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 1fnt_1_W DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QGHIGAYLIV DATA SEQUENCE AGVDPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLRNY LTPNVREEKQ DATA SEQUENCE KSYKFPRGTT AVLKESIVNI CD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.015 0.000 1.109 1 T CA 0.000 62.113 62.100 0.022 0.000 1.349 1 T CB 0.000 68.880 68.868 0.020 0.000 0.612 2 T N 4.524 119.094 114.554 0.026 0.000 3.578 2 T HA 0.595 4.945 4.350 -0.000 0.000 0.329 2 T C -0.353 174.372 174.700 0.041 0.000 0.913 2 T CA -0.717 61.400 62.100 0.028 0.000 1.029 2 T CB 0.450 69.337 68.868 0.031 0.000 1.045 2 T HN 1.082 nan 8.240 nan 0.000 0.460 3 I N 0.914 121.510 120.570 0.043 0.000 3.074 3 I HA 0.988 5.158 4.170 -0.000 0.000 0.310 3 I C -1.006 175.146 176.117 0.058 0.000 1.153 3 I CA -1.421 59.913 61.300 0.055 0.000 0.993 3 I CB 2.334 40.373 38.000 0.065 0.000 1.237 3 I HN 0.429 nan 8.210 nan 0.000 0.443 4 V N 0.014 119.968 119.914 0.065 0.000 3.226 4 V HA 1.055 5.175 4.120 -0.000 0.000 0.304 4 V C -0.572 175.570 176.094 0.079 0.000 1.336 4 V CA -0.131 62.213 62.300 0.074 0.000 1.066 4 V CB 1.326 33.197 31.823 0.080 0.000 1.087 4 V HN 1.340 nan 8.190 nan 0.000 0.451 5 G N -0.135 108.720 108.800 0.092 0.000 2.759 5 G HA2 0.766 4.726 3.960 -0.000 0.000 0.297 5 G HA3 0.766 4.726 3.960 -0.000 0.000 0.297 5 G C -1.287 173.694 174.900 0.135 0.000 1.434 5 G CA -0.054 45.104 45.100 0.097 0.000 0.980 5 G HN 1.998 nan 8.290 nan 0.000 0.531 6 V N -0.743 119.272 119.914 0.168 0.000 2.610 6 V HA 0.707 4.827 4.120 -0.000 0.000 0.298 6 V C -0.488 175.786 176.094 0.299 0.000 1.067 6 V CA -1.484 60.970 62.300 0.257 0.000 0.894 6 V CB 1.153 33.148 31.823 0.286 0.000 1.015 6 V HN 1.023 nan 8.190 nan 0.000 0.432 7 K N 4.232 124.811 120.400 0.297 0.000 2.143 7 K HA 0.801 5.121 4.320 -0.000 0.000 0.272 7 K C -0.499 176.296 176.600 0.325 0.000 1.001 7 K CA -0.523 55.902 56.287 0.230 0.000 0.915 7 K CB 1.445 33.992 32.500 0.079 0.000 1.047 7 K HN 0.682 nan 8.250 nan 0.000 0.458 8 F N -0.146 119.866 119.950 0.103 0.000 2.561 8 F HA 0.340 4.867 4.527 -0.000 0.000 0.384 8 F C 1.499 177.313 175.800 0.024 0.000 1.131 8 F CA -1.315 56.718 58.000 0.055 0.000 1.133 8 F CB -0.193 38.818 39.000 0.019 0.000 1.506 8 F HN 0.654 nan 8.300 nan 0.000 0.499 9 N N -0.286 118.522 118.700 0.179 0.000 2.272 9 N HA -0.218 4.522 4.740 -0.000 0.000 0.185 9 N C 0.051 175.503 175.510 -0.098 0.000 1.014 9 N CA 1.735 54.803 53.050 0.030 0.000 0.870 9 N CB -0.402 38.132 38.487 0.079 0.000 0.975 9 N HN 0.681 nan 8.380 nan 0.000 0.433 10 N N -0.398 118.131 118.700 -0.285 0.000 2.588 10 N HA 0.309 5.049 4.740 -0.000 0.000 0.298 10 N C -0.442 174.647 175.510 -0.702 0.000 1.718 10 N CA 0.130 52.990 53.050 -0.315 0.000 0.888 10 N CB 1.101 39.581 38.487 -0.012 0.000 1.389 10 N HN 0.463 nan 8.380 nan 0.000 0.491 11 G N -1.001 107.134 108.800 -1.107 0.000 2.491 11 G HA2 0.322 4.282 3.960 -0.000 0.000 0.183 11 G HA3 0.322 4.282 3.960 -0.000 0.000 0.183 11 G C -1.989 172.466 174.900 -0.742 0.000 1.221 11 G CA 0.092 44.658 45.100 -0.889 0.000 0.996 11 G HN 0.471 nan 8.290 nan 0.000 0.474 12 V N -1.213 118.540 119.914 -0.267 0.000 3.108 12 V HA 0.683 4.803 4.120 -0.000 0.000 0.287 12 V C -1.566 174.660 176.094 0.219 0.000 1.436 12 V CA -0.011 62.331 62.300 0.071 0.000 1.001 12 V CB 1.684 33.508 31.823 0.001 0.000 1.141 12 V HN 1.956 nan 8.190 nan 0.000 0.443 13 V N 7.094 127.139 119.914 0.218 0.000 2.638 13 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 13 V C -0.819 175.318 176.094 0.071 0.000 1.052 13 V CA -0.405 61.963 62.300 0.113 0.000 0.885 13 V CB 1.784 33.650 31.823 0.071 0.000 0.999 13 V HN 0.838 nan 8.190 nan 0.000 0.424 14 I N 4.648 125.237 120.570 0.033 0.000 2.569 14 I HA 0.996 5.166 4.170 -0.000 0.000 0.296 14 I C -0.236 175.895 176.117 0.024 0.000 1.028 14 I CA -0.843 60.484 61.300 0.047 0.000 1.082 14 I CB 1.874 39.918 38.000 0.074 0.000 1.264 14 I HN 0.746 nan 8.210 nan 0.000 0.429 15 A N 3.845 126.686 122.820 0.036 0.000 2.539 15 A HA 1.011 5.331 4.320 -0.000 0.000 0.296 15 A C -1.081 176.533 177.584 0.051 0.000 1.073 15 A CA -0.521 51.534 52.037 0.031 0.000 0.700 15 A CB 2.005 21.010 19.000 0.008 0.000 1.296 15 A HN 1.271 nan 8.150 nan 0.000 0.405 16 A N 1.283 124.136 122.820 0.055 0.000 2.574 16 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 16 A C -0.457 177.160 177.584 0.055 0.000 1.062 16 A CA -0.256 51.814 52.037 0.055 0.000 0.686 16 A CB 0.776 19.808 19.000 0.053 0.000 1.285 16 A HN 1.046 nan 8.150 nan 0.000 0.403 17 D N 0.526 120.955 120.400 0.049 0.000 2.169 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.253 17 D C 0.770 177.092 176.300 0.037 0.000 1.257 17 D CA 0.949 54.974 54.000 0.041 0.000 0.976 17 D CB 0.109 40.926 40.800 0.028 0.000 1.195 17 D HN 0.778 nan 8.370 nan 0.000 0.534 18 T N -4.865 109.704 114.554 0.025 0.000 3.209 18 T HA 0.154 4.504 4.350 -0.000 0.000 0.295 18 T C 0.562 175.272 174.700 0.016 0.000 0.977 18 T CA -0.689 61.426 62.100 0.025 0.000 0.922 18 T CB 0.201 69.085 68.868 0.027 0.000 1.152 18 T HN 0.472 nan 8.240 nan 0.000 0.527 19 R N 1.129 121.633 120.500 0.008 0.000 2.407 19 R HA 0.659 4.999 4.340 -0.000 0.000 0.303 19 R C -1.188 175.119 176.300 0.011 0.000 0.981 19 R CA -0.319 55.782 56.100 0.002 0.000 0.905 19 R CB 1.360 31.651 30.300 -0.016 0.000 1.099 19 R HN 0.145 nan 8.270 nan 0.000 0.459 20 S N 2.537 118.245 115.700 0.013 0.000 2.552 20 S HA 0.252 4.722 4.470 -0.000 0.000 0.314 20 S C 0.214 174.822 174.600 0.013 0.000 1.099 20 S CA -0.579 57.633 58.200 0.020 0.000 1.070 20 S CB 1.177 64.394 63.200 0.028 0.000 0.998 20 S HN 0.766 nan 8.310 nan 0.000 0.474 21 T N 2.099 116.660 114.554 0.012 0.000 3.225 21 T HA 0.535 4.885 4.350 -0.000 0.000 0.347 21 T C -0.097 174.610 174.700 0.011 0.000 1.254 21 T CA 0.082 62.186 62.100 0.007 0.000 0.950 21 T CB 0.212 69.082 68.868 0.004 0.000 1.873 21 T HN 0.598 nan 8.240 nan 0.000 0.563 22 Q N -0.526 119.279 119.800 0.009 0.000 4.134 22 Q HA 0.388 4.728 4.340 -0.000 0.000 0.123 22 Q C -0.052 175.952 176.000 0.008 0.000 0.849 22 Q CA 1.361 57.171 55.803 0.011 0.000 0.968 22 Q CB -0.385 28.359 28.738 0.010 0.000 1.499 22 Q HN 1.678 nan 8.270 nan 0.000 0.531 23 G N 2.601 111.406 108.800 0.008 0.000 2.531 23 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.274 23 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.274 23 G C -1.598 173.304 174.900 0.002 0.000 1.159 23 G CA 0.081 45.185 45.100 0.006 0.000 0.969 23 G HN 0.558 nan 8.290 nan 0.000 0.554 24 P HA 0.297 nan 4.420 nan 0.000 0.249 24 P C 0.468 177.765 177.300 -0.004 0.000 1.229 24 P CA 0.390 63.489 63.100 -0.002 0.000 0.788 24 P CB 0.240 31.939 31.700 -0.002 0.000 1.072 25 I N 0.581 121.150 120.570 -0.002 0.000 2.488 25 I HA 0.148 4.318 4.170 -0.000 0.000 0.299 25 I C 0.486 176.601 176.117 -0.003 0.000 0.984 25 I CA -1.181 60.117 61.300 -0.003 0.000 1.250 25 I CB 1.923 39.922 38.000 -0.002 0.000 1.389 25 I HN -0.329 nan 8.210 nan 0.000 0.488 26 V N 5.954 125.864 119.914 -0.006 0.000 2.372 26 V HA 0.237 4.357 4.120 -0.000 0.000 0.261 26 V C 1.188 177.281 176.094 -0.001 0.000 1.055 26 V CA -0.130 62.167 62.300 -0.006 0.000 0.930 26 V CB 0.541 32.356 31.823 -0.013 0.000 1.031 26 V HN 1.004 nan 8.190 nan 0.000 0.479 27 A N 3.741 126.563 122.820 0.004 0.000 1.855 27 A HA 0.029 4.349 4.320 -0.000 0.000 0.213 27 A C 0.974 178.564 177.584 0.010 0.000 1.195 27 A CA 0.952 52.994 52.037 0.008 0.000 0.610 27 A CB 0.006 19.013 19.000 0.012 0.000 0.837 27 A HN 0.680 nan 8.150 nan 0.000 0.444 28 D N -1.531 118.876 120.400 0.011 0.000 2.593 28 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 28 D C 0.233 176.539 176.300 0.009 0.000 1.140 28 D CA -0.372 53.636 54.000 0.014 0.000 0.855 28 D CB 1.476 42.289 40.800 0.023 0.000 1.267 28 D HN 0.085 nan 8.370 nan 0.000 0.532 29 K N 1.630 122.033 120.400 0.006 0.000 2.366 29 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 29 K C 0.091 176.694 176.600 0.006 0.000 1.044 29 K CA 0.440 56.727 56.287 -0.000 0.000 0.973 29 K CB 0.255 32.752 32.500 -0.005 0.000 0.767 29 K HN 0.327 nan 8.250 nan 0.000 0.475 30 N N 0.351 119.060 118.700 0.015 0.000 2.607 30 N HA 0.112 4.852 4.740 -0.000 0.000 0.271 30 N C -1.832 173.699 175.510 0.036 0.000 1.142 30 N CA -0.379 52.685 53.050 0.024 0.000 0.810 30 N CB 1.434 39.935 38.487 0.024 0.000 1.306 30 N HN 0.027 nan 8.380 nan 0.000 0.536 31 C N 2.332 121.656 119.300 0.039 0.000 2.614 31 C HA 0.844 5.304 4.460 -0.000 0.000 0.320 31 C C -0.254 174.767 174.990 0.052 0.000 1.200 31 C CA -0.197 58.850 59.018 0.047 0.000 1.700 31 C CB 0.638 28.404 27.740 0.043 0.000 2.275 31 C HN 0.681 nan 8.230 nan 0.000 0.492 32 A N 4.420 127.271 122.820 0.052 0.000 2.412 32 A HA 0.440 4.760 4.320 -0.000 0.000 0.334 32 A C 0.664 178.184 177.584 -0.106 0.000 1.419 32 A CA -0.435 51.626 52.037 0.040 0.000 0.930 32 A CB -0.003 19.065 19.000 0.113 0.000 1.149 32 A HN 0.969 nan 8.150 nan 0.000 0.515 33 K N 1.039 121.385 120.400 -0.091 0.000 2.555 33 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 33 K C -0.428 175.933 176.600 -0.400 0.000 1.032 33 K CA 0.396 56.579 56.287 -0.173 0.000 1.004 33 K CB -0.155 32.341 32.500 -0.006 0.000 0.804 33 K HN 0.458 nan 8.250 nan 0.000 0.496 34 L N 2.459 123.505 121.223 -0.296 0.000 2.255 34 L HA 0.150 4.489 4.340 -0.000 0.000 0.289 34 L C -0.163 176.562 176.870 -0.242 0.000 1.046 34 L CA -0.028 54.731 54.840 -0.135 0.000 0.816 34 L CB 0.323 42.452 42.059 0.118 0.000 1.197 34 L HN 0.126 nan 8.230 nan 0.000 0.427 35 H N 2.810 121.947 119.070 0.113 0.000 2.621 35 H HA 0.469 5.025 4.556 -0.000 0.000 0.360 35 H C -0.527 174.647 175.328 -0.256 0.000 1.163 35 H CA -1.017 54.992 56.048 -0.065 0.000 1.194 35 H CB 1.988 31.701 29.762 -0.082 0.000 1.649 35 H HN 0.384 nan 8.280 nan 0.000 0.532 36 R N 2.153 122.326 120.500 -0.545 0.000 2.207 36 R HA 0.241 4.581 4.340 -0.000 0.000 0.334 36 R C 0.333 176.279 176.300 -0.590 0.000 1.013 36 R CA -0.245 55.164 56.100 -1.152 0.000 0.858 36 R CB 0.420 29.807 30.300 -1.522 0.000 1.094 36 R HN 0.647 nan 8.270 nan 0.000 0.457 37 I N 1.030 121.307 120.570 -0.489 0.000 2.364 37 I HA 0.002 4.172 4.170 -0.000 0.000 0.241 37 I C 0.341 176.301 176.117 -0.263 0.000 1.082 37 I CA 0.765 61.907 61.300 -0.264 0.000 1.401 37 I CB 0.239 38.154 38.000 -0.142 0.000 1.126 37 I HN 0.496 nan 8.210 nan 0.000 0.429 38 S N -1.471 114.057 115.700 -0.287 0.000 2.607 38 S HA 0.309 4.779 4.470 -0.000 0.000 0.273 38 S C -2.041 172.467 174.600 -0.153 0.000 1.148 38 S CA -0.833 57.262 58.200 -0.175 0.000 0.833 38 S CB 1.868 65.032 63.200 -0.061 0.000 1.130 38 S HN -0.221 nan 8.310 nan 0.000 0.470 39 P HA -0.178 nan 4.420 nan 0.000 0.222 39 P C 0.691 178.208 177.300 0.361 0.000 1.159 39 P CA 1.728 64.919 63.100 0.153 0.000 0.920 39 P CB 0.199 31.968 31.700 0.115 0.000 0.793 40 K N -2.121 118.429 120.400 0.249 0.000 2.361 40 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 40 K C 0.170 176.983 176.600 0.355 0.000 1.032 40 K CA 0.220 56.681 56.287 0.291 0.000 1.048 40 K CB -0.053 32.551 32.500 0.173 0.000 0.842 40 K HN 0.136 nan 8.250 nan 0.000 0.526 41 I N 0.126 120.872 120.570 0.293 0.000 2.389 41 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 41 I C -0.977 175.283 176.117 0.238 0.000 0.999 41 I CA -0.682 60.775 61.300 0.262 0.000 1.129 41 I CB 1.171 39.239 38.000 0.114 0.000 1.288 41 I HN -0.102 nan 8.210 nan 0.000 0.444 42 W N 4.373 125.702 121.300 0.048 0.000 2.975 42 W HA 0.778 5.438 4.660 -0.000 0.000 0.342 42 W C -0.807 175.750 176.519 0.065 0.000 1.168 42 W CA -0.519 56.851 57.345 0.043 0.000 1.141 42 W CB 1.732 31.209 29.460 0.029 0.000 1.445 42 W HN 0.395 nan 8.180 nan 0.000 0.560 43 C N 1.316 120.816 119.300 0.335 0.000 2.889 43 C HA 0.959 5.419 4.460 -0.000 0.000 0.307 43 C C -0.312 174.847 174.990 0.282 0.000 1.251 43 C CA -0.597 58.580 59.018 0.264 0.000 1.593 43 C CB 1.143 28.999 27.740 0.193 0.000 2.104 43 C HN 0.685 nan 8.230 nan 0.000 0.476 44 A N 1.037 123.990 122.820 0.222 0.000 2.393 44 A HA 0.927 5.247 4.320 -0.000 0.000 0.306 44 A C -0.478 177.221 177.584 0.191 0.000 1.050 44 A CA -0.106 52.034 52.037 0.171 0.000 0.724 44 A CB 1.241 20.316 19.000 0.125 0.000 1.248 44 A HN 1.392 nan 8.150 nan 0.000 0.424 45 G N 0.049 108.979 108.800 0.217 0.000 2.682 45 G HA2 0.786 4.746 3.960 -0.000 0.000 0.300 45 G HA3 0.786 4.746 3.960 -0.000 0.000 0.300 45 G C -0.523 174.479 174.900 0.170 0.000 1.391 45 G CA 0.256 45.473 45.100 0.194 0.000 0.990 45 G HN 1.509 nan 8.290 nan 0.000 0.501 46 A N 0.260 123.175 122.820 0.159 0.000 2.392 46 A HA 1.064 5.384 4.320 -0.000 0.000 0.283 46 A C 0.945 178.645 177.584 0.193 0.000 1.197 46 A CA 0.385 52.504 52.037 0.137 0.000 0.895 46 A CB 1.007 20.055 19.000 0.079 0.000 1.400 46 A HN 2.681 nan 8.150 nan 0.000 0.461 47 G N -1.051 107.834 108.800 0.142 0.000 2.520 47 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.248 47 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.248 47 G C 0.130 175.106 174.900 0.128 0.000 1.161 47 G CA 0.111 45.319 45.100 0.179 0.000 0.946 47 G HN 1.548 nan 8.290 nan 0.000 0.565 48 T N 2.367 116.997 114.554 0.127 0.000 2.775 48 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 48 T C 1.729 176.464 174.700 0.059 0.000 0.909 48 T CA 1.064 63.210 62.100 0.077 0.000 1.081 48 T CB 0.836 69.740 68.868 0.060 0.000 0.891 48 T HN 1.584 nan 8.240 nan 0.000 0.544 49 A N 4.391 127.247 122.820 0.060 0.000 1.870 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 49 A C 2.601 180.205 177.584 0.034 0.000 1.224 49 A CA 2.200 54.274 52.037 0.061 0.000 0.650 49 A CB -1.266 17.772 19.000 0.063 0.000 0.836 49 A HN 0.899 nan 8.150 nan 0.000 0.454 50 A N -0.850 121.983 122.820 0.022 0.000 1.978 50 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 50 A C 1.788 179.359 177.584 -0.022 0.000 1.170 50 A CA 2.098 54.136 52.037 0.002 0.000 0.636 50 A CB -0.667 18.337 19.000 0.007 0.000 0.810 50 A HN 0.561 nan 8.150 nan 0.000 0.448 51 D N -0.356 120.034 120.400 -0.016 0.000 2.077 51 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 51 D C 2.464 178.720 176.300 -0.073 0.000 0.989 51 D CA 2.527 56.505 54.000 -0.038 0.000 0.831 51 D CB -0.923 39.861 40.800 -0.027 0.000 0.979 51 D HN 0.594 nan 8.370 nan 0.000 0.449 52 T N -0.607 113.910 114.554 -0.061 0.000 2.699 52 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 52 T C 1.828 176.365 174.700 -0.272 0.000 1.036 52 T CA 1.887 63.923 62.100 -0.106 0.000 1.147 52 T CB -0.247 68.618 68.868 -0.005 0.000 0.862 52 T HN 0.062 nan 8.240 nan 0.000 0.446 53 E N 2.108 122.154 120.200 -0.257 0.000 1.998 53 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 53 E C 2.583 179.033 176.600 -0.250 0.000 0.994 53 E CA 1.515 57.704 56.400 -0.352 0.000 0.835 53 E CB -1.175 28.444 29.700 -0.136 0.000 0.786 53 E HN 0.491 nan 8.360 nan 0.000 0.467 54 A N 0.636 123.367 122.820 -0.149 0.000 1.969 54 A HA -0.293 4.027 4.320 -0.000 0.000 0.223 54 A C 2.609 180.096 177.584 -0.160 0.000 1.218 54 A CA 2.372 54.334 52.037 -0.125 0.000 0.667 54 A CB -1.455 17.494 19.000 -0.085 0.000 0.826 54 A HN 0.314 nan 8.150 nan 0.000 0.472 55 V N 0.125 119.932 119.914 -0.178 0.000 2.295 55 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 55 V C 2.965 178.921 176.094 -0.230 0.000 1.049 55 V CA 3.285 65.454 62.300 -0.217 0.000 1.024 55 V CB -0.885 30.832 31.823 -0.177 0.000 0.648 55 V HN 0.907 nan 8.190 nan 0.000 0.447 56 T N -2.381 112.033 114.554 -0.233 0.000 2.746 56 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 56 T C 1.875 176.459 174.700 -0.194 0.000 1.039 56 T CA 1.518 63.489 62.100 -0.215 0.000 1.142 56 T CB -0.462 68.255 68.868 -0.252 0.000 0.866 56 T HN 0.530 nan 8.240 nan 0.000 0.444 57 Q N 0.943 120.629 119.800 -0.191 0.000 2.045 57 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 57 Q C 2.403 178.316 176.000 -0.145 0.000 0.991 57 Q CA 1.439 57.152 55.803 -0.151 0.000 0.851 57 Q CB -1.033 27.628 28.738 -0.127 0.000 0.911 57 Q HN 0.517 nan 8.270 nan 0.000 0.418 58 L N 0.558 121.683 121.223 -0.164 0.000 1.955 58 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 58 L C 2.234 179.002 176.870 -0.170 0.000 1.072 58 L CA 1.602 56.340 54.840 -0.171 0.000 0.755 58 L CB -0.835 41.084 42.059 -0.234 0.000 0.888 58 L HN 0.090 nan 8.230 nan 0.000 0.432 59 I N 0.410 120.861 120.570 -0.197 0.000 2.151 59 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 59 I C 2.572 178.609 176.117 -0.134 0.000 1.080 59 I CA 1.752 62.950 61.300 -0.170 0.000 1.339 59 I CB -1.546 36.350 38.000 -0.172 0.000 1.039 59 I HN 0.409 nan 8.210 nan 0.000 0.409 60 G N -0.922 107.796 108.800 -0.137 0.000 2.476 60 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.218 60 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.218 60 G C 1.819 176.658 174.900 -0.101 0.000 1.164 60 G CA 1.299 46.323 45.100 -0.128 0.000 0.768 60 G HN 0.462 nan 8.290 nan 0.000 0.560 61 S N 1.243 116.882 115.700 -0.101 0.000 2.365 61 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 61 S C 2.276 176.839 174.600 -0.062 0.000 1.039 61 S CA 2.237 60.390 58.200 -0.079 0.000 1.033 61 S CB -0.474 62.677 63.200 -0.083 0.000 0.887 61 S HN 0.546 nan 8.310 nan 0.000 0.447 62 N N 0.871 119.528 118.700 -0.072 0.000 2.171 62 N HA 0.159 4.899 4.740 -0.000 0.000 0.184 62 N C 1.802 177.299 175.510 -0.021 0.000 1.021 62 N CA 1.292 54.310 53.050 -0.054 0.000 0.854 62 N CB -0.344 38.097 38.487 -0.076 0.000 0.994 62 N HN 0.365 nan 8.380 nan 0.000 0.426 63 I N 1.160 121.704 120.570 -0.043 0.000 2.335 63 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 63 I C 2.436 178.578 176.117 0.043 0.000 1.129 63 I CA 1.189 62.481 61.300 -0.014 0.000 1.402 63 I CB -0.061 37.907 38.000 -0.054 0.000 1.069 63 I HN 0.329 nan 8.210 nan 0.000 0.424 64 E N 1.063 121.268 120.200 0.008 0.000 2.031 64 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 64 E C 2.344 178.970 176.600 0.043 0.000 0.994 64 E CA 1.305 57.714 56.400 0.015 0.000 0.800 64 E CB -0.188 29.504 29.700 -0.014 0.000 0.752 64 E HN 0.464 nan 8.360 nan 0.000 0.447 65 L N 0.687 121.929 121.223 0.032 0.000 2.081 65 L HA -0.244 4.095 4.340 -0.000 0.000 0.212 65 L C 2.902 179.817 176.870 0.075 0.000 1.080 65 L CA 1.519 56.378 54.840 0.031 0.000 0.754 65 L CB -0.796 41.260 42.059 -0.005 0.000 0.893 65 L HN 0.412 nan 8.230 nan 0.000 0.433 66 H N -0.656 118.414 119.070 0.000 0.000 2.256 66 H HA -0.178 4.378 4.556 -0.000 0.000 0.301 66 H C 2.522 177.911 175.328 0.101 0.000 1.062 66 H CA 1.883 57.957 56.048 0.044 0.000 1.283 66 H CB 0.129 29.900 29.762 0.014 0.000 1.379 66 H HN 0.181 nan 8.280 nan 0.000 0.493 67 S N 0.088 115.886 115.700 0.163 0.000 2.381 67 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 67 S C 2.507 177.126 174.600 0.030 0.000 1.052 67 S CA 1.702 59.951 58.200 0.082 0.000 1.068 67 S CB -0.509 62.743 63.200 0.085 0.000 0.918 67 S HN 0.334 nan 8.310 nan 0.000 0.448 68 L N -0.301 120.952 121.223 0.050 0.000 1.990 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 68 L C 2.282 179.184 176.870 0.054 0.000 1.072 68 L CA 2.293 57.160 54.840 0.045 0.000 0.755 68 L CB -0.757 41.334 42.059 0.052 0.000 0.889 68 L HN 0.515 nan 8.230 nan 0.000 0.432 69 Y N 0.244 120.493 120.300 -0.084 0.000 2.181 69 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 69 Y C 2.795 178.616 175.900 -0.132 0.000 1.146 69 Y CA 1.983 60.021 58.100 -0.102 0.000 1.164 69 Y CB -0.297 38.092 38.460 -0.118 0.000 0.982 69 Y HN 0.316 nan 8.280 nan 0.000 0.515 70 T N -3.356 111.114 114.554 -0.141 0.000 3.085 70 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 70 T C 1.265 175.875 174.700 -0.150 0.000 1.127 70 T CA 0.814 62.772 62.100 -0.237 0.000 1.103 70 T CB -0.526 68.203 68.868 -0.232 0.000 0.921 70 T HN 0.433 nan 8.240 nan 0.000 0.510 71 S N 0.151 115.795 115.700 -0.093 0.000 3.017 71 S HA -0.232 4.238 4.470 -0.000 0.000 0.283 71 S C 0.962 175.543 174.600 -0.032 0.000 1.304 71 S CA 1.449 59.615 58.200 -0.056 0.000 1.224 71 S CB -1.300 61.857 63.200 -0.072 0.000 1.480 71 S HN 0.757 nan 8.310 nan 0.000 0.698 72 R N 0.702 121.186 120.500 -0.026 0.000 1.177 72 R HA 0.542 4.881 4.340 -0.000 0.000 0.084 72 R C 0.001 176.314 176.300 0.023 0.000 1.117 72 R CA -0.379 55.721 56.100 -0.000 0.000 2.033 72 R CB 0.224 30.527 30.300 0.006 0.000 0.945 72 R HN 0.121 nan 8.270 nan 0.000 0.717 73 E N 0.130 120.355 120.200 0.042 0.000 2.392 73 E HA 0.325 4.674 4.350 -0.000 0.000 0.279 73 E C -2.643 173.999 176.600 0.070 0.000 0.964 73 E CA -1.999 54.433 56.400 0.054 0.000 0.777 73 E CB 1.902 31.630 29.700 0.046 0.000 1.249 73 E HN 0.157 nan 8.360 nan 0.000 0.449 74 P HA 0.102 nan 4.420 nan 0.000 0.266 74 P C -0.485 176.834 177.300 0.032 0.000 1.215 74 P CA 0.059 63.192 63.100 0.055 0.000 0.763 74 P CB 0.443 32.168 31.700 0.043 0.000 0.806 75 R N 2.674 123.178 120.500 0.007 0.000 2.457 75 R HA 0.218 4.558 4.340 -0.000 0.000 0.284 75 R C 1.214 177.472 176.300 -0.070 0.000 1.024 75 R CA -0.744 55.333 56.100 -0.038 0.000 1.025 75 R CB 0.385 30.657 30.300 -0.046 0.000 1.063 75 R HN 0.173 nan 8.270 nan 0.000 0.493 76 V N 1.987 121.823 119.914 -0.130 0.000 2.270 76 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 76 V C 2.328 178.372 176.094 -0.082 0.000 1.043 76 V CA 2.158 64.422 62.300 -0.059 0.000 1.014 76 V CB -0.453 31.379 31.823 0.016 0.000 0.645 76 V HN 0.718 nan 8.190 nan 0.000 0.447 77 V N -2.426 117.382 119.914 -0.177 0.000 2.688 77 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 77 V C 2.250 178.232 176.094 -0.187 0.000 1.084 77 V CA 2.147 64.300 62.300 -0.244 0.000 1.103 77 V CB -1.006 30.670 31.823 -0.244 0.000 0.688 77 V HN 0.441 nan 8.190 nan 0.000 0.480 78 S N 1.011 116.624 115.700 -0.145 0.000 2.353 78 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 78 S C 2.327 176.838 174.600 -0.148 0.000 1.035 78 S CA 1.869 59.978 58.200 -0.152 0.000 1.025 78 S CB -0.714 62.392 63.200 -0.157 0.000 0.902 78 S HN 0.938 nan 8.310 nan 0.000 0.440 79 A N 1.419 124.170 122.820 -0.116 0.000 1.873 79 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 79 A C 2.181 179.705 177.584 -0.101 0.000 1.193 79 A CA 1.865 53.846 52.037 -0.095 0.000 0.629 79 A CB -1.037 17.934 19.000 -0.048 0.000 0.826 79 A HN 0.471 nan 8.150 nan 0.000 0.447 80 L N -0.951 120.199 121.223 -0.122 0.000 1.978 80 L HA -0.298 4.042 4.340 -0.000 0.000 0.218 80 L C 2.629 179.410 176.870 -0.149 0.000 1.075 80 L CA 2.761 57.504 54.840 -0.163 0.000 0.767 80 L CB -0.472 41.373 42.059 -0.357 0.000 0.890 80 L HN 0.441 nan 8.230 nan 0.000 0.434 81 Q N -0.860 118.842 119.800 -0.163 0.000 2.096 81 Q HA -0.251 4.088 4.340 -0.000 0.000 0.204 81 Q C 2.172 178.121 176.000 -0.085 0.000 0.982 81 Q CA 2.424 58.151 55.803 -0.127 0.000 0.850 81 Q CB -0.286 28.376 28.738 -0.128 0.000 0.901 81 Q HN 0.549 nan 8.270 nan 0.000 0.422 82 M N -0.942 118.600 119.600 -0.096 0.000 2.065 82 M HA -0.179 4.300 4.480 -0.000 0.000 0.259 82 M C 1.691 177.961 176.300 -0.050 0.000 1.071 82 M CA 1.435 56.686 55.300 -0.081 0.000 1.109 82 M CB -0.269 32.261 32.600 -0.117 0.000 1.313 82 M HN 0.238 nan 8.290 nan 0.000 0.408 83 L N -0.140 121.043 121.223 -0.066 0.000 1.944 83 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 83 L C 2.252 179.139 176.870 0.029 0.000 1.075 83 L CA 2.084 56.899 54.840 -0.040 0.000 0.767 83 L CB -1.117 40.912 42.059 -0.049 0.000 0.890 83 L HN 0.324 nan 8.230 nan 0.000 0.434 84 K N -0.289 120.113 120.400 0.003 0.000 2.442 84 K HA -0.179 4.141 4.320 -0.000 0.000 0.198 84 K C 1.818 178.471 176.600 0.088 0.000 1.044 84 K CA 1.219 57.523 56.287 0.028 0.000 0.948 84 K CB -0.241 32.240 32.500 -0.031 0.000 0.762 84 K HN 0.415 nan 8.250 nan 0.000 0.472 85 Q N -0.218 119.636 119.800 0.090 0.000 2.163 85 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 85 Q C 1.980 178.116 176.000 0.227 0.000 0.954 85 Q CA 1.536 57.430 55.803 0.152 0.000 0.851 85 Q CB -0.098 28.690 28.738 0.084 0.000 0.928 85 Q HN 0.742 nan 8.270 nan 0.000 0.459 86 H N 0.416 119.519 119.070 0.054 0.000 2.329 86 H HA -0.023 4.533 4.556 -0.000 0.000 0.306 86 H C 2.060 177.370 175.328 -0.030 0.000 1.062 86 H CA 0.695 56.749 56.048 0.010 0.000 1.364 86 H CB -0.215 29.493 29.762 -0.089 0.000 1.409 86 H HN 0.079 nan 8.280 nan 0.000 0.519 87 L N 0.523 121.798 121.223 0.086 0.000 2.064 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 87 L C 2.119 178.976 176.870 -0.022 0.000 1.077 87 L CA 2.345 57.171 54.840 -0.023 0.000 0.766 87 L CB -0.993 41.100 42.059 0.056 0.000 0.890 87 L HN 0.573 nan 8.230 nan 0.000 0.435 88 F N 0.068 119.976 119.950 -0.070 0.000 2.619 88 F HA 0.000 4.527 4.527 -0.000 0.000 0.293 88 F C 2.328 178.135 175.800 0.011 0.000 1.119 88 F CA 0.605 58.582 58.000 -0.037 0.000 1.445 88 F CB -0.288 38.708 39.000 -0.008 0.000 1.119 88 F HN -0.078 nan 8.300 nan 0.000 0.573 89 K N 0.323 120.601 120.400 -0.203 0.000 2.286 89 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 89 K C -0.091 176.407 176.600 -0.169 0.000 1.045 89 K CA 1.388 57.532 56.287 -0.238 0.000 0.935 89 K CB -0.391 32.148 32.500 0.065 0.000 0.737 89 K HN 0.533 nan 8.250 nan 0.000 0.460 90 Y N 1.746 121.811 120.300 -0.393 0.000 2.696 90 Y HA 0.177 4.727 4.550 -0.000 0.000 0.378 90 Y C -0.453 175.299 175.900 -0.247 0.000 1.012 90 Y CA -1.200 56.734 58.100 -0.277 0.000 1.396 90 Y CB 0.509 38.817 38.460 -0.253 0.000 1.415 90 Y HN -0.040 nan 8.280 nan 0.000 0.569 91 Q N 1.507 121.194 119.800 -0.188 0.000 4.045 91 Q HA -0.240 4.100 4.340 -0.000 0.000 0.383 91 Q C 1.409 177.208 176.000 -0.335 0.000 1.120 91 Q CA 1.550 57.230 55.803 -0.205 0.000 1.322 91 Q CB -0.368 28.315 28.738 -0.092 0.000 1.024 91 Q HN 1.092 nan 8.270 nan 0.000 0.463 92 G N 2.181 110.529 108.800 -0.753 0.000 2.451 92 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.253 92 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.253 92 G C 0.609 175.250 174.900 -0.431 0.000 1.033 92 G CA 0.536 45.056 45.100 -0.967 0.000 0.633 92 G HN 0.812 nan 8.290 nan 0.000 0.537 93 H N 0.863 119.846 119.070 -0.146 0.000 2.562 93 H HA 0.023 4.579 4.556 -0.000 0.000 0.289 93 H C 1.457 176.761 175.328 -0.040 0.000 1.059 93 H CA 1.479 57.497 56.048 -0.050 0.000 1.203 93 H CB -0.415 29.338 29.762 -0.015 0.000 1.346 93 H HN 0.747 nan 8.280 nan 0.000 0.611 94 I N -2.394 118.149 120.570 -0.045 0.000 2.796 94 I HA 0.354 4.524 4.170 -0.000 0.000 0.279 94 I C 0.536 176.579 176.117 -0.123 0.000 1.289 94 I CA -1.010 60.251 61.300 -0.065 0.000 1.021 94 I CB 0.790 38.722 38.000 -0.113 0.000 1.414 94 I HN -0.184 nan 8.210 nan 0.000 0.562 95 G N 4.104 112.862 108.800 -0.070 0.000 2.209 95 G HA2 0.400 4.360 3.960 -0.000 0.000 0.271 95 G HA3 0.400 4.360 3.960 -0.000 0.000 0.271 95 G C 0.065 174.908 174.900 -0.094 0.000 1.111 95 G CA 0.397 45.462 45.100 -0.059 0.000 1.092 95 G HN 1.029 nan 8.290 nan 0.000 0.416 96 A N 3.296 125.901 122.820 -0.358 0.000 2.512 96 A HA 0.589 4.909 4.320 -0.000 0.000 0.290 96 A C -1.292 176.013 177.584 -0.465 0.000 1.041 96 A CA -0.726 51.180 52.037 -0.217 0.000 0.911 96 A CB 0.656 19.578 19.000 -0.130 0.000 1.407 96 A HN 0.609 nan 8.150 nan 0.000 0.398 97 Y N 2.162 122.455 120.300 -0.012 0.000 2.446 97 Y HA 0.800 5.350 4.550 -0.000 0.000 0.338 97 Y C -0.044 175.854 175.900 -0.005 0.000 1.055 97 Y CA -1.143 56.931 58.100 -0.043 0.000 1.101 97 Y CB 1.976 40.355 38.460 -0.135 0.000 1.221 97 Y HN 0.766 nan 8.280 nan 0.000 0.460 98 L N 0.638 121.943 121.223 0.137 0.000 2.794 98 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 98 L C -1.469 175.479 176.870 0.131 0.000 0.989 98 L CA -1.523 53.393 54.840 0.127 0.000 0.900 98 L CB 1.065 43.190 42.059 0.111 0.000 1.473 98 L HN 0.495 nan 8.230 nan 0.000 0.414 99 I N 1.944 122.593 120.570 0.131 0.000 2.337 99 I HA 0.494 4.664 4.170 -0.000 0.000 0.285 99 I C -0.080 176.128 176.117 0.151 0.000 1.041 99 I CA -0.930 60.449 61.300 0.132 0.000 1.199 99 I CB 1.576 39.640 38.000 0.107 0.000 1.370 99 I HN 0.518 nan 8.210 nan 0.000 0.470 100 V N 6.890 126.909 119.914 0.176 0.000 2.498 100 V HA 0.851 4.971 4.120 -0.000 0.000 0.279 100 V C 0.051 176.272 176.094 0.212 0.000 1.048 100 V CA 0.097 62.516 62.300 0.199 0.000 0.967 100 V CB 1.162 33.109 31.823 0.208 0.000 0.988 100 V HN 0.843 nan 8.190 nan 0.000 0.473 101 A N 4.459 127.399 122.820 0.201 0.000 2.566 101 A HA 0.974 5.294 4.320 -0.000 0.000 0.297 101 A C -0.231 177.473 177.584 0.202 0.000 1.059 101 A CA 0.069 52.205 52.037 0.165 0.000 0.691 101 A CB 1.634 20.697 19.000 0.106 0.000 1.282 101 A HN 1.919 nan 8.150 nan 0.000 0.401 102 G N -0.891 108.018 108.800 0.182 0.000 2.490 102 G HA2 0.739 4.699 3.960 -0.000 0.000 0.308 102 G HA3 0.739 4.699 3.960 -0.000 0.000 0.308 102 G C -1.260 173.743 174.900 0.171 0.000 1.286 102 G CA 0.335 45.551 45.100 0.193 0.000 0.825 102 G HN 2.109 nan 8.290 nan 0.000 0.479 103 V N -0.845 119.166 119.914 0.161 0.000 2.686 103 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 103 V C -1.388 174.789 176.094 0.137 0.000 1.065 103 V CA -0.805 61.589 62.300 0.156 0.000 0.894 103 V CB 1.352 33.230 31.823 0.092 0.000 1.004 103 V HN 1.073 nan 8.190 nan 0.000 0.424 104 D N 3.337 123.830 120.400 0.155 0.000 2.374 104 D HA 0.620 5.259 4.640 -0.000 0.000 0.239 104 D C -2.723 173.636 176.300 0.099 0.000 0.991 104 D CA -2.567 51.491 54.000 0.097 0.000 0.960 104 D CB 1.533 42.354 40.800 0.035 0.000 1.284 104 D HN 0.305 nan 8.370 nan 0.000 0.512 105 P HA 0.080 nan 4.420 nan 0.000 0.311 105 P C -0.284 177.058 177.300 0.071 0.000 1.543 105 P CA 0.782 63.919 63.100 0.063 0.000 0.766 105 P CB -0.329 31.401 31.700 0.049 0.000 1.711 106 T N -5.515 109.100 114.554 0.102 0.000 3.781 106 T HA 0.477 4.827 4.350 -0.000 0.000 0.313 106 T C 0.343 175.138 174.700 0.159 0.000 0.881 106 T CA -0.068 62.102 62.100 0.118 0.000 0.935 106 T CB 0.028 68.970 68.868 0.123 0.000 1.187 106 T HN 0.277 nan 8.240 nan 0.000 0.663 107 G N 1.524 110.413 108.800 0.148 0.000 2.351 107 G HA2 0.383 4.343 3.960 -0.000 0.000 0.353 107 G HA3 0.383 4.343 3.960 -0.000 0.000 0.353 107 G C -0.844 174.089 174.900 0.055 0.000 1.358 107 G CA -0.376 44.760 45.100 0.060 0.000 0.995 107 G HN 1.027 nan 8.290 nan 0.000 0.611 108 S N -0.021 115.594 115.700 -0.141 0.000 2.562 108 S HA 0.810 5.280 4.470 -0.000 0.000 0.275 108 S C -0.298 174.080 174.600 -0.370 0.000 1.281 108 S CA -0.533 57.587 58.200 -0.134 0.000 1.045 108 S CB 1.320 64.408 63.200 -0.188 0.000 0.962 108 S HN 0.800 nan 8.310 nan 0.000 0.503 109 H N 0.774 119.800 119.070 -0.073 0.000 2.851 109 H HA 0.681 5.237 4.556 -0.000 0.000 0.372 109 H C -1.433 173.693 175.328 -0.337 0.000 1.158 109 H CA -0.762 55.171 56.048 -0.193 0.000 1.159 109 H CB 1.931 31.702 29.762 0.014 0.000 1.757 109 H HN 0.602 nan 8.280 nan 0.000 0.546 110 L N 2.911 123.711 121.223 -0.705 0.000 2.562 110 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 110 L C -2.068 174.260 176.870 -0.903 0.000 0.949 110 L CA -0.276 54.224 54.840 -0.568 0.000 0.879 110 L CB 0.975 42.874 42.059 -0.267 0.000 1.278 110 L HN 0.408 nan 8.230 nan 0.000 0.404 111 F N 1.333 121.305 119.950 0.037 0.000 2.650 111 F HA 0.842 5.369 4.527 -0.000 0.000 0.320 111 F C -0.113 175.708 175.800 0.035 0.000 1.091 111 F CA -0.609 57.402 58.000 0.017 0.000 0.962 111 F CB 2.397 41.410 39.000 0.021 0.000 1.363 111 F HN 0.420 nan 8.300 nan 0.000 0.482 112 S N 0.990 116.846 115.700 0.261 0.000 2.614 112 S HA 0.836 5.306 4.470 -0.000 0.000 0.288 112 S C -1.267 173.465 174.600 0.220 0.000 1.137 112 S CA -0.636 57.684 58.200 0.199 0.000 0.992 112 S CB 0.880 64.177 63.200 0.163 0.000 1.026 112 S HN 0.535 nan 8.310 nan 0.000 0.486 113 I N 3.438 124.126 120.570 0.197 0.000 2.404 113 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 113 I C 0.513 176.768 176.117 0.230 0.000 0.992 113 I CA -0.823 60.587 61.300 0.183 0.000 1.149 113 I CB 1.316 39.366 38.000 0.083 0.000 1.315 113 I HN 0.655 nan 8.210 nan 0.000 0.446 114 H N 3.081 122.194 119.070 0.072 0.000 2.509 114 H HA 0.280 4.836 4.556 -0.000 0.000 0.359 114 H C 0.818 176.027 175.328 -0.198 0.000 1.253 114 H CA -0.476 55.633 56.048 0.102 0.000 1.373 114 H CB 1.761 31.659 29.762 0.227 0.000 1.555 114 H HN 0.787 nan 8.280 nan 0.000 0.586 115 A N 0.491 122.982 122.820 -0.549 0.000 2.121 115 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 115 A C 1.553 179.027 177.584 -0.184 0.000 1.154 115 A CA 1.183 52.880 52.037 -0.568 0.000 0.679 115 A CB -0.414 18.061 19.000 -0.875 0.000 0.795 115 A HN 0.697 nan 8.150 nan 0.000 0.458 116 H N -2.135 116.936 119.070 0.002 0.000 2.547 116 H HA 0.192 4.748 4.556 -0.000 0.000 0.272 116 H C 1.632 177.067 175.328 0.179 0.000 0.971 116 H CA 1.108 57.211 56.048 0.091 0.000 1.245 116 H CB 0.662 30.492 29.762 0.113 0.000 1.440 116 H HN 0.604 nan 8.280 nan 0.000 0.540 117 G N 0.672 109.588 108.800 0.194 0.000 2.370 117 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.174 117 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.174 117 G C 0.201 175.107 174.900 0.009 0.000 1.002 117 G CA 0.225 45.390 45.100 0.108 0.000 0.730 117 G HN 0.326 nan 8.290 nan 0.000 0.497 118 S N 1.353 117.083 115.700 0.050 0.000 2.531 118 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 118 S C 0.516 175.115 174.600 -0.002 0.000 1.305 118 S CA 1.125 59.303 58.200 -0.036 0.000 1.058 118 S CB 0.654 63.768 63.200 -0.144 0.000 0.899 118 S HN 1.282 nan 8.310 nan 0.000 0.493 119 T N 2.144 116.675 114.554 -0.039 0.000 2.861 119 T HA 0.686 5.036 4.350 -0.000 0.000 0.287 119 T C -1.394 173.308 174.700 0.003 0.000 1.003 119 T CA -0.952 61.149 62.100 0.003 0.000 0.977 119 T CB 1.596 70.431 68.868 -0.055 0.000 0.996 119 T HN 0.504 nan 8.240 nan 0.000 0.448 120 D N 0.324 120.765 120.400 0.068 0.000 2.614 120 D HA 0.758 5.398 4.640 -0.000 0.000 0.264 120 D C -1.060 175.314 176.300 0.122 0.000 1.092 120 D CA -0.501 53.528 54.000 0.048 0.000 1.071 120 D CB 2.243 43.048 40.800 0.009 0.000 1.443 120 D HN 0.624 nan 8.370 nan 0.000 0.528 121 V N -1.175 118.755 119.914 0.028 0.000 3.048 121 V HA 0.854 4.974 4.120 -0.000 0.000 0.303 121 V C -0.735 175.222 176.094 -0.229 0.000 1.214 121 V CA 0.193 62.469 62.300 -0.039 0.000 0.984 121 V CB 1.585 33.470 31.823 0.103 0.000 1.054 121 V HN 0.762 nan 8.190 nan 0.000 0.430 122 G N 3.581 112.145 108.800 -0.393 0.000 2.578 122 G HA2 0.363 4.323 3.960 -0.000 0.000 0.302 122 G HA3 0.363 4.323 3.960 -0.000 0.000 0.302 122 G C -1.120 173.327 174.900 -0.756 0.000 1.243 122 G CA 0.220 44.961 45.100 -0.598 0.000 0.843 122 G HN 0.660 nan 8.290 nan 0.000 0.486 123 Y N -0.189 119.860 120.300 -0.419 0.000 2.481 123 Y HA 0.368 4.918 4.550 -0.000 0.000 0.258 123 Y C 0.131 176.002 175.900 -0.049 0.000 1.103 123 Y CA -0.013 57.982 58.100 -0.175 0.000 1.287 123 Y CB 0.428 38.825 38.460 -0.104 0.000 1.108 123 Y HN 0.462 nan 8.280 nan 0.000 0.529 124 Y N -1.891 118.282 120.300 -0.211 0.000 2.442 124 Y HA 0.692 5.242 4.550 -0.000 0.000 0.330 124 Y C -1.836 173.991 175.900 -0.121 0.000 1.100 124 Y CA -2.542 55.467 58.100 -0.151 0.000 1.034 124 Y CB 0.455 38.778 38.460 -0.229 0.000 1.285 124 Y HN -0.217 nan 8.280 nan 0.000 0.440 125 L N 3.062 124.274 121.223 -0.019 0.000 2.401 125 L HA 0.815 5.154 4.340 -0.000 0.000 0.266 125 L C -0.429 176.466 176.870 0.041 0.000 0.991 125 L CA -0.953 53.868 54.840 -0.032 0.000 0.818 125 L CB 2.545 44.586 42.059 -0.031 0.000 1.321 125 L HN 0.781 nan 8.230 nan 0.000 0.413 126 S N 2.846 118.569 115.700 0.038 0.000 2.557 126 S HA 0.841 5.311 4.470 -0.000 0.000 0.291 126 S C -1.214 173.400 174.600 0.022 0.000 1.116 126 S CA -0.407 57.820 58.200 0.044 0.000 0.992 126 S CB 0.939 64.169 63.200 0.051 0.000 1.028 126 S HN 0.512 nan 8.310 nan 0.000 0.484 127 L N 3.848 125.081 121.223 0.018 0.000 2.408 127 L HA 0.890 5.230 4.340 -0.000 0.000 0.268 127 L C 0.367 177.226 176.870 -0.019 0.000 0.986 127 L CA -0.239 54.590 54.840 -0.017 0.000 0.820 127 L CB 2.100 44.165 42.059 0.011 0.000 1.303 127 L HN 1.016 nan 8.230 nan 0.000 0.411 128 G N 0.470 109.228 108.800 -0.070 0.000 2.346 128 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.294 128 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.294 128 G C 0.238 175.097 174.900 -0.068 0.000 1.294 128 G CA 0.030 45.097 45.100 -0.054 0.000 0.962 128 G HN 0.677 nan 8.290 nan 0.000 0.508 129 S N -1.069 114.605 115.700 -0.044 0.000 2.357 129 S HA 0.198 4.668 4.470 -0.000 0.000 0.221 129 S C 2.160 176.748 174.600 -0.020 0.000 1.031 129 S CA 2.046 60.223 58.200 -0.039 0.000 0.982 129 S CB -0.399 62.786 63.200 -0.025 0.000 0.853 129 S HN 2.127 nan 8.310 nan 0.000 0.458 130 G N 0.688 109.486 108.800 -0.003 0.000 3.374 130 G HA2 0.234 4.194 3.960 -0.000 0.000 0.252 130 G HA3 0.234 4.194 3.960 -0.000 0.000 0.252 130 G C 0.915 175.823 174.900 0.014 0.000 1.326 130 G CA 0.163 45.270 45.100 0.012 0.000 1.133 130 G HN 0.496 nan 8.290 nan 0.000 0.528 131 S N -0.273 115.427 115.700 -0.000 0.000 2.474 131 S HA 0.064 4.534 4.470 -0.000 0.000 0.235 131 S C 2.197 176.805 174.600 0.013 0.000 0.997 131 S CA 0.253 58.455 58.200 0.003 0.000 0.949 131 S CB -0.065 63.122 63.200 -0.021 0.000 0.766 131 S HN 0.448 nan 8.310 nan 0.000 0.517 132 L N 0.084 121.314 121.223 0.011 0.000 2.202 132 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 132 L C 2.739 179.622 176.870 0.021 0.000 1.083 132 L CA 1.036 55.885 54.840 0.016 0.000 0.790 132 L CB -0.896 41.170 42.059 0.011 0.000 0.942 132 L HN 0.299 nan 8.230 nan 0.000 0.452 133 A N 0.656 123.490 122.820 0.023 0.000 1.855 133 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 133 A C 2.457 180.052 177.584 0.018 0.000 1.191 133 A CA 1.525 53.576 52.037 0.023 0.000 0.613 133 A CB -0.620 18.403 19.000 0.038 0.000 0.829 133 A HN 0.334 nan 8.150 nan 0.000 0.442 134 A N -1.614 121.224 122.820 0.029 0.000 2.121 134 A HA -0.009 4.310 4.320 -0.000 0.000 0.218 134 A C 2.021 179.625 177.584 0.034 0.000 1.154 134 A CA 1.992 54.047 52.037 0.030 0.000 0.679 134 A CB -0.429 18.597 19.000 0.043 0.000 0.795 134 A HN 0.502 nan 8.150 nan 0.000 0.458 135 M N -0.067 119.556 119.600 0.039 0.000 2.134 135 M HA 0.194 4.674 4.480 -0.000 0.000 0.262 135 M C 2.195 178.524 176.300 0.048 0.000 1.076 135 M CA 1.412 56.748 55.300 0.060 0.000 1.143 135 M CB -1.002 31.631 32.600 0.055 0.000 1.346 135 M HN 0.329 nan 8.290 nan 0.000 0.421 136 A N -0.714 122.121 122.820 0.025 0.000 1.986 136 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 136 A C 2.222 179.787 177.584 -0.032 0.000 1.171 136 A CA 2.080 54.123 52.037 0.010 0.000 0.640 136 A CB -1.310 17.693 19.000 0.004 0.000 0.811 136 A HN 0.383 nan 8.150 nan 0.000 0.451 137 V N 0.009 119.883 119.914 -0.067 0.000 2.307 137 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 137 V C 2.471 178.467 176.094 -0.165 0.000 1.045 137 V CA 1.945 64.137 62.300 -0.180 0.000 1.024 137 V CB -0.607 31.125 31.823 -0.152 0.000 0.651 137 V HN 0.602 nan 8.190 nan 0.000 0.449 138 L N -0.417 120.769 121.223 -0.062 0.000 2.291 138 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 138 L C 1.684 178.515 176.870 -0.065 0.000 1.120 138 L CA 0.868 55.666 54.840 -0.071 0.000 0.799 138 L CB -0.399 41.618 42.059 -0.071 0.000 0.925 138 L HN 0.327 nan 8.230 nan 0.000 0.446 139 E N 0.052 120.266 120.200 0.023 0.000 2.311 139 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 139 E C 0.938 177.601 176.600 0.105 0.000 1.115 139 E CA 0.387 56.839 56.400 0.086 0.000 1.140 139 E CB 0.363 30.128 29.700 0.108 0.000 1.204 139 E HN 0.521 nan 8.360 nan 0.000 0.446 140 S N -1.829 113.952 115.700 0.134 0.000 2.364 140 S HA 0.020 4.490 4.470 -0.000 0.000 0.274 140 S C 0.950 175.748 174.600 0.331 0.000 1.016 140 S CA -0.376 57.950 58.200 0.209 0.000 1.332 140 S CB -0.145 63.180 63.200 0.209 0.000 1.056 140 S HN 0.145 nan 8.310 nan 0.000 0.525 141 H N -0.147 118.938 119.070 0.026 0.000 2.505 141 H HA 0.495 5.051 4.556 -0.000 0.000 0.286 141 H C -1.030 174.305 175.328 0.010 0.000 1.072 141 H CA -1.090 54.960 56.048 0.003 0.000 1.141 141 H CB -0.103 29.657 29.762 -0.004 0.000 1.550 141 H HN 0.541 nan 8.280 nan 0.000 0.547 142 W N 3.033 124.303 121.300 -0.051 0.000 2.478 142 W HA 0.404 5.064 4.660 -0.000 0.000 0.318 142 W C -0.615 175.845 176.519 -0.098 0.000 1.062 142 W CA -0.937 56.315 57.345 -0.155 0.000 1.210 142 W CB 0.796 30.000 29.460 -0.427 0.000 1.325 142 W HN -0.050 nan 8.180 nan 0.000 0.496 143 K N 4.617 124.388 120.400 -1.049 0.000 2.464 143 K HA 0.392 4.712 4.320 -0.000 0.000 0.253 143 K C -0.961 174.732 176.600 -1.513 0.000 0.933 143 K CA -1.027 54.686 56.287 -0.956 0.000 0.801 143 K CB 1.991 34.208 32.500 -0.472 0.000 1.271 143 K HN 0.580 nan 8.250 nan 0.000 0.430 144 Q N 1.834 120.917 119.800 -1.196 0.000 2.386 144 Q HA -0.039 4.301 4.340 -0.000 0.000 0.282 144 Q C -0.847 174.842 176.000 -0.519 0.000 1.050 144 Q CA 0.946 56.229 55.803 -0.866 0.000 0.918 144 Q CB 0.340 28.844 28.738 -0.390 0.000 1.266 144 Q HN 0.673 nan 8.270 nan 0.000 0.423 145 D N 1.869 122.062 120.400 -0.345 0.000 4.621 145 D HA -0.176 4.463 4.640 -0.000 0.000 0.241 145 D C -1.498 174.690 176.300 -0.188 0.000 1.065 145 D CA 0.747 54.637 54.000 -0.183 0.000 1.247 145 D CB -0.513 40.204 40.800 -0.138 0.000 0.793 145 D HN 0.306 nan 8.370 nan 0.000 0.391 146 L N 1.069 122.234 121.223 -0.096 0.000 2.309 146 L HA 0.655 4.995 4.340 -0.000 0.000 0.261 146 L C 1.152 178.027 176.870 0.009 0.000 1.021 146 L CA -0.683 54.103 54.840 -0.090 0.000 0.823 146 L CB 1.664 43.662 42.059 -0.102 0.000 1.366 146 L HN 0.334 nan 8.230 nan 0.000 0.423 147 T N -3.891 110.621 114.554 -0.070 0.000 2.937 147 T HA 0.344 4.693 4.350 -0.000 0.000 0.283 147 T C 0.842 175.303 174.700 -0.400 0.000 1.012 147 T CA -0.697 61.341 62.100 -0.104 0.000 0.997 147 T CB 1.307 70.123 68.868 -0.086 0.000 1.136 147 T HN 0.622 nan 8.240 nan 0.000 0.551 148 K N -0.007 120.065 120.400 -0.547 0.000 2.089 148 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 148 K C 1.912 178.246 176.600 -0.444 0.000 1.048 148 K CA 1.937 57.762 56.287 -0.770 0.000 0.926 148 K CB -0.129 32.151 32.500 -0.367 0.000 0.714 148 K HN 0.593 nan 8.250 nan 0.000 0.448 149 E N 0.500 120.547 120.200 -0.255 0.000 2.051 149 E HA -0.083 4.267 4.350 -0.000 0.000 0.189 149 E C 1.727 178.242 176.600 -0.141 0.000 0.979 149 E CA 1.213 57.517 56.400 -0.160 0.000 0.803 149 E CB 0.052 29.694 29.700 -0.096 0.000 0.761 149 E HN 0.326 nan 8.360 nan 0.000 0.451 150 E N 0.333 120.451 120.200 -0.138 0.000 2.021 150 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 150 E C 2.046 178.588 176.600 -0.097 0.000 1.015 150 E CA 1.249 57.586 56.400 -0.105 0.000 0.824 150 E CB -0.282 29.352 29.700 -0.110 0.000 0.762 150 E HN 0.254 nan 8.360 nan 0.000 0.454 151 A N 1.383 124.125 122.820 -0.129 0.000 1.873 151 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 151 A C 2.247 179.781 177.584 -0.083 0.000 1.193 151 A CA 1.567 53.563 52.037 -0.067 0.000 0.629 151 A CB -0.913 18.048 19.000 -0.065 0.000 0.826 151 A HN 0.191 nan 8.150 nan 0.000 0.447 152 I N -0.674 119.785 120.570 -0.185 0.000 2.053 152 I HA -0.349 3.821 4.170 -0.000 0.000 0.236 152 I C 2.664 178.722 176.117 -0.097 0.000 1.038 152 I CA 2.030 63.222 61.300 -0.181 0.000 1.304 152 I CB -0.328 37.529 38.000 -0.238 0.000 1.023 152 I HN 0.308 nan 8.210 nan 0.000 0.395 153 K N 0.769 121.139 120.400 -0.051 0.000 2.097 153 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 153 K C 2.110 178.729 176.600 0.031 0.000 1.052 153 K CA 2.086 58.384 56.287 0.018 0.000 0.932 153 K CB -0.835 31.669 32.500 0.007 0.000 0.716 153 K HN 0.174 nan 8.250 nan 0.000 0.455 154 L N 0.506 121.742 121.223 0.021 0.000 1.976 154 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 154 L C 2.443 179.338 176.870 0.042 0.000 1.071 154 L CA 2.430 57.299 54.840 0.048 0.000 0.746 154 L CB -1.071 41.029 42.059 0.069 0.000 0.890 154 L HN 0.255 nan 8.230 nan 0.000 0.432 155 A N -0.758 122.082 122.820 0.033 0.000 1.884 155 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 155 A C 2.382 179.985 177.584 0.031 0.000 1.197 155 A CA 2.886 54.942 52.037 0.033 0.000 0.637 155 A CB -1.359 17.649 19.000 0.014 0.000 0.827 155 A HN 0.676 nan 8.150 nan 0.000 0.450 156 S N -0.222 115.490 115.700 0.020 0.000 2.423 156 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 156 S C 1.150 175.810 174.600 0.100 0.000 1.014 156 S CA 1.400 59.645 58.200 0.074 0.000 0.965 156 S CB -0.455 62.829 63.200 0.139 0.000 0.785 156 S HN 0.545 nan 8.310 nan 0.000 0.495 157 D N 1.411 121.855 120.400 0.072 0.000 2.355 157 D HA 0.384 5.024 4.640 -0.000 0.000 0.218 157 D C 1.824 178.140 176.300 0.026 0.000 1.004 157 D CA 0.708 54.737 54.000 0.050 0.000 0.880 157 D CB -0.091 40.730 40.800 0.035 0.000 0.911 157 D HN 0.499 nan 8.370 nan 0.000 0.528 158 A N 0.331 123.172 122.820 0.035 0.000 1.887 158 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 158 A C 1.944 179.562 177.584 0.057 0.000 1.198 158 A CA 0.291 52.344 52.037 0.026 0.000 0.628 158 A CB -0.190 18.829 19.000 0.032 0.000 0.847 158 A HN 0.061 nan 8.150 nan 0.000 0.449 159 I N 0.694 121.308 120.570 0.074 0.000 2.163 159 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 159 I C 2.551 178.748 176.117 0.134 0.000 1.085 159 I CA 1.491 62.845 61.300 0.091 0.000 1.347 159 I CB -1.674 36.380 38.000 0.090 0.000 1.044 159 I HN 0.463 nan 8.210 nan 0.000 0.408 160 Q N 0.415 120.311 119.800 0.159 0.000 2.152 160 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 160 Q C 2.398 178.587 176.000 0.315 0.000 0.985 160 Q CA 1.990 57.954 55.803 0.268 0.000 0.863 160 Q CB -0.262 28.590 28.738 0.189 0.000 0.904 160 Q HN 0.584 nan 8.270 nan 0.000 0.422 161 A N 1.014 123.923 122.820 0.149 0.000 1.892 161 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 161 A C 2.303 179.988 177.584 0.167 0.000 1.188 161 A CA 1.936 54.042 52.037 0.115 0.000 0.631 161 A CB -1.239 17.784 19.000 0.038 0.000 0.822 161 A HN 0.502 nan 8.150 nan 0.000 0.447 162 G N -0.164 108.717 108.800 0.134 0.000 2.404 162 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 162 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 162 G C 1.500 176.467 174.900 0.113 0.000 1.174 162 G CA 0.960 46.122 45.100 0.103 0.000 0.780 162 G HN 0.471 nan 8.290 nan 0.000 0.537 163 I N -0.628 120.022 120.570 0.132 0.000 2.236 163 I HA -0.246 3.924 4.170 -0.000 0.000 0.249 163 I C 2.474 178.529 176.117 -0.103 0.000 1.102 163 I CA 1.378 62.681 61.300 0.005 0.000 1.365 163 I CB -0.346 37.644 38.000 -0.018 0.000 1.051 163 I HN 0.309 nan 8.210 nan 0.000 0.420 164 W N 0.575 121.879 121.300 0.006 0.000 2.601 164 W HA 0.022 4.682 4.660 -0.000 0.000 0.292 164 W C 2.295 178.816 176.519 0.003 0.000 1.153 164 W CA 0.177 57.524 57.345 0.004 0.000 1.448 164 W CB -0.950 28.512 29.460 0.004 0.000 1.113 164 W HN -0.010 nan 8.180 nan 0.000 0.548 165 N N -0.284 118.558 118.700 0.237 0.000 2.463 165 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 165 N C -0.666 174.889 175.510 0.075 0.000 1.078 165 N CA 0.830 53.958 53.050 0.130 0.000 0.902 165 N CB -0.102 38.446 38.487 0.100 0.000 0.970 165 N HN 0.050 nan 8.380 nan 0.000 0.451 166 D N -0.746 119.692 120.400 0.063 0.000 2.375 166 D HA 0.247 4.887 4.640 -0.000 0.000 0.247 166 D C 0.869 177.174 176.300 0.009 0.000 1.061 166 D CA -0.458 53.560 54.000 0.031 0.000 0.834 166 D CB 1.305 42.122 40.800 0.027 0.000 1.247 166 D HN -0.176 nan 8.370 nan 0.000 0.489 167 L N 2.655 123.879 121.223 0.001 0.000 2.027 167 L HA 0.121 4.461 4.340 -0.000 0.000 0.206 167 L C 1.911 178.770 176.870 -0.017 0.000 1.074 167 L CA 1.017 55.850 54.840 -0.012 0.000 0.745 167 L CB -0.322 41.733 42.059 -0.008 0.000 0.898 167 L HN 0.594 nan 8.230 nan 0.000 0.433 168 G N 0.480 109.274 108.800 -0.009 0.000 3.090 168 G HA2 0.280 4.240 3.960 -0.000 0.000 0.259 168 G HA3 0.280 4.240 3.960 -0.000 0.000 0.259 168 G C -0.318 174.578 174.900 -0.007 0.000 0.797 168 G CA 0.595 45.690 45.100 -0.008 0.000 2.032 168 G HN 0.399 nan 8.290 nan 0.000 0.614 169 S N -1.603 114.087 115.700 -0.017 0.000 2.751 169 S HA 0.689 5.159 4.470 -0.000 0.000 0.289 169 S C -0.362 174.210 174.600 -0.047 0.000 0.965 169 S CA -0.276 57.914 58.200 -0.017 0.000 0.855 169 S CB 1.061 64.260 63.200 -0.000 0.000 1.068 169 S HN 1.810 nan 8.310 nan 0.000 0.462 170 G N 0.440 109.210 108.800 -0.051 0.000 2.325 170 G HA2 0.752 4.712 3.960 -0.000 0.000 0.295 170 G HA3 0.752 4.712 3.960 -0.000 0.000 0.295 170 G C -0.131 174.724 174.900 -0.076 0.000 1.274 170 G CA 0.780 45.822 45.100 -0.098 0.000 0.857 170 G HN 2.052 nan 8.290 nan 0.000 0.499 171 S N -1.168 114.468 115.700 -0.106 0.000 3.987 171 S HA -0.221 4.249 4.470 -0.000 0.000 0.627 171 S C 0.742 175.317 174.600 -0.042 0.000 2.101 171 S CA 0.977 59.135 58.200 -0.070 0.000 4.035 171 S CB -1.562 61.616 63.200 -0.038 0.000 0.223 171 S HN 1.026 nan 8.310 nan 0.000 0.734 172 N N 0.347 119.042 118.700 -0.009 0.000 2.418 172 N HA 0.573 5.313 4.740 -0.000 0.000 0.283 172 N C -0.997 174.539 175.510 0.044 0.000 1.267 172 N CA -0.431 52.630 53.050 0.018 0.000 0.975 172 N CB 0.519 39.016 38.487 0.017 0.000 1.167 172 N HN 0.326 nan 8.380 nan 0.000 0.581 173 V N 0.723 120.679 119.914 0.071 0.000 2.555 173 V HA 0.282 4.402 4.120 -0.000 0.000 0.302 173 V C -0.953 175.193 176.094 0.086 0.000 1.038 173 V CA -0.669 61.688 62.300 0.096 0.000 0.887 173 V CB 1.744 33.660 31.823 0.156 0.000 0.991 173 V HN 0.554 nan 8.190 nan 0.000 0.434 174 D N 2.306 122.747 120.400 0.068 0.000 2.256 174 D HA 0.749 5.389 4.640 -0.000 0.000 0.246 174 D C -0.832 175.489 176.300 0.036 0.000 1.042 174 D CA 0.014 54.048 54.000 0.058 0.000 0.841 174 D CB 2.224 43.088 40.800 0.106 0.000 1.223 174 D HN 0.299 nan 8.370 nan 0.000 0.470 175 V N 1.162 121.069 119.914 -0.012 0.000 2.971 175 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 175 V C -0.766 175.287 176.094 -0.068 0.000 1.130 175 V CA -0.830 61.426 62.300 -0.072 0.000 0.964 175 V CB 2.369 34.059 31.823 -0.222 0.000 1.029 175 V HN 0.751 nan 8.190 nan 0.000 0.427 176 C N 4.058 123.292 119.300 -0.109 0.000 2.686 176 C HA 0.883 5.343 4.460 -0.000 0.000 0.318 176 C C -1.088 173.779 174.990 -0.206 0.000 1.160 176 C CA -0.224 58.662 59.018 -0.220 0.000 1.396 176 C CB 0.825 28.314 27.740 -0.418 0.000 1.924 176 C HN 0.935 nan 8.230 nan 0.000 0.471 177 V N 4.375 124.167 119.914 -0.204 0.000 2.577 177 V HA 0.700 4.820 4.120 -0.000 0.000 0.303 177 V C -0.565 175.497 176.094 -0.052 0.000 1.042 177 V CA -0.623 61.627 62.300 -0.082 0.000 0.872 177 V CB 1.431 33.232 31.823 -0.036 0.000 0.998 177 V HN 0.892 nan 8.190 nan 0.000 0.423 178 M N 3.318 122.931 119.600 0.021 0.000 2.181 178 M HA 0.572 5.052 4.480 -0.000 0.000 0.323 178 M C -0.496 175.842 176.300 0.064 0.000 1.004 178 M CA -0.041 55.279 55.300 0.033 0.000 0.941 178 M CB 1.958 34.575 32.600 0.028 0.000 1.579 178 M HN 0.803 nan 8.290 nan 0.000 0.427 179 E N 2.403 122.646 120.200 0.071 0.000 2.171 179 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 179 E C 0.505 177.114 176.600 0.014 0.000 0.916 179 E CA -0.393 56.043 56.400 0.061 0.000 0.774 179 E CB 1.270 31.052 29.700 0.138 0.000 1.128 179 E HN 0.743 nan 8.360 nan 0.000 0.403 180 I N 2.874 123.420 120.570 -0.040 0.000 2.707 180 I HA -0.295 3.875 4.170 -0.000 0.000 0.266 180 I C 1.335 177.460 176.117 0.013 0.000 1.215 180 I CA 1.659 62.945 61.300 -0.022 0.000 1.442 180 I CB -0.258 37.710 38.000 -0.054 0.000 1.108 180 I HN 0.663 nan 8.210 nan 0.000 0.464 181 G N -0.122 108.694 108.800 0.026 0.000 2.687 181 G HA2 0.122 4.082 3.960 -0.000 0.000 0.201 181 G HA3 0.122 4.082 3.960 -0.000 0.000 0.201 181 G C 0.659 175.584 174.900 0.042 0.000 1.211 181 G CA -0.341 44.779 45.100 0.033 0.000 0.637 181 G HN 0.150 nan 8.290 nan 0.000 0.900 182 K N 0.913 121.341 120.400 0.047 0.000 2.273 182 K HA 0.347 4.667 4.320 -0.000 0.000 0.240 182 K C -0.283 176.352 176.600 0.058 0.000 1.056 182 K CA -0.571 55.748 56.287 0.052 0.000 0.910 182 K CB 0.507 33.041 32.500 0.056 0.000 1.196 182 K HN -0.052 nan 8.250 nan 0.000 0.509 183 D N -0.324 120.111 120.400 0.059 0.000 2.206 183 D HA 0.268 4.908 4.640 -0.000 0.000 0.272 183 D C -0.636 175.702 176.300 0.063 0.000 1.196 183 D CA 0.196 54.237 54.000 0.068 0.000 1.012 183 D CB 0.189 41.030 40.800 0.068 0.000 1.139 183 D HN 0.551 nan 8.370 nan 0.000 0.522 184 A N -0.409 122.449 122.820 0.064 0.000 2.427 184 A HA 0.538 4.857 4.320 -0.000 0.000 0.298 184 A C -1.224 176.358 177.584 -0.003 0.000 1.036 184 A CA -0.558 51.483 52.037 0.007 0.000 0.701 184 A CB 1.112 20.132 19.000 0.033 0.000 1.250 184 A HN 0.351 nan 8.150 nan 0.000 0.412 185 E N 1.064 121.227 120.200 -0.061 0.000 2.176 185 E HA 0.351 4.701 4.350 -0.000 0.000 0.267 185 E C -1.697 174.865 176.600 -0.065 0.000 0.893 185 E CA -0.539 55.844 56.400 -0.028 0.000 0.761 185 E CB 2.142 31.828 29.700 -0.023 0.000 1.133 185 E HN 0.544 nan 8.360 nan 0.000 0.409 186 Y N 4.249 124.461 120.300 -0.146 0.000 2.404 186 Y HA 0.297 4.847 4.550 -0.000 0.000 0.344 186 Y C -1.014 174.851 175.900 -0.058 0.000 0.970 186 Y CA -1.240 56.761 58.100 -0.165 0.000 1.180 186 Y CB 0.384 38.820 38.460 -0.041 0.000 1.138 186 Y HN 0.479 nan 8.280 nan 0.000 0.510 187 L N 8.051 129.066 121.223 -0.346 0.000 2.494 187 L HA 0.424 4.764 4.340 -0.000 0.000 0.251 187 L C 0.332 176.960 176.870 -0.402 0.000 1.119 187 L CA -0.539 54.121 54.840 -0.299 0.000 1.026 187 L CB 0.203 42.196 42.059 -0.110 0.000 1.370 187 L HN 0.503 nan 8.230 nan 0.000 0.426 188 R N 3.266 123.357 120.500 -0.681 0.000 2.446 188 R HA -0.006 4.334 4.340 -0.000 0.000 0.325 188 R C -0.211 175.989 176.300 -0.165 0.000 0.997 188 R CA 0.191 56.012 56.100 -0.465 0.000 1.010 188 R CB -0.003 30.047 30.300 -0.417 0.000 0.946 188 R HN 0.580 nan 8.270 nan 0.000 0.422 189 N N 3.453 122.114 118.700 -0.065 0.000 2.791 189 N HA -0.254 4.486 4.740 -0.000 0.000 0.250 189 N C -0.220 175.319 175.510 0.049 0.000 1.082 189 N CA 1.008 54.061 53.050 0.005 0.000 0.680 189 N CB -1.871 36.609 38.487 -0.011 0.000 0.918 189 N HN 0.743 nan 8.380 nan 0.000 0.555 190 Y N 0.042 120.302 120.300 -0.067 0.000 2.315 190 Y HA 0.065 4.615 4.550 -0.000 0.000 0.288 190 Y C 0.574 176.458 175.900 -0.027 0.000 1.154 190 Y CA 1.424 59.492 58.100 -0.053 0.000 1.229 190 Y CB 0.315 38.746 38.460 -0.048 0.000 0.980 190 Y HN 0.430 nan 8.280 nan 0.000 0.540 191 L N -0.850 120.396 121.223 0.039 0.000 2.283 191 L HA 0.404 4.743 4.340 -0.000 0.000 0.259 191 L C 0.071 176.937 176.870 -0.008 0.000 1.027 191 L CA -0.213 54.596 54.840 -0.052 0.000 0.828 191 L CB 2.411 44.488 42.059 0.030 0.000 1.380 191 L HN 0.081 nan 8.230 nan 0.000 0.425 192 T N -4.214 110.333 114.554 -0.011 0.000 3.948 192 T HA 0.180 4.530 4.350 -0.000 0.000 0.303 192 T C -1.890 172.819 174.700 0.015 0.000 0.942 192 T CA -0.532 61.568 62.100 -0.001 0.000 1.028 192 T CB 0.110 68.969 68.868 -0.016 0.000 1.154 192 T HN 0.349 nan 8.240 nan 0.000 0.471 193 P HA -0.142 nan 4.420 nan 0.000 0.215 193 P C -0.019 177.305 177.300 0.039 0.000 1.163 193 P CA 1.144 64.302 63.100 0.098 0.000 0.894 193 P CB -0.123 31.713 31.700 0.227 0.000 0.791 194 N N 0.261 118.942 118.700 -0.031 0.000 2.430 194 N HA 0.291 5.031 4.740 -0.000 0.000 0.265 194 N C -0.611 174.874 175.510 -0.041 0.000 1.100 194 N CA -0.033 52.969 53.050 -0.079 0.000 0.961 194 N CB 1.046 39.441 38.487 -0.154 0.000 1.075 194 N HN -0.076 nan 8.380 nan 0.000 0.478 195 V N 2.032 121.928 119.914 -0.029 0.000 2.777 195 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 195 V C 0.185 176.270 176.094 -0.015 0.000 1.112 195 V CA -0.964 61.327 62.300 -0.016 0.000 0.917 195 V CB 2.520 34.340 31.823 -0.006 0.000 1.018 195 V HN 0.567 nan 8.190 nan 0.000 0.426 196 R N 2.527 123.020 120.500 -0.012 0.000 2.537 196 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 196 R C 0.232 176.532 176.300 0.000 0.000 1.058 196 R CA -0.315 55.781 56.100 -0.008 0.000 1.057 196 R CB 0.787 31.085 30.300 -0.003 0.000 0.973 196 R HN 0.907 nan 8.270 nan 0.000 0.438 197 E N 2.263 122.465 120.200 0.003 0.000 2.392 197 E HA -0.006 4.344 4.350 -0.000 0.000 0.259 197 E C -0.723 175.883 176.600 0.010 0.000 1.108 197 E CA -0.532 55.873 56.400 0.007 0.000 0.916 197 E CB 0.512 30.217 29.700 0.009 0.000 0.989 197 E HN 0.516 nan 8.360 nan 0.000 0.432 198 E N 1.387 121.592 120.200 0.009 0.000 2.415 198 E HA -0.037 4.313 4.350 -0.000 0.000 0.263 198 E C -0.358 176.251 176.600 0.016 0.000 0.995 198 E CA -0.159 56.247 56.400 0.010 0.000 0.915 198 E CB 0.551 30.252 29.700 0.003 0.000 0.951 198 E HN 0.357 nan 8.360 nan 0.000 0.449 199 K N 2.558 122.975 120.400 0.027 0.000 2.285 199 K HA -0.123 4.197 4.320 -0.000 0.000 0.255 199 K C 0.901 177.514 176.600 0.022 0.000 1.000 199 K CA 0.108 56.424 56.287 0.048 0.000 0.887 199 K CB 0.496 33.054 32.500 0.097 0.000 0.997 199 K HN 0.487 nan 8.250 nan 0.000 0.510 200 Q N 0.954 120.775 119.800 0.035 0.000 2.061 200 Q HA -0.006 4.334 4.340 -0.000 0.000 0.195 200 Q C -0.243 175.706 176.000 -0.084 0.000 0.967 200 Q CA 1.610 57.409 55.803 -0.006 0.000 0.829 200 Q CB 0.383 29.134 28.738 0.022 0.000 0.900 200 Q HN 0.308 nan 8.270 nan 0.000 0.450 201 K N -0.939 119.350 120.400 -0.185 0.000 2.258 201 K HA 0.488 4.808 4.320 -0.000 0.000 0.236 201 K C -1.066 175.169 176.600 -0.609 0.000 1.008 201 K CA -0.677 55.353 56.287 -0.429 0.000 0.869 201 K CB 1.898 34.035 32.500 -0.606 0.000 1.171 201 K HN -0.147 nan 8.250 nan 0.000 0.447 202 S N 0.876 116.250 115.700 -0.544 0.000 2.422 202 S HA 0.238 4.708 4.470 -0.000 0.000 0.308 202 S C -0.374 173.910 174.600 -0.527 0.000 1.097 202 S CA -0.551 57.410 58.200 -0.398 0.000 1.099 202 S CB 0.081 63.155 63.200 -0.209 0.000 0.976 202 S HN 0.519 nan 8.310 nan 0.000 0.471 203 Y N 2.856 123.077 120.300 -0.131 0.000 2.471 203 Y HA 0.273 4.823 4.550 -0.000 0.000 0.286 203 Y C 1.136 176.815 175.900 -0.368 0.000 1.188 203 Y CA -0.217 57.737 58.100 -0.243 0.000 1.286 203 Y CB -0.114 38.237 38.460 -0.182 0.000 1.072 203 Y HN 0.524 nan 8.280 nan 0.000 0.517 204 K N 1.060 121.391 120.400 -0.115 0.000 2.447 204 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 204 K C -0.836 175.678 176.600 -0.144 0.000 1.031 204 K CA -0.027 56.227 56.287 -0.055 0.000 1.019 204 K CB 0.133 32.638 32.500 0.009 0.000 0.918 204 K HN -0.049 nan 8.250 nan 0.000 0.476 205 F N 5.179 125.158 119.950 0.047 0.000 2.382 205 F HA 0.261 4.788 4.527 -0.000 0.000 0.331 205 F C -1.304 174.510 175.800 0.022 0.000 1.121 205 F CA -1.906 56.116 58.000 0.037 0.000 1.183 205 F CB 0.327 39.348 39.000 0.035 0.000 1.207 205 F HN 0.513 nan 8.300 nan 0.000 0.555 206 P HA 0.186 nan 4.420 nan 0.000 0.281 206 P C -0.790 176.580 177.300 0.115 0.000 1.286 206 P CA -0.469 62.701 63.100 0.116 0.000 0.772 206 P CB 0.507 32.257 31.700 0.083 0.000 0.862 207 R N 2.268 122.818 120.500 0.084 0.000 2.504 207 R HA 0.152 4.492 4.340 -0.000 0.000 0.302 207 R C 1.377 177.703 176.300 0.043 0.000 0.893 207 R CA 1.393 57.527 56.100 0.058 0.000 1.138 207 R CB -0.784 29.540 30.300 0.040 0.000 0.880 207 R HN 0.888 nan 8.270 nan 0.000 0.415 208 G N 1.921 110.738 108.800 0.029 0.000 2.134 208 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 208 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 208 G C 0.697 175.606 174.900 0.016 0.000 0.993 208 G CA 0.208 45.318 45.100 0.017 0.000 0.669 208 G HN 0.614 nan 8.290 nan 0.000 0.519 209 T N 0.737 115.303 114.554 0.020 0.000 2.942 209 T HA 0.125 4.474 4.350 -0.000 0.000 0.265 209 T C 1.382 176.064 174.700 -0.029 0.000 1.062 209 T CA 1.575 63.686 62.100 0.018 0.000 1.139 209 T CB 0.088 68.992 68.868 0.060 0.000 0.883 209 T HN 0.475 nan 8.240 nan 0.000 0.468 210 T N 2.888 117.405 114.554 -0.062 0.000 2.780 210 T HA 0.594 4.944 4.350 -0.000 0.000 0.294 210 T C 0.085 174.760 174.700 -0.041 0.000 0.949 210 T CA -0.680 61.377 62.100 -0.073 0.000 1.074 210 T CB 1.127 69.934 68.868 -0.103 0.000 0.910 210 T HN 0.277 nan 8.240 nan 0.000 0.501 211 A N 3.569 126.368 122.820 -0.035 0.000 2.409 211 A HA 0.559 4.879 4.320 -0.000 0.000 0.262 211 A C -0.012 177.558 177.584 -0.023 0.000 1.113 211 A CA -0.482 51.541 52.037 -0.022 0.000 0.790 211 A CB 0.148 19.138 19.000 -0.017 0.000 1.046 211 A HN 0.696 nan 8.150 nan 0.000 0.496 212 V N 4.168 124.072 119.914 -0.017 0.000 2.555 212 V HA 0.285 4.405 4.120 -0.000 0.000 0.302 212 V C 0.816 176.904 176.094 -0.011 0.000 1.038 212 V CA -0.312 61.979 62.300 -0.016 0.000 0.887 212 V CB 1.586 33.401 31.823 -0.014 0.000 0.991 212 V HN 0.931 nan 8.190 nan 0.000 0.434 213 L N 2.492 123.709 121.223 -0.011 0.000 2.425 213 L HA 0.350 4.690 4.340 -0.000 0.000 0.215 213 L C 0.614 177.480 176.870 -0.007 0.000 1.065 213 L CA 0.717 55.552 54.840 -0.008 0.000 0.842 213 L CB 0.177 42.231 42.059 -0.008 0.000 1.033 213 L HN 0.594 nan 8.230 nan 0.000 0.474 214 K N -0.816 119.580 120.400 -0.007 0.000 2.548 214 K HA 0.545 4.865 4.320 -0.000 0.000 0.282 214 K C -1.178 175.418 176.600 -0.006 0.000 1.006 214 K CA -0.685 55.598 56.287 -0.006 0.000 0.892 214 K CB 2.809 35.306 32.500 -0.005 0.000 1.499 214 K HN -0.172 nan 8.250 nan 0.000 0.433 215 E N 0.364 120.561 120.200 -0.005 0.000 2.396 215 E HA 0.483 4.833 4.350 -0.000 0.000 0.280 215 E C -1.750 174.848 176.600 -0.003 0.000 1.065 215 E CA -0.406 55.991 56.400 -0.005 0.000 0.831 215 E CB 1.769 31.466 29.700 -0.004 0.000 1.272 215 E HN 0.703 nan 8.360 nan 0.000 0.443 216 S N 1.043 116.741 115.700 -0.003 0.000 2.761 216 S HA 0.515 4.985 4.470 -0.000 0.000 0.290 216 S C -1.392 173.207 174.600 -0.001 0.000 1.222 216 S CA -0.665 57.534 58.200 -0.002 0.000 0.954 216 S CB 0.327 63.526 63.200 -0.002 0.000 1.281 216 S HN 0.347 nan 8.310 nan 0.000 0.527 217 I N 2.325 122.894 120.570 -0.001 0.000 2.948 217 I HA 0.347 4.517 4.170 -0.000 0.000 0.308 217 I C 0.100 176.217 176.117 -0.000 0.000 1.478 217 I CA -0.696 60.604 61.300 -0.000 0.000 0.843 217 I CB 0.801 38.801 38.000 0.000 0.000 2.100 217 I HN 0.715 nan 8.210 nan 0.000 0.625 218 V N -0.529 119.385 119.914 -0.001 0.000 3.014 218 V HA -0.089 4.031 4.120 -0.000 0.000 0.277 218 V C 0.845 176.939 176.094 0.000 0.000 1.455 218 V CA 0.213 62.513 62.300 -0.000 0.000 1.467 218 V CB 0.063 31.886 31.823 -0.001 0.000 0.913 218 V HN 0.662 nan 8.190 nan 0.000 0.529 219 N N 1.779 120.480 118.700 0.000 0.000 2.445 219 N HA 0.560 5.300 4.740 -0.000 0.000 0.264 219 N C 0.252 175.763 175.510 0.001 0.000 1.227 219 N CA -0.370 52.680 53.050 0.000 0.000 0.963 219 N CB 1.304 39.791 38.487 0.000 0.000 1.188 219 N HN 0.799 nan 8.380 nan 0.000 0.491 220 I N -0.841 119.729 120.570 0.001 0.000 3.861 220 I HA 0.160 4.330 4.170 -0.000 0.000 0.267 220 I C 0.557 176.675 176.117 0.001 0.000 0.933 220 I CA -0.293 61.008 61.300 0.001 0.000 2.302 220 I CB -0.135 37.866 38.000 0.002 0.000 1.574 220 I HN 0.570 nan 8.210 nan 0.000 0.472 221 C N 1.096 120.396 119.300 0.001 0.000 2.411 221 C HA 0.473 4.933 4.460 -0.000 0.000 0.358 221 C C 0.218 175.208 174.990 0.001 0.000 1.349 221 C CA -0.861 58.158 59.018 0.001 0.000 2.326 221 C CB 0.488 28.229 27.740 0.002 0.000 2.166 221 C HN 0.576 nan 8.230 nan 0.000 0.609 222 D N 0.000 120.401 120.400 0.001 0.000 6.856 222 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 222 D CA 0.000 54.000 54.000 0.001 0.000 0.868 222 D CB 0.000 40.800 40.800 0.001 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683