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 1jl4_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.036 0.000 0.988 1 K CA 0.000 nan 56.287 nan 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 K N 0.993 121.418 120.400 0.042 0.000 2.298 2 K HA 0.576 4.896 4.320 0.000 0.000 0.280 2 K C -0.841 175.787 176.600 0.047 0.000 1.032 2 K CA -0.344 55.969 56.287 0.043 0.000 0.958 2 K CB 1.206 33.735 32.500 0.047 0.000 0.978 2 K HN 0.387 nan 8.250 nan 0.000 0.472 3 V N 5.388 125.328 119.914 0.044 0.000 2.384 3 V HA 0.294 4.414 4.120 0.000 0.000 0.287 3 V C -0.715 175.404 176.094 0.043 0.000 1.020 3 V CA -0.844 61.484 62.300 0.046 0.000 0.850 3 V CB 1.630 33.483 31.823 0.050 0.000 0.987 3 V HN 0.581 nan 8.190 nan 0.000 0.436 4 V N 6.643 126.581 119.914 0.039 0.000 2.513 4 V HA 0.525 4.645 4.120 0.000 0.000 0.299 4 V C -0.181 175.921 176.094 0.014 0.000 1.035 4 V CA -0.606 61.711 62.300 0.027 0.000 0.889 4 V CB 1.887 33.724 31.823 0.023 0.000 0.988 4 V HN 0.617 nan 8.190 nan 0.000 0.440 5 L N 3.822 125.057 121.223 0.020 0.000 2.317 5 L HA 0.879 5.219 4.340 0.000 0.000 0.281 5 L C 0.602 177.471 176.870 -0.002 0.000 1.024 5 L CA -0.206 54.646 54.840 0.019 0.000 0.810 5 L CB 1.714 43.844 42.059 0.118 0.000 1.240 5 L HN 0.784 nan 8.230 nan 0.000 0.427 6 G N 1.699 110.482 108.800 -0.027 0.000 2.630 6 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 6 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 6 G C -1.443 173.476 174.900 0.031 0.000 1.285 6 G CA -0.645 44.446 45.100 -0.014 0.000 0.958 6 G HN 0.459 nan 8.290 nan 0.000 0.479 7 K N 0.901 121.320 120.400 0.032 0.000 2.244 7 K HA 0.320 4.640 4.320 0.000 0.000 0.260 7 K C 0.036 176.710 176.600 0.123 0.000 0.951 7 K CA -0.755 55.603 56.287 0.119 0.000 0.826 7 K CB 2.210 34.736 32.500 0.044 0.000 1.108 7 K HN 0.330 nan 8.250 nan 0.000 0.433 8 K N 1.097 121.599 120.400 0.171 0.000 2.548 8 K HA -0.185 4.135 4.320 0.000 0.000 0.277 8 K C 0.834 177.487 176.600 0.087 0.000 1.001 8 K CA 1.774 58.129 56.287 0.113 0.000 1.102 8 K CB 0.039 32.613 32.500 0.124 0.000 0.848 8 K HN 0.935 nan 8.250 nan 0.000 0.487 9 G N 2.827 111.659 108.800 0.054 0.000 2.212 9 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 9 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 9 G C 0.136 175.056 174.900 0.032 0.000 0.978 9 G CA 0.572 45.697 45.100 0.041 0.000 0.632 9 G HN 0.700 nan 8.290 nan 0.000 0.537 10 D N -0.177 120.241 120.400 0.030 0.000 2.529 10 D HA 0.707 5.347 4.640 0.000 0.000 0.273 10 D C 0.450 176.750 176.300 -0.001 0.000 1.197 10 D CA 0.273 54.281 54.000 0.013 0.000 1.070 10 D CB 0.996 41.802 40.800 0.009 0.000 1.134 10 D HN 0.031 nan 8.370 nan 0.000 0.590 11 T N 0.092 114.640 114.554 -0.011 0.000 2.855 11 T HA 0.572 4.922 4.350 0.000 0.000 0.281 11 T C -0.392 174.289 174.700 -0.031 0.000 1.007 11 T CA -0.689 61.398 62.100 -0.022 0.000 1.009 11 T CB 1.288 70.142 68.868 -0.022 0.000 0.983 11 T HN 0.261 nan 8.240 nan 0.000 0.455 12 V N 0.176 120.064 119.914 -0.044 0.000 3.046 12 V HA 0.804 4.924 4.120 0.000 0.000 0.316 12 V C -0.727 175.331 176.094 -0.060 0.000 1.104 12 V CA -1.119 61.151 62.300 -0.049 0.000 1.006 12 V CB 2.060 33.851 31.823 -0.054 0.000 1.058 12 V HN 0.919 nan 8.190 nan 0.000 0.440 13 E N 1.728 121.898 120.200 -0.050 0.000 2.220 13 E HA 0.545 4.895 4.350 0.000 0.000 0.256 13 E C -1.888 174.689 176.600 -0.038 0.000 0.881 13 E CA -0.760 55.610 56.400 -0.050 0.000 0.766 13 E CB 1.698 31.378 29.700 -0.034 0.000 1.187 13 E HN 0.682 nan 8.360 nan 0.000 0.419 14 L N 3.833 125.025 121.223 -0.052 0.000 2.292 14 L HA 0.347 4.687 4.340 0.000 0.000 0.284 14 L C 0.498 177.394 176.870 0.044 0.000 1.065 14 L CA -0.141 54.693 54.840 -0.010 0.000 0.806 14 L CB 1.316 43.352 42.059 -0.038 0.000 1.175 14 L HN 0.613 nan 8.230 nan 0.000 0.431 15 T N -0.939 113.652 114.554 0.062 0.000 2.934 15 T HA 0.560 4.910 4.350 0.000 0.000 0.283 15 T C -0.276 174.497 174.700 0.123 0.000 1.005 15 T CA -0.731 61.414 62.100 0.075 0.000 1.041 15 T CB 1.522 70.411 68.868 0.036 0.000 1.042 15 T HN 0.640 nan 8.240 nan 0.000 0.505 16 c N 2.739 121.415 118.600 0.126 0.000 2.892 16 c HA 0.580 5.150 4.570 0.000 0.000 0.360 16 c C -0.395 173.785 174.090 0.150 0.000 1.054 16 c CA -0.280 56.142 56.329 0.155 0.000 1.326 16 c CB -0.319 42.318 42.510 0.211 0.000 1.806 16 c HN 1.075 nan 8.230 nan 0.000 0.490 17 T N 4.559 119.172 114.554 0.099 0.000 2.794 17 T HA 0.790 5.140 4.350 0.000 0.000 0.280 17 T C 0.294 175.061 174.700 0.111 0.000 0.987 17 T CA 0.053 62.192 62.100 0.066 0.000 0.993 17 T CB 1.649 70.529 68.868 0.020 0.000 0.939 17 T HN 1.016 nan 8.240 nan 0.000 0.449 18 A N 2.534 125.451 122.820 0.161 0.000 2.793 18 A HA 0.937 5.257 4.320 0.000 0.000 0.236 18 A C 0.349 177.988 177.584 0.092 0.000 1.242 18 A CA -0.599 51.521 52.037 0.138 0.000 0.885 18 A CB 1.021 20.139 19.000 0.197 0.000 1.436 18 A HN 0.670 nan 8.150 nan 0.000 0.483 19 S N -0.828 114.915 115.700 0.073 0.000 2.561 19 S HA 0.446 4.916 4.470 0.000 0.000 0.282 19 S C -0.958 173.675 174.600 0.056 0.000 1.123 19 S CA 0.325 58.554 58.200 0.048 0.000 1.011 19 S CB 0.258 63.476 63.200 0.029 0.000 1.244 19 S HN 1.130 nan 8.310 nan 0.000 0.503 20 Q N 1.194 121.017 119.800 0.037 0.000 2.423 20 Q HA -0.209 4.131 4.340 0.000 0.000 0.368 20 Q C -0.535 175.493 176.000 0.048 0.000 1.371 20 Q CA 0.556 56.382 55.803 0.038 0.000 1.106 20 Q CB -1.772 26.991 28.738 0.041 0.000 1.263 20 Q HN 0.590 nan 8.270 nan 0.000 0.325 21 K N 2.476 122.890 120.400 0.023 0.000 2.264 21 K HA -0.087 4.233 4.320 0.000 0.000 0.262 21 K C 0.032 176.642 176.600 0.016 0.000 1.247 21 K CA 0.970 57.257 56.287 0.001 0.000 1.248 21 K CB 0.044 32.533 32.500 -0.018 0.000 0.825 21 K HN 0.695 nan 8.250 nan 0.000 0.468 22 K N 1.459 121.888 120.400 0.049 0.000 2.636 22 K HA 0.034 4.354 4.320 0.000 0.000 0.268 22 K C -1.212 175.484 176.600 0.160 0.000 0.958 22 K CA -0.612 55.720 56.287 0.074 0.000 0.875 22 K CB 0.346 32.885 32.500 0.065 0.000 1.382 22 K HN 0.202 nan 8.250 nan 0.000 0.405 23 S N 3.979 119.776 115.700 0.162 0.000 3.570 23 S HA 0.075 4.545 4.470 0.000 0.000 0.259 23 S C 0.950 175.682 174.600 0.221 0.000 1.150 23 S CA -0.392 57.968 58.200 0.268 0.000 1.139 23 S CB -1.112 62.234 63.200 0.244 0.000 1.624 23 S HN 0.534 nan 8.310 nan 0.000 0.525 24 I N 0.657 121.363 120.570 0.226 0.000 4.575 24 I HA 0.357 4.527 4.170 0.000 0.000 0.212 24 I C 0.210 176.367 176.117 0.067 0.000 1.552 24 I CA -1.052 60.317 61.300 0.115 0.000 1.147 24 I CB 0.925 38.976 38.000 0.085 0.000 1.680 24 I HN 0.328 nan 8.210 nan 0.000 0.682 25 Q N 0.983 120.772 119.800 -0.018 0.000 2.290 25 Q HA 0.445 4.785 4.340 0.000 0.000 0.259 25 Q C -1.390 174.522 176.000 -0.147 0.000 0.941 25 Q CA -0.441 55.322 55.803 -0.067 0.000 0.912 25 Q CB 1.221 29.899 28.738 -0.100 0.000 1.244 25 Q HN 0.415 nan 8.270 nan 0.000 0.441 26 F N 1.648 121.348 119.950 -0.416 0.000 2.686 26 F HA 0.703 5.230 4.527 0.000 0.000 0.311 26 F C -1.721 173.889 175.800 -0.316 0.000 1.128 26 F CA -0.817 56.873 58.000 -0.517 0.000 0.946 26 F CB 1.214 39.678 39.000 -0.893 0.000 1.336 26 F HN 0.723 nan 8.300 nan 0.000 0.457 27 H N -1.498 117.258 119.070 -0.524 0.000 3.042 27 H HA 0.466 5.022 4.556 0.000 0.000 0.346 27 H C -2.551 172.630 175.328 -0.245 0.000 1.294 27 H CA -1.370 54.353 56.048 -0.541 0.000 1.141 27 H CB 1.457 31.020 29.762 -0.331 0.000 1.872 27 H HN 0.765 nan 8.280 nan 0.000 0.541 28 W N 2.430 123.762 121.300 0.053 0.000 2.532 28 W HA 0.413 5.073 4.660 0.000 0.000 0.321 28 W C -0.531 175.979 176.519 -0.015 0.000 1.037 28 W CA -0.459 56.941 57.345 0.092 0.000 1.220 28 W CB 1.982 31.517 29.460 0.125 0.000 1.361 28 W HN 0.559 nan 8.180 nan 0.000 0.468 29 K N 1.947 122.398 120.400 0.085 0.000 2.346 29 K HA 0.631 4.951 4.320 0.000 0.000 0.238 29 K C -0.257 176.409 176.600 0.111 0.000 1.039 29 K CA -1.143 55.151 56.287 0.012 0.000 0.861 29 K CB 1.126 33.541 32.500 -0.141 0.000 1.278 29 K HN 0.414 nan 8.250 nan 0.000 0.460 30 N N -1.124 117.592 118.700 0.027 0.000 2.725 30 N HA 0.056 4.796 4.740 0.000 0.000 0.312 30 N C 0.737 176.175 175.510 -0.121 0.000 1.295 30 N CA -0.304 52.687 53.050 -0.098 0.000 0.914 30 N CB 0.242 38.639 38.487 -0.150 0.000 1.177 30 N HN 0.620 nan 8.380 nan 0.000 0.601 31 S N -0.509 115.079 115.700 -0.186 0.000 2.374 31 S HA -0.231 4.239 4.470 0.000 0.000 0.227 31 S C 0.848 175.400 174.600 -0.080 0.000 1.037 31 S CA 1.401 59.526 58.200 -0.125 0.000 1.024 31 S CB -1.187 61.928 63.200 -0.142 0.000 0.861 31 S HN 0.702 nan 8.310 nan 0.000 0.456 32 N N 1.789 120.444 118.700 -0.075 0.000 2.485 32 N HA 0.094 4.834 4.740 0.000 0.000 0.199 32 N C -0.407 175.074 175.510 -0.049 0.000 1.236 32 N CA 0.230 53.249 53.050 -0.053 0.000 0.852 32 N CB -0.107 38.352 38.487 -0.045 0.000 1.018 32 N HN 0.307 nan 8.380 nan 0.000 0.457 33 Q N -0.638 119.128 119.800 -0.057 0.000 2.480 33 Q HA -0.212 4.128 4.340 0.000 0.000 0.265 33 Q C -0.571 175.386 176.000 -0.072 0.000 1.072 33 Q CA 0.797 56.562 55.803 -0.064 0.000 1.018 33 Q CB -1.975 26.733 28.738 -0.051 0.000 1.433 33 Q HN 0.564 nan 8.270 nan 0.000 0.513 34 I N 1.500 122.036 120.570 -0.057 0.000 2.379 34 I HA 0.052 4.222 4.170 0.000 0.000 0.290 34 I C 1.055 177.136 176.117 -0.061 0.000 1.063 34 I CA 0.216 61.487 61.300 -0.048 0.000 1.351 34 I CB 0.501 38.487 38.000 -0.023 0.000 1.410 34 I HN -0.177 nan 8.210 nan 0.000 0.505 35 K N 6.561 126.899 120.400 -0.103 0.000 2.412 35 K HA 0.147 4.467 4.320 0.000 0.000 0.284 35 K C 0.838 177.410 176.600 -0.046 0.000 1.046 35 K CA -0.034 56.170 56.287 -0.138 0.000 0.999 35 K CB 0.917 33.305 32.500 -0.186 0.000 0.941 35 K HN 0.602 nan 8.250 nan 0.000 0.474 36 I N 3.414 123.987 120.570 0.004 0.000 2.494 36 I HA -0.080 4.090 4.170 0.000 0.000 0.250 36 I C 0.687 176.816 176.117 0.020 0.000 1.112 36 I CA 0.670 61.991 61.300 0.034 0.000 1.438 36 I CB -0.438 37.609 38.000 0.078 0.000 1.111 36 I HN 0.472 nan 8.210 nan 0.000 0.431 37 L N -1.813 119.427 121.223 0.028 0.000 2.710 37 L HA 0.897 5.237 4.340 0.000 0.000 0.260 37 L C -0.891 175.936 176.870 -0.072 0.000 0.993 37 L CA -0.404 54.443 54.840 0.011 0.000 0.877 37 L CB 1.498 43.587 42.059 0.050 0.000 1.461 37 L HN 0.015 nan 8.230 nan 0.000 0.413 38 G N 0.413 109.097 108.800 -0.193 0.000 2.488 38 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 38 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 38 G C -2.121 172.521 174.900 -0.431 0.000 1.339 38 G CA -0.451 44.308 45.100 -0.570 0.000 0.803 38 G HN 1.111 nan 8.290 nan 0.000 0.482 39 N N -0.183 118.232 118.700 -0.475 0.000 2.400 39 N HA 0.395 5.135 4.740 0.000 0.000 0.288 39 N C -0.758 174.753 175.510 0.003 0.000 1.024 39 N CA -0.613 52.396 53.050 -0.069 0.000 0.894 39 N CB 2.544 41.101 38.487 0.117 0.000 1.173 39 N HN 0.658 nan 8.380 nan 0.000 0.487 40 Q N 1.911 121.770 119.800 0.097 0.000 2.368 40 Q HA 0.449 4.789 4.340 0.000 0.000 0.256 40 Q C 0.875 177.007 176.000 0.220 0.000 0.980 40 Q CA 0.053 55.926 55.803 0.117 0.000 0.887 40 Q CB 0.441 29.247 28.738 0.114 0.000 1.221 40 Q HN 0.903 nan 8.270 nan 0.000 0.458 41 G N 3.063 111.964 108.800 0.169 0.000 2.620 41 G HA2 -0.383 3.577 3.960 0.000 0.000 0.315 41 G HA3 -0.383 3.577 3.960 0.000 0.000 0.315 41 G C 0.343 175.406 174.900 0.271 0.000 1.179 41 G CA 0.495 45.736 45.100 0.235 0.000 0.971 41 G HN 1.104 nan 8.290 nan 0.000 0.544 42 S N -0.083 115.866 115.700 0.415 0.000 2.754 42 S HA 0.671 5.141 4.470 0.000 0.000 0.247 42 S C -0.174 174.095 174.600 -0.552 0.000 1.031 42 S CA -0.268 57.931 58.200 -0.002 0.000 1.014 42 S CB 0.300 63.479 63.200 -0.034 0.000 0.918 42 S HN 0.496 nan 8.310 nan 0.000 0.519 43 F N 1.165 121.179 119.950 0.107 0.000 2.523 43 F HA 0.653 5.180 4.527 0.000 0.000 0.329 43 F C -0.222 175.647 175.800 0.116 0.000 1.061 43 F CA -1.648 56.410 58.000 0.097 0.000 0.967 43 F CB 1.036 40.073 39.000 0.060 0.000 1.218 43 F HN 0.035 nan 8.300 nan 0.000 0.480 44 L N 2.222 123.539 121.223 0.156 0.000 2.276 44 L HA 0.586 4.926 4.340 0.000 0.000 0.286 44 L C -0.066 176.882 176.870 0.130 0.000 1.061 44 L CA 0.105 55.037 54.840 0.154 0.000 0.807 44 L CB 0.700 42.847 42.059 0.146 0.000 1.177 44 L HN 0.732 nan 8.230 nan 0.000 0.429 45 T N 1.757 116.362 114.554 0.086 0.000 2.841 45 T HA 0.562 4.912 4.350 0.000 0.000 0.283 45 T C -0.482 174.241 174.700 0.038 0.000 1.000 45 T CA -0.950 61.188 62.100 0.064 0.000 0.977 45 T CB 1.315 70.211 68.868 0.047 0.000 0.979 45 T HN 0.582 nan 8.240 nan 0.000 0.446 46 K N 2.065 122.486 120.400 0.036 0.000 2.394 46 K HA 0.563 4.883 4.320 0.000 0.000 0.260 46 K C 0.576 177.186 176.600 0.016 0.000 0.967 46 K CA -0.874 55.427 56.287 0.024 0.000 0.855 46 K CB 2.028 34.545 32.500 0.028 0.000 1.101 46 K HN 0.870 nan 8.250 nan 0.000 0.433 47 G N 2.671 111.475 108.800 0.007 0.000 2.621 47 G HA2 0.287 4.247 3.960 0.000 0.000 0.271 47 G HA3 0.287 4.247 3.960 0.000 0.000 0.271 47 G C -2.440 172.463 174.900 0.005 0.000 1.236 47 G CA -1.101 44.001 45.100 0.003 0.000 0.958 47 G HN 0.291 nan 8.290 nan 0.000 0.512 48 P HA 0.273 nan 4.420 nan 0.000 0.280 48 P C -0.452 176.851 177.300 0.005 0.000 1.300 48 P CA -0.236 62.867 63.100 0.005 0.000 0.785 48 P CB 1.086 32.788 31.700 0.003 0.000 0.874 49 S N 2.022 117.728 115.700 0.009 0.000 2.671 49 S HA 0.369 4.839 4.470 0.000 0.000 0.277 49 S C 1.035 175.645 174.600 0.016 0.000 1.165 49 S CA -0.823 57.385 58.200 0.013 0.000 0.822 49 S CB 1.498 64.710 63.200 0.020 0.000 1.150 49 S HN 0.354 nan 8.310 nan 0.000 0.479 50 K N -0.397 120.015 120.400 0.021 0.000 2.280 50 K HA 0.001 4.321 4.320 0.000 0.000 0.202 50 K C 0.696 177.311 176.600 0.024 0.000 1.047 50 K CA 1.248 57.548 56.287 0.021 0.000 0.942 50 K CB -0.542 31.972 32.500 0.024 0.000 0.739 50 K HN 0.448 nan 8.250 nan 0.000 0.457 51 L N 1.766 123.007 121.223 0.029 0.000 2.640 51 L HA 0.096 4.436 4.340 0.000 0.000 0.230 51 L C 1.867 178.744 176.870 0.011 0.000 1.123 51 L CA 0.279 55.132 54.840 0.021 0.000 0.900 51 L CB -0.481 41.593 42.059 0.026 0.000 1.146 51 L HN 0.300 nan 8.230 nan 0.000 0.484 52 N N 1.356 120.064 118.700 0.013 0.000 2.073 52 N HA -0.275 4.465 4.740 0.000 0.000 0.199 52 N C 0.921 176.437 175.510 0.009 0.000 1.023 52 N CA 2.264 55.321 53.050 0.011 0.000 0.880 52 N CB 0.109 38.603 38.487 0.012 0.000 1.052 52 N HN 0.506 nan 8.380 nan 0.000 0.449 53 D N -0.819 119.586 120.400 0.008 0.000 2.349 53 D HA -0.032 4.608 4.640 0.000 0.000 0.224 53 D C 1.133 177.435 176.300 0.003 0.000 1.029 53 D CA 0.411 54.416 54.000 0.007 0.000 0.879 53 D CB -0.315 40.490 40.800 0.008 0.000 0.906 53 D HN 0.348 nan 8.370 nan 0.000 0.528 54 R N -0.411 120.088 120.500 -0.001 0.000 2.476 54 R HA 0.468 4.808 4.340 0.000 0.000 0.276 54 R C 0.392 176.679 176.300 -0.022 0.000 0.941 54 R CA -0.080 56.015 56.100 -0.009 0.000 1.088 54 R CB 1.119 31.415 30.300 -0.007 0.000 1.216 54 R HN 0.109 nan 8.270 nan 0.000 0.533 55 A N 0.743 123.550 122.820 -0.022 0.000 2.261 55 A HA 0.601 4.921 4.320 0.000 0.000 0.323 55 A C -0.707 176.867 177.584 -0.017 0.000 1.107 55 A CA -0.231 51.783 52.037 -0.039 0.000 0.883 55 A CB 1.199 20.170 19.000 -0.048 0.000 1.251 55 A HN 0.080 nan 8.150 nan 0.000 0.502 56 D N -2.241 118.148 120.400 -0.017 0.000 2.871 56 D HA 0.507 5.147 4.640 0.000 0.000 0.330 56 D C -0.838 175.487 176.300 0.041 0.000 1.364 56 D CA 0.443 54.455 54.000 0.019 0.000 0.759 56 D CB 0.883 41.688 40.800 0.008 0.000 1.325 56 D HN 0.648 nan 8.370 nan 0.000 0.452 57 S N -1.093 114.656 115.700 0.083 0.000 2.819 57 S HA 0.723 5.193 4.470 0.000 0.000 0.299 57 S C -1.524 173.114 174.600 0.063 0.000 1.192 57 S CA -0.544 57.732 58.200 0.127 0.000 0.847 57 S CB 1.149 64.542 63.200 0.322 0.000 1.224 57 S HN 0.336 nan 8.310 nan 0.000 0.537 58 R N 1.271 121.789 120.500 0.029 0.000 2.310 58 R HA 0.425 4.765 4.340 0.000 0.000 0.316 58 R C 0.957 177.087 176.300 -0.283 0.000 1.004 58 R CA -0.376 55.671 56.100 -0.088 0.000 0.900 58 R CB 0.912 31.157 30.300 -0.093 0.000 1.152 58 R HN 0.509 nan 8.270 nan 0.000 0.513 59 R N 0.246 120.540 120.500 -0.342 0.000 2.120 59 R HA -0.139 4.201 4.340 0.000 0.000 0.234 59 R C 1.845 177.795 176.300 -0.584 0.000 1.123 59 R CA 1.986 57.685 56.100 -0.669 0.000 0.975 59 R CB 0.036 30.148 30.300 -0.312 0.000 0.866 59 R HN 0.560 nan 8.270 nan 0.000 0.446 60 S N 0.760 116.266 115.700 -0.323 0.000 2.419 60 S HA -0.086 4.384 4.470 0.000 0.000 0.233 60 S C 1.857 176.314 174.600 -0.238 0.000 1.016 60 S CA 0.907 58.970 58.200 -0.229 0.000 0.974 60 S CB -0.293 62.816 63.200 -0.153 0.000 0.786 60 S HN 0.268 nan 8.310 nan 0.000 0.492 61 L N -0.988 120.061 121.223 -0.290 0.000 2.492 61 L HA 0.121 4.461 4.340 0.000 0.000 0.223 61 L C 2.218 178.915 176.870 -0.289 0.000 1.132 61 L CA 0.135 54.826 54.840 -0.248 0.000 0.850 61 L CB -0.600 41.328 42.059 -0.219 0.000 0.966 61 L HN 0.328 nan 8.230 nan 0.000 0.454 62 W N 1.139 122.250 121.300 -0.316 0.000 2.338 62 W HA -0.179 4.481 4.660 0.000 0.000 0.304 62 W C 2.134 178.482 176.519 -0.286 0.000 1.212 62 W CA 0.433 57.523 57.345 -0.426 0.000 1.264 62 W CB -1.016 28.389 29.460 -0.091 0.000 1.142 62 W HN 0.250 nan 8.180 nan 0.000 0.512 63 D N -0.355 120.004 120.400 -0.069 0.000 2.265 63 D HA -0.153 4.487 4.640 0.000 0.000 0.208 63 D C 1.425 177.675 176.300 -0.083 0.000 0.977 63 D CA 1.177 55.148 54.000 -0.048 0.000 0.871 63 D CB -0.370 40.401 40.800 -0.048 0.000 0.925 63 D HN 0.418 nan 8.370 nan 0.000 0.485 64 Q N -0.538 119.174 119.800 -0.146 0.000 2.246 64 Q HA 0.285 4.625 4.340 0.000 0.000 0.202 64 Q C 0.808 176.697 176.000 -0.186 0.000 0.883 64 Q CA 0.126 55.847 55.803 -0.136 0.000 0.952 64 Q CB 0.935 29.593 28.738 -0.133 0.000 1.078 64 Q HN 0.207 nan 8.270 nan 0.000 0.493 65 G N 1.816 110.448 108.800 -0.280 0.000 2.160 65 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 65 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 65 G C -0.382 174.120 174.900 -0.662 0.000 1.022 65 G CA -0.187 44.714 45.100 -0.333 0.000 0.741 65 G HN 0.344 nan 8.290 nan 0.000 0.508 66 N N -0.558 117.542 118.700 -0.999 0.000 2.314 66 N HA 0.636 5.376 4.740 0.000 0.000 0.294 66 N C -1.071 173.807 175.510 -1.053 0.000 1.029 66 N CA -0.467 52.134 53.050 -0.750 0.000 0.845 66 N CB 1.135 39.422 38.487 -0.333 0.000 1.321 66 N HN 0.061 nan 8.380 nan 0.000 0.481 67 F N 1.852 121.676 119.950 -0.209 0.000 2.622 67 F HA 0.316 4.843 4.527 0.000 0.000 0.338 67 F C -2.139 173.650 175.800 -0.018 0.000 1.334 67 F CA -1.640 56.112 58.000 -0.414 0.000 1.179 67 F CB 1.190 39.540 39.000 -1.085 0.000 1.471 67 F HN 0.171 nan 8.300 nan 0.000 0.576 68 P HA 0.125 nan 4.420 nan 0.000 0.274 68 P C -0.743 176.608 177.300 0.085 0.000 1.231 68 P CA -0.294 62.885 63.100 0.131 0.000 0.790 68 P CB 1.838 33.562 31.700 0.039 0.000 0.951 69 L N 3.187 124.329 121.223 -0.135 0.000 2.305 69 L HA 0.495 4.835 4.340 0.000 0.000 0.284 69 L C -0.820 175.931 176.870 -0.198 0.000 1.013 69 L CA -0.534 54.092 54.840 -0.358 0.000 0.819 69 L CB 0.300 41.887 42.059 -0.785 0.000 1.227 69 L HN 0.223 nan 8.230 nan 0.000 0.417 70 I N 6.180 126.674 120.570 -0.126 0.000 2.377 70 I HA 0.432 4.602 4.170 0.000 0.000 0.293 70 I C -0.505 175.546 176.117 -0.109 0.000 0.987 70 I CA -0.336 60.906 61.300 -0.097 0.000 1.185 70 I CB 1.520 39.490 38.000 -0.050 0.000 1.341 70 I HN 0.534 nan 8.210 nan 0.000 0.455 71 I N 6.465 126.969 120.570 -0.110 0.000 2.465 71 I HA 0.377 4.547 4.170 0.000 0.000 0.291 71 I C -0.519 175.564 176.117 -0.057 0.000 1.014 71 I CA -0.718 60.525 61.300 -0.096 0.000 1.093 71 I CB 1.759 39.679 38.000 -0.133 0.000 1.267 71 I HN 0.484 nan 8.210 nan 0.000 0.431 72 K N 3.470 123.848 120.400 -0.036 0.000 2.258 72 K HA 0.504 4.824 4.320 0.000 0.000 0.236 72 K C -0.429 176.165 176.600 -0.010 0.000 1.008 72 K CA -0.884 55.390 56.287 -0.021 0.000 0.869 72 K CB 0.786 33.277 32.500 -0.015 0.000 1.171 72 K HN 0.516 nan 8.250 nan 0.000 0.447 73 N N 0.781 119.480 118.700 -0.001 0.000 2.642 73 N HA -0.215 4.525 4.740 0.000 0.000 0.269 73 N C -1.160 174.356 175.510 0.010 0.000 1.073 73 N CA -0.199 52.856 53.050 0.007 0.000 0.748 73 N CB -1.188 37.303 38.487 0.007 0.000 0.894 73 N HN 0.319 nan 8.380 nan 0.000 0.548 74 L N 0.717 121.947 121.223 0.012 0.000 2.456 74 L HA 0.167 4.507 4.340 0.000 0.000 0.272 74 L C 0.856 177.741 176.870 0.025 0.000 1.189 74 L CA 0.579 55.428 54.840 0.014 0.000 0.846 74 L CB 0.552 42.618 42.059 0.011 0.000 1.111 74 L HN 0.209 nan 8.230 nan 0.000 0.475 75 K N 2.132 122.545 120.400 0.022 0.000 2.259 75 K HA 0.301 4.621 4.320 0.000 0.000 0.252 75 K C 0.600 177.214 176.600 0.023 0.000 0.936 75 K CA -0.879 55.424 56.287 0.026 0.000 0.810 75 K CB 2.026 34.540 32.500 0.023 0.000 1.143 75 K HN 0.318 nan 8.250 nan 0.000 0.427 76 I N 2.152 122.738 120.570 0.026 0.000 2.530 76 I HA -0.259 3.911 4.170 0.000 0.000 0.257 76 I C 2.053 178.174 176.117 0.006 0.000 1.179 76 I CA 1.447 62.756 61.300 0.015 0.000 1.440 76 I CB -0.244 37.778 38.000 0.037 0.000 1.087 76 I HN 0.649 nan 8.210 nan 0.000 0.440 77 E N -0.415 119.795 120.200 0.015 0.000 2.502 77 E HA -0.115 4.235 4.350 0.000 0.000 0.194 77 E C 0.433 177.048 176.600 0.026 0.000 1.062 77 E CA 0.501 56.910 56.400 0.014 0.000 0.867 77 E CB -0.293 29.415 29.700 0.014 0.000 0.888 77 E HN 0.456 nan 8.360 nan 0.000 0.510 78 D N 1.255 121.679 120.400 0.040 0.000 2.355 78 D HA 0.022 4.662 4.640 0.000 0.000 0.218 78 D C -0.016 176.353 176.300 0.116 0.000 1.004 78 D CA 0.221 54.278 54.000 0.094 0.000 0.880 78 D CB 0.185 41.033 40.800 0.080 0.000 0.911 78 D HN -0.024 nan 8.370 nan 0.000 0.528 79 S N 1.480 117.198 115.700 0.031 0.000 2.525 79 S HA 0.225 4.695 4.470 0.000 0.000 0.285 79 S C -0.013 174.573 174.600 -0.024 0.000 1.283 79 S CA 0.157 58.353 58.200 -0.005 0.000 1.072 79 S CB 0.808 63.963 63.200 -0.076 0.000 0.867 79 S HN 0.221 nan 8.310 nan 0.000 0.492 80 D N 0.666 121.038 120.400 -0.047 0.000 2.926 80 D HA 0.140 4.780 4.640 0.000 0.000 0.282 80 D C -1.205 174.908 176.300 -0.311 0.000 1.201 80 D CA -0.378 53.487 54.000 -0.224 0.000 0.735 80 D CB 0.910 41.480 40.800 -0.384 0.000 1.257 80 D HN 0.329 nan 8.370 nan 0.000 0.428 81 T N 1.839 116.203 114.554 -0.317 0.000 2.806 81 T HA 0.537 4.887 4.350 0.000 0.000 0.290 81 T C -0.783 173.696 174.700 -0.369 0.000 0.966 81 T CA -0.021 61.951 62.100 -0.214 0.000 1.060 81 T CB 0.119 68.929 68.868 -0.097 0.000 0.927 81 T HN 0.136 nan 8.240 nan 0.000 0.485 82 Y N 1.967 122.290 120.300 0.037 0.000 2.468 82 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 82 Y C 0.038 175.987 175.900 0.081 0.000 1.021 82 Y CA -1.176 56.965 58.100 0.068 0.000 1.079 82 Y CB 1.269 39.788 38.460 0.099 0.000 1.226 82 Y HN 0.448 nan 8.280 nan 0.000 0.460 83 I N 1.910 122.615 120.570 0.224 0.000 2.545 83 I HA 0.379 4.549 4.170 0.000 0.000 0.292 83 I C -1.113 175.060 176.117 0.094 0.000 1.040 83 I CA -0.565 60.814 61.300 0.132 0.000 1.068 83 I CB 1.832 39.870 38.000 0.064 0.000 1.251 83 I HN 0.573 nan 8.210 nan 0.000 0.424 84 c N 5.490 124.097 118.600 0.011 0.000 2.303 84 c HA 0.565 5.135 4.570 0.000 0.000 0.326 84 c C -0.371 173.680 174.090 -0.066 0.000 1.285 84 c CA -0.226 56.002 56.329 -0.168 0.000 1.675 84 c CB -0.068 42.315 42.510 -0.212 0.000 2.289 84 c HN 0.817 nan 8.230 nan 0.000 0.512 85 E N 4.234 124.410 120.200 -0.040 0.000 2.185 85 E HA 0.473 4.823 4.350 0.000 0.000 0.261 85 E C -1.186 175.324 176.600 -0.151 0.000 0.879 85 E CA -0.463 55.901 56.400 -0.060 0.000 0.756 85 E CB 1.967 31.657 29.700 -0.016 0.000 1.152 85 E HN 0.514 nan 8.360 nan 0.000 0.416 86 V N 3.702 123.519 119.914 -0.161 0.000 2.370 86 V HA 0.124 4.244 4.120 0.000 0.000 0.283 86 V C 0.839 176.842 176.094 -0.152 0.000 1.023 86 V CA -0.143 62.015 62.300 -0.236 0.000 0.857 86 V CB 0.703 32.329 31.823 -0.327 0.000 0.985 86 V HN 0.955 nan 8.190 nan 0.000 0.443 87 E N 3.605 123.712 120.200 -0.156 0.000 3.360 87 E HA -0.328 4.022 4.350 0.000 0.000 0.397 87 E C 0.276 176.824 176.600 -0.087 0.000 1.549 87 E CA 2.128 58.465 56.400 -0.105 0.000 1.539 87 E CB -0.473 29.188 29.700 -0.066 0.000 1.621 87 E HN 0.968 nan 8.360 nan 0.000 0.465 88 D N 1.349 121.715 120.400 -0.056 0.000 3.071 88 D HA 0.102 4.742 4.640 0.000 0.000 0.259 88 D C -0.297 175.983 176.300 -0.033 0.000 1.331 88 D CA 0.013 53.987 54.000 -0.043 0.000 0.861 88 D CB 0.114 40.896 40.800 -0.029 0.000 1.059 88 D HN 0.350 nan 8.370 nan 0.000 0.486 89 Q N 0.461 120.236 119.800 -0.041 0.000 2.340 89 Q HA 0.387 4.727 4.340 0.000 0.000 0.268 89 Q C -1.231 174.754 176.000 -0.025 0.000 1.031 89 Q CA -0.762 55.026 55.803 -0.026 0.000 0.804 89 Q CB 1.891 30.617 28.738 -0.020 0.000 1.286 89 Q HN -0.050 nan 8.270 nan 0.000 0.448 90 K N 2.035 122.430 120.400 -0.009 0.000 2.166 90 K HA 0.429 4.749 4.320 0.000 0.000 0.245 90 K C -1.177 175.429 176.600 0.010 0.000 0.967 90 K CA -0.517 55.770 56.287 0.001 0.000 0.863 90 K CB 1.600 34.105 32.500 0.008 0.000 1.107 90 K HN 0.530 nan 8.250 nan 0.000 0.436 91 E N 1.992 122.204 120.200 0.020 0.000 2.378 91 E HA 0.082 4.432 4.350 0.000 0.000 0.282 91 E C -1.546 175.086 176.600 0.054 0.000 0.910 91 E CA -0.280 56.141 56.400 0.035 0.000 0.816 91 E CB 1.519 31.242 29.700 0.038 0.000 1.359 91 E HN 0.534 nan 8.360 nan 0.000 0.397 92 E N 1.761 121.993 120.200 0.053 0.000 2.229 92 E HA 0.326 4.676 4.350 0.000 0.000 0.283 92 E C -0.682 175.969 176.600 0.085 0.000 1.030 92 E CA -0.433 56.008 56.400 0.067 0.000 0.836 92 E CB 2.017 31.743 29.700 0.044 0.000 1.068 92 E HN 0.056 nan 8.360 nan 0.000 0.401 93 V N 3.801 123.791 119.914 0.127 0.000 2.444 93 V HA 0.130 4.250 4.120 0.000 0.000 0.294 93 V C -0.305 175.876 176.094 0.144 0.000 1.022 93 V CA -0.706 61.673 62.300 0.132 0.000 0.850 93 V CB 1.524 33.444 31.823 0.160 0.000 0.992 93 V HN 0.644 nan 8.190 nan 0.000 0.426 94 Q N 4.657 124.513 119.800 0.093 0.000 2.303 94 Q HA 0.618 4.958 4.340 0.000 0.000 0.257 94 Q C -1.203 174.849 176.000 0.086 0.000 0.941 94 Q CA -0.605 55.244 55.803 0.076 0.000 0.931 94 Q CB 1.734 30.493 28.738 0.035 0.000 1.215 94 Q HN 0.673 nan 8.270 nan 0.000 0.437 95 L N 5.317 126.617 121.223 0.127 0.000 2.282 95 L HA 0.495 4.835 4.340 0.000 0.000 0.288 95 L C -1.784 175.079 176.870 -0.013 0.000 1.033 95 L CA -0.298 54.596 54.840 0.090 0.000 0.807 95 L CB 1.158 43.332 42.059 0.191 0.000 1.209 95 L HN 0.787 nan 8.230 nan 0.000 0.423 96 L N 6.086 127.239 121.223 -0.117 0.000 2.325 96 L HA 0.607 4.947 4.340 0.000 0.000 0.281 96 L C -0.915 175.626 176.870 -0.549 0.000 1.004 96 L CA -0.766 53.878 54.840 -0.326 0.000 0.823 96 L CB 1.946 43.801 42.059 -0.341 0.000 1.236 96 L HN 0.359 nan 8.230 nan 0.000 0.415 97 V N 3.564 123.168 119.914 -0.517 0.000 2.459 97 V HA 0.519 4.639 4.120 0.000 0.000 0.295 97 V C -0.333 175.535 176.094 -0.377 0.000 1.029 97 V CA -0.459 61.611 62.300 -0.382 0.000 0.874 97 V CB 1.428 33.180 31.823 -0.119 0.000 0.985 97 V HN 0.433 nan 8.190 nan 0.000 0.438 98 F N 1.428 121.455 119.950 0.127 0.000 2.618 98 F HA 0.887 5.414 4.527 0.000 0.000 0.332 98 F C 0.664 176.561 175.800 0.161 0.000 1.061 98 F CA -0.979 57.104 58.000 0.139 0.000 0.974 98 F CB 2.503 41.624 39.000 0.202 0.000 1.310 98 F HN 0.594 nan 8.300 nan 0.000 0.491 99 G N 1.411 110.382 108.800 0.284 0.000 2.719 99 G HA2 0.529 4.489 3.960 0.000 0.000 0.284 99 G HA3 0.529 4.489 3.960 0.000 0.000 0.284 99 G C -2.429 172.372 174.900 -0.165 0.000 1.488 99 G CA -0.511 44.645 45.100 0.093 0.000 1.139 99 G HN 0.539 nan 8.290 nan 0.000 0.552 100 L N 3.516 124.314 121.223 -0.707 0.000 2.255 100 L HA 0.694 5.034 4.340 0.000 0.000 0.289 100 L C 0.762 177.424 176.870 -0.346 0.000 1.046 100 L CA -0.238 54.192 54.840 -0.684 0.000 0.816 100 L CB 1.170 42.535 42.059 -1.157 0.000 1.197 100 L HN 0.595 nan 8.230 nan 0.000 0.427 101 T N 2.283 116.718 114.554 -0.198 0.000 2.925 101 T HA 0.814 5.164 4.350 0.000 0.000 0.285 101 T C -0.166 174.472 174.700 -0.103 0.000 1.021 101 T CA -0.468 61.563 62.100 -0.115 0.000 1.042 101 T CB 1.730 70.555 68.868 -0.072 0.000 1.037 101 T HN 0.761 nan 8.240 nan 0.000 0.481 102 A N 2.368 125.143 122.820 -0.076 0.000 2.412 102 A HA 0.395 4.715 4.320 0.000 0.000 0.334 102 A C 0.898 178.451 177.584 -0.053 0.000 1.419 102 A CA -0.882 51.112 52.037 -0.072 0.000 0.930 102 A CB -0.645 18.313 19.000 -0.070 0.000 1.149 102 A HN 0.987 nan 8.150 nan 0.000 0.515 103 N N 0.992 119.661 118.700 -0.052 0.000 2.666 103 N HA -0.070 4.670 4.740 0.000 0.000 0.194 103 N C 0.469 175.958 175.510 -0.035 0.000 1.220 103 N CA 0.194 53.221 53.050 -0.038 0.000 0.928 103 N CB 0.182 38.647 38.487 -0.036 0.000 0.997 103 N HN 0.497 nan 8.380 nan 0.000 0.447 104 S N 0.472 116.147 115.700 -0.042 0.000 2.618 104 S HA 0.130 4.600 4.470 0.000 0.000 0.242 104 S C 0.946 175.529 174.600 -0.029 0.000 0.972 104 S CA 0.374 58.550 58.200 -0.040 0.000 1.004 104 S CB -0.631 62.536 63.200 -0.056 0.000 0.778 104 S HN 0.574 nan 8.310 nan 0.000 0.459 105 D N 1.351 121.740 120.400 -0.019 0.000 4.155 105 D HA -0.301 4.339 4.640 0.000 0.000 0.308 105 D C 0.564 176.865 176.300 0.003 0.000 0.633 105 D CA 2.193 56.190 54.000 -0.004 0.000 0.925 105 D CB -1.389 39.414 40.800 0.006 0.000 0.383 105 D HN 0.492 nan 8.370 nan 0.000 0.318 106 T N -2.467 112.101 114.554 0.023 0.000 2.681 106 T HA 0.541 4.891 4.350 0.000 0.000 0.296 106 T C -0.304 174.453 174.700 0.095 0.000 1.157 106 T CA 0.436 62.561 62.100 0.043 0.000 1.025 106 T CB 1.547 70.444 68.868 0.048 0.000 1.441 106 T HN 1.542 nan 8.240 nan 0.000 0.504 107 H N 0.572 119.638 119.070 -0.007 0.000 3.074 107 H HA -0.133 4.423 4.556 0.000 0.000 0.321 107 H C -1.600 173.724 175.328 -0.007 0.000 0.981 107 H CA 0.007 56.052 56.048 -0.005 0.000 1.019 107 H CB -0.715 29.045 29.762 -0.004 0.000 1.593 107 H HN 0.376 nan 8.280 nan 0.000 0.355 108 L N 6.554 127.639 121.223 -0.230 0.000 2.307 108 L HA 0.418 4.758 4.340 0.000 0.000 0.284 108 L C 0.015 176.716 176.870 -0.281 0.000 1.023 108 L CA -0.875 53.811 54.840 -0.257 0.000 0.810 108 L CB 1.537 43.523 42.059 -0.122 0.000 1.231 108 L HN 0.336 nan 8.230 nan 0.000 0.423 109 L N 3.413 124.460 121.223 -0.293 0.000 2.334 109 L HA 0.334 4.674 4.340 0.000 0.000 0.275 109 L C 0.354 177.173 176.870 -0.084 0.000 1.036 109 L CA -0.473 54.262 54.840 -0.176 0.000 0.807 109 L CB 1.283 43.240 42.059 -0.170 0.000 1.231 109 L HN 0.579 nan 8.230 nan 0.000 0.438 110 Q N 2.072 121.846 119.800 -0.043 0.000 2.333 110 Q HA 0.012 4.352 4.340 0.000 0.000 0.299 110 Q C 0.800 176.785 176.000 -0.025 0.000 1.067 110 Q CA 1.106 56.894 55.803 -0.024 0.000 0.943 110 Q CB 0.488 29.221 28.738 -0.008 0.000 1.233 110 Q HN 0.911 nan 8.270 nan 0.000 0.401 111 G N 2.343 111.131 108.800 -0.020 0.000 2.176 111 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 111 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 111 G C 0.110 174.994 174.900 -0.026 0.000 0.979 111 G CA 0.463 45.553 45.100 -0.018 0.000 0.641 111 G HN 0.677 nan 8.290 nan 0.000 0.530 112 Q N 0.400 120.176 119.800 -0.039 0.000 2.312 112 Q HA 0.556 4.896 4.340 0.000 0.000 0.236 112 Q C 0.029 176.005 176.000 -0.040 0.000 0.965 112 Q CA -0.010 55.765 55.803 -0.047 0.000 0.894 112 Q CB 0.892 29.585 28.738 -0.075 0.000 1.225 112 Q HN 0.288 nan 8.270 nan 0.000 0.478 113 S N 1.338 117.016 115.700 -0.038 0.000 2.537 113 S HA 0.332 4.802 4.470 0.000 0.000 0.275 113 S C -0.752 173.821 174.600 -0.045 0.000 1.272 113 S CA -0.615 57.565 58.200 -0.034 0.000 1.050 113 S CB 0.618 63.801 63.200 -0.029 0.000 0.961 113 S HN 0.351 nan 8.310 nan 0.000 0.496 114 L N 3.421 124.616 121.223 -0.047 0.000 2.295 114 L HA 0.624 4.964 4.340 0.000 0.000 0.285 114 L C -0.001 176.833 176.870 -0.060 0.000 1.035 114 L CA 0.227 55.028 54.840 -0.065 0.000 0.806 114 L CB 1.591 43.595 42.059 -0.092 0.000 1.214 114 L HN 0.610 nan 8.230 nan 0.000 0.426 115 T N 5.698 120.216 114.554 -0.060 0.000 2.812 115 T HA 0.729 5.079 4.350 0.000 0.000 0.282 115 T C -0.863 173.798 174.700 -0.066 0.000 0.990 115 T CA -0.434 61.633 62.100 -0.055 0.000 0.960 115 T CB 0.313 69.156 68.868 -0.043 0.000 0.948 115 T HN 0.427 nan 8.240 nan 0.000 0.438 116 L N 4.062 125.242 121.223 -0.072 0.000 2.319 116 L HA 0.847 5.187 4.340 0.000 0.000 0.267 116 L C 0.360 177.180 176.870 -0.083 0.000 1.011 116 L CA -0.810 53.978 54.840 -0.087 0.000 0.818 116 L CB 2.084 44.082 42.059 -0.102 0.000 1.316 116 L HN 0.722 nan 8.230 nan 0.000 0.432 117 T N -0.451 114.046 114.554 -0.096 0.000 2.916 117 T HA 0.644 4.994 4.350 0.000 0.000 0.298 117 T C -0.902 173.729 174.700 -0.115 0.000 1.031 117 T CA -0.552 61.497 62.100 -0.086 0.000 0.993 117 T CB 1.526 70.357 68.868 -0.061 0.000 1.045 117 T HN 0.556 nan 8.240 nan 0.000 0.454 118 L N 1.836 122.992 121.223 -0.113 0.000 2.276 118 L HA 0.536 4.876 4.340 0.000 0.000 0.286 118 L C 0.081 176.915 176.870 -0.061 0.000 1.061 118 L CA -0.190 54.568 54.840 -0.137 0.000 0.807 118 L CB 0.750 42.712 42.059 -0.162 0.000 1.177 118 L HN 0.718 nan 8.230 nan 0.000 0.429 119 E N 3.226 123.417 120.200 -0.015 0.000 2.259 119 E HA 0.471 4.821 4.350 0.000 0.000 0.281 119 E C -0.966 175.761 176.600 0.212 0.000 1.027 119 E CA -0.269 56.172 56.400 0.070 0.000 0.838 119 E CB 1.091 30.832 29.700 0.068 0.000 1.066 119 E HN 0.795 nan 8.360 nan 0.000 0.401 120 S N 3.053 118.891 115.700 0.230 0.000 2.588 120 S HA 0.471 4.941 4.470 0.000 0.000 0.275 120 S C -2.750 172.001 174.600 0.251 0.000 1.130 120 S CA -1.665 56.808 58.200 0.455 0.000 0.855 120 S CB 1.582 65.013 63.200 0.385 0.000 1.116 120 S HN 0.334 nan 8.310 nan 0.000 0.472 121 P HA 0.208 nan 4.420 nan 0.000 0.261 121 P C -2.004 175.350 177.300 0.090 0.000 1.203 121 P CA -0.819 62.326 63.100 0.074 0.000 0.767 121 P CB -0.357 31.339 31.700 -0.007 0.000 0.785 122 P HA -0.186 nan 4.420 nan 0.000 0.221 122 P C 1.030 178.355 177.300 0.042 0.000 1.153 122 P CA 1.802 64.928 63.100 0.044 0.000 0.858 122 P CB -0.273 31.442 31.700 0.026 0.000 0.783 123 G N -1.107 107.715 108.800 0.037 0.000 3.286 123 G HA2 0.424 4.384 3.960 0.000 0.000 0.303 123 G HA3 0.424 4.384 3.960 0.000 0.000 0.303 123 G C -0.938 173.995 174.900 0.054 0.000 0.974 123 G CA 0.002 45.121 45.100 0.032 0.000 1.635 123 G HN 0.046 nan 8.290 nan 0.000 0.535 124 S N -0.570 115.174 115.700 0.072 0.000 2.668 124 S HA -0.012 4.458 4.470 0.000 0.000 0.789 124 S C -0.353 174.330 174.600 0.137 0.000 0.773 124 S CA -0.783 57.475 58.200 0.096 0.000 1.581 124 S CB -0.890 62.372 63.200 0.104 0.000 1.142 124 S HN 0.865 nan 8.310 nan 0.000 0.230 125 S N 3.229 118.985 115.700 0.092 0.000 2.549 125 S HA 0.965 5.435 4.470 0.000 0.000 0.280 125 S C -2.543 172.067 174.600 0.017 0.000 1.109 125 S CA -1.108 57.129 58.200 0.063 0.000 0.905 125 S CB 2.366 65.589 63.200 0.039 0.000 1.081 125 S HN 0.614 nan 8.310 nan 0.000 0.477 126 P HA 0.686 nan 4.420 nan 0.000 0.332 126 P C -1.383 175.876 177.300 -0.068 0.000 1.233 126 P CA -0.941 62.119 63.100 -0.066 0.000 0.836 126 P CB 1.172 32.776 31.700 -0.160 0.000 1.369 127 S N -0.619 115.045 115.700 -0.060 0.000 2.519 127 S HA 0.517 4.987 4.470 0.000 0.000 0.309 127 S C -0.277 174.293 174.600 -0.051 0.000 1.100 127 S CA -0.510 57.662 58.200 -0.046 0.000 1.059 127 S CB 0.827 64.013 63.200 -0.023 0.000 1.008 127 S HN 0.187 nan 8.310 nan 0.000 0.478 128 V N 3.537 123.420 119.914 -0.052 0.000 2.617 128 V HA 0.662 4.782 4.120 0.000 0.000 0.298 128 V C -0.259 175.826 176.094 -0.015 0.000 1.048 128 V CA -0.778 61.498 62.300 -0.040 0.000 0.964 128 V CB 1.329 33.114 31.823 -0.062 0.000 1.004 128 V HN 0.942 nan 8.190 nan 0.000 0.466 129 Q N 2.578 122.381 119.800 0.005 0.000 2.526 129 Q HA 0.490 4.830 4.340 0.000 0.000 0.238 129 Q C -1.240 174.778 176.000 0.031 0.000 0.866 129 Q CA -0.380 55.431 55.803 0.013 0.000 0.801 129 Q CB 0.852 29.596 28.738 0.010 0.000 1.380 129 Q HN 0.616 nan 8.270 nan 0.000 0.446 130 c N 1.872 120.494 118.600 0.038 0.000 2.403 130 c HA 0.805 5.375 4.570 0.000 0.000 0.361 130 c C -0.077 174.054 174.090 0.069 0.000 1.274 130 c CA -0.608 55.762 56.329 0.069 0.000 2.433 130 c CB 0.626 43.186 42.510 0.084 0.000 2.323 130 c HN 0.871 nan 8.230 nan 0.000 0.614 131 R N 0.553 121.104 120.500 0.085 0.000 2.515 131 R HA 0.427 4.767 4.340 0.000 0.000 0.291 131 R C -0.283 175.950 176.300 -0.111 0.000 1.046 131 R CA 0.105 56.213 56.100 0.013 0.000 0.914 131 R CB 1.668 31.961 30.300 -0.010 0.000 1.191 131 R HN 0.957 nan 8.270 nan 0.000 0.435 132 S N 2.689 118.271 115.700 -0.197 0.000 2.600 132 S HA 0.264 4.734 4.470 0.000 0.000 0.265 132 S C -1.484 172.805 174.600 -0.519 0.000 1.325 132 S CA -0.876 56.937 58.200 -0.646 0.000 1.002 132 S CB 0.818 63.904 63.200 -0.191 0.000 0.921 132 S HN 0.424 nan 8.310 nan 0.000 0.554 133 P HA 0.055 nan 4.420 nan 0.000 0.228 133 P C 0.251 177.467 177.300 -0.140 0.000 1.151 133 P CA 0.913 63.860 63.100 -0.255 0.000 0.770 133 P CB -0.021 31.585 31.700 -0.156 0.000 0.786 134 R N -1.158 119.266 120.500 -0.128 0.000 2.647 134 R HA 0.496 4.836 4.340 0.000 0.000 0.295 134 R C 0.530 176.796 176.300 -0.055 0.000 1.267 134 R CA 0.297 56.355 56.100 -0.070 0.000 1.386 134 R CB 0.554 30.828 30.300 -0.044 0.000 1.309 134 R HN 0.174 nan 8.270 nan 0.000 0.692 135 G N 0.717 109.479 108.800 -0.063 0.000 2.145 135 G HA2 -0.236 3.724 3.960 0.000 0.000 0.203 135 G HA3 -0.236 3.724 3.960 0.000 0.000 0.203 135 G C -1.332 173.548 174.900 -0.033 0.000 1.096 135 G CA -0.459 44.617 45.100 -0.039 0.000 1.282 135 G HN 0.333 nan 8.290 nan 0.000 0.474 136 K N 1.342 121.731 120.400 -0.019 0.000 2.539 136 K HA -0.049 4.272 4.320 0.000 0.000 0.271 136 K C -0.601 175.999 176.600 0.000 0.000 1.004 136 K CA 1.403 57.687 56.287 -0.005 0.000 1.117 136 K CB -0.239 32.264 32.500 0.006 0.000 0.815 136 K HN 0.457 nan 8.250 nan 0.000 0.481 137 N N 4.586 123.289 118.700 0.005 0.000 2.621 137 N HA 0.158 4.898 4.740 0.000 0.000 0.237 137 N C -0.418 175.102 175.510 0.017 0.000 0.997 137 N CA -0.569 52.488 53.050 0.012 0.000 0.918 137 N CB 1.000 39.491 38.487 0.006 0.000 1.122 137 N HN 0.616 nan 8.380 nan 0.000 0.510 138 I N 1.808 122.394 120.570 0.028 0.000 2.529 138 I HA 0.091 4.261 4.170 0.000 0.000 0.284 138 I C -0.907 175.218 176.117 0.013 0.000 1.082 138 I CA 0.120 61.431 61.300 0.019 0.000 1.406 138 I CB 0.648 38.662 38.000 0.023 0.000 1.405 138 I HN 0.395 nan 8.210 nan 0.000 0.548 139 Q N 6.098 125.900 119.800 0.004 0.000 2.359 139 Q HA 0.840 5.180 4.340 0.000 0.000 0.274 139 Q C -0.548 175.446 176.000 -0.009 0.000 1.074 139 Q CA -0.748 55.054 55.803 -0.002 0.000 0.810 139 Q CB 2.011 30.748 28.738 -0.001 0.000 1.342 139 Q HN 0.847 nan 8.270 nan 0.000 0.427 140 G N -0.191 108.599 108.800 -0.017 0.000 2.827 140 G HA2 0.684 4.644 3.960 0.000 0.000 0.202 140 G HA3 0.684 4.644 3.960 0.000 0.000 0.202 140 G C -0.555 174.328 174.900 -0.028 0.000 1.185 140 G CA -0.106 44.982 45.100 -0.020 0.000 0.920 140 G HN 0.748 nan 8.290 nan 0.000 0.550 141 G N -0.710 108.072 108.800 -0.031 0.000 3.345 141 G HA2 0.375 4.335 3.960 0.000 0.000 0.202 141 G HA3 0.375 4.335 3.960 0.000 0.000 0.202 141 G C 1.139 176.009 174.900 -0.050 0.000 1.740 141 G CA 0.884 45.961 45.100 -0.038 0.000 0.806 141 G HN 0.728 nan 8.290 nan 0.000 0.718 142 K N -0.211 120.163 120.400 -0.043 0.000 2.365 142 K HA 0.086 4.406 4.320 0.000 0.000 0.199 142 K C -0.234 176.337 176.600 -0.050 0.000 1.045 142 K CA 0.980 57.238 56.287 -0.049 0.000 0.962 142 K CB -0.033 32.448 32.500 -0.031 0.000 0.759 142 K HN 0.234 nan 8.250 nan 0.000 0.469 143 T N 1.941 116.469 114.554 -0.042 0.000 2.881 143 T HA 0.440 4.790 4.350 0.000 0.000 0.290 143 T C -0.892 173.785 174.700 -0.040 0.000 1.000 143 T CA -0.795 61.280 62.100 -0.042 0.000 0.978 143 T CB 1.659 70.508 68.868 -0.032 0.000 0.997 143 T HN 0.010 nan 8.240 nan 0.000 0.443 144 L N 2.022 123.218 121.223 -0.045 0.000 2.333 144 L HA 0.811 5.151 4.340 0.000 0.000 0.269 144 L C -0.119 176.729 176.870 -0.036 0.000 1.010 144 L CA -0.850 53.968 54.840 -0.037 0.000 0.818 144 L CB 2.127 44.162 42.059 -0.039 0.000 1.306 144 L HN 0.618 nan 8.230 nan 0.000 0.430 145 S N 0.715 116.400 115.700 -0.027 0.000 2.543 145 S HA 0.441 4.911 4.470 0.000 0.000 0.271 145 S C -0.756 173.833 174.600 -0.018 0.000 1.148 145 S CA -0.444 57.740 58.200 -0.027 0.000 0.914 145 S CB 2.563 65.748 63.200 -0.025 0.000 1.096 145 S HN 0.256 nan 8.310 nan 0.000 0.471 146 V N 3.791 123.693 119.914 -0.021 0.000 2.239 146 V HA 0.174 4.294 4.120 0.000 0.000 0.267 146 V C 1.393 177.479 176.094 -0.013 0.000 1.056 146 V CA -0.180 62.114 62.300 -0.010 0.000 0.830 146 V CB 0.169 31.989 31.823 -0.005 0.000 1.090 146 V HN 1.114 nan 8.190 nan 0.000 0.459 147 S N 2.861 118.554 115.700 -0.011 0.000 2.426 147 S HA -0.308 4.162 4.470 0.000 0.000 0.253 147 S C 0.806 175.399 174.600 -0.013 0.000 1.104 147 S CA 1.979 60.172 58.200 -0.012 0.000 1.158 147 S CB -0.267 62.928 63.200 -0.008 0.000 1.043 147 S HN 0.898 nan 8.310 nan 0.000 0.443 148 Q N -0.009 119.786 119.800 -0.008 0.000 2.284 148 Q HA 0.647 4.987 4.340 0.000 0.000 0.269 148 Q C -1.453 174.545 176.000 -0.004 0.000 1.026 148 Q CA -0.794 55.004 55.803 -0.010 0.000 0.831 148 Q CB 1.336 30.069 28.738 -0.008 0.000 1.322 148 Q HN 0.470 nan 8.270 nan 0.000 0.419 149 L N 1.695 122.914 121.223 -0.008 0.000 2.431 149 L HA 0.583 4.923 4.340 0.000 0.000 0.260 149 L C 0.107 176.980 176.870 0.004 0.000 1.098 149 L CA -0.833 54.009 54.840 0.003 0.000 0.800 149 L CB 1.212 43.269 42.059 -0.002 0.000 1.210 149 L HN 0.652 nan 8.230 nan 0.000 0.465 150 E N 0.644 120.852 120.200 0.014 0.000 2.293 150 E HA 0.244 4.594 4.350 0.000 0.000 0.270 150 E C 0.614 177.222 176.600 0.014 0.000 0.879 150 E CA -0.664 55.742 56.400 0.010 0.000 0.756 150 E CB 2.334 32.040 29.700 0.010 0.000 1.208 150 E HN 0.516 nan 8.360 nan 0.000 0.428 151 L N 1.406 122.635 121.223 0.011 0.000 2.230 151 L HA -0.321 4.019 4.340 0.000 0.000 0.217 151 L C 2.345 179.225 176.870 0.018 0.000 1.090 151 L CA 2.116 56.965 54.840 0.014 0.000 0.771 151 L CB -0.420 41.646 42.059 0.011 0.000 0.892 151 L HN 0.619 nan 8.230 nan 0.000 0.438 152 Q N -0.601 119.208 119.800 0.015 0.000 2.364 152 Q HA -0.172 4.168 4.340 0.000 0.000 0.207 152 Q C 1.066 177.077 176.000 0.019 0.000 0.970 152 Q CA 1.579 57.389 55.803 0.011 0.000 0.888 152 Q CB -0.048 28.693 28.738 0.004 0.000 0.951 152 Q HN 0.436 nan 8.270 nan 0.000 0.469 153 D N 0.590 121.016 120.400 0.044 0.000 2.339 153 D HA 0.048 4.688 4.640 0.000 0.000 0.217 153 D C -0.317 176.062 176.300 0.132 0.000 1.050 153 D CA 0.215 54.270 54.000 0.091 0.000 0.856 153 D CB 0.256 41.148 40.800 0.153 0.000 0.922 153 D HN 0.194 nan 8.370 nan 0.000 0.518 154 S N 0.583 116.327 115.700 0.073 0.000 2.546 154 S HA 0.437 4.907 4.470 0.000 0.000 0.290 154 S C 0.924 175.569 174.600 0.075 0.000 1.290 154 S CA 0.075 58.317 58.200 0.070 0.000 1.069 154 S CB 1.482 64.707 63.200 0.041 0.000 0.846 154 S HN 0.458 nan 8.310 nan 0.000 0.495 155 G N 0.996 109.855 108.800 0.099 0.000 2.534 155 G HA2 0.384 4.344 3.960 0.000 0.000 0.142 155 G HA3 0.384 4.344 3.960 0.000 0.000 0.142 155 G C -0.850 174.125 174.900 0.125 0.000 1.178 155 G CA -0.063 45.086 45.100 0.081 0.000 1.037 155 G HN 1.011 nan 8.290 nan 0.000 0.474 156 T N -0.128 114.496 114.554 0.116 0.000 3.050 156 T HA 0.570 4.920 4.350 0.000 0.000 0.310 156 T C -1.403 173.388 174.700 0.152 0.000 0.978 156 T CA -0.211 61.977 62.100 0.146 0.000 1.013 156 T CB 0.368 69.282 68.868 0.077 0.000 1.000 156 T HN 0.559 nan 8.240 nan 0.000 0.447 157 W N 2.555 123.868 121.300 0.021 0.000 2.260 157 W HA 0.665 5.325 4.660 0.000 0.000 0.366 157 W C 0.280 176.821 176.519 0.037 0.000 1.315 157 W CA -0.536 56.822 57.345 0.023 0.000 1.458 157 W CB 0.848 30.318 29.460 0.017 0.000 1.255 157 W HN 0.528 nan 8.180 nan 0.000 0.671 158 T N 1.438 116.089 114.554 0.162 0.000 2.949 158 T HA 0.384 4.734 4.350 0.000 0.000 0.300 158 T C -0.882 173.893 174.700 0.124 0.000 0.988 158 T CA -0.637 61.537 62.100 0.124 0.000 0.993 158 T CB 0.379 69.290 68.868 0.072 0.000 0.984 158 T HN 0.271 nan 8.240 nan 0.000 0.442 159 c N 1.997 120.690 118.600 0.155 0.000 2.351 159 c HA 0.844 5.414 4.570 0.000 0.000 0.359 159 c C 0.924 175.115 174.090 0.168 0.000 1.193 159 c CA -0.490 55.923 56.329 0.139 0.000 2.270 159 c CB 1.198 43.774 42.510 0.110 0.000 2.369 159 c HN 0.850 nan 8.230 nan 0.000 0.553 160 T N 1.675 116.297 114.554 0.114 0.000 2.840 160 T HA 0.538 4.888 4.350 0.000 0.000 0.287 160 T C -0.838 173.907 174.700 0.074 0.000 0.991 160 T CA -0.148 62.008 62.100 0.092 0.000 0.964 160 T CB 0.779 69.676 68.868 0.048 0.000 0.954 160 T HN 0.463 nan 8.240 nan 0.000 0.438 161 V N 5.897 125.863 119.914 0.088 0.000 2.435 161 V HA 0.622 4.742 4.120 0.000 0.000 0.290 161 V C -0.400 175.691 176.094 -0.005 0.000 1.030 161 V CA -0.791 61.511 62.300 0.004 0.000 0.881 161 V CB 1.617 33.423 31.823 -0.029 0.000 0.983 161 V HN 0.710 nan 8.190 nan 0.000 0.445 162 L N 4.443 125.650 121.223 -0.026 0.000 2.372 162 L HA 0.558 4.898 4.340 0.000 0.000 0.274 162 L C -0.521 176.356 176.870 0.010 0.000 0.988 162 L CA 0.095 54.938 54.840 0.005 0.000 0.833 162 L CB 1.556 43.619 42.059 0.007 0.000 1.236 162 L HN 0.589 nan 8.230 nan 0.000 0.410 163 Q N 4.413 124.245 119.800 0.053 0.000 2.304 163 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 163 Q C -0.785 175.260 176.000 0.076 0.000 1.035 163 Q CA -0.686 55.165 55.803 0.081 0.000 0.781 163 Q CB 2.317 31.156 28.738 0.168 0.000 1.261 163 Q HN 0.769 nan 8.270 nan 0.000 0.444 164 N N 0.707 119.442 118.700 0.058 0.000 6.750 164 N HA -0.273 4.467 4.740 0.000 0.000 0.412 164 N C 0.347 175.881 175.510 0.039 0.000 0.937 164 N CA 1.185 54.264 53.050 0.048 0.000 1.334 164 N CB -0.480 38.041 38.487 0.056 0.000 0.815 164 N HN 0.721 nan 8.380 nan 0.000 0.330 165 Q N -0.118 119.702 119.800 0.033 0.000 2.491 165 Q HA 0.106 4.446 4.340 0.000 0.000 0.214 165 Q C -0.036 175.982 176.000 0.030 0.000 0.970 165 Q CA 0.652 56.471 55.803 0.027 0.000 0.960 165 Q CB -0.004 28.746 28.738 0.021 0.000 0.996 165 Q HN 0.275 nan 8.270 nan 0.000 0.524 166 K N 2.049 122.474 120.400 0.041 0.000 2.102 166 K HA 0.402 4.722 4.320 0.000 0.000 0.244 166 K C -0.187 176.442 176.600 0.048 0.000 1.021 166 K CA -0.434 55.880 56.287 0.046 0.000 0.913 166 K CB 0.593 33.131 32.500 0.063 0.000 1.062 166 K HN 0.204 nan 8.250 nan 0.000 0.485 167 K N -2.232 118.194 120.400 0.044 0.000 2.589 167 K HA 0.438 4.758 4.320 0.000 0.000 0.265 167 K C -1.593 175.018 176.600 0.018 0.000 0.935 167 K CA -0.946 55.363 56.287 0.037 0.000 0.850 167 K CB 1.413 33.927 32.500 0.023 0.000 1.372 167 K HN 0.252 nan 8.250 nan 0.000 0.420 168 V N 0.834 120.754 119.914 0.011 0.000 3.103 168 V HA 0.612 4.732 4.120 0.000 0.000 0.318 168 V C -1.219 174.796 176.094 -0.132 0.000 1.114 168 V CA -0.462 61.788 62.300 -0.083 0.000 1.020 168 V CB 1.887 33.663 31.823 -0.078 0.000 1.085 168 V HN 0.933 nan 8.190 nan 0.000 0.446 169 E N 2.126 122.162 120.200 -0.273 0.000 2.278 169 E HA 0.453 4.803 4.350 0.000 0.000 0.272 169 E C -2.087 174.384 176.600 -0.215 0.000 0.890 169 E CA -0.463 55.854 56.400 -0.138 0.000 0.770 169 E CB 1.631 31.295 29.700 -0.059 0.000 1.212 169 E HN 0.514 nan 8.360 nan 0.000 0.415 170 F N 2.386 122.352 119.950 0.026 0.000 2.480 170 F HA 0.492 5.019 4.527 0.000 0.000 0.329 170 F C 0.310 176.128 175.800 0.031 0.000 1.091 170 F CA -0.753 57.264 58.000 0.028 0.000 0.972 170 F CB 1.662 40.677 39.000 0.025 0.000 1.150 170 F HN 0.100 nan 8.300 nan 0.000 0.467 171 K N 3.949 124.477 120.400 0.212 0.000 2.559 171 K HA 0.477 4.797 4.320 0.000 0.000 0.249 171 K C -1.230 175.445 176.600 0.125 0.000 0.958 171 K CA -0.509 55.865 56.287 0.145 0.000 0.901 171 K CB 2.383 34.939 32.500 0.095 0.000 1.124 171 K HN 0.661 nan 8.250 nan 0.000 0.437 172 I N 1.180 121.818 120.570 0.114 0.000 2.460 172 I HA 0.317 4.487 4.170 0.000 0.000 0.298 172 I C -1.060 175.102 176.117 0.074 0.000 0.989 172 I CA -0.473 60.869 61.300 0.070 0.000 1.173 172 I CB 1.343 39.355 38.000 0.021 0.000 1.338 172 I HN 0.418 nan 8.210 nan 0.000 0.456 173 D N 7.477 127.910 120.400 0.056 0.000 2.233 173 D HA 0.451 5.091 4.640 0.000 0.000 0.240 173 D C -0.643 175.677 176.300 0.034 0.000 1.074 173 D CA 0.207 54.248 54.000 0.068 0.000 0.838 173 D CB 1.779 42.612 40.800 0.056 0.000 1.124 173 D HN 0.323 nan 8.370 nan 0.000 0.475 174 I N 2.012 122.605 120.570 0.038 0.000 2.392 174 I HA 0.220 4.390 4.170 0.000 0.000 0.295 174 I C -0.608 175.524 176.117 0.024 0.000 0.985 174 I CA -0.663 60.629 61.300 -0.012 0.000 1.221 174 I CB 1.785 39.721 38.000 -0.107 0.000 1.366 174 I HN 0.095 nan 8.210 nan 0.000 0.467 175 V N 7.414 127.334 119.914 0.010 0.000 2.326 175 V HA 0.368 4.488 4.120 0.000 0.000 0.281 175 V C -0.297 175.803 176.094 0.011 0.000 1.015 175 V CA -0.822 61.493 62.300 0.024 0.000 0.823 175 V CB 1.149 32.993 31.823 0.035 0.000 1.009 175 V HN 0.371 nan 8.190 nan 0.000 0.436 176 V N 6.479 126.402 119.914 0.014 0.000 2.432 176 V HA 0.514 4.634 4.120 0.000 0.000 0.275 176 V C -0.056 176.043 176.094 0.009 0.000 1.043 176 V CA -0.425 61.872 62.300 -0.004 0.000 0.925 176 V CB 1.205 33.028 31.823 0.001 0.000 0.985 176 V HN 0.650 nan 8.190 nan 0.000 0.466 177 L N 3.713 124.939 121.223 0.004 0.000 2.342 177 L HA 0.845 5.185 4.340 0.000 0.000 0.271 177 L C 0.634 177.520 176.870 0.028 0.000 1.008 177 L CA -0.523 54.339 54.840 0.035 0.000 0.818 177 L CB 1.727 43.840 42.059 0.090 0.000 1.296 177 L HN 0.755 nan 8.230 nan 0.000 0.427 178 A N 0.000 122.838 122.820 0.031 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 52.052 52.037 0.025 0.000 0.836 178 A CB 0.000 19.012 19.000 0.021 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486