S CB -0.480 62.932 63.200 0.355 0.000 0.776 234 S HN 0.543 nan 8.310 nan 0.000 0.514 235 N N 1.441 120.177 118.700 0.061 0.000 2.289 235 N HA 0.043 4.783 4.740 0.001 0.000 0.184 235 N C 1.332 176.859 175.510 0.029 0.000 1.016 235 N CA 0.996 54.067 53.050 0.036 0.000 0.872 235 N CB -0.125 38.374 38.487 0.021 0.000 0.973 235 N HN 0.435 nan 8.380 nan 0.000 0.433 236 I N -0.484 120.102 120.570 0.028 0.000 3.172 236 I HA 0.094 4.265 4.170 0.001 0.000 0.278 236 I C 2.026 178.148 176.117 0.009 0.000 1.174 236 I CA 0.216 61.527 61.300 0.018 0.000 1.445 236 I CB 0.087 38.097 38.000 0.018 0.000 1.175 236 I HN -0.034 nan 8.210 nan 0.000 0.447 237 A N 0.557 123.383 122.820 0.010 0.000 1.878 237 A HA 0.386 4.706 4.320 0.001 0.000 0.213 237 A C 1.812 179.406 177.584 0.016 0.000 1.192 237 A CA 1.274 53.305 52.037 -0.009 0.000 0.619 237 A CB -0.952 18.028 19.000 -0.034 0.000 0.837 237 A HN 0.448 nan 8.150 nan 0.000 0.446 238 G N -0.687 108.143 108.800 0.050 0.000 2.536 238 G HA2 -0.362 3.598 3.960 0.001 0.000 0.280 238 G HA3 -0.362 3.598 3.960 0.001 0.000 0.280 238 G C 0.841 175.784 174.900 0.071 0.000 1.152 238 G CA 0.512 45.646 45.100 0.056 0.000 0.970 238 G HN 0.310 nan 8.290 nan 0.000 0.549 239 E N 0.547 120.777 120.200 0.050 0.000 2.130 239 E HA -0.117 4.233 4.350 0.001 0.000 0.196 239 E C 2.942 179.570 176.600 0.046 0.000 0.998 239 E CA 1.656 58.086 56.400 0.050 0.000 0.806 239 E CB -0.596 29.123 29.700 0.032 0.000 0.738 239 E HN 0.416 nan 8.360 nan 0.000 0.459 240 S N -0.096 115.615 115.700 0.018 0.000 2.442 240 S HA -0.097 4.374 4.470 0.001 0.000 0.236 240 S C 1.652 176.232 174.600 -0.033 0.000 1.007 240 S CA 0.871 59.059 58.200 -0.020 0.000 0.965 240 S CB 0.021 63.184 63.200 -0.062 0.000 0.773 240 S HN 0.369 nan 8.310 nan 0.000 0.504 241 A N 0.601 123.436 122.820 0.025 0.000 2.308 241 A HA 0.287 4.607 4.320 0.001 0.000 0.217 241 A C 0.602 178.292 177.584 0.177 0.000 1.216 241 A CA -0.222 51.851 52.037 0.060 0.000 0.864 241 A CB 0.043 19.115 19.000 0.120 0.000 0.902 241 A HN 0.303 nan 8.150 nan 0.000 0.499 242 E N 0.083 120.369 120.200 0.144 0.000 2.217 242 E HA 0.418 4.769 4.350 0.001 0.000 0.279 242 E C 1.065 177.741 176.600 0.127 0.000 1.068 242 E CA 0.871 57.365 56.400 0.156 0.000 0.882 242 E CB -0.064 29.717 29.700 0.135 0.000 1.039 242 E HN 0.714 nan 8.360 nan 0.000 0.418 243 G N 3.582 112.455 108.800 0.121 0.000 2.176 243 G HA2 -0.276 3.684 3.960 0.001 0.000 0.232 243 G HA3 -0.276 3.684 3.960 0.001 0.000 0.232 243 G C -0.048 174.920 174.900 0.114 0.000 0.986 243 G CA 0.005 45.169 45.100 0.105 0.000 0.643 243 G HN 0.630 nan 8.290 nan 0.000 0.522 244 L N 1.611 122.907 121.223 0.122 0.000 2.416 244 L HA 0.695 5.036 4.340 0.001 0.000 0.272 244 L C 0.231 177.166 176.870 0.109 0.000 1.161 244 L CA -0.668 54.221 54.840 0.081 0.000 0.845 244 L CB 0.467 42.512 42.059 -0.023 0.000 1.119 244 L HN 0.016 nan 8.230 nan 0.000 0.464 245 L N 6.103 127.379 121.223 0.089 0.000 2.326 245 L HA 0.537 4.877 4.340 0.001 0.000 0.278 245 L C -0.152 176.751 176.870 0.054 0.000 1.092 245 L CA -0.018 54.876 54.840 0.089 0.000 0.810 245 L CB 1.380 43.521 42.059 0.136 0.000 1.153 245 L HN 0.495 nan 8.230 nan 0.000 0.439 246 V N 1.977 121.942 119.914 0.085 0.000 2.876 246 V HA 0.461 4.581 4.120 0.001 0.000 0.312 246 V C -0.113 176.060 176.094 0.133 0.000 1.085 246 V CA -0.662 61.683 62.300 0.075 0.000 0.945 246 V CB 2.515 34.392 31.823 0.090 0.000 1.017 246 V HN 0.761 nan 8.190 nan 0.000 0.428 247 T N 5.425 120.032 114.554 0.088 0.000 2.749 247 T HA 0.653 5.004 4.350 0.001 0.000 0.287 247 T C -0.599 174.190 174.700 0.149 0.000 0.970 247 T CA -0.371 61.791 62.100 0.104 0.000 0.980 247 T CB 0.141 69.011 68.868 0.004 0.000 0.924 247 T HN 0.858 nan 8.240 nan 0.000 0.456 248 K N 3.739 124.349 120.400 0.351 0.000 2.642 248 K HA 0.568 4.889 4.320 0.001 0.000 0.290 248 K C -3.322 173.622 176.600 0.574 0.000 1.006 248 K CA -1.893 54.635 56.287 0.403 0.000 0.869 248 K CB 0.892 33.484 32.500 0.152 0.000 1.499 248 K HN 0.134 nan 8.250 nan 0.000 0.403 249 P HA -0.058 nan 4.420 nan 0.000 0.266 249 P C -1.008 176.383 177.300 0.152 0.000 1.193 249 P CA 0.174 63.428 63.100 0.257 0.000 0.770 249 P CB 0.309 32.140 31.700 0.218 0.000 0.836 250 K N 2.143 122.472 120.400 -0.119 0.000 2.237 250 K HA 0.132 4.452 4.320 0.001 0.000 0.270 250 K C 0.305 176.566 176.600 -0.566 0.000 1.015 250 K CA -0.162 55.938 56.287 -0.312 0.000 0.949 250 K CB 0.090 32.185 32.500 -0.676 0.000 0.976 250 K HN 0.387 nan 8.250 nan 0.000 0.472 251 N N 2.592 121.144 118.700 -0.247 0.000 2.549 251 N HA 0.004 4.744 4.740 0.001 0.000 0.267 251 N C -0.064 175.180 175.510 -0.442 0.000 1.182 251 N CA -0.225 52.683 53.050 -0.237 0.000 1.019 251 N CB 0.171 38.637 38.487 -0.036 0.000 1.380 251 N HN 0.474 nan 8.380 nan 0.000 0.505 252 Y N 0.622 120.666 120.300 -0.427 0.000 2.421 252 Y HA -0.177 4.373 4.550 0.001 0.000 0.292 252 Y C 1.866 177.099 175.900 -1.111 0.000 1.136 252 Y CA 0.507 58.152 58.100 -0.758 0.000 1.255 252 Y CB -0.246 37.733 38.460 -0.801 0.000 0.991 252 Y HN 0.471 nan 8.280 nan 0.000 0.552 253 D N 0.031 119.872 120.400 -0.932 0.000 2.157 253 D HA -0.241 4.399 4.640 0.001 0.000 0.191 253 D C 1.557 177.715 176.300 -0.236 0.000 1.004 253 D CA 1.843 55.588 54.000 -0.426 0.000 0.854 253 D CB -0.023 40.722 40.800 -0.092 0.000 0.936 253 D HN 0.410 nan 8.370 nan 0.000 0.446 254 Q N -0.751 118.919 119.800 -0.217 0.000 2.319 254 Q HA 0.137 4.477 4.340 0.001 0.000 0.202 254 Q C -0.513 175.412 176.000 -0.125 0.000 0.896 254 Q CA -0.233 55.495 55.803 -0.125 0.000 0.942 254 Q CB 1.296 29.986 28.738 -0.080 0.000 1.083 254 Q HN 0.159 nan 8.270 nan 0.000 0.510 255 V N 1.959 121.772 119.914 -0.168 0.000 2.555 255 V HA 0.043 4.163 4.120 0.001 0.000 0.286 255 V C -1.335 174.706 176.094 -0.088 0.000 1.044 255 V CA -1.311 60.922 62.300 -0.111 0.000 1.026 255 V CB 0.429 32.197 31.823 -0.093 0.000 0.981 255 V HN 0.087 nan 8.190 nan 0.000 0.480 256 P HA -0.271 nan 4.420 nan 0.000 0.218 256 P C 1.334 178.612 177.300 -0.036 0.000 1.152 256 P CA 2.271 65.348 63.100 -0.039 0.000 0.857 256 P CB 0.201 31.884 31.700 -0.028 0.000 0.787 257 A N -0.698 122.097 122.820 -0.041 0.000 2.119 257 A HA -0.091 4.230 4.320 0.001 0.000 0.216 257 A C 1.868 179.427 177.584 -0.042 0.000 1.152 257 A CA 1.042 53.059 52.037 -0.032 0.000 0.708 257 A CB -0.927 18.058 19.000 -0.025 0.000 0.805 257 A HN 0.139 nan 8.150 nan 0.000 0.460 258 N N -0.071 118.580 118.700 -0.083 0.000 2.398 258 N HA -0.016 4.724 4.740 0.001 0.000 0.188 258 N C 1.350 176.856 175.510 -0.008 0.000 1.122 258 N CA 0.212 53.205 53.050 -0.095 0.000 0.866 258 N CB -0.064 38.229 38.487 -0.324 0.000 0.970 258 N HN 0.383 nan 8.380 nan 0.000 0.462 259 K N 1.358 121.751 120.400 -0.012 0.000 2.015 259 K HA -0.139 4.181 4.320 0.001 0.000 0.216 259 K C -0.869 175.759 176.600 0.047 0.000 1.052 259 K CA 1.638 57.936 56.287 0.019 0.000 0.937 259 K CB -1.178 31.326 32.500 0.006 0.000 0.719 259 K HN 0.108 nan 8.250 nan 0.000 0.446 260 P HA -0.130 nan 4.420 nan 0.000 0.218 260 P C 1.295 178.643 177.300 0.080 0.000 1.146 260 P CA 1.285 64.419 63.100 0.056 0.000 0.813 260 P CB -0.055 31.676 31.700 0.052 0.000 0.778 261 I N -2.118 118.510 120.570 0.096 0.000 2.480 261 I HA -0.125 4.045 4.170 0.001 0.000 0.251 261 I C 2.168 178.388 176.117 0.172 0.000 1.124 261 I CA 0.799 62.176 61.300 0.129 0.000 1.444 261 I CB -0.656 37.389 38.000 0.075 0.000 1.098 261 I HN -0.196 nan 8.210 nan 0.000 0.428 262 V N 0.928 120.970 119.914 0.214 0.000 2.244 262 V HA -0.273 3.848 4.120 0.001 0.000 0.244 262 V C 2.115 178.281 176.094 0.119 0.000 1.042 262 V CA 1.975 64.397 62.300 0.203 0.000 1.006 262 V CB -0.700 31.227 31.823 0.172 0.000 0.641 262 V HN 0.346 nan 8.190 nan 0.000 0.446 263 D N 0.934 121.388 120.400 0.091 0.000 2.205 263 D HA -0.243 4.397 4.640 0.001 0.000 0.190 263 D C 2.200 178.540 176.300 0.066 0.000 1.002 263 D CA 2.183 56.222 54.000 0.066 0.000 0.848 263 D CB -0.736 40.096 40.800 0.052 0.000 0.975 263 D HN 0.413 nan 8.370 nan 0.000 0.449 264 A N 0.395 123.256 122.820 0.069 0.000 2.032 264 A HA -0.193 4.128 4.320 0.001 0.000 0.221 264 A C 2.430 180.053 177.584 0.064 0.000 1.165 264 A CA 1.169 53.246 52.037 0.066 0.000 0.645 264 A CB -0.736 18.311 19.000 0.077 0.000 0.807 264 A HN 0.299 nan 8.150 nan 0.000 0.453 265 I N -1.168 119.444 120.570 0.071 0.000 2.333 265 I HA -0.172 3.998 4.170 0.001 0.000 0.246 265 I C 2.252 178.398 176.117 0.048 0.000 1.106 265 I CA 1.161 62.494 61.300 0.055 0.000 1.411 265 I CB -0.310 37.716 38.000 0.043 0.000 1.082 265 I HN 0.271 nan 8.210 nan 0.000 0.420 266 K N 0.942 121.375 120.400 0.055 0.000 2.362 266 K HA -0.050 4.270 4.320 0.001 0.000 0.200 266 K C 1.991 178.614 176.600 0.037 0.000 1.046 266 K CA 0.991 57.306 56.287 0.047 0.000 0.952 266 K CB 0.015 32.547 32.500 0.053 0.000 0.753 266 K HN 0.281 nan 8.250 nan 0.000 0.466 267 A N 1.172 124.014 122.820 0.037 0.000 2.016 267 A HA -0.075 4.246 4.320 0.001 0.000 0.217 267 A C 1.373 178.973 177.584 0.027 0.000 1.162 267 A CA 1.024 53.080 52.037 0.031 0.000 0.662 267 A CB 0.068 19.088 19.000 0.033 0.000 0.812 267 A HN 0.126 nan 8.150 nan 0.000 0.450 268 K N 0.295 120.712 120.400 0.029 0.000 2.437 268 K HA 0.121 4.441 4.320 0.001 0.000 0.205 268 K C -0.528 176.084 176.600 0.021 0.000 1.026 268 K CA -0.268 56.034 56.287 0.024 0.000 1.153 268 K CB 0.425 32.941 32.500 0.027 0.000 0.863 268 K HN 0.201 nan 8.250 nan 0.000 0.502 269 K N 0.988 121.401 120.400 0.022 0.000 3.257 269 K HA -0.245 4.075 4.320 0.001 0.000 0.270 269 K C -0.771 175.842 176.600 0.021 0.000 0.984 269 K CA 1.011 57.310 56.287 0.020 0.000 0.739 269 K CB -2.045 30.463 32.500 0.015 0.000 1.351 269 K HN 0.471 nan 8.250 nan 0.000 0.463 270 Q N 0.035 119.851 119.800 0.026 0.000 2.416 270 Q HA 0.393 4.734 4.340 0.001 0.000 0.279 270 Q C -0.680 175.338 176.000 0.029 0.000 1.101 270 Q CA -1.027 54.791 55.803 0.025 0.000 0.830 270 Q CB 1.679 30.432 28.738 0.025 0.000 1.402 270 Q HN 0.114 nan 8.270 nan 0.000 0.445 271 D N 1.768 122.184 120.400 0.028 0.000 2.412 271 D HA 0.180 4.821 4.640 0.001 0.000 0.224 271 D C -1.852 174.472 176.300 0.039 0.000 1.093 271 D CA -2.013 52.010 54.000 0.037 0.000 0.850 271 D CB 1.184 42.002 40.800 0.030 0.000 1.046 271 D HN 0.253 nan 8.370 nan 0.000 0.507 272 P HA 0.015 nan 4.420 nan 0.000 0.257 272 P C 0.699 178.162 177.300 0.272 0.000 1.325 272 P CA 0.114 63.281 63.100 0.112 0.000 0.850 272 P CB 0.345 32.161 31.700 0.193 0.000 1.324 273 S N -1.255 114.569 115.700 0.206 0.000 2.456 273 S HA 0.139 4.609 4.470 0.001 0.000 0.224 273 S C 1.422 176.152 174.600 0.216 0.000 1.035 273 S CA 0.244 58.586 58.200 0.236 0.000 0.940 273 S CB -1.257 62.018 63.200 0.124 0.000 0.799 273 S HN 0.182 nan 8.310 nan 0.000 0.508 274 G N 0.671 109.538 108.800 0.112 0.000 2.562 274 G HA2 0.416 4.377 3.960 0.001 0.000 0.233 274 G HA3 0.416 4.377 3.960 0.001 0.000 0.233 274 G C 1.007 175.938 174.900 0.052 0.000 1.266 274 G CA -0.061 45.066 45.100 0.044 0.000 0.852 274 G HN 0.610 nan 8.290 nan 0.000 0.581 275 A N 1.225 123.981 122.820 -0.108 0.000 1.929 275 A HA 0.145 4.465 4.320 0.001 0.000 0.216 275 A C 1.782 179.254 177.584 -0.187 0.000 1.176 275 A CA 1.040 52.994 52.037 -0.139 0.000 0.628 275 A CB -0.235 18.561 19.000 -0.340 0.000 0.816 275 A HN 0.558 nan 8.150 nan 0.000 0.444 276 F N -0.399 119.643 119.950 0.153 0.000 2.802 276 F HA 0.064 4.592 4.527 0.001 0.000 0.300 276 F C 1.986 177.776 175.800 -0.017 0.000 1.168 276 F CA -0.173 57.878 58.000 0.086 0.000 1.433 276 F CB -0.827 38.225 39.000 0.087 0.000 1.115 276 F HN 0.002 nan 8.300 nan 0.000 0.582 277 V N -1.317 118.549 119.914 -0.079 0.000 2.453 277 V HA -0.248 3.873 4.120 0.001 0.000 0.247 277 V C 1.901 177.692 176.094 -0.505 0.000 1.048 277 V CA 1.577 63.650 62.300 -0.379 0.000 1.049 277 V CB -0.688 30.722 31.823 -0.689 0.000 0.672 277 V HN 0.401 nan 8.190 nan 0.000 0.457 278 W N 0.412 121.818 121.300 0.177 0.000 2.481 278 W HA -0.076 4.584 4.660 0.000 0.000 0.293 278 W C 2.805 179.408 176.519 0.142 0.000 1.201 278 W CA 1.261 58.695 57.345 0.148 0.000 1.328 278 W CB -0.967 28.613 29.460 0.199 0.000 1.112 278 W HN 0.289 nan 8.180 nan 0.000 0.546 279 T N -3.253 111.504 114.554 0.339 0.000 2.904 279 T HA -0.108 4.243 4.350 0.001 0.000 0.267 279 T C 1.515 176.331 174.700 0.194 0.000 1.059 279 T CA 1.793 64.053 62.100 0.267 0.000 1.137 279 T CB -0.801 68.262 68.868 0.325 0.000 0.879 279 T HN -0.046 nan 8.240 nan 0.000 0.467 280 T N 0.457 115.106 114.554 0.157 0.000 2.809 280 T HA 0.064 4.414 4.350 0.001 0.000 0.260 280 T C 1.449 176.190 174.700 0.068 0.000 1.039 280 T CA 0.889 63.028 62.100 0.065 0.000 1.141 280 T CB -0.587 68.270 68.868 -0.018 0.000 0.869 280 T HN 0.406 nan 8.240 nan 0.000 0.437 281 Y N 2.359 122.646 120.300 -0.022 0.000 2.081 281 Y HA -0.155 4.395 4.550 0.001 0.000 0.280 281 Y C 2.597 178.528 175.900 0.052 0.000 1.163 281 Y CA 1.147 59.245 58.100 -0.003 0.000 1.135 281 Y CB -0.795 37.653 38.460 -0.020 0.000 0.970 281 Y HN 0.191 nan 8.280 nan 0.000 0.498 282 A N -0.092 122.932 122.820 0.341 0.000 1.972 282 A HA -0.098 4.223 4.320 0.001 0.000 0.219 282 A C 2.396 180.089 177.584 0.182 0.000 1.169 282 A CA 1.783 53.972 52.037 0.255 0.000 0.635 282 A CB -1.378 17.735 19.000 0.188 0.000 0.810 282 A HN 0.572 nan 8.150 nan 0.000 0.446 283 A N -0.697 122.205 122.820 0.136 0.000 1.930 283 A HA 0.046 4.367 4.320 0.001 0.000 0.217 283 A C 2.078 179.673 177.584 0.017 0.000 1.175 283 A CA 1.451 53.540 52.037 0.087 0.000 0.627 283 A CB -0.463 18.569 19.000 0.053 0.000 0.815 283 A HN 0.423 nan 8.150 nan 0.000 0.443 284 L N -0.432 120.773 121.223 -0.030 0.000 2.156 284 L HA -0.180 4.161 4.340 0.001 0.000 0.208 284 L C 2.759 179.582 176.870 -0.078 0.000 1.095 284 L CA 1.406 56.184 54.840 -0.104 0.000 0.770 284 L CB -0.314 41.623 42.059 -0.203 0.000 0.914 284 L HN 0.449 nan 8.230 nan 0.000 0.439 285 Q N -1.281 118.515 119.800 -0.008 0.000 2.167 285 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 285 Q C 2.253 178.290 176.000 0.062 0.000 0.970 285 Q CA 1.588 57.418 55.803 0.045 0.000 0.855 285 Q CB -0.092 28.735 28.738 0.148 0.000 0.911 285 Q HN 0.485 nan 8.270 nan 0.000 0.438 286 S N 1.300 117.052 115.700 0.086 0.000 2.377 286 S HA -0.088 4.383 4.470 0.001 0.000 0.223 286 S C 1.872 176.465 174.600 -0.012 0.000 1.030 286 S CA 0.634 58.893 58.200 0.097 0.000 0.970 286 S CB -0.187 63.088 63.200 0.126 0.000 0.830 286 S HN 0.241 nan 8.310 nan 0.000 0.473 287 L N 2.227 123.411 121.223 -0.064 0.000 2.141 287 L HA -0.080 4.260 4.340 0.001 0.000 0.209 287 L C 2.465 179.231 176.870 -0.174 0.000 1.094 287 L CA 1.742 56.498 54.840 -0.140 0.000 0.763 287 L CB -0.675 41.289 42.059 -0.158 0.000 0.908 287 L HN 0.396 nan 8.230 nan 0.000 0.437 288 Q N -0.453 119.269 119.800 -0.131 0.000 2.119 288 Q HA -0.172 4.168 4.340 0.001 0.000 0.201 288 Q C 2.019 177.945 176.000 -0.123 0.000 0.972 288 Q CA 1.642 57.365 55.803 -0.132 0.000 0.847 288 Q CB -0.282 28.401 28.738 -0.092 0.000 0.903 288 Q HN 0.575 nan 8.270 nan 0.000 0.433 289 A N 0.721 123.494 122.820 -0.077 0.000 1.968 289 A HA 0.013 4.333 4.320 0.001 0.000 0.217 289 A C 2.265 179.683 177.584 -0.278 0.000 1.169 289 A CA 1.276 53.258 52.037 -0.092 0.000 0.638 289 A CB -1.000 18.034 19.000 0.058 0.000 0.812 289 A HN 0.596 nan 8.150 nan 0.000 0.446 290 G N -0.285 108.388 108.800 -0.212 0.000 2.394 290 G HA2 -0.100 3.861 3.960 0.001 0.000 0.215 290 G HA3 -0.100 3.861 3.960 0.001 0.000 0.215 290 G C 1.515 176.244 174.900 -0.284 0.000 1.165 290 G CA 0.838 45.768 45.100 -0.283 0.000 0.784 290 G HN 0.402 nan 8.290 nan 0.000 0.535 291 L N 0.258 121.331 121.223 -0.251 0.000 2.131 291 L HA -0.064 4.276 4.340 0.001 0.000 0.210 291 L C 2.478 179.233 176.870 -0.191 0.000 1.092 291 L CA 0.848 55.544 54.840 -0.240 0.000 0.759 291 L CB -0.394 41.488 42.059 -0.295 0.000 0.903 291 L HN 0.302 nan 8.230 nan 0.000 0.435 292 N N -1.167 117.415 118.700 -0.196 0.000 2.520 292 N HA -0.156 4.584 4.740 0.001 0.000 0.185 292 N C 1.723 177.127 175.510 -0.176 0.000 1.068 292 N CA 0.392 53.345 53.050 -0.162 0.000 0.911 292 N CB 0.247 38.645 38.487 -0.149 0.000 0.961 292 N HN 0.416 nan 8.380 nan 0.000 0.446 293 Q N -0.533 119.124 119.800 -0.239 0.000 2.388 293 Q HA 0.147 4.487 4.340 0.001 0.000 0.204 293 Q C 0.389 176.308 176.000 -0.136 0.000 0.946 293 Q CA 0.531 56.189 55.803 -0.242 0.000 0.880 293 Q CB 0.799 29.231 28.738 -0.510 0.000 0.997 293 Q HN 0.096 nan 8.270 nan 0.000 0.552 294 S N -0.933 114.692 115.700 -0.124 0.000 2.567 294 S HA 0.210 4.680 4.470 0.001 0.000 0.270 294 S C -0.846 173.731 174.600 -0.037 0.000 1.152 294 S CA -0.579 57.587 58.200 -0.057 0.000 0.835 294 S CB 1.279 64.462 63.200 -0.028 0.000 1.115 294 S HN -0.045 nan 8.310 nan 0.000 0.459 295 D N 1.165 121.570 120.400 0.009 0.000 2.249 295 D HA 0.120 4.760 4.640 0.001 0.000 0.205 295 D C -0.004 176.388 176.300 0.153 0.000 0.962 295 D CA 0.762 54.808 54.000 0.078 0.000 0.860 295 D CB -0.048 40.796 40.800 0.073 0.000 0.955 295 D HN 0.605 nan 8.370 nan 0.000 0.505 296 D N 0.235 120.684 120.400 0.081 0.000 2.382 296 D HA 0.015 4.655 4.640 0.001 0.000 0.259 296 D C -1.657 174.691 176.300 0.079 0.000 1.224 296 D CA -1.789 52.249 54.000 0.063 0.000 0.894 296 D CB 1.642 42.460 40.800 0.029 0.000 1.127 296 D HN -0.080 nan 8.370 nan 0.000 0.487 297 P HA -0.183 nan 4.420 nan 0.000 0.217 297 P C 0.845 178.161 177.300 0.025 0.000 1.151 297 P CA 1.719 64.858 63.100 0.065 0.000 0.849 297 P CB 0.206 31.898 31.700 -0.012 0.000 0.787 298 A N -0.587 122.239 122.820 0.011 0.000 2.014 298 A HA -0.165 4.155 4.320 0.001 0.000 0.218 298 A C 2.189 179.784 177.584 0.019 0.000 1.163 298 A CA 1.320 53.360 52.037 0.005 0.000 0.652 298 A CB -0.818 18.182 19.000 0.000 0.000 0.808 298 A HN 0.060 nan 8.150 nan 0.000 0.449 299 E N -0.217 120.001 120.200 0.029 0.000 2.158 299 E HA -0.016 4.334 4.350 0.001 0.000 0.191 299 E C 1.874 178.514 176.600 0.066 0.000 0.982 299 E CA 0.631 57.057 56.400 0.043 0.000 0.823 299 E CB -0.156 29.564 29.700 0.033 0.000 0.766 299 E HN 0.730 nan 8.360 nan 0.000 0.468 300 I N 0.770 121.369 120.570 0.049 0.000 2.235 300 I HA -0.174 3.996 4.170 0.001 0.000 0.241 300 I C 2.502 178.646 176.117 0.046 0.000 1.085 300 I CA 0.890 62.219 61.300 0.049 0.000 1.378 300 I CB -0.353 37.649 38.000 0.002 0.000 1.076 300 I HN -0.038 nan 8.210 nan 0.000 0.415 301 A N 0.796 123.611 122.820 -0.007 0.000 1.917 301 A HA -0.301 4.019 4.320 0.001 0.000 0.219 301 A C 2.320 179.879 177.584 -0.042 0.000 1.182 301 A CA 2.154 54.153 52.037 -0.063 0.000 0.633 301 A CB -0.573 18.397 19.000 -0.051 0.000 0.819 301 A HN 0.310 nan 8.150 nan 0.000 0.448 302 K N -1.911 118.493 120.400 0.007 0.000 1.984 302 K HA -0.143 4.177 4.320 0.001 0.000 0.209 302 K C 1.980 178.590 176.600 0.017 0.000 1.046 302 K CA 1.659 57.957 56.287 0.017 0.000 0.934 302 K CB -0.443 32.081 32.500 0.039 0.000 0.717 302 K HN 0.558 nan 8.250 nan 0.000 0.438 303 Y N 0.911 121.199 120.300 -0.020 0.000 2.151 303 Y HA -0.285 4.265 4.550 0.001 0.000 0.284 303 Y C 1.668 177.568 175.900 0.000 0.000 1.166 303 Y CA 1.381 59.476 58.100 -0.008 0.000 1.163 303 Y CB -0.213 38.237 38.460 -0.017 0.000 0.974 303 Y HN 0.006 nan 8.280 nan 0.000 0.511 304 L N 1.010 122.182 121.223 -0.086 0.000 2.027 304 L HA -0.169 4.171 4.340 0.001 0.000 0.206 304 L C 2.236 179.076 176.870 -0.049 0.000 1.074 304 L CA 1.801 56.560 54.840 -0.136 0.000 0.745 304 L CB -1.046 40.851 42.059 -0.270 0.000 0.898 304 L HN 0.174 nan 8.230 nan 0.000 0.433 305 K N -1.127 119.244 120.400 -0.049 0.000 2.519 305 K HA -0.038 4.282 4.320 0.001 0.000 0.196 305 K C 1.431 178.052 176.600 0.035 0.000 1.041 305 K CA 0.846 57.168 56.287 0.059 0.000 0.954 305 K CB -0.035 32.477 32.500 0.020 0.000 0.774 305 K HN 0.341 nan 8.250 nan 0.000 0.480 306 A N -0.038 122.744 122.820 -0.064 0.000 2.390 306 A HA 0.148 4.468 4.320 0.001 0.000 0.225 306 A C 0.353 177.866 177.584 -0.119 0.000 1.232 306 A CA -0.311 51.680 52.037 -0.077 0.000 0.964 306 A CB 0.369 19.312 19.000 -0.094 0.000 1.064 306 A HN 0.061 nan 8.150 nan 0.000 0.525 307 N N -0.546 118.030 118.700 -0.207 0.000 2.906 307 N HA 0.460 5.201 4.740 0.001 0.000 0.327 307 N C -0.763 174.722 175.510 -0.043 0.000 1.344 307 N CA -0.097 52.828 53.050 -0.209 0.000 0.823 307 N CB 1.441 39.613 38.487 -0.525 0.000 1.351 307 N HN 0.133 nan 8.380 nan 0.000 0.604 308 S N -0.121 115.582 115.700 0.005 0.000 2.513 308 S HA 0.620 5.090 4.470 0.001 0.000 0.299 308 S C -1.198 173.479 174.600 0.129 0.000 1.087 308 S CA -0.525 57.713 58.200 0.063 0.000 1.012 308 S CB 0.864 64.079 63.200 0.024 0.000 1.044 308 S HN 0.206 nan 8.310 nan 0.000 0.485 309 V N 3.814 123.829 119.914 0.168 0.000 2.487 309 V HA 0.400 4.520 4.120 0.001 0.000 0.298 309 V C -0.462 175.706 176.094 0.123 0.000 1.028 309 V CA -0.905 61.517 62.300 0.203 0.000 0.860 309 V CB 1.793 33.817 31.823 0.334 0.000 0.991 309 V HN 0.930 nan 8.190 nan 0.000 0.427 310 D N 3.949 124.413 120.400 0.106 0.000 2.348 310 D HA 0.269 4.910 4.640 0.001 0.000 0.259 310 D C 0.209 176.562 176.300 0.089 0.000 1.296 310 D CA 0.440 54.485 54.000 0.074 0.000 0.931 310 D CB 0.966 41.809 40.800 0.071 0.000 1.067 310 D HN 0.697 nan 8.370 nan 0.000 0.503 311 T N -0.045 114.553 114.554 0.072 0.000 2.883 311 T HA 0.158 4.509 4.350 0.001 0.000 0.284 311 T C 1.438 176.162 174.700 0.040 0.000 1.041 311 T CA -0.713 61.444 62.100 0.094 0.000 1.007 311 T CB 1.412 70.343 68.868 0.105 0.000 1.220 311 T HN 0.002 nan 8.240 nan 0.000 0.552 312 V N 0.429 120.380 119.914 0.062 0.000 3.078 312 V HA -0.007 4.114 4.120 0.001 0.000 0.265 312 V C 1.671 177.665 176.094 -0.166 0.000 1.122 312 V CA 1.576 63.868 62.300 -0.013 0.000 1.141 312 V CB -0.736 31.119 31.823 0.053 0.000 0.735 312 V HN 0.690 nan 8.190 nan 0.000 0.498 313 M N -1.086 118.348 119.600 -0.278 0.000 2.371 313 M HA 0.365 4.846 4.480 0.001 0.000 0.246 313 M C 0.853 176.957 176.300 -0.326 0.000 1.103 313 M CA 0.775 55.660 55.300 -0.691 0.000 1.010 313 M CB 0.669 32.955 32.600 -0.524 0.000 1.457 313 M HN 0.440 nan 8.290 nan 0.000 0.486 314 G N 1.521 110.239 108.800 -0.135 0.000 2.525 314 G HA2 -0.082 3.878 3.960 0.001 0.000 0.685 314 G HA3 -0.082 3.878 3.960 0.001 0.000 0.685 314 G C -3.267 171.609 174.900 -0.039 0.000 1.290 314 G CA -1.333 43.734 45.100 -0.056 0.000 0.915 314 G HN 0.004 nan 8.290 nan 0.000 0.548 315 P HA 0.476 nan 4.420 nan 0.000 0.271 315 P C -0.099 177.161 177.300 -0.067 0.000 1.220 315 P CA 0.072 63.159 63.100 -0.022 0.000 0.768 315 P CB 0.626 32.317 31.700 -0.016 0.000 0.848 316 L N 2.804 123.968 121.223 -0.098 0.000 2.342 316 L HA 0.633 4.974 4.340 0.001 0.000 0.271 316 L C 0.469 177.110 176.870 -0.382 0.000 1.008 316 L CA -0.331 54.323 54.840 -0.309 0.000 0.818 316 L CB 2.240 44.042 42.059 -0.428 0.000 1.296 316 L HN 0.268 nan 8.230 nan 0.000 0.427 317 T N 1.018 115.226 114.554 -0.576 0.000 2.952 317 T HA 0.466 4.816 4.350 0.001 0.000 0.305 317 T C -1.361 173.037 174.700 -0.504 0.000 1.064 317 T CA -0.439 61.455 62.100 -0.343 0.000 1.008 317 T CB 1.308 70.087 68.868 -0.149 0.000 1.078 317 T HN 0.328 nan 8.240 nan 0.000 0.459 318 W N 2.526 123.826 121.300 0.001 0.000 2.647 318 W HA 0.373 5.033 4.660 -0.000 0.000 0.353 318 W C 0.125 176.645 176.519 0.002 0.000 1.080 318 W CA -0.706 56.641 57.345 0.003 0.000 1.208 318 W CB 1.445 30.904 29.460 -0.001 0.000 1.396 318 W HN 0.724 nan 8.180 nan 0.000 0.573 319 D N -0.336 120.198 120.400 0.223 0.000 2.478 319 D HA 0.084 4.725 4.640 0.001 0.000 0.269 319 D C 0.498 176.887 176.300 0.148 0.000 1.232 319 D CA -0.150 53.931 54.000 0.136 0.000 1.059 319 D CB 0.475 41.331 40.800 0.092 0.000 1.104 319 D HN 0.246 nan 8.370 nan 0.000 0.566 320 E N -1.260 118.997 120.200 0.095 0.000 2.482 320 E HA -0.027 4.323 4.350 0.001 0.000 0.196 320 E C 1.342 177.983 176.600 0.069 0.000 1.047 320 E CA 0.664 57.107 56.400 0.072 0.000 0.869 320 E CB -0.194 29.536 29.700 0.051 0.000 0.836 320 E HN 0.538 nan 8.360 nan 0.000 0.520 321 K N 0.066 120.515 120.400 0.081 0.000 2.352 321 K HA 0.104 4.424 4.320 0.001 0.000 0.194 321 K C 0.818 177.474 176.600 0.094 0.000 1.038 321 K CA 0.701 57.033 56.287 0.075 0.000 1.023 321 K CB 0.296 32.836 32.500 0.066 0.000 0.840 321 K HN 0.176 nan 8.250 nan 0.000 0.519 322 G N 1.775 110.656 108.800 0.135 0.000 2.142 322 G HA2 -0.169 3.792 3.960 0.001 0.000 0.225 322 G HA3 -0.169 3.792 3.960 0.001 0.000 0.225 322 G C -0.915 174.191 174.900 0.343 0.000 1.015 322 G CA 0.121 45.329 45.100 0.180 0.000 0.716 322 G HN 0.366 nan 8.290 nan 0.000 0.508 323 D N -0.020 120.550 120.400 0.283 0.000 2.225 323 D HA 0.527 5.167 4.640 0.001 0.000 0.249 323 D C 1.270 177.635 176.300 0.108 0.000 1.052 323 D CA -0.423 53.690 54.000 0.188 0.000 0.909 323 D CB 1.167 42.026 40.800 0.099 0.000 1.186 323 D HN 0.236 nan 8.370 nan 0.000 0.431 324 L N 1.539 122.717 121.223 -0.076 0.000 2.456 324 L HA 0.114 4.454 4.340 0.001 0.000 0.272 324 L C 1.147 177.947 176.870 -0.117 0.000 1.189 324 L CA 0.298 54.947 54.840 -0.319 0.000 0.846 324 L CB 0.392 42.215 42.059 -0.394 0.000 1.111 324 L HN 0.054 nan 8.230 nan 0.000 0.475 325 K N 1.082 121.393 120.400 -0.148 0.000 2.110 325 K HA 0.280 4.600 4.320 0.001 0.000 0.263 325 K C 0.700 177.303 176.600 0.005 0.000 0.975 325 K CA 0.090 56.353 56.287 -0.040 0.000 0.895 325 K CB 1.534 33.999 32.500 -0.058 0.000 1.060 325 K HN 0.802 nan 8.250 nan 0.000 0.448 326 G N 3.038 111.859 108.800 0.036 0.000 2.361 326 G HA2 -0.299 3.662 3.960 0.001 0.000 0.294 326 G HA3 -0.299 3.662 3.960 0.001 0.000 0.294 326 G C -0.018 174.917 174.900 0.058 0.000 1.004 326 G CA 0.399 45.521 45.100 0.036 0.000 0.870 326 G HN 0.594 nan 8.290 nan 0.000 0.510 327 F N 0.636 120.562 119.950 -0.040 0.000 2.518 327 F HA 0.487 5.015 4.527 0.001 0.000 0.359 327 F C 0.723 176.539 175.800 0.027 0.000 1.118 327 F CA 0.146 58.120 58.000 -0.044 0.000 1.287 327 F CB 0.642 39.599 39.000 -0.072 0.000 1.132 327 F HN 0.270 nan 8.300 nan 0.000 0.587 328 E N 5.069 124.752 120.200 -0.861 0.000 2.292 328 E HA 0.265 4.615 4.350 0.001 0.000 0.272 328 E C -1.238 174.923 176.600 -0.731 0.000 0.881 328 E CA -0.736 55.346 56.400 -0.531 0.000 0.754 328 E CB 1.796 31.325 29.700 -0.284 0.000 1.201 328 E HN 0.422 nan 8.360 nan 0.000 0.425 329 F N 0.571 120.352 119.950 -0.282 0.000 2.375 329 F HA 0.481 5.008 4.527 0.000 0.000 0.313 329 F C 1.367 177.109 175.800 -0.096 0.000 1.176 329 F CA -0.115 57.828 58.000 -0.094 0.000 1.142 329 F CB 0.820 39.859 39.000 0.066 0.000 1.275 329 F HN 0.434 nan 8.300 nan 0.000 0.544 330 G N -0.109 108.803 108.800 0.186 0.000 2.434 330 G HA2 0.548 4.508 3.960 0.001 0.000 0.330 330 G HA3 0.548 4.508 3.960 0.001 0.000 0.330 330 G C -1.606 173.283 174.900 -0.018 0.000 1.155 330 G CA -0.594 44.487 45.100 -0.032 0.000 0.917 330 G HN 0.434 nan 8.290 nan 0.000 0.493 331 V N 0.789 120.501 119.914 -0.336 0.000 2.435 331 V HA 0.585 4.705 4.120 0.001 0.000 0.290 331 V C -0.892 174.882 176.094 -0.534 0.000 1.030 331 V CA -0.465 61.610 62.300 -0.375 0.000 0.881 331 V CB 0.915 32.234 31.823 -0.840 0.000 0.983 331 V HN 0.522 nan 8.190 nan 0.000 0.445 332 F N 1.668 121.558 119.950 -0.100 0.000 2.563 332 F HA 0.446 4.973 4.527 0.000 0.000 0.316 332 F C -0.014 175.780 175.800 -0.011 0.000 1.076 332 F CA -1.021 56.961 58.000 -0.030 0.000 0.921 332 F CB 1.801 40.828 39.000 0.045 0.000 1.209 332 F HN 0.507 nan 8.300 nan 0.000 0.462 333 D N 2.791 123.260 120.400 0.115 0.000 2.359 333 D HA 0.062 4.703 4.640 0.001 0.000 0.230 333 D C -0.737 175.529 176.300 -0.056 0.000 1.118 333 D CA -0.271 53.743 54.000 0.023 0.000 0.844 333 D CB 0.724 41.502 40.800 -0.036 0.000 1.059 333 D HN 0.435 nan 8.370 nan 0.000 0.493 334 W N 4.396 125.589 121.300 -0.178 0.000 2.215 334 W HA 0.272 4.933 4.660 0.001 0.000 0.342 334 W C -0.722 175.600 176.519 -0.330 0.000 1.237 334 W CA -0.206 57.018 57.345 -0.201 0.000 1.283 334 W CB 0.903 30.316 29.460 -0.078 0.000 1.131 334 W HN 0.535 nan 8.180 nan 0.000 0.606 335 H N 1.037 119.852 119.070 -0.425 0.000 2.771 335 H HA 0.338 4.894 4.556 0.001 0.000 0.367 335 H C 0.985 176.239 175.328 -0.124 0.000 1.172 335 H CA -0.184 55.744 56.048 -0.200 0.000 1.186 335 H CB 2.118 31.737 29.762 -0.239 0.000 1.790 335 H HN 0.424 nan 8.280 nan 0.000 0.556 336 A N 1.362 124.274 122.820 0.153 0.000 2.032 336 A HA -0.243 4.078 4.320 0.001 0.000 0.221 336 A C 1.302 178.915 177.584 0.049 0.000 1.165 336 A CA 2.080 54.179 52.037 0.104 0.000 0.645 336 A CB -0.831 18.213 19.000 0.073 0.000 0.807 336 A HN 0.866 nan 8.150 nan 0.000 0.453 337 N N -2.428 116.263 118.700 -0.016 0.000 2.279 337 N HA 0.389 5.130 4.740 0.001 0.000 0.226 337 N C 0.737 176.186 175.510 -0.102 0.000 1.126 337 N CA 0.702 53.724 53.050 -0.046 0.000 0.846 337 N CB 0.275 38.721 38.487 -0.068 0.000 1.050 337 N HN 0.524 nan 8.380 nan 0.000 0.502 338 G N -1.323 107.366 108.800 -0.185 0.000 2.143 338 G HA2 -0.273 3.687 3.960 0.001 0.000 0.249 338 G HA3 -0.273 3.687 3.960 0.001 0.000 0.249 338 G C -0.032 174.496 174.900 -0.620 0.000 0.981 338 G CA 0.509 45.436 45.100 -0.289 0.000 0.665 338 G HN 0.455 nan 8.290 nan 0.000 0.528 339 T N 0.294 114.475 114.554 -0.623 0.000 2.925 339 T HA 0.802 5.153 4.350 0.001 0.000 0.285 339 T C 0.136 174.476 174.700 -0.600 0.000 1.021 339 T CA 0.586 62.421 62.100 -0.442 0.000 1.042 339 T CB 1.698 70.467 68.868 -0.166 0.000 1.037 339 T HN 1.525 nan 8.240 nan 0.000 0.481 340 A N 1.988 124.588 122.820 -0.366 0.000 2.486 340 A HA 0.762 5.083 4.320 0.001 0.000 0.300 340 A C -0.354 177.265 177.584 0.059 0.000 1.048 340 A CA -0.713 51.187 52.037 -0.229 0.000 0.696 340 A CB 1.645 20.511 19.000 -0.224 0.000 1.278 340 A HN 0.690 nan 8.150 nan 0.000 0.405 341 T N 1.261 115.894 114.554 0.131 0.000 2.912 341 T HA 0.410 4.760 4.350 0.001 0.000 0.288 341 T C -0.684 174.106 174.700 0.150 0.000 1.030 341 T CA -0.530 61.677 62.100 0.179 0.000 1.020 341 T CB 1.022 69.979 68.868 0.147 0.000 1.056 341 T HN 0.644 nan 8.240 nan 0.000 0.480 342 D N 1.800 122.205 120.400 0.007 0.000 2.493 342 D HA 0.303 4.943 4.640 0.001 0.000 0.240 342 D C 0.205 176.391 176.300 -0.190 0.000 1.142 342 D CA 0.172 53.990 54.000 -0.304 0.000 0.872 342 D CB 0.888 41.557 40.800 -0.218 0.000 1.173 342 D HN 0.596 nan 8.370 nan 0.000 0.467 343 A N 3.021 125.684 122.820 -0.262 0.000 2.287 343 A HA 0.319 4.639 4.320 0.001 0.000 0.273 343 A C 0.546 178.121 177.584 -0.015 0.000 1.091 343 A CA -0.658 51.325 52.037 -0.089 0.000 0.817 343 A CB 0.558 19.488 19.000 -0.116 0.000 1.069 343 A HN 0.556 nan 8.150 nan 0.000 0.492 344 K N 0.000 120.448 120.400 0.081 0.000 2.780 344 K HA 0.000 4.320 4.320 0.001 0.000 0.191 344 K CA 0.000 56.331 56.287 0.074 0.000 0.838 344 K CB 0.000 32.539 32.500 0.065 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543