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 3kcq_1_A DATA FIRST_RESID 3 DATA SEQUENCE KELRVGVLIS GRGSNLEALA KAFSTXESSV VISCVISNNA EARGLLIAQS DATA SEQUENCE YGIPTFVVKR KPLDIEHIST VLREHDVDLV CLAGFMSILP EKFVTDWHHK DATA SEQUENCE IINIHPSLLP SFKGLNAQEQ AYKAGVKIAG CTLHYVYQEL DAGPIIMQAA DATA SEQUENCE VPVLREDTAE SLASRILAAE HVCYPKGVKL IAQDKIKLCD DGTVQCTGED DATA SEQUENCE ELFLFQEN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 E N 0.181 120.360 120.200 -0.036 0.000 3.312 4 E HA 0.407 4.757 4.350 0.000 0.000 0.178 4 E C -0.089 176.485 176.600 -0.043 0.000 1.204 4 E CA -0.006 56.374 56.400 -0.034 0.000 1.335 4 E CB 0.474 30.154 29.700 -0.034 0.000 1.680 4 E HN 0.492 nan 8.360 nan 0.000 0.503 5 L N 2.957 124.136 121.223 -0.073 0.000 2.361 5 L HA 0.329 4.669 4.340 0.000 0.000 0.278 5 L C -0.797 176.020 176.870 -0.089 0.000 1.113 5 L CA 0.097 54.888 54.840 -0.081 0.000 0.849 5 L CB 0.538 42.526 42.059 -0.119 0.000 1.155 5 L HN 0.079 nan 8.230 nan 0.000 0.452 6 R N 4.711 125.183 120.500 -0.045 0.000 2.255 6 R HA 0.490 4.830 4.340 0.000 0.000 0.326 6 R C -1.129 175.149 176.300 -0.036 0.000 0.986 6 R CA -0.653 55.429 56.100 -0.030 0.000 0.847 6 R CB 1.493 31.801 30.300 0.013 0.000 1.111 6 R HN 0.413 nan 8.270 nan 0.000 0.452 7 V N 1.639 121.514 119.914 -0.065 0.000 2.547 7 V HA 0.563 4.683 4.120 0.000 0.000 0.299 7 V C 0.591 176.637 176.094 -0.080 0.000 1.040 7 V CA -0.791 61.462 62.300 -0.078 0.000 0.913 7 V CB 2.055 33.813 31.823 -0.109 0.000 0.992 7 V HN 0.893 nan 8.190 nan 0.000 0.449 8 G N 2.733 111.466 108.800 -0.112 0.000 2.416 8 G HA2 0.604 4.564 3.960 0.000 0.000 0.324 8 G HA3 0.604 4.564 3.960 0.000 0.000 0.324 8 G C -1.202 173.603 174.900 -0.158 0.000 1.194 8 G CA -0.395 44.619 45.100 -0.143 0.000 0.922 8 G HN 0.534 nan 8.290 nan 0.000 0.467 9 V N 3.225 123.056 119.914 -0.139 0.000 2.417 9 V HA 0.374 4.494 4.120 0.000 0.000 0.291 9 V C -0.554 175.462 176.094 -0.131 0.000 1.024 9 V CA -0.802 61.419 62.300 -0.131 0.000 0.861 9 V CB 1.418 33.171 31.823 -0.117 0.000 0.985 9 V HN 0.532 nan 8.190 nan 0.000 0.436 10 L N 6.727 127.850 121.223 -0.167 0.000 2.282 10 L HA 0.650 4.990 4.340 0.000 0.000 0.288 10 L C -0.166 176.736 176.870 0.052 0.000 1.033 10 L CA 0.167 54.868 54.840 -0.232 0.000 0.807 10 L CB 1.213 42.828 42.059 -0.740 0.000 1.209 10 L HN 0.678 nan 8.230 nan 0.000 0.423 11 I N -1.189 119.509 120.570 0.213 0.000 2.934 11 I HA 0.672 4.842 4.170 0.000 0.000 0.306 11 I C -0.033 176.248 176.117 0.274 0.000 1.110 11 I CA -0.412 61.032 61.300 0.240 0.000 1.019 11 I CB 2.457 40.521 38.000 0.107 0.000 1.227 11 I HN 0.343 nan 8.210 nan 0.000 0.434 12 S N 1.494 117.273 115.700 0.132 0.000 2.649 12 S HA 0.494 4.965 4.470 0.000 0.000 0.246 12 S C 0.398 175.007 174.600 0.015 0.000 1.057 12 S CA 0.124 58.336 58.200 0.020 0.000 1.051 12 S CB 1.056 64.198 63.200 -0.098 0.000 1.018 12 S HN 1.009 nan 8.310 nan 0.000 0.569 13 G N 0.928 109.748 108.800 0.034 0.000 3.253 13 G HA2 0.372 4.332 3.960 0.000 0.000 0.175 13 G HA3 0.372 4.332 3.960 0.000 0.000 0.175 13 G C 0.144 175.060 174.900 0.027 0.000 1.098 13 G CA -0.489 44.625 45.100 0.023 0.000 0.790 13 G HN 0.068 nan 8.290 nan 0.000 0.648 14 R N -0.249 120.267 120.500 0.027 0.000 2.193 14 R HA 0.117 4.457 4.340 0.000 0.000 0.229 14 R C 1.617 177.936 176.300 0.031 0.000 1.110 14 R CA 1.023 57.139 56.100 0.027 0.000 0.988 14 R CB -0.336 29.981 30.300 0.029 0.000 0.871 14 R HN 0.990 nan 8.270 nan 0.000 0.458 15 G N 0.647 109.470 108.800 0.038 0.000 2.295 15 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 15 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 15 G C 0.771 175.682 174.900 0.020 0.000 1.055 15 G CA 0.635 45.752 45.100 0.030 0.000 0.922 15 G HN 0.487 nan 8.290 nan 0.000 0.503 16 S N -0.578 115.156 115.700 0.056 0.000 2.371 16 S HA -0.114 4.356 4.470 0.000 0.000 0.224 16 S C 2.045 176.662 174.600 0.028 0.000 1.029 16 S CA 1.415 59.657 58.200 0.071 0.000 0.978 16 S CB -0.164 63.169 63.200 0.221 0.000 0.833 16 S HN 0.445 nan 8.310 nan 0.000 0.466 17 N N 1.749 120.524 118.700 0.125 0.000 2.188 17 N HA -0.016 4.724 4.740 0.000 0.000 0.184 17 N C 1.736 177.194 175.510 -0.087 0.000 1.018 17 N CA 1.278 54.391 53.050 0.105 0.000 0.858 17 N CB -0.743 37.872 38.487 0.213 0.000 0.989 17 N HN 0.446 nan 8.380 nan 0.000 0.426 18 L N 1.911 123.081 121.223 -0.088 0.000 2.042 18 L HA -0.158 4.183 4.340 0.000 0.000 0.210 18 L C 2.180 178.938 176.870 -0.187 0.000 1.076 18 L CA 1.815 56.570 54.840 -0.142 0.000 0.749 18 L CB -0.611 41.400 42.059 -0.080 0.000 0.893 18 L HN 0.189 nan 8.230 nan 0.000 0.432 19 E N -0.525 119.577 120.200 -0.164 0.000 2.028 19 E HA -0.229 4.121 4.350 0.000 0.000 0.191 19 E C 2.164 178.594 176.600 -0.284 0.000 0.988 19 E CA 1.201 57.490 56.400 -0.185 0.000 0.799 19 E CB -0.300 29.326 29.700 -0.122 0.000 0.755 19 E HN 0.610 nan 8.360 nan 0.000 0.447 20 A N 1.337 123.949 122.820 -0.346 0.000 1.884 20 A HA -0.246 4.074 4.320 0.000 0.000 0.219 20 A C 2.265 179.644 177.584 -0.341 0.000 1.197 20 A CA 1.832 53.659 52.037 -0.350 0.000 0.637 20 A CB -1.035 17.760 19.000 -0.342 0.000 0.827 20 A HN 0.369 nan 8.150 nan 0.000 0.450 21 L N -1.172 119.858 121.223 -0.322 0.000 2.042 21 L HA -0.233 4.107 4.340 0.000 0.000 0.210 21 L C 3.095 179.757 176.870 -0.347 0.000 1.076 21 L CA 1.206 55.843 54.840 -0.338 0.000 0.749 21 L CB -0.560 41.338 42.059 -0.268 0.000 0.893 21 L HN 0.488 nan 8.230 nan 0.000 0.432 22 A N -0.337 122.239 122.820 -0.408 0.000 1.929 22 A HA -0.173 4.147 4.320 0.000 0.000 0.216 22 A C 2.339 179.507 177.584 -0.692 0.000 1.176 22 A CA 1.319 52.982 52.037 -0.623 0.000 0.628 22 A CB -0.265 18.116 19.000 -1.033 0.000 0.816 22 A HN 0.262 nan 8.150 nan 0.000 0.444 23 K N -0.289 119.787 120.400 -0.539 0.000 2.026 23 K HA -0.107 4.213 4.320 0.000 0.000 0.208 23 K C 2.323 178.766 176.600 -0.261 0.000 1.048 23 K CA 1.200 57.326 56.287 -0.267 0.000 0.929 23 K CB -0.339 32.066 32.500 -0.159 0.000 0.713 23 K HN 0.426 nan 8.250 nan 0.000 0.439 24 A N 0.548 123.115 122.820 -0.421 0.000 1.940 24 A HA -0.139 4.181 4.320 0.000 0.000 0.219 24 A C 1.257 178.538 177.584 -0.504 0.000 1.176 24 A CA 1.443 53.132 52.037 -0.579 0.000 0.631 24 A CB -0.343 18.065 19.000 -0.988 0.000 0.814 24 A HN 0.256 nan 8.150 nan 0.000 0.446 25 F N -0.241 119.642 119.950 -0.112 0.000 2.708 25 F HA 0.221 4.748 4.527 0.000 0.000 0.300 25 F C 1.399 177.160 175.800 -0.065 0.000 1.118 25 F CA -0.106 57.844 58.000 -0.083 0.000 1.307 25 F CB 0.061 39.004 39.000 -0.095 0.000 0.986 25 F HN 0.185 nan 8.300 nan 0.000 0.522 26 S N -1.803 113.938 115.700 0.069 0.000 2.588 26 S HA 0.199 4.669 4.470 0.000 0.000 0.245 26 S C 0.500 175.149 174.600 0.081 0.000 1.021 26 S CA -0.295 57.958 58.200 0.088 0.000 1.006 26 S CB -0.857 62.423 63.200 0.133 0.000 0.830 26 S HN 0.139 nan 8.310 nan 0.000 0.468 30 S N -0.567 115.167 115.700 0.057 0.000 2.549 30 S HA 0.575 5.046 4.470 0.000 0.000 0.297 30 S C 0.968 175.582 174.600 0.024 0.000 1.115 30 S CA 0.508 58.755 58.200 0.078 0.000 1.059 30 S CB 1.692 64.976 63.200 0.140 0.000 1.046 30 S HN 0.471 nan 8.310 nan 0.000 0.506 31 S N 2.498 118.191 115.700 -0.011 0.000 2.486 31 S HA 0.258 4.728 4.470 0.000 0.000 0.220 31 S C 0.142 174.660 174.600 -0.137 0.000 1.011 31 S CA 0.021 58.183 58.200 -0.063 0.000 0.921 31 S CB -0.021 63.140 63.200 -0.066 0.000 0.785 31 S HN 0.562 nan 8.310 nan 0.000 0.517 32 V N 1.873 121.640 119.914 -0.245 0.000 2.547 32 V HA 0.594 4.714 4.120 0.000 0.000 0.299 32 V C -0.537 175.427 176.094 -0.217 0.000 1.040 32 V CA -0.679 61.387 62.300 -0.391 0.000 0.913 32 V CB 1.754 32.956 31.823 -1.035 0.000 0.992 32 V HN 0.052 nan 8.190 nan 0.000 0.449 33 V N 5.022 124.842 119.914 -0.156 0.000 2.531 33 V HA 0.456 4.576 4.120 0.000 0.000 0.301 33 V C -0.182 175.874 176.094 -0.064 0.000 1.034 33 V CA -0.453 61.808 62.300 -0.065 0.000 0.865 33 V CB 1.951 33.758 31.823 -0.027 0.000 0.995 33 V HN 0.677 nan 8.190 nan 0.000 0.424 34 I N 4.009 124.559 120.570 -0.033 0.000 2.308 34 I HA 0.166 4.336 4.170 0.000 0.000 0.293 34 I C 1.175 177.282 176.117 -0.016 0.000 1.078 34 I CA 0.203 61.480 61.300 -0.037 0.000 1.292 34 I CB 1.244 39.220 38.000 -0.040 0.000 1.423 34 I HN 0.696 nan 8.210 nan 0.000 0.493 35 S N 4.349 120.042 115.700 -0.012 0.000 2.478 35 S HA 0.060 4.530 4.470 0.000 0.000 0.222 35 S C 0.464 175.032 174.600 -0.053 0.000 1.008 35 S CA -0.309 57.908 58.200 0.029 0.000 0.928 35 S CB -0.125 63.133 63.200 0.096 0.000 0.781 35 S HN 0.843 nan 8.310 nan 0.000 0.518 36 C N -0.960 118.281 119.300 -0.098 0.000 3.312 36 C HA 0.834 5.294 4.460 0.000 0.000 0.332 36 C C -1.036 173.915 174.990 -0.064 0.000 1.340 36 C CA -1.080 57.866 59.018 -0.121 0.000 1.265 36 C CB 0.909 28.483 27.740 -0.278 0.000 1.563 36 C HN 0.048 nan 8.230 nan 0.000 0.471 37 V N 1.764 121.676 119.914 -0.005 0.000 2.588 37 V HA 0.641 4.761 4.120 0.000 0.000 0.304 37 V C -0.415 175.711 176.094 0.053 0.000 1.042 37 V CA -0.249 62.047 62.300 -0.007 0.000 0.877 37 V CB 1.674 33.492 31.823 -0.007 0.000 0.996 37 V HN 0.817 nan 8.190 nan 0.000 0.425 38 I N 3.178 123.752 120.570 0.006 0.000 2.509 38 I HA 0.571 4.741 4.170 0.000 0.000 0.293 38 I C -0.205 175.960 176.117 0.080 0.000 1.020 38 I CA -0.242 61.079 61.300 0.034 0.000 1.088 38 I CB 2.245 40.195 38.000 -0.083 0.000 1.267 38 I HN 0.597 nan 8.210 nan 0.000 0.430 39 S N 3.252 119.031 115.700 0.133 0.000 2.542 39 S HA 0.357 4.827 4.470 0.000 0.000 0.293 39 S C 0.189 174.902 174.600 0.187 0.000 1.089 39 S CA -0.757 57.550 58.200 0.178 0.000 0.961 39 S CB 1.081 64.346 63.200 0.107 0.000 1.062 39 S HN 0.736 nan 8.310 nan 0.000 0.483 40 N N 2.714 121.522 118.700 0.181 0.000 2.268 40 N HA 0.113 4.854 4.740 0.000 0.000 0.204 40 N C -0.520 174.998 175.510 0.013 0.000 1.124 40 N CA -0.173 52.922 53.050 0.075 0.000 0.838 40 N CB -0.296 38.164 38.487 -0.044 0.000 0.994 40 N HN 0.416 nan 8.380 nan 0.000 0.489 41 N N 0.050 118.766 118.700 0.028 0.000 2.500 41 N HA 0.402 5.142 4.740 0.000 0.000 0.291 41 N C -0.072 175.453 175.510 0.024 0.000 1.092 41 N CA -0.425 52.631 53.050 0.010 0.000 0.890 41 N CB 1.874 40.354 38.487 -0.011 0.000 1.466 41 N HN 0.036 nan 8.380 nan 0.000 0.507 42 A N 2.978 125.811 122.820 0.022 0.000 2.172 42 A HA -0.018 4.302 4.320 0.000 0.000 0.216 42 A C 0.999 178.591 177.584 0.013 0.000 1.154 42 A CA 1.069 53.119 52.037 0.022 0.000 0.701 42 A CB -0.126 18.886 19.000 0.020 0.000 0.789 42 A HN 0.801 nan 8.150 nan 0.000 0.465 43 E N -0.136 120.069 120.200 0.009 0.000 2.476 43 E HA 0.301 4.651 4.350 0.000 0.000 0.196 43 E C 0.304 176.908 176.600 0.006 0.000 1.029 43 E CA -0.039 56.364 56.400 0.005 0.000 0.896 43 E CB 0.290 29.990 29.700 0.000 0.000 1.012 43 E HN 0.524 nan 8.360 nan 0.000 0.475 44 A N 1.849 124.676 122.820 0.012 0.000 2.438 44 A HA 0.055 4.375 4.320 0.000 0.000 0.280 44 A C 1.230 178.823 177.584 0.015 0.000 1.160 44 A CA -0.047 51.999 52.037 0.016 0.000 0.821 44 A CB 0.110 19.128 19.000 0.029 0.000 1.101 44 A HN 0.219 nan 8.150 nan 0.000 0.515 45 R N 2.705 123.213 120.500 0.013 0.000 2.159 45 R HA -0.151 4.189 4.340 0.000 0.000 0.237 45 R C 1.933 178.242 176.300 0.015 0.000 1.131 45 R CA 1.825 57.932 56.100 0.011 0.000 0.982 45 R CB -0.383 29.923 30.300 0.010 0.000 0.868 45 R HN 0.815 nan 8.270 nan 0.000 0.453 46 G N 1.007 109.819 108.800 0.021 0.000 2.462 46 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 46 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 46 G C 1.383 176.295 174.900 0.020 0.000 1.121 46 G CA 0.652 45.766 45.100 0.022 0.000 0.758 46 G HN 0.270 nan 8.290 nan 0.000 0.559 47 L N -0.344 120.889 121.223 0.017 0.000 2.079 47 L HA -0.085 4.255 4.340 0.000 0.000 0.210 47 L C 2.844 179.716 176.870 0.003 0.000 1.081 47 L CA 0.711 55.556 54.840 0.008 0.000 0.752 47 L CB -0.322 41.740 42.059 0.004 0.000 0.896 47 L HN 0.207 nan 8.230 nan 0.000 0.433 48 L N -0.998 120.228 121.223 0.006 0.000 2.109 48 L HA -0.190 4.150 4.340 0.000 0.000 0.207 48 L C 2.487 179.366 176.870 0.015 0.000 1.086 48 L CA 0.618 55.459 54.840 0.002 0.000 0.760 48 L CB -0.361 41.697 42.059 -0.002 0.000 0.910 48 L HN 0.195 nan 8.230 nan 0.000 0.437 49 I N 0.436 121.028 120.570 0.036 0.000 2.163 49 I HA -0.292 3.879 4.170 0.000 0.000 0.243 49 I C 2.852 179.052 176.117 0.137 0.000 1.085 49 I CA 1.759 63.111 61.300 0.085 0.000 1.347 49 I CB -1.540 36.507 38.000 0.078 0.000 1.044 49 I HN 0.197 nan 8.210 nan 0.000 0.408 50 A N 0.138 123.006 122.820 0.080 0.000 1.908 50 A HA -0.245 4.075 4.320 0.000 0.000 0.218 50 A C 2.262 179.892 177.584 0.078 0.000 1.181 50 A CA 1.619 53.703 52.037 0.078 0.000 0.627 50 A CB -0.675 18.338 19.000 0.021 0.000 0.818 50 A HN 0.534 nan 8.150 nan 0.000 0.445 51 Q N -0.107 119.711 119.800 0.030 0.000 2.172 51 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 51 Q C 2.346 178.339 176.000 -0.010 0.000 0.964 51 Q CA 1.510 57.312 55.803 -0.002 0.000 0.855 51 Q CB -0.160 28.563 28.738 -0.025 0.000 0.918 51 Q HN 0.863 nan 8.270 nan 0.000 0.444 52 S N -0.718 114.970 115.700 -0.021 0.000 2.453 52 S HA -0.122 4.348 4.470 0.000 0.000 0.231 52 S C 1.243 175.708 174.600 -0.224 0.000 1.005 52 S CA 0.628 58.755 58.200 -0.123 0.000 0.949 52 S CB -0.236 62.866 63.200 -0.163 0.000 0.774 52 S HN 0.374 nan 8.310 nan 0.000 0.510 53 Y N 2.029 122.313 120.300 -0.026 0.000 2.461 53 Y HA 0.397 4.947 4.550 0.000 0.000 0.277 53 Y C 1.844 177.735 175.900 -0.014 0.000 1.182 53 Y CA -0.240 57.848 58.100 -0.020 0.000 1.276 53 Y CB -0.202 38.245 38.460 -0.021 0.000 1.087 53 Y HN 0.424 nan 8.280 nan 0.000 0.519 54 G N 0.911 109.752 108.800 0.068 0.000 2.153 54 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 54 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 54 G C 0.066 174.995 174.900 0.048 0.000 0.994 54 G CA 0.162 45.287 45.100 0.043 0.000 0.698 54 G HN 0.347 nan 8.290 nan 0.000 0.521 55 I N 1.814 122.419 120.570 0.057 0.000 2.342 55 I HA 0.305 4.475 4.170 0.000 0.000 0.291 55 I C -1.773 174.333 176.117 -0.018 0.000 1.010 55 I CA -2.395 58.922 61.300 0.029 0.000 1.308 55 I CB 1.285 39.303 38.000 0.030 0.000 1.400 55 I HN -0.139 nan 8.210 nan 0.000 0.488 56 P HA 0.081 nan 4.420 nan 0.000 0.268 56 P C -0.510 176.671 177.300 -0.198 0.000 1.204 56 P CA -0.169 62.854 63.100 -0.128 0.000 0.768 56 P CB 0.456 32.133 31.700 -0.038 0.000 0.842 57 T N -0.111 114.216 114.554 -0.379 0.000 2.912 57 T HA 0.781 5.132 4.350 0.000 0.000 0.288 57 T C -0.910 173.436 174.700 -0.590 0.000 1.030 57 T CA -0.665 61.267 62.100 -0.281 0.000 1.020 57 T CB 0.774 69.563 68.868 -0.133 0.000 1.056 57 T HN 0.089 nan 8.240 nan 0.000 0.480 58 F N 0.385 120.311 119.950 -0.040 0.000 2.574 58 F HA 0.568 5.095 4.527 0.000 0.000 0.313 58 F C -0.610 175.193 175.800 0.006 0.000 1.130 58 F CA -1.165 56.825 58.000 -0.017 0.000 0.936 58 F CB 2.393 41.340 39.000 -0.088 0.000 1.219 58 F HN 0.430 nan 8.300 nan 0.000 0.445 59 V N 4.169 124.203 119.914 0.201 0.000 2.435 59 V HA 0.681 4.801 4.120 0.000 0.000 0.290 59 V C -0.399 175.820 176.094 0.209 0.000 1.030 59 V CA -0.812 61.582 62.300 0.157 0.000 0.881 59 V CB 1.615 33.498 31.823 0.100 0.000 0.983 59 V HN 0.610 nan 8.190 nan 0.000 0.445 60 V N 1.972 121.994 119.914 0.180 0.000 2.815 60 V HA 0.640 4.760 4.120 0.000 0.000 0.314 60 V C -0.115 176.057 176.094 0.130 0.000 1.064 60 V CA -1.217 61.207 62.300 0.208 0.000 0.952 60 V CB 1.666 33.608 31.823 0.198 0.000 1.020 60 V HN 0.825 nan 8.190 nan 0.000 0.439 61 K N 1.788 122.255 120.400 0.111 0.000 2.414 61 K HA 0.226 4.546 4.320 0.000 0.000 0.272 61 K C 0.825 177.454 176.600 0.048 0.000 0.993 61 K CA -0.159 56.166 56.287 0.063 0.000 0.964 61 K CB 0.641 33.169 32.500 0.047 0.000 0.925 61 K HN 0.865 nan 8.250 nan 0.000 0.487 62 R N 1.714 122.226 120.500 0.021 0.000 2.146 62 R HA 0.021 4.361 4.340 0.000 0.000 0.206 62 R C -0.328 175.966 176.300 -0.010 0.000 1.049 62 R CA 0.945 57.041 56.100 -0.006 0.000 1.029 62 R CB 0.396 30.678 30.300 -0.030 0.000 0.949 62 R HN 0.505 nan 8.270 nan 0.000 0.471 63 K N 2.466 122.865 120.400 -0.001 0.000 2.716 63 K HA 0.334 4.655 4.320 0.000 0.000 0.249 63 K C -2.705 173.898 176.600 0.005 0.000 1.004 63 K CA -1.424 54.862 56.287 -0.002 0.000 0.968 63 K CB 1.092 33.587 32.500 -0.009 0.000 1.214 63 K HN 0.128 nan 8.250 nan 0.000 0.476 64 P HA 0.375 nan 4.420 nan 0.000 0.278 64 P C -0.260 177.050 177.300 0.017 0.000 1.238 64 P CA -0.722 62.385 63.100 0.012 0.000 0.794 64 P CB 1.033 32.742 31.700 0.016 0.000 0.955 65 L N 2.431 123.663 121.223 0.016 0.000 2.513 65 L HA 0.051 4.391 4.340 0.000 0.000 0.272 65 L C 0.361 177.250 176.870 0.032 0.000 1.187 65 L CA 0.521 55.376 54.840 0.025 0.000 0.895 65 L CB -0.531 41.541 42.059 0.022 0.000 1.147 65 L HN 0.313 nan 8.230 nan 0.000 0.483 66 D N 4.902 125.333 120.400 0.052 0.000 2.558 66 D HA -0.008 4.632 4.640 0.000 0.000 0.221 66 D C 1.082 177.421 176.300 0.065 0.000 1.143 66 D CA 0.163 54.204 54.000 0.068 0.000 1.010 66 D CB 0.029 40.887 40.800 0.098 0.000 1.068 66 D HN 0.681 nan 8.370 nan 0.000 0.511 67 I N 1.911 122.497 120.570 0.026 0.000 2.676 67 I HA -0.086 4.084 4.170 0.000 0.000 0.259 67 I C 1.960 178.110 176.117 0.056 0.000 1.194 67 I CA 0.732 62.015 61.300 -0.029 0.000 1.473 67 I CB 0.205 38.163 38.000 -0.069 0.000 1.096 67 I HN 0.329 nan 8.210 nan 0.000 0.443 68 E N -0.239 120.019 120.200 0.098 0.000 2.150 68 E HA -0.310 4.041 4.350 0.000 0.000 0.193 68 E C 2.088 178.783 176.600 0.159 0.000 0.985 68 E CA 1.103 57.579 56.400 0.126 0.000 0.814 68 E CB -0.207 29.553 29.700 0.100 0.000 0.752 68 E HN 0.671 nan 8.360 nan 0.000 0.466 69 H N 0.005 119.092 119.070 0.028 0.000 2.363 69 H HA -0.058 4.498 4.556 0.000 0.000 0.301 69 H C 2.227 177.546 175.328 -0.015 0.000 1.074 69 H CA 1.178 57.234 56.048 0.012 0.000 1.354 69 H CB 0.164 29.938 29.762 0.020 0.000 1.397 69 H HN 0.188 nan 8.280 nan 0.000 0.516 70 I N 0.095 120.627 120.570 -0.063 0.000 2.127 70 I HA -0.291 3.879 4.170 0.000 0.000 0.241 70 I C 2.674 178.775 176.117 -0.028 0.000 1.075 70 I CA 1.192 62.398 61.300 -0.156 0.000 1.334 70 I CB -0.363 37.511 38.000 -0.211 0.000 1.040 70 I HN 0.191 nan 8.210 nan 0.000 0.405 71 S N 0.026 115.819 115.700 0.155 0.000 2.370 71 S HA -0.190 4.280 4.470 0.000 0.000 0.226 71 S C 2.040 176.746 174.600 0.178 0.000 1.033 71 S CA 1.968 60.358 58.200 0.316 0.000 1.011 71 S CB -0.321 63.114 63.200 0.391 0.000 0.852 71 S HN 0.467 nan 8.310 nan 0.000 0.457 72 T N 1.793 116.407 114.554 0.100 0.000 2.684 72 T HA -0.079 4.271 4.350 0.000 0.000 0.267 72 T C 1.887 176.577 174.700 -0.016 0.000 1.036 72 T CA 1.417 63.555 62.100 0.064 0.000 1.148 72 T CB -0.358 68.578 68.868 0.113 0.000 0.863 72 T HN 0.208 nan 8.240 nan 0.000 0.436 73 V N 1.328 121.144 119.914 -0.164 0.000 2.358 73 V HA -0.082 4.038 4.120 0.000 0.000 0.246 73 V C 2.468 178.510 176.094 -0.086 0.000 1.047 73 V CA 1.367 63.477 62.300 -0.315 0.000 1.035 73 V CB -0.674 30.681 31.823 -0.781 0.000 0.658 73 V HN 0.422 nan 8.190 nan 0.000 0.452 74 L N -0.227 120.967 121.223 -0.049 0.000 2.017 74 L HA -0.185 4.155 4.340 0.000 0.000 0.208 74 L C 2.757 179.727 176.870 0.167 0.000 1.073 74 L CA 1.985 56.852 54.840 0.045 0.000 0.745 74 L CB -0.652 41.418 42.059 0.017 0.000 0.894 74 L HN 0.273 nan 8.230 nan 0.000 0.432 75 R N 0.663 121.271 120.500 0.180 0.000 2.073 75 R HA -0.199 4.141 4.340 0.000 0.000 0.234 75 R C 2.069 178.403 176.300 0.057 0.000 1.134 75 R CA 1.788 57.968 56.100 0.133 0.000 0.952 75 R CB -0.191 30.166 30.300 0.095 0.000 0.850 75 R HN 0.382 nan 8.270 nan 0.000 0.433 76 E N -0.867 119.339 120.200 0.011 0.000 2.265 76 E HA -0.186 4.164 4.350 0.000 0.000 0.196 76 E C 0.786 177.240 176.600 -0.244 0.000 0.996 76 E CA 1.100 57.440 56.400 -0.099 0.000 0.832 76 E CB 0.029 29.653 29.700 -0.126 0.000 0.756 76 E HN 0.583 nan 8.360 nan 0.000 0.491 77 H N -0.200 118.865 119.070 -0.008 0.000 2.505 77 H HA 0.101 4.657 4.556 0.000 0.000 0.289 77 H C -0.514 174.828 175.328 0.024 0.000 1.052 77 H CA -0.150 55.904 56.048 0.011 0.000 1.156 77 H CB 0.429 30.192 29.762 0.002 0.000 1.507 77 H HN 0.002 nan 8.280 nan 0.000 0.548 78 D N 0.554 121.008 120.400 0.090 0.000 2.708 78 D HA -0.160 4.480 4.640 0.000 0.000 0.236 78 D C -0.501 175.862 176.300 0.105 0.000 1.146 78 D CA 0.353 54.401 54.000 0.081 0.000 0.662 78 D CB -1.076 39.750 40.800 0.044 0.000 1.059 78 D HN 0.166 nan 8.370 nan 0.000 0.428 79 V N 1.215 121.217 119.914 0.145 0.000 2.521 79 V HA -0.027 4.093 4.120 0.000 0.000 0.286 79 V C 1.596 177.810 176.094 0.200 0.000 1.034 79 V CA 0.258 62.633 62.300 0.125 0.000 1.045 79 V CB 1.373 33.227 31.823 0.051 0.000 0.974 79 V HN 0.098 nan 8.190 nan 0.000 0.480 80 D N 3.087 123.564 120.400 0.128 0.000 2.240 80 D HA 0.110 4.750 4.640 0.000 0.000 0.206 80 D C 0.196 176.602 176.300 0.176 0.000 0.963 80 D CA 0.775 54.861 54.000 0.142 0.000 0.863 80 D CB 0.758 41.596 40.800 0.064 0.000 0.973 80 D HN 0.333 nan 8.370 nan 0.000 0.501 81 L N 0.882 122.161 121.223 0.092 0.000 2.470 81 L HA 0.298 4.638 4.340 0.000 0.000 0.268 81 L C -1.418 175.421 176.870 -0.052 0.000 0.964 81 L CA -0.677 54.197 54.840 0.055 0.000 0.839 81 L CB 2.357 44.433 42.059 0.028 0.000 1.276 81 L HN -0.364 nan 8.230 nan 0.000 0.403 82 V N 4.124 123.972 119.914 -0.110 0.000 2.407 82 V HA 0.413 4.533 4.120 0.000 0.000 0.278 82 V C -0.414 175.620 176.094 -0.098 0.000 1.037 82 V CA -0.363 61.809 62.300 -0.213 0.000 0.900 82 V CB 1.293 32.866 31.823 -0.418 0.000 0.983 82 V HN 0.880 nan 8.190 nan 0.000 0.459 83 C N 6.535 125.785 119.300 -0.083 0.000 2.281 83 C HA 0.537 4.998 4.460 0.000 0.000 0.323 83 C C 0.195 175.194 174.990 0.014 0.000 1.270 83 C CA -1.043 57.989 59.018 0.024 0.000 1.559 83 C CB 0.093 27.826 27.740 -0.012 0.000 2.239 83 C HN 0.710 nan 8.230 nan 0.000 0.488 84 L N 3.373 124.638 121.223 0.071 0.000 2.319 84 L HA 0.516 4.856 4.340 0.000 0.000 0.280 84 L C 0.598 177.596 176.870 0.214 0.000 1.099 84 L CA 0.171 55.066 54.840 0.092 0.000 0.828 84 L CB 0.528 42.650 42.059 0.104 0.000 1.150 84 L HN 0.829 nan 8.230 nan 0.000 0.442 85 A N 2.612 125.545 122.820 0.187 0.000 3.082 85 A HA 0.576 4.897 4.320 0.000 0.000 0.328 85 A C 0.681 178.368 177.584 0.172 0.000 1.089 85 A CA 0.138 52.301 52.037 0.210 0.000 0.802 85 A CB 0.529 19.593 19.000 0.105 0.000 1.138 85 A HN 0.992 nan 8.150 nan 0.000 0.474 86 G N -0.010 108.895 108.800 0.176 0.000 2.137 86 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 86 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 86 G C -0.064 174.930 174.900 0.156 0.000 1.002 86 G CA 0.253 45.435 45.100 0.137 0.000 0.702 86 G HN 1.248 nan 8.290 nan 0.000 0.515 87 F N 1.734 121.709 119.950 0.042 0.000 2.472 87 F HA 0.649 5.176 4.527 0.000 0.000 0.364 87 F C 0.683 176.500 175.800 0.029 0.000 1.090 87 F CA -0.786 57.228 58.000 0.023 0.000 1.188 87 F CB 0.510 39.517 39.000 0.013 0.000 1.105 87 F HN 0.027 nan 8.300 nan 0.000 0.536 88 M N 6.384 125.722 119.600 -0.438 0.000 2.208 88 M HA 0.320 4.800 4.480 0.000 0.000 0.352 88 M C -0.871 175.180 176.300 -0.416 0.000 1.137 88 M CA 0.042 55.169 55.300 -0.289 0.000 1.091 88 M CB 0.035 32.522 32.600 -0.189 0.000 1.309 88 M HN 0.587 nan 8.290 nan 0.000 0.408 89 S N 1.917 117.455 115.700 -0.270 0.000 2.597 89 S HA 0.600 5.070 4.470 0.000 0.000 0.274 89 S C -0.786 173.822 174.600 0.013 0.000 1.132 89 S CA -0.773 57.332 58.200 -0.159 0.000 0.835 89 S CB 1.964 65.031 63.200 -0.223 0.000 1.092 89 S HN 0.579 nan 8.310 nan 0.000 0.457 90 I N 2.364 122.954 120.570 0.034 0.000 2.304 90 I HA 0.301 4.471 4.170 0.000 0.000 0.291 90 I C -0.452 175.722 176.117 0.095 0.000 1.018 90 I CA -0.470 60.876 61.300 0.076 0.000 1.260 90 I CB 0.580 38.614 38.000 0.057 0.000 1.390 90 I HN 0.407 nan 8.210 nan 0.000 0.475 91 L N 8.405 129.711 121.223 0.140 0.000 2.461 91 L HA 0.235 4.575 4.340 0.000 0.000 0.272 91 L C -1.800 175.153 176.870 0.138 0.000 1.197 91 L CA -1.467 53.454 54.840 0.135 0.000 0.836 91 L CB -0.029 42.157 42.059 0.212 0.000 1.105 91 L HN 0.393 nan 8.230 nan 0.000 0.477 92 P HA 0.061 nan 4.420 nan 0.000 0.276 92 P C 0.305 177.712 177.300 0.179 0.000 1.252 92 P CA -0.488 62.691 63.100 0.132 0.000 0.802 92 P CB 0.789 32.554 31.700 0.109 0.000 1.035 93 E N 1.421 121.696 120.200 0.125 0.000 2.038 93 E HA -0.251 4.100 4.350 0.000 0.000 0.195 93 E C 1.673 178.342 176.600 0.115 0.000 1.000 93 E CA 1.694 58.155 56.400 0.102 0.000 0.803 93 E CB -0.098 29.637 29.700 0.058 0.000 0.750 93 E HN 0.433 nan 8.360 nan 0.000 0.448 94 K N -0.499 119.974 120.400 0.121 0.000 2.063 94 K HA -0.189 4.131 4.320 0.000 0.000 0.208 94 K C 2.242 178.945 176.600 0.172 0.000 1.048 94 K CA 1.523 57.876 56.287 0.110 0.000 0.928 94 K CB -0.401 32.161 32.500 0.104 0.000 0.713 94 K HN 0.078 nan 8.250 nan 0.000 0.442 95 F N 0.906 120.925 119.950 0.116 0.000 2.134 95 F HA -0.188 4.339 4.527 0.000 0.000 0.299 95 F C 1.788 177.741 175.800 0.254 0.000 1.097 95 F CA 1.224 59.351 58.000 0.211 0.000 1.264 95 F CB -0.137 38.975 39.000 0.186 0.000 1.001 95 F HN -0.191 nan 8.300 nan 0.000 0.479 96 V N -0.447 119.650 119.914 0.306 0.000 2.343 96 V HA -0.311 3.809 4.120 0.000 0.000 0.247 96 V C 2.312 178.449 176.094 0.071 0.000 1.051 96 V CA 2.331 64.747 62.300 0.194 0.000 1.036 96 V CB -1.244 30.696 31.823 0.195 0.000 0.654 96 V HN 0.397 nan 8.190 nan 0.000 0.451 97 T N -0.292 114.270 114.554 0.013 0.000 2.674 97 T HA -0.209 4.141 4.350 0.000 0.000 0.265 97 T C 1.716 176.364 174.700 -0.088 0.000 1.039 97 T CA 1.836 63.888 62.100 -0.080 0.000 1.150 97 T CB -0.451 68.370 68.868 -0.079 0.000 0.864 97 T HN 0.450 nan 8.240 nan 0.000 0.427 98 D N 0.036 120.366 120.400 -0.116 0.000 2.133 98 D HA -0.097 4.544 4.640 0.000 0.000 0.195 98 D C 1.049 177.083 176.300 -0.444 0.000 0.997 98 D CA 1.024 54.853 54.000 -0.285 0.000 0.840 98 D CB -0.219 40.375 40.800 -0.343 0.000 0.947 98 D HN 0.585 nan 8.370 nan 0.000 0.452 99 W N 0.634 121.777 121.300 -0.261 0.000 3.325 99 W HA 0.126 4.786 4.660 0.000 0.000 0.370 99 W C 0.667 177.153 176.519 -0.055 0.000 1.169 99 W CA -0.561 56.655 57.345 -0.216 0.000 1.874 99 W CB -0.610 28.604 29.460 -0.410 0.000 1.076 99 W HN 0.014 nan 8.180 nan 0.000 0.684 100 H N 1.436 120.492 119.070 -0.023 0.000 3.140 100 H HA -0.140 4.416 4.556 0.000 0.000 0.316 100 H C 0.831 176.158 175.328 -0.002 0.000 0.986 100 H CA 1.522 57.505 56.048 -0.109 0.000 1.397 100 H CB 0.446 30.044 29.762 -0.273 0.000 1.377 100 H HN 0.282 nan 8.280 nan 0.000 0.585 101 H N 2.455 121.331 119.070 -0.323 0.000 3.642 101 H HA -0.148 4.408 4.556 0.000 0.000 0.185 101 H C 0.444 175.836 175.328 0.107 0.000 0.992 101 H CA 1.552 57.433 56.048 -0.279 0.000 1.216 101 H CB -0.856 28.700 29.762 -0.344 0.000 1.055 101 H HN 0.712 nan 8.280 nan 0.000 0.351 102 K N 0.415 120.990 120.400 0.292 0.000 2.501 102 K HA 0.401 4.722 4.320 0.000 0.000 0.204 102 K C 0.328 177.087 176.600 0.265 0.000 1.067 102 K CA 0.137 56.614 56.287 0.316 0.000 1.060 102 K CB 1.648 34.368 32.500 0.367 0.000 0.873 102 K HN 0.096 nan 8.250 nan 0.000 0.540 103 I N 2.527 123.246 120.570 0.248 0.000 2.509 103 I HA 0.488 4.659 4.170 0.000 0.000 0.293 103 I C -0.219 175.955 176.117 0.095 0.000 1.020 103 I CA -1.341 60.032 61.300 0.123 0.000 1.088 103 I CB 1.650 39.722 38.000 0.121 0.000 1.267 103 I HN -0.031 nan 8.210 nan 0.000 0.430 104 I N 2.045 122.601 120.570 -0.023 0.000 3.145 104 I HA 0.735 4.905 4.170 0.000 0.000 0.313 104 I C -1.318 174.698 176.117 -0.168 0.000 1.122 104 I CA -0.713 60.484 61.300 -0.173 0.000 0.987 104 I CB 2.468 40.318 38.000 -0.251 0.000 1.236 104 I HN 0.581 nan 8.210 nan 0.000 0.453 105 N N 1.696 120.158 118.700 -0.396 0.000 2.494 105 N HA 0.618 5.358 4.740 0.000 0.000 0.270 105 N C -2.020 173.222 175.510 -0.447 0.000 1.285 105 N CA -0.609 52.245 53.050 -0.326 0.000 0.812 105 N CB 2.690 40.991 38.487 -0.310 0.000 1.557 105 N HN 0.865 nan 8.380 nan 0.000 0.487 106 I N 1.203 121.596 120.570 -0.296 0.000 2.474 106 I HA 0.424 4.594 4.170 0.000 0.000 0.294 106 I C -1.209 174.947 176.117 0.065 0.000 1.005 106 I CA -0.622 60.541 61.300 -0.228 0.000 1.113 106 I CB 1.050 38.787 38.000 -0.439 0.000 1.289 106 I HN 0.753 nan 8.210 nan 0.000 0.436 107 H N 7.626 126.719 119.070 0.040 0.000 2.589 107 H HA 0.527 5.083 4.556 0.000 0.000 0.351 107 H C -2.507 172.846 175.328 0.041 0.000 1.074 107 H CA -2.130 53.966 56.048 0.079 0.000 1.203 107 H CB 2.305 32.144 29.762 0.128 0.000 1.558 107 H HN 0.203 nan 8.280 nan 0.000 0.522 108 P HA 0.119 nan 4.420 nan 0.000 0.220 108 P C -1.069 176.138 177.300 -0.156 0.000 1.778 108 P CA 0.008 62.979 63.100 -0.215 0.000 0.912 108 P CB -0.290 31.294 31.700 -0.195 0.000 1.861 109 S N -0.399 115.296 115.700 -0.009 0.000 2.638 109 S HA 0.477 4.947 4.470 0.000 0.000 0.274 109 S C -0.823 173.874 174.600 0.161 0.000 1.157 109 S CA -0.929 57.367 58.200 0.161 0.000 0.826 109 S CB 0.843 64.246 63.200 0.337 0.000 1.139 109 S HN -0.024 nan 8.310 nan 0.000 0.474 110 L N 2.253 123.558 121.223 0.136 0.000 2.356 110 L HA 0.348 4.688 4.340 0.000 0.000 0.282 110 L C -0.238 176.642 176.870 0.018 0.000 1.132 110 L CA -0.428 54.447 54.840 0.058 0.000 0.923 110 L CB -0.139 41.941 42.059 0.036 0.000 1.278 110 L HN 0.538 nan 8.230 nan 0.000 0.436 111 L N 5.401 126.630 121.223 0.009 0.000 2.467 111 L HA 0.116 4.457 4.340 0.000 0.000 0.270 111 L C -0.930 175.888 176.870 -0.086 0.000 1.205 111 L CA -1.008 53.792 54.840 -0.065 0.000 0.828 111 L CB 0.665 42.641 42.059 -0.139 0.000 1.101 111 L HN 0.403 nan 8.230 nan 0.000 0.479 112 P HA 0.064 nan 4.420 nan 0.000 0.257 112 P C 0.044 177.243 177.300 -0.169 0.000 1.281 112 P CA -0.034 62.984 63.100 -0.138 0.000 0.826 112 P CB 0.490 32.120 31.700 -0.118 0.000 1.237 113 S N 0.791 116.353 115.700 -0.230 0.000 2.565 113 S HA 0.290 4.760 4.470 0.000 0.000 0.276 113 S C 0.015 174.444 174.600 -0.285 0.000 1.326 113 S CA -0.035 57.880 58.200 -0.475 0.000 1.045 113 S CB -0.528 62.197 63.200 -0.793 0.000 0.918 113 S HN 0.130 nan 8.310 nan 0.000 0.505 114 F N -0.251 119.724 119.950 0.043 0.000 3.071 114 F HA -0.179 4.348 4.527 0.000 0.000 0.295 114 F C 0.552 176.448 175.800 0.161 0.000 0.919 114 F CA -0.155 57.897 58.000 0.087 0.000 1.050 114 F CB -2.317 36.738 39.000 0.092 0.000 1.040 114 F HN 0.486 nan 8.300 nan 0.000 0.692 115 K N 0.652 121.140 120.400 0.147 0.000 2.494 115 K HA 0.368 4.688 4.320 0.000 0.000 0.273 115 K C 1.149 177.832 176.600 0.138 0.000 0.970 115 K CA 0.879 57.170 56.287 0.006 0.000 0.963 115 K CB 0.093 32.550 32.500 -0.072 0.000 0.913 115 K HN 0.709 nan 8.250 nan 0.000 0.502 116 G N 0.552 109.437 108.800 0.142 0.000 2.627 116 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 116 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 116 G C -1.016 174.019 174.900 0.225 0.000 1.331 116 G CA -0.961 44.238 45.100 0.165 0.000 0.891 116 G HN 0.344 nan 8.290 nan 0.000 0.539 117 L N 1.309 122.610 121.223 0.130 0.000 2.473 117 L HA 0.406 4.746 4.340 0.000 0.000 0.268 117 L C 1.426 178.332 176.870 0.061 0.000 1.215 117 L CA 0.719 55.611 54.840 0.086 0.000 0.823 117 L CB 0.189 42.278 42.059 0.050 0.000 1.099 117 L HN 0.799 nan 8.230 nan 0.000 0.483 118 N N 0.343 119.054 118.700 0.017 0.000 2.783 118 N HA -0.208 4.533 4.740 0.000 0.000 0.247 118 N C 0.776 176.263 175.510 -0.038 0.000 1.089 118 N CA 0.826 53.866 53.050 -0.016 0.000 0.690 118 N CB -0.996 37.485 38.487 -0.010 0.000 0.991 118 N HN 0.806 nan 8.380 nan 0.000 0.552 119 A N -0.111 122.679 122.820 -0.049 0.000 1.969 119 A HA -0.152 4.168 4.320 0.000 0.000 0.218 119 A C 2.126 179.619 177.584 -0.151 0.000 1.169 119 A CA 1.583 53.592 52.037 -0.047 0.000 0.635 119 A CB -0.045 18.881 19.000 -0.123 0.000 0.810 119 A HN 0.437 nan 8.150 nan 0.000 0.445 120 Q N -0.368 119.350 119.800 -0.137 0.000 2.083 120 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 120 Q C 1.977 177.897 176.000 -0.133 0.000 0.969 120 Q CA 1.528 57.252 55.803 -0.132 0.000 0.838 120 Q CB -0.266 28.412 28.738 -0.100 0.000 0.900 120 Q HN 0.835 nan 8.270 nan 0.000 0.436 121 E N 0.828 120.961 120.200 -0.112 0.000 2.077 121 E HA -0.263 4.088 4.350 0.000 0.000 0.193 121 E C 1.972 178.507 176.600 -0.108 0.000 0.989 121 E CA 1.072 57.430 56.400 -0.069 0.000 0.800 121 E CB 0.073 29.740 29.700 -0.054 0.000 0.746 121 E HN 0.405 nan 8.360 nan 0.000 0.452 122 Q N -0.152 119.513 119.800 -0.225 0.000 2.061 122 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 122 Q C 2.190 177.764 176.000 -0.710 0.000 0.984 122 Q CA 1.566 57.151 55.803 -0.365 0.000 0.846 122 Q CB -0.179 28.336 28.738 -0.371 0.000 0.902 122 Q HN 0.369 nan 8.270 nan 0.000 0.421 123 A N 0.028 122.251 122.820 -0.994 0.000 1.877 123 A HA -0.226 4.094 4.320 0.000 0.000 0.216 123 A C 1.884 179.303 177.584 -0.275 0.000 1.186 123 A CA 1.385 52.891 52.037 -0.885 0.000 0.620 123 A CB -0.968 17.735 19.000 -0.495 0.000 0.822 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 Y N 1.033 121.182 120.300 -0.251 0.000 2.097 124 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 124 Y C 2.280 178.118 175.900 -0.103 0.000 1.152 124 Y CA 2.378 60.399 58.100 -0.132 0.000 1.136 124 Y CB -0.085 38.311 38.460 -0.108 0.000 0.975 124 Y HN 0.208 nan 8.280 nan 0.000 0.498 125 K N -0.163 120.199 120.400 -0.064 0.000 2.148 125 K HA -0.099 4.221 4.320 0.000 0.000 0.204 125 K C 2.275 178.805 176.600 -0.117 0.000 1.050 125 K CA 0.994 57.225 56.287 -0.094 0.000 0.942 125 K CB -0.522 31.968 32.500 -0.017 0.000 0.724 125 K HN 0.415 nan 8.250 nan 0.000 0.446 126 A N 0.888 123.648 122.820 -0.099 0.000 2.019 126 A HA -0.024 4.296 4.320 0.000 0.000 0.219 126 A C 1.630 179.201 177.584 -0.022 0.000 1.164 126 A CA 1.629 53.667 52.037 0.001 0.000 0.644 126 A CB -0.653 18.436 19.000 0.148 0.000 0.805 126 A HN 0.456 nan 8.150 nan 0.000 0.449 127 G N -1.075 107.661 108.800 -0.107 0.000 2.147 127 G HA2 -0.116 3.844 3.960 0.000 0.000 0.244 127 G HA3 -0.116 3.844 3.960 0.000 0.000 0.244 127 G C 0.372 175.252 174.900 -0.033 0.000 1.005 127 G CA 0.582 45.614 45.100 -0.112 0.000 0.713 127 G HN 1.760 nan 8.290 nan 0.000 0.515 128 V N -2.801 117.126 119.914 0.022 0.000 2.999 128 V HA 0.648 4.768 4.120 0.000 0.000 0.307 128 V C 1.296 177.411 176.094 0.034 0.000 1.084 128 V CA 0.517 62.857 62.300 0.067 0.000 1.155 128 V CB 1.174 33.095 31.823 0.162 0.000 0.975 128 V HN 0.054 nan 8.190 nan 0.000 0.490 129 K N 2.296 122.720 120.400 0.040 0.000 2.354 129 K HA 0.544 4.864 4.320 0.000 0.000 0.194 129 K C -0.048 176.581 176.600 0.047 0.000 1.038 129 K CA 0.434 56.740 56.287 0.032 0.000 1.052 129 K CB -0.002 32.511 32.500 0.022 0.000 0.861 129 K HN 0.801 nan 8.250 nan 0.000 0.535 130 I N -0.076 120.531 120.570 0.063 0.000 2.619 130 I HA 0.501 4.671 4.170 0.000 0.000 0.292 130 I C -0.679 175.491 176.117 0.087 0.000 1.100 130 I CA -0.988 60.355 61.300 0.071 0.000 1.043 130 I CB 2.224 40.267 38.000 0.072 0.000 1.239 130 I HN -0.103 nan 8.210 nan 0.000 0.420 131 A N 3.722 126.590 122.820 0.080 0.000 2.681 131 A HA 1.068 5.388 4.320 0.000 0.000 0.278 131 A C -0.312 177.307 177.584 0.059 0.000 1.272 131 A CA -0.239 51.853 52.037 0.092 0.000 0.750 131 A CB 1.601 20.652 19.000 0.086 0.000 1.351 131 A HN 1.013 nan 8.150 nan 0.000 0.514 132 G N -2.487 106.343 108.800 0.049 0.000 2.333 132 G HA2 0.556 4.517 3.960 0.000 0.000 0.288 132 G HA3 0.556 4.517 3.960 0.000 0.000 0.288 132 G C -0.602 174.307 174.900 0.014 0.000 1.286 132 G CA 0.282 45.393 45.100 0.018 0.000 0.865 132 G HN 2.384 nan 8.290 nan 0.000 0.506 133 C N -1.689 117.610 119.300 -0.002 0.000 2.971 133 C HA 0.995 5.455 4.460 0.000 0.000 0.310 133 C C -0.035 174.962 174.990 0.012 0.000 1.285 133 C CA -0.534 58.486 59.018 0.004 0.000 1.593 133 C CB 1.227 28.953 27.740 -0.023 0.000 2.076 133 C HN 1.074 nan 8.230 nan 0.000 0.472 134 T N 2.157 116.738 114.554 0.046 0.000 2.881 134 T HA 0.587 4.938 4.350 0.000 0.000 0.290 134 T C -1.035 173.695 174.700 0.050 0.000 1.000 134 T CA -0.212 61.915 62.100 0.046 0.000 0.978 134 T CB 1.412 70.321 68.868 0.068 0.000 0.997 134 T HN 0.815 nan 8.240 nan 0.000 0.443 135 L N 4.709 125.914 121.223 -0.031 0.000 2.295 135 L HA 0.709 5.050 4.340 0.000 0.000 0.285 135 L C -0.573 176.265 176.870 -0.054 0.000 1.035 135 L CA -0.024 54.733 54.840 -0.138 0.000 0.806 135 L CB 0.324 42.245 42.059 -0.230 0.000 1.214 135 L HN 0.926 nan 8.230 nan 0.000 0.426 136 H N 1.493 120.443 119.070 -0.199 0.000 2.996 136 H HA 0.463 5.019 4.556 0.000 0.000 0.368 136 H C -1.567 173.649 175.328 -0.188 0.000 1.185 136 H CA -0.944 55.004 56.048 -0.168 0.000 1.160 136 H CB 0.340 30.041 29.762 -0.102 0.000 1.820 136 H HN 0.430 nan 8.280 nan 0.000 0.547 137 Y N 1.463 121.725 120.300 -0.063 0.000 2.610 137 Y HA 0.194 4.744 4.550 0.000 0.000 0.332 137 Y C 0.403 176.314 175.900 0.019 0.000 1.201 137 Y CA -0.110 57.954 58.100 -0.059 0.000 1.465 137 Y CB 0.664 39.087 38.460 -0.062 0.000 1.283 137 Y HN 0.448 nan 8.280 nan 0.000 0.563 138 V N 5.924 125.972 119.914 0.223 0.000 2.405 138 V HA 0.023 4.143 4.120 0.000 0.000 0.264 138 V C -0.206 176.191 176.094 0.504 0.000 1.048 138 V CA -0.348 62.123 62.300 0.284 0.000 0.966 138 V CB -0.898 31.035 31.823 0.185 0.000 1.015 138 V HN 0.543 nan 8.190 nan 0.000 0.477 139 Y N 2.371 122.791 120.300 0.199 0.000 2.679 139 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 139 Y C 1.289 177.261 175.900 0.120 0.000 1.183 139 Y CA -1.358 56.836 58.100 0.157 0.000 1.290 139 Y CB 0.754 39.293 38.460 0.131 0.000 1.489 139 Y HN 0.432 nan 8.280 nan 0.000 0.583 140 Q N 0.385 120.315 119.800 0.216 0.000 2.124 140 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 140 Q C -0.408 175.666 176.000 0.125 0.000 0.977 140 Q CA 1.488 57.361 55.803 0.117 0.000 0.850 140 Q CB 0.044 28.805 28.738 0.038 0.000 0.901 140 Q HN 0.561 nan 8.270 nan 0.000 0.429 141 E N 0.078 120.360 120.200 0.136 0.000 2.249 141 E HA 0.167 4.517 4.350 0.000 0.000 0.280 141 E C -0.973 175.682 176.600 0.091 0.000 1.016 141 E CA -0.688 55.768 56.400 0.094 0.000 0.830 141 E CB 1.023 30.764 29.700 0.069 0.000 1.081 141 E HN 0.129 nan 8.360 nan 0.000 0.395 142 L N 4.157 125.420 121.223 0.067 0.000 2.513 142 L HA -0.046 4.295 4.340 0.000 0.000 0.272 142 L C -0.152 176.710 176.870 -0.013 0.000 1.187 142 L CA 0.694 55.570 54.840 0.060 0.000 0.895 142 L CB -0.054 42.038 42.059 0.055 0.000 1.147 142 L HN 0.555 nan 8.230 nan 0.000 0.483 143 D N 2.529 122.909 120.400 -0.033 0.000 3.012 143 D HA -0.251 4.389 4.640 0.000 0.000 0.222 143 D C 0.652 176.742 176.300 -0.350 0.000 1.167 143 D CA 1.260 55.081 54.000 -0.298 0.000 0.854 143 D CB -1.114 39.430 40.800 -0.426 0.000 1.107 143 D HN 0.766 nan 8.370 nan 0.000 0.421 144 A N -0.582 122.141 122.820 -0.161 0.000 2.469 144 A HA 0.552 4.872 4.320 0.000 0.000 0.245 144 A C 1.430 178.957 177.584 -0.096 0.000 1.221 144 A CA 0.637 52.600 52.037 -0.123 0.000 0.946 144 A CB 0.478 19.454 19.000 -0.040 0.000 1.049 144 A HN 0.302 nan 8.150 nan 0.000 0.529 145 G N 0.676 109.437 108.800 -0.065 0.000 2.684 145 G HA2 0.432 4.392 3.960 0.000 0.000 0.255 145 G HA3 0.432 4.392 3.960 0.000 0.000 0.255 145 G C -2.793 171.954 174.900 -0.254 0.000 1.219 145 G CA -0.892 44.032 45.100 -0.294 0.000 0.901 145 G HN 0.154 nan 8.290 nan 0.000 0.548 146 P HA 0.214 nan 4.420 nan 0.000 0.275 146 P C -0.195 177.139 177.300 0.057 0.000 1.227 146 P CA -0.133 62.897 63.100 -0.116 0.000 0.781 146 P CB 0.822 32.458 31.700 -0.108 0.000 0.906 147 I N 3.570 124.161 120.570 0.035 0.000 2.416 147 I HA 0.134 4.304 4.170 0.000 0.000 0.288 147 I C 1.458 177.603 176.117 0.046 0.000 1.051 147 I CA 0.098 61.422 61.300 0.040 0.000 1.375 147 I CB 0.661 38.664 38.000 0.005 0.000 1.407 147 I HN 0.365 nan 8.210 nan 0.000 0.516 148 I N 5.080 125.652 120.570 0.005 0.000 2.947 148 I HA 0.188 4.358 4.170 0.000 0.000 0.263 148 I C 0.547 176.650 176.117 -0.023 0.000 1.130 148 I CA 0.692 61.980 61.300 -0.021 0.000 1.448 148 I CB 0.370 38.286 38.000 -0.140 0.000 1.222 148 I HN 0.505 nan 8.210 nan 0.000 0.453 149 M N 0.143 119.720 119.600 -0.038 0.000 2.470 149 M HA 0.396 4.876 4.480 0.000 0.000 0.285 149 M C -1.852 174.429 176.300 -0.031 0.000 1.213 149 M CA -0.359 54.919 55.300 -0.037 0.000 0.901 149 M CB 2.764 35.330 32.600 -0.056 0.000 1.718 149 M HN -0.062 nan 8.290 nan 0.000 0.469 150 Q N 1.519 121.302 119.800 -0.028 0.000 2.397 150 Q HA 0.851 5.191 4.340 0.000 0.000 0.275 150 Q C -1.593 174.362 176.000 -0.075 0.000 1.090 150 Q CA -0.930 54.849 55.803 -0.040 0.000 0.809 150 Q CB 2.830 31.548 28.738 -0.033 0.000 1.362 150 Q HN 0.744 nan 8.270 nan 0.000 0.431 151 A N 0.913 123.686 122.820 -0.078 0.000 2.374 151 A HA 0.861 5.181 4.320 0.000 0.000 0.305 151 A C -1.329 176.201 177.584 -0.091 0.000 1.053 151 A CA -0.464 51.511 52.037 -0.103 0.000 0.726 151 A CB 1.490 20.456 19.000 -0.056 0.000 1.229 151 A HN 0.677 nan 8.150 nan 0.000 0.431 152 A N 1.384 124.129 122.820 -0.126 0.000 2.324 152 A HA 0.806 5.126 4.320 0.000 0.000 0.330 152 A C 0.032 177.632 177.584 0.027 0.000 1.165 152 A CA -0.081 51.932 52.037 -0.040 0.000 0.813 152 A CB 0.854 19.835 19.000 -0.032 0.000 1.197 152 A HN 2.214 nan 8.150 nan 0.000 0.484 153 V N -0.667 119.272 119.914 0.040 0.000 3.001 153 V HA 0.883 5.003 4.120 0.000 0.000 0.314 153 V C -2.967 173.163 176.094 0.060 0.000 1.099 153 V CA -2.406 59.924 62.300 0.051 0.000 0.989 153 V CB 2.082 33.922 31.823 0.028 0.000 1.040 153 V HN 0.759 nan 8.190 nan 0.000 0.434 154 P HA 0.473 nan 4.420 nan 0.000 0.281 154 P C -1.061 176.268 177.300 0.049 0.000 1.264 154 P CA -0.502 62.631 63.100 0.054 0.000 0.824 154 P CB 1.935 33.666 31.700 0.050 0.000 1.092 155 V N 2.617 122.561 119.914 0.050 0.000 2.378 155 V HA 0.287 4.407 4.120 0.000 0.000 0.288 155 V C 0.557 176.680 176.094 0.049 0.000 1.016 155 V CA -0.569 61.766 62.300 0.057 0.000 0.840 155 V CB 0.909 32.767 31.823 0.059 0.000 0.994 155 V HN 0.349 nan 8.190 nan 0.000 0.431 156 L N 3.762 125.017 121.223 0.053 0.000 2.416 156 L HA 0.572 4.912 4.340 0.000 0.000 0.262 156 L C 1.811 178.709 176.870 0.047 0.000 1.093 156 L CA -0.627 54.238 54.840 0.041 0.000 0.801 156 L CB 0.506 42.586 42.059 0.035 0.000 1.191 156 L HN 0.548 nan 8.230 nan 0.000 0.459 157 R N 1.301 121.821 120.500 0.033 0.000 2.117 157 R HA -0.166 4.175 4.340 0.000 0.000 0.243 157 R C 1.637 177.966 176.300 0.048 0.000 1.143 157 R CA 1.965 58.083 56.100 0.030 0.000 0.968 157 R CB 0.014 30.326 30.300 0.019 0.000 0.863 157 R HN 0.846 nan 8.270 nan 0.000 0.444 158 E N 0.505 120.734 120.200 0.047 0.000 2.489 158 E HA -0.033 4.317 4.350 0.000 0.000 0.193 158 E C -0.544 176.096 176.600 0.066 0.000 1.057 158 E CA -0.052 56.377 56.400 0.049 0.000 0.866 158 E CB -0.080 29.637 29.700 0.029 0.000 0.916 158 E HN 0.128 nan 8.360 nan 0.000 0.500 159 D N 2.449 122.909 120.400 0.100 0.000 2.378 159 D HA 0.055 4.695 4.640 0.000 0.000 0.238 159 D C 0.245 176.603 176.300 0.096 0.000 1.180 159 D CA 0.683 54.744 54.000 0.101 0.000 0.895 159 D CB 1.223 42.114 40.800 0.152 0.000 1.192 159 D HN 0.243 nan 8.370 nan 0.000 0.438 160 T N -2.635 111.853 114.554 -0.110 0.000 2.949 160 T HA 0.601 4.951 4.350 0.000 0.000 0.287 160 T C 1.169 175.425 174.700 -0.739 0.000 1.034 160 T CA -0.389 61.454 62.100 -0.429 0.000 1.018 160 T CB 1.604 70.314 68.868 -0.263 0.000 1.135 160 T HN 0.198 nan 8.240 nan 0.000 0.532 161 A N 0.511 122.616 122.820 -1.191 0.000 1.948 161 A HA -0.114 4.207 4.320 0.000 0.000 0.220 161 A C 2.057 179.445 177.584 -0.328 0.000 1.177 161 A CA 1.993 53.593 52.037 -0.727 0.000 0.636 161 A CB -1.076 17.611 19.000 -0.521 0.000 0.815 161 A HN 0.907 nan 8.150 nan 0.000 0.449 162 E N 0.185 120.224 120.200 -0.269 0.000 2.072 162 E HA -0.092 4.259 4.350 0.000 0.000 0.190 162 E C 2.434 178.962 176.600 -0.120 0.000 0.982 162 E CA 1.430 57.736 56.400 -0.156 0.000 0.803 162 E CB -0.316 29.310 29.700 -0.123 0.000 0.755 162 E HN 0.782 nan 8.360 nan 0.000 0.453 163 S N 0.626 116.253 115.700 -0.122 0.000 2.383 163 S HA -0.116 4.354 4.470 0.000 0.000 0.227 163 S C 1.969 176.534 174.600 -0.058 0.000 1.026 163 S CA 0.786 58.941 58.200 -0.075 0.000 0.981 163 S CB -0.375 62.791 63.200 -0.057 0.000 0.818 163 S HN 0.204 nan 8.310 nan 0.000 0.472 164 L N 2.408 123.592 121.223 -0.066 0.000 2.046 164 L HA 0.179 4.519 4.340 0.000 0.000 0.208 164 L C 2.650 179.493 176.870 -0.046 0.000 1.077 164 L CA 1.627 56.450 54.840 -0.028 0.000 0.747 164 L CB -1.425 40.641 42.059 0.012 0.000 0.896 164 L HN 0.325 nan 8.230 nan 0.000 0.432 165 A N -1.079 121.698 122.820 -0.073 0.000 1.892 165 A HA -0.250 4.070 4.320 0.000 0.000 0.218 165 A C 2.391 179.932 177.584 -0.073 0.000 1.188 165 A CA 2.321 54.313 52.037 -0.075 0.000 0.631 165 A CB -1.152 17.798 19.000 -0.083 0.000 0.822 165 A HN 0.564 nan 8.150 nan 0.000 0.447 166 S N -1.062 114.598 115.700 -0.067 0.000 2.382 166 S HA -0.170 4.300 4.470 0.000 0.000 0.228 166 S C 2.061 176.618 174.600 -0.071 0.000 1.027 166 S CA 1.418 59.579 58.200 -0.065 0.000 0.991 166 S CB -0.322 62.850 63.200 -0.047 0.000 0.823 166 S HN 0.645 nan 8.310 nan 0.000 0.469 167 R N 0.691 121.160 120.500 -0.051 0.000 2.092 167 R HA 0.042 4.382 4.340 0.000 0.000 0.231 167 R C 2.080 178.347 176.300 -0.054 0.000 1.119 167 R CA 1.139 57.215 56.100 -0.040 0.000 0.970 167 R CB -0.270 30.021 30.300 -0.015 0.000 0.864 167 R HN 0.385 nan 8.270 nan 0.000 0.440 168 I N 0.439 120.974 120.570 -0.059 0.000 2.286 168 I HA -0.247 3.923 4.170 0.000 0.000 0.245 168 I C 2.141 178.194 176.117 -0.107 0.000 1.104 168 I CA 0.453 61.715 61.300 -0.064 0.000 1.397 168 I CB -0.189 37.778 38.000 -0.055 0.000 1.072 168 I HN 0.226 nan 8.210 nan 0.000 0.417 169 L N 1.428 122.565 121.223 -0.143 0.000 2.046 169 L HA -0.149 4.191 4.340 0.000 0.000 0.208 169 L C 2.589 179.181 176.870 -0.464 0.000 1.077 169 L CA 2.113 56.804 54.840 -0.248 0.000 0.747 169 L CB -0.995 40.938 42.059 -0.209 0.000 0.896 169 L HN 0.199 nan 8.230 nan 0.000 0.432 170 A N -0.445 122.180 122.820 -0.325 0.000 1.917 170 A HA -0.205 4.115 4.320 0.000 0.000 0.219 170 A C 2.432 179.926 177.584 -0.150 0.000 1.182 170 A CA 2.247 54.134 52.037 -0.249 0.000 0.633 170 A CB -1.164 17.782 19.000 -0.091 0.000 0.819 170 A HN 0.608 nan 8.150 nan 0.000 0.448 171 A N -0.624 122.133 122.820 -0.106 0.000 1.930 171 A HA -0.057 4.263 4.320 0.000 0.000 0.215 171 A C 1.865 179.430 177.584 -0.031 0.000 1.176 171 A CA 1.281 53.292 52.037 -0.044 0.000 0.632 171 A CB -0.435 18.547 19.000 -0.031 0.000 0.819 171 A HN 0.625 nan 8.150 nan 0.000 0.445 172 E N -0.460 119.701 120.200 -0.066 0.000 2.118 172 E HA -0.248 4.102 4.350 0.000 0.000 0.195 172 E C 1.663 178.336 176.600 0.121 0.000 0.992 172 E CA 1.513 57.915 56.400 0.004 0.000 0.804 172 E CB -0.428 29.269 29.700 -0.005 0.000 0.741 172 E HN 0.849 nan 8.360 nan 0.000 0.458 173 H N -0.536 118.555 119.070 0.036 0.000 2.457 173 H HA -0.083 4.473 4.556 0.000 0.000 0.297 173 H C 2.012 177.342 175.328 0.002 0.000 1.092 173 H CA 0.731 56.790 56.048 0.018 0.000 1.309 173 H CB 0.326 30.085 29.762 -0.005 0.000 1.382 173 H HN 0.005 nan 8.280 nan 0.000 0.535 174 V N -0.669 119.316 119.914 0.119 0.000 2.575 174 V HA -0.182 3.938 4.120 0.000 0.000 0.242 174 V C 2.518 178.642 176.094 0.050 0.000 1.045 174 V CA 1.048 63.383 62.300 0.057 0.000 1.065 174 V CB 0.088 31.934 31.823 0.038 0.000 0.717 174 V HN 0.599 nan 8.190 nan 0.000 0.467 175 C N -0.727 118.606 119.300 0.055 0.000 2.476 175 C HA -0.156 4.304 4.460 0.000 0.000 0.278 175 C C 2.645 177.688 174.990 0.088 0.000 1.274 175 C CA 0.876 59.916 59.018 0.035 0.000 1.713 175 C CB -0.804 26.933 27.740 -0.004 0.000 2.039 175 C HN 0.626 nan 8.230 nan 0.000 0.484 176 Y N 2.510 122.814 120.300 0.005 0.000 2.097 176 Y HA 0.021 4.571 4.550 0.000 0.000 0.282 176 Y C -0.325 175.591 175.900 0.026 0.000 1.152 176 Y CA 1.887 59.993 58.100 0.010 0.000 1.136 176 Y CB -1.826 36.645 38.460 0.018 0.000 0.975 176 Y HN 0.325 nan 8.280 nan 0.000 0.498 177 P HA -0.145 nan 4.420 nan 0.000 0.217 177 P C 1.459 178.857 177.300 0.163 0.000 1.151 177 P CA 2.090 65.228 63.100 0.063 0.000 0.828 177 P CB -0.083 31.449 31.700 -0.281 0.000 0.788 178 K N -0.068 120.385 120.400 0.089 0.000 2.063 178 K HA -0.107 4.213 4.320 0.000 0.000 0.208 178 K C 2.233 178.890 176.600 0.094 0.000 1.048 178 K CA 1.852 58.185 56.287 0.076 0.000 0.928 178 K CB -1.075 31.441 32.500 0.026 0.000 0.713 178 K HN 0.057 nan 8.250 nan 0.000 0.442 179 G N 0.205 109.063 108.800 0.096 0.000 2.421 179 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 179 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 179 G C 1.466 176.421 174.900 0.091 0.000 1.171 179 G CA 1.013 46.151 45.100 0.064 0.000 0.775 179 G HN 0.211 nan 8.290 nan 0.000 0.543 180 V N 1.023 121.046 119.914 0.182 0.000 2.407 180 V HA -0.154 3.966 4.120 0.000 0.000 0.248 180 V C 2.657 178.789 176.094 0.064 0.000 1.055 180 V CA 2.271 64.650 62.300 0.133 0.000 1.049 180 V CB -0.395 31.543 31.823 0.192 0.000 0.662 180 V HN 0.508 nan 8.190 nan 0.000 0.455 181 K N 0.229 120.732 120.400 0.172 0.000 2.063 181 K HA -0.167 4.153 4.320 0.000 0.000 0.208 181 K C 2.046 178.670 176.600 0.040 0.000 1.048 181 K CA 1.665 58.018 56.287 0.109 0.000 0.928 181 K CB -0.292 32.337 32.500 0.215 0.000 0.713 181 K HN 0.401 nan 8.250 nan 0.000 0.442 182 L N 0.670 121.919 121.223 0.043 0.000 2.093 182 L HA -0.136 4.204 4.340 0.000 0.000 0.208 182 L C 2.333 179.212 176.870 0.014 0.000 1.085 182 L CA 0.995 55.848 54.840 0.021 0.000 0.755 182 L CB -0.289 41.779 42.059 0.014 0.000 0.904 182 L HN 0.242 nan 8.230 nan 0.000 0.435 183 I N -0.289 120.289 120.570 0.013 0.000 2.315 183 I HA -0.256 3.914 4.170 0.000 0.000 0.248 183 I C 2.719 178.833 176.117 -0.006 0.000 1.117 183 I CA 1.121 62.431 61.300 0.015 0.000 1.404 183 I CB -0.423 37.588 38.000 0.017 0.000 1.071 183 I HN 0.194 nan 8.210 nan 0.000 0.419 184 A N 0.695 123.492 122.820 -0.038 0.000 1.968 184 A HA -0.190 4.130 4.320 0.000 0.000 0.217 184 A C 2.100 179.660 177.584 -0.039 0.000 1.169 184 A CA 1.221 53.219 52.037 -0.065 0.000 0.638 184 A CB -0.514 18.402 19.000 -0.140 0.000 0.812 184 A HN 0.640 nan 8.150 nan 0.000 0.446 185 Q N -1.308 118.479 119.800 -0.022 0.000 2.212 185 Q HA 0.129 4.470 4.340 0.000 0.000 0.213 185 Q C -0.594 175.404 176.000 -0.004 0.000 0.874 185 Q CA 0.406 56.203 55.803 -0.011 0.000 0.965 185 Q CB -0.122 28.615 28.738 -0.003 0.000 1.074 185 Q HN 0.435 nan 8.270 nan 0.000 0.473 186 D N 0.915 121.314 120.400 -0.002 0.000 2.981 186 D HA -0.145 4.495 4.640 0.000 0.000 0.223 186 D C -0.069 176.234 176.300 0.006 0.000 1.151 186 D CA 0.874 54.875 54.000 0.002 0.000 0.827 186 D CB -0.410 40.388 40.800 -0.003 0.000 1.101 186 D HN 0.542 nan 8.370 nan 0.000 0.426 187 K N -0.312 120.094 120.400 0.010 0.000 2.358 187 K HA 0.160 4.480 4.320 0.000 0.000 0.197 187 K C 0.692 177.304 176.600 0.021 0.000 1.025 187 K CA -0.135 56.159 56.287 0.011 0.000 1.104 187 K CB 1.159 33.663 32.500 0.007 0.000 0.855 187 K HN 0.136 nan 8.250 nan 0.000 0.531 188 I N 1.624 122.214 120.570 0.034 0.000 2.392 188 I HA 0.268 4.438 4.170 0.000 0.000 0.295 188 I C -0.364 175.789 176.117 0.059 0.000 0.985 188 I CA -0.604 60.732 61.300 0.060 0.000 1.221 188 I CB 1.362 39.418 38.000 0.092 0.000 1.366 188 I HN -0.069 nan 8.210 nan 0.000 0.467 189 K N 6.244 126.678 120.400 0.058 0.000 2.581 189 K HA 0.414 4.734 4.320 0.000 0.000 0.249 189 K C -1.620 174.995 176.600 0.025 0.000 0.966 189 K CA -0.647 55.654 56.287 0.022 0.000 0.811 189 K CB 2.291 34.798 32.500 0.012 0.000 1.223 189 K HN 0.525 nan 8.250 nan 0.000 0.438 190 L N 4.828 126.040 121.223 -0.019 0.000 2.367 190 L HA 0.343 4.683 4.340 0.000 0.000 0.275 190 L C -0.748 176.120 176.870 -0.004 0.000 1.129 190 L CA -0.082 54.749 54.840 -0.015 0.000 0.839 190 L CB 0.597 42.616 42.059 -0.067 0.000 1.133 190 L HN 0.755 nan 8.230 nan 0.000 0.453 191 C N 2.868 122.180 119.300 0.020 0.000 2.328 191 C HA 0.419 4.879 4.460 0.000 0.000 0.378 191 C C 1.937 176.943 174.990 0.027 0.000 1.249 191 C CA 0.173 59.203 59.018 0.019 0.000 2.204 191 C CB 1.057 28.812 27.740 0.024 0.000 2.218 191 C HN 1.004 nan 8.230 nan 0.000 0.564 192 D N 0.503 120.916 120.400 0.022 0.000 2.144 192 D HA -0.175 4.465 4.640 0.000 0.000 0.199 192 D C 1.150 177.470 176.300 0.034 0.000 0.984 192 D CA 1.624 55.640 54.000 0.026 0.000 0.834 192 D CB -0.620 40.191 40.800 0.018 0.000 0.955 192 D HN 0.883 nan 8.370 nan 0.000 0.465 193 D N -2.016 118.403 120.400 0.031 0.000 2.358 193 D HA 0.287 4.927 4.640 0.000 0.000 0.241 193 D C 1.650 177.976 176.300 0.043 0.000 1.094 193 D CA 0.959 54.979 54.000 0.033 0.000 0.907 193 D CB -0.463 40.352 40.800 0.026 0.000 0.893 193 D HN 0.760 nan 8.370 nan 0.000 0.528 194 G N -0.260 108.573 108.800 0.055 0.000 2.184 194 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 194 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 194 G C 0.516 175.447 174.900 0.050 0.000 0.975 194 G CA 0.784 45.927 45.100 0.072 0.000 0.642 194 G HN 0.851 nan 8.290 nan 0.000 0.536 195 T N -2.019 112.560 114.554 0.041 0.000 2.902 195 T HA 0.722 5.072 4.350 0.000 0.000 0.280 195 T C 0.110 174.840 174.700 0.050 0.000 0.992 195 T CA -0.294 61.830 62.100 0.039 0.000 1.015 195 T CB 2.688 71.577 68.868 0.034 0.000 1.044 195 T HN 0.757 nan 8.240 nan 0.000 0.520 196 V N 1.766 121.720 119.914 0.066 0.000 2.547 196 V HA 0.667 4.787 4.120 0.000 0.000 0.299 196 V C -0.333 175.802 176.094 0.068 0.000 1.040 196 V CA -0.669 61.684 62.300 0.088 0.000 0.913 196 V CB 1.533 33.451 31.823 0.157 0.000 0.992 196 V HN 0.966 nan 8.190 nan 0.000 0.449 197 Q N 1.303 121.140 119.800 0.061 0.000 2.416 197 Q HA 0.530 4.870 4.340 0.000 0.000 0.281 197 Q C -1.204 174.819 176.000 0.038 0.000 1.067 197 Q CA -0.270 55.560 55.803 0.046 0.000 0.809 197 Q CB 2.080 30.842 28.738 0.039 0.000 1.418 197 Q HN 0.888 nan 8.270 nan 0.000 0.411 198 C N 1.460 120.776 119.300 0.026 0.000 2.330 198 C HA 0.561 5.021 4.460 0.000 0.000 0.344 198 C C 1.629 176.627 174.990 0.014 0.000 1.273 198 C CA 0.389 59.416 59.018 0.015 0.000 1.879 198 C CB -0.122 27.615 27.740 -0.004 0.000 2.376 198 C HN 0.956 nan 8.230 nan 0.000 0.534 199 T N 2.275 116.836 114.554 0.012 0.000 3.100 199 T HA 0.257 4.607 4.350 0.000 0.000 0.253 199 T C 0.818 175.522 174.700 0.007 0.000 1.118 199 T CA 0.505 62.611 62.100 0.010 0.000 1.058 199 T CB 0.000 68.873 68.868 0.008 0.000 0.953 199 T HN 0.874 nan 8.240 nan 0.000 0.515 200 G N 0.199 109.001 108.800 0.003 0.000 2.601 200 G HA2 0.447 4.407 3.960 0.000 0.000 0.317 200 G HA3 0.447 4.407 3.960 0.000 0.000 0.317 200 G C 0.291 175.188 174.900 -0.004 0.000 1.246 200 G CA -0.696 44.404 45.100 0.000 0.000 1.012 200 G HN 0.211 nan 8.290 nan 0.000 0.494 201 E N -0.439 119.758 120.200 -0.005 0.000 2.160 201 E HA -0.103 4.247 4.350 0.000 0.000 0.195 201 E C 0.039 176.624 176.600 -0.026 0.000 0.991 201 E CA 0.897 57.293 56.400 -0.007 0.000 0.810 201 E CB -0.020 29.678 29.700 -0.002 0.000 0.742 201 E HN 0.525 nan 8.360 nan 0.000 0.466 202 D N 0.879 121.257 120.400 -0.038 0.000 2.378 202 D HA 0.063 4.703 4.640 0.000 0.000 0.238 202 D C 0.014 176.237 176.300 -0.129 0.000 1.180 202 D CA 0.456 54.412 54.000 -0.073 0.000 0.895 202 D CB 0.495 41.261 40.800 -0.058 0.000 1.192 202 D HN -0.139 nan 8.370 nan 0.000 0.438 203 E N -0.081 119.975 120.200 -0.241 0.000 2.212 203 E HA 0.359 4.709 4.350 0.000 0.000 0.270 203 E C 0.080 176.431 176.600 -0.414 0.000 0.956 203 E CA -0.498 55.624 56.400 -0.463 0.000 0.825 203 E CB 1.377 30.472 29.700 -1.008 0.000 1.167 203 E HN 0.330 nan 8.360 nan 0.000 0.400 204 L N 2.013 123.024 121.223 -0.352 0.000 2.607 204 L HA 0.273 4.613 4.340 0.000 0.000 0.228 204 L C -0.084 176.724 176.870 -0.104 0.000 1.123 204 L CA -0.151 54.594 54.840 -0.158 0.000 0.890 204 L CB -0.290 41.748 42.059 -0.035 0.000 1.103 204 L HN 0.383 nan 8.230 nan 0.000 0.468 205 F N -0.350 119.568 119.950 -0.054 0.000 2.492 205 F HA 0.761 5.288 4.527 0.000 0.000 0.327 205 F C -0.751 174.944 175.800 -0.176 0.000 1.079 205 F CA -1.519 56.386 58.000 -0.159 0.000 0.967 205 F CB 0.756 39.643 39.000 -0.189 0.000 1.169 205 F HN -0.306 nan 8.300 nan 0.000 0.472 206 L N 3.218 124.391 121.223 -0.084 0.000 2.409 206 L HA 0.474 4.814 4.340 0.000 0.000 0.272 206 L C -1.460 175.258 176.870 -0.254 0.000 0.980 206 L CA -0.541 54.261 54.840 -0.064 0.000 0.826 206 L CB 2.056 44.094 42.059 -0.034 0.000 1.268 206 L HN 0.584 nan 8.230 nan 0.000 0.407 207 F N 2.315 122.356 119.950 0.151 0.000 2.313 207 F HA 0.378 4.905 4.527 0.000 0.000 0.369 207 F C 0.263 176.102 175.800 0.064 0.000 1.109 207 F CA -0.605 57.451 58.000 0.093 0.000 1.132 207 F CB 1.060 40.111 39.000 0.084 0.000 1.291 207 F HN 0.350 nan 8.300 nan 0.000 0.496 208 Q N 3.778 123.672 119.800 0.158 0.000 2.368 208 Q HA 0.325 4.666 4.340 0.000 0.000 0.256 208 Q C -0.516 175.542 176.000 0.096 0.000 0.980 208 Q CA -0.347 55.518 55.803 0.104 0.000 0.887 208 Q CB 1.924 30.694 28.738 0.053 0.000 1.221 208 Q HN 0.682 nan 8.270 nan 0.000 0.458 209 E N 1.129 121.382 120.200 0.088 0.000 2.202 209 E HA 0.683 5.033 4.350 0.000 0.000 0.272 209 E C 0.077 176.704 176.600 0.045 0.000 0.951 209 E CA -0.282 56.158 56.400 0.067 0.000 0.813 209 E CB 1.217 30.955 29.700 0.064 0.000 1.151 209 E HN 0.718 nan 8.360 nan 0.000 0.398 210 N N 0.000 118.722 118.700 0.037 0.000 1.763 210 N HA 0.000 4.740 4.740 0.000 0.000 0.220 210 N CA 0.000 53.066 53.050 0.027 0.000 0.885 210 N CB 0.000 38.500 38.487 0.022 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667