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 3k9s_1_C DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 1 S CB 0.000 63.078 63.200 -0.204 0.000 0.593 2 Y N 3.562 123.866 120.300 0.006 0.000 2.326 2 Y HA 0.603 5.153 4.550 0.000 0.000 0.333 2 Y C 1.167 177.036 175.900 -0.052 0.000 1.240 2 Y CA -0.379 57.710 58.100 -0.017 0.000 1.365 2 Y CB 0.276 38.629 38.460 -0.179 0.000 1.289 2 Y HN 0.702 nan 8.280 nan 0.000 0.548 3 T N -0.316 114.334 114.554 0.159 0.000 2.903 3 T HA 0.519 4.869 4.350 0.000 0.000 0.299 3 T C -1.112 173.619 174.700 0.052 0.000 1.093 3 T CA -1.046 61.094 62.100 0.067 0.000 1.002 3 T CB 1.604 70.518 68.868 0.078 0.000 1.127 3 T HN 0.431 nan 8.240 nan 0.000 0.488 4 L N 3.971 125.173 121.223 -0.035 0.000 2.361 4 L HA 0.442 4.782 4.340 0.000 0.000 0.278 4 L C -2.053 174.828 176.870 0.018 0.000 1.113 4 L CA -1.423 53.348 54.840 -0.114 0.000 0.849 4 L CB -0.012 41.894 42.059 -0.255 0.000 1.155 4 L HN 0.527 nan 8.230 nan 0.000 0.452 5 P HA 0.143 nan 4.420 nan 0.000 0.271 5 P C -0.828 176.575 177.300 0.173 0.000 1.218 5 P CA -0.408 62.792 63.100 0.167 0.000 0.780 5 P CB 0.735 32.582 31.700 0.245 0.000 0.901 6 S N 2.977 118.717 115.700 0.067 0.000 2.560 6 S HA 0.142 4.612 4.470 0.000 0.000 0.284 6 S C 0.567 175.050 174.600 -0.195 0.000 1.327 6 S CA -0.705 57.475 58.200 -0.034 0.000 1.055 6 S CB -0.151 63.010 63.200 -0.066 0.000 0.868 6 S HN 0.339 nan 8.310 nan 0.000 0.506 7 L N 3.153 124.072 121.223 -0.506 0.000 2.456 7 L HA 0.209 4.549 4.340 0.000 0.000 0.272 7 L C -1.265 175.207 176.870 -0.663 0.000 1.189 7 L CA -1.631 52.732 54.840 -0.795 0.000 0.846 7 L CB 0.258 41.663 42.059 -1.090 0.000 1.111 7 L HN 0.596 nan 8.230 nan 0.000 0.475 8 P HA -0.021 nan 4.420 nan 0.000 0.242 8 P C -1.215 175.840 177.300 -0.408 0.000 1.197 8 P CA 0.857 63.653 63.100 -0.506 0.000 0.765 8 P CB 0.046 31.540 31.700 -0.343 0.000 0.936 9 Y N -3.700 116.494 120.300 -0.177 0.000 2.725 9 Y HA 0.738 5.288 4.550 0.000 0.000 0.333 9 Y C -0.314 175.419 175.900 -0.278 0.000 1.242 9 Y CA -2.994 55.005 58.100 -0.168 0.000 1.059 9 Y CB -0.017 38.377 38.460 -0.109 0.000 1.306 9 Y HN -0.202 nan 8.280 nan 0.000 0.454 10 A N 0.006 122.850 122.820 0.039 0.000 2.346 10 A HA 0.342 4.662 4.320 0.000 0.000 0.252 10 A C -0.107 177.454 177.584 -0.039 0.000 1.089 10 A CA -0.295 51.680 52.037 -0.103 0.000 0.797 10 A CB -0.292 18.695 19.000 -0.023 0.000 1.047 10 A HN 0.814 nan 8.150 nan 0.000 0.494 11 Y N 0.118 120.467 120.300 0.082 0.000 2.403 11 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 11 Y C 1.854 177.802 175.900 0.080 0.000 1.143 11 Y CA 1.775 59.925 58.100 0.083 0.000 1.257 11 Y CB -0.118 38.375 38.460 0.055 0.000 0.984 11 Y HN 0.760 nan 8.280 nan 0.000 0.550 12 D N -1.094 119.405 120.400 0.165 0.000 2.340 12 D HA 0.118 4.758 4.640 0.000 0.000 0.217 12 D C 1.656 177.976 176.300 0.034 0.000 1.081 12 D CA 0.625 54.687 54.000 0.103 0.000 0.842 12 D CB -0.308 40.541 40.800 0.082 0.000 0.934 12 D HN 0.170 nan 8.370 nan 0.000 0.511 13 A N 0.352 123.162 122.820 -0.016 0.000 2.168 13 A HA 0.096 4.416 4.320 0.000 0.000 0.215 13 A C 2.000 179.471 177.584 -0.188 0.000 1.152 13 A CA 0.435 52.401 52.037 -0.118 0.000 0.716 13 A CB -0.436 18.452 19.000 -0.187 0.000 0.794 13 A HN 0.349 nan 8.150 nan 0.000 0.465 14 L N -0.315 120.823 121.223 -0.140 0.000 2.667 14 L HA 0.150 4.490 4.340 0.000 0.000 0.232 14 L C -0.026 176.873 176.870 0.049 0.000 1.138 14 L CA -0.387 54.400 54.840 -0.088 0.000 0.921 14 L CB -0.084 41.915 42.059 -0.100 0.000 1.180 14 L HN 0.176 nan 8.230 nan 0.000 0.487 15 E N 2.513 122.729 120.200 0.027 0.000 2.413 15 E HA 0.027 4.377 4.350 0.000 0.000 0.263 15 E C -1.655 174.859 176.600 -0.143 0.000 1.015 15 E CA -1.139 55.250 56.400 -0.018 0.000 0.916 15 E CB 0.707 30.405 29.700 -0.004 0.000 0.947 15 E HN 0.012 nan 8.360 nan 0.000 0.440 16 P HA 0.105 nan 4.420 nan 0.000 0.254 16 P C 0.293 177.457 177.300 -0.227 0.000 1.494 16 P CA 0.306 63.244 63.100 -0.271 0.000 0.961 16 P CB 0.280 31.819 31.700 -0.268 0.000 1.493 17 H N -0.742 118.421 119.070 0.154 0.000 2.355 17 H HA 0.188 4.744 4.556 0.000 0.000 0.312 17 H C 0.294 175.998 175.328 0.627 0.000 1.051 17 H CA 0.543 56.757 56.048 0.278 0.000 1.389 17 H CB -0.258 29.552 29.762 0.081 0.000 1.455 17 H HN 0.080 nan 8.280 nan 0.000 0.575 18 F N 3.523 123.680 119.950 0.345 0.000 2.420 18 F HA 0.158 4.685 4.527 0.000 0.000 0.342 18 F C 0.624 176.574 175.800 0.249 0.000 1.113 18 F CA -2.110 56.115 58.000 0.376 0.000 1.059 18 F CB 0.778 40.004 39.000 0.377 0.000 1.128 18 F HN 0.124 nan 8.300 nan 0.000 0.475 19 D N 2.911 123.539 120.400 0.380 0.000 2.382 19 D HA 0.010 4.650 4.640 0.000 0.000 0.245 19 D C 0.787 177.218 176.300 0.218 0.000 1.120 19 D CA -0.272 53.855 54.000 0.212 0.000 0.890 19 D CB 1.574 42.437 40.800 0.105 0.000 1.201 19 D HN 0.558 nan 8.370 nan 0.000 0.433 20 K N 1.323 121.820 120.400 0.163 0.000 2.097 20 K HA -0.244 4.077 4.320 0.000 0.000 0.206 20 K C 1.959 178.633 176.600 0.123 0.000 1.049 20 K CA 1.124 57.512 56.287 0.169 0.000 0.933 20 K CB 0.013 32.594 32.500 0.134 0.000 0.717 20 K HN 0.590 nan 8.250 nan 0.000 0.442 21 Q N -0.121 119.728 119.800 0.081 0.000 2.084 21 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 21 Q C 1.634 177.668 176.000 0.056 0.000 0.978 21 Q CA 2.055 57.882 55.803 0.038 0.000 0.844 21 Q CB -0.003 28.752 28.738 0.028 0.000 0.898 21 Q HN 0.255 nan 8.270 nan 0.000 0.426 22 T N 0.944 115.569 114.554 0.118 0.000 2.737 22 T HA -0.116 4.234 4.350 0.000 0.000 0.265 22 T C 1.823 176.685 174.700 0.269 0.000 1.038 22 T CA 1.285 63.486 62.100 0.169 0.000 1.144 22 T CB -0.078 68.897 68.868 0.178 0.000 0.866 22 T HN 0.257 nan 8.240 nan 0.000 0.434 23 M N 1.153 120.940 119.600 0.310 0.000 2.082 23 M HA -0.129 4.351 4.480 0.000 0.000 0.258 23 M C 2.245 178.621 176.300 0.127 0.000 1.069 23 M CA 1.592 57.118 55.300 0.377 0.000 1.102 23 M CB -1.160 31.710 32.600 0.450 0.000 1.336 23 M HN 0.376 nan 8.290 nan 0.000 0.404 24 E N 0.425 120.499 120.200 -0.211 0.000 2.031 24 E HA -0.149 4.201 4.350 0.000 0.000 0.193 24 E C 2.048 178.497 176.600 -0.251 0.000 0.994 24 E CA 1.206 57.160 56.400 -0.743 0.000 0.800 24 E CB -0.035 29.254 29.700 -0.685 0.000 0.752 24 E HN 0.480 nan 8.360 nan 0.000 0.447 25 I N 0.079 120.619 120.570 -0.051 0.000 2.226 25 I HA -0.284 3.886 4.170 0.000 0.000 0.245 25 I C 2.539 178.793 176.117 0.228 0.000 1.100 25 I CA 1.490 62.819 61.300 0.049 0.000 1.374 25 I CB -0.493 37.554 38.000 0.077 0.000 1.057 25 I HN 0.315 nan 8.210 nan 0.000 0.413 26 H N -0.430 118.773 119.070 0.221 0.000 2.352 26 H HA -0.248 4.308 4.556 0.000 0.000 0.299 26 H C 2.441 178.039 175.328 0.452 0.000 1.097 26 H CA 1.771 58.036 56.048 0.362 0.000 1.311 26 H CB 0.137 30.237 29.762 0.564 0.000 1.377 26 H HN 0.387 nan 8.280 nan 0.000 0.504 27 H N -0.491 118.750 119.070 0.285 0.000 2.306 27 H HA -0.082 4.474 4.556 0.000 0.000 0.307 27 H C 2.268 177.657 175.328 0.101 0.000 1.061 27 H CA 1.791 57.921 56.048 0.135 0.000 1.359 27 H CB 0.067 29.713 29.762 -0.194 0.000 1.407 27 H HN 0.490 nan 8.280 nan 0.000 0.517 28 T N -1.242 113.296 114.554 -0.027 0.000 3.023 28 T HA 0.017 4.368 4.350 0.000 0.000 0.266 28 T C 1.609 176.233 174.700 -0.127 0.000 1.093 28 T CA 0.472 62.497 62.100 -0.126 0.000 1.129 28 T CB 0.250 69.071 68.868 -0.079 0.000 0.899 28 T HN 0.139 nan 8.240 nan 0.000 0.491 29 K N 0.248 120.587 120.400 -0.101 0.000 2.267 29 K HA 0.228 4.548 4.320 0.000 0.000 0.213 29 K C 2.376 178.799 176.600 -0.295 0.000 1.060 29 K CA 0.609 56.771 56.287 -0.208 0.000 0.935 29 K CB -0.691 31.653 32.500 -0.261 0.000 1.096 29 K HN 0.393 nan 8.250 nan 0.000 0.468 30 H N 0.548 119.483 119.070 -0.224 0.000 2.270 30 H HA -0.113 4.443 4.556 0.000 0.000 0.299 30 H C 2.239 177.184 175.328 -0.637 0.000 1.077 30 H CA 1.849 57.620 56.048 -0.462 0.000 1.294 30 H CB -0.264 29.211 29.762 -0.478 0.000 1.371 30 H HN 0.431 nan 8.280 nan 0.000 0.491 31 H N 0.412 119.347 119.070 -0.227 0.000 2.353 31 H HA -0.165 4.391 4.556 0.000 0.000 0.300 31 H C 2.572 177.836 175.328 -0.107 0.000 1.090 31 H CA 1.202 57.203 56.048 -0.078 0.000 1.327 31 H CB 0.396 30.327 29.762 0.282 0.000 1.383 31 H HN 0.169 nan 8.280 nan 0.000 0.508 32 Q N 0.290 120.040 119.800 -0.082 0.000 2.112 32 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 32 Q C 2.223 178.151 176.000 -0.121 0.000 0.987 32 Q CA 2.551 58.265 55.803 -0.148 0.000 0.858 32 Q CB -0.476 28.156 28.738 -0.176 0.000 0.905 32 Q HN 0.403 nan 8.270 nan 0.000 0.420 33 T N -0.057 114.367 114.554 -0.217 0.000 2.746 33 T HA -0.160 4.190 4.350 0.000 0.000 0.267 33 T C 1.223 175.857 174.700 -0.110 0.000 1.039 33 T CA 1.560 63.532 62.100 -0.213 0.000 1.142 33 T CB -0.472 68.208 68.868 -0.312 0.000 0.866 33 T HN 0.346 nan 8.240 nan 0.000 0.444 34 Y N 1.123 121.456 120.300 0.056 0.000 2.181 34 Y HA -0.083 4.468 4.550 0.000 0.000 0.288 34 Y C 2.615 178.568 175.900 0.089 0.000 1.146 34 Y CA -0.226 57.929 58.100 0.092 0.000 1.164 34 Y CB -1.406 37.135 38.460 0.133 0.000 0.982 34 Y HN 0.013 nan 8.280 nan 0.000 0.515 35 V N 0.711 120.741 119.914 0.193 0.000 2.287 35 V HA -0.321 3.799 4.120 0.000 0.000 0.248 35 V C 2.028 178.155 176.094 0.055 0.000 1.053 35 V CA 2.137 64.458 62.300 0.036 0.000 1.027 35 V CB -0.644 31.122 31.823 -0.093 0.000 0.646 35 V HN 0.434 nan 8.190 nan 0.000 0.447 36 N N 0.833 119.545 118.700 0.021 0.000 2.084 36 N HA -0.139 4.601 4.740 0.000 0.000 0.190 36 N C 1.632 177.161 175.510 0.032 0.000 1.030 36 N CA 1.577 54.631 53.050 0.006 0.000 0.849 36 N CB -0.643 37.831 38.487 -0.022 0.000 1.012 36 N HN 0.472 nan 8.380 nan 0.000 0.423 37 N N 0.857 119.594 118.700 0.061 0.000 2.216 37 N HA 0.006 4.746 4.740 0.000 0.000 0.183 37 N C 1.613 177.178 175.510 0.092 0.000 1.017 37 N CA 0.988 54.083 53.050 0.075 0.000 0.861 37 N CB -0.418 38.129 38.487 0.100 0.000 0.986 37 N HN 0.237 nan 8.380 nan 0.000 0.428 38 A N 1.465 124.370 122.820 0.142 0.000 1.877 38 A HA -0.119 4.202 4.320 0.000 0.000 0.216 38 A C 2.061 179.675 177.584 0.050 0.000 1.186 38 A CA 1.337 53.474 52.037 0.167 0.000 0.620 38 A CB -0.482 18.741 19.000 0.373 0.000 0.822 38 A HN 0.194 nan 8.150 nan 0.000 0.443 39 N N 0.455 119.163 118.700 0.013 0.000 2.120 39 N HA -0.099 4.641 4.740 0.000 0.000 0.188 39 N C 1.899 177.381 175.510 -0.047 0.000 1.024 39 N CA 1.540 54.539 53.050 -0.084 0.000 0.852 39 N CB -0.624 37.827 38.487 -0.059 0.000 1.003 39 N HN 0.457 nan 8.380 nan 0.000 0.424 40 A N 0.921 123.734 122.820 -0.011 0.000 1.883 40 A HA -0.076 4.244 4.320 0.000 0.000 0.217 40 A C 2.325 179.906 177.584 -0.005 0.000 1.186 40 A CA 2.208 54.242 52.037 -0.006 0.000 0.624 40 A CB -0.913 18.091 19.000 0.006 0.000 0.822 40 A HN 0.334 nan 8.150 nan 0.000 0.444 41 A N -0.879 121.943 122.820 0.003 0.000 1.968 41 A HA 0.128 4.448 4.320 0.000 0.000 0.217 41 A C 2.017 179.595 177.584 -0.010 0.000 1.169 41 A CA 1.268 53.306 52.037 0.002 0.000 0.638 41 A CB -0.425 18.582 19.000 0.012 0.000 0.812 41 A HN 0.458 nan 8.150 nan 0.000 0.446 42 L N -0.787 120.420 121.223 -0.026 0.000 2.492 42 L HA -0.021 4.319 4.340 0.000 0.000 0.223 42 L C 2.260 179.118 176.870 -0.019 0.000 1.132 42 L CA 0.765 55.587 54.840 -0.030 0.000 0.850 42 L CB -0.147 41.853 42.059 -0.097 0.000 0.966 42 L HN 0.436 nan 8.230 nan 0.000 0.454 43 E N 0.915 121.101 120.200 -0.023 0.000 2.118 43 E HA -0.247 4.103 4.350 0.000 0.000 0.195 43 E C 2.167 178.769 176.600 0.003 0.000 0.992 43 E CA 1.762 58.153 56.400 -0.015 0.000 0.804 43 E CB -0.035 29.656 29.700 -0.015 0.000 0.741 43 E HN 0.393 nan 8.360 nan 0.000 0.458 44 S N -0.820 114.888 115.700 0.013 0.000 2.603 44 S HA 0.057 4.527 4.470 0.000 0.000 0.220 44 S C 0.665 175.296 174.600 0.051 0.000 0.967 44 S CA -0.064 58.151 58.200 0.025 0.000 0.920 44 S CB -0.081 63.133 63.200 0.022 0.000 0.773 44 S HN 0.227 nan 8.310 nan 0.000 0.529 45 L N 2.154 123.419 121.223 0.070 0.000 2.581 45 L HA 0.395 4.735 4.340 0.000 0.000 0.241 45 L C -1.944 175.004 176.870 0.130 0.000 1.265 45 L CA -1.697 53.233 54.840 0.151 0.000 0.954 45 L CB 1.582 43.782 42.059 0.235 0.000 1.269 45 L HN 0.039 nan 8.230 nan 0.000 0.475 46 P HA -0.120 nan 4.420 nan 0.000 0.226 46 P C 0.601 177.893 177.300 -0.012 0.000 1.153 46 P CA 0.999 64.111 63.100 0.020 0.000 0.777 46 P CB 0.428 32.130 31.700 0.004 0.000 0.794 47 E N -1.000 119.166 120.200 -0.056 0.000 2.299 47 E HA -0.015 4.335 4.350 0.000 0.000 0.193 47 E C 1.343 177.771 176.600 -0.287 0.000 0.998 47 E CA 0.899 57.172 56.400 -0.212 0.000 0.851 47 E CB -0.857 28.636 29.700 -0.347 0.000 0.795 47 E HN 0.292 nan 8.360 nan 0.000 0.492 48 F N 0.449 120.401 119.950 0.004 0.000 2.582 48 F HA 0.346 4.873 4.527 0.000 0.000 0.290 48 F C 2.236 178.035 175.800 -0.001 0.000 1.115 48 F CA 0.402 58.409 58.000 0.013 0.000 1.445 48 F CB -0.220 38.791 39.000 0.017 0.000 1.126 48 F HN 0.050 nan 8.300 nan 0.000 0.574 49 A N 1.140 124.036 122.820 0.128 0.000 2.015 49 A HA -0.212 4.108 4.320 0.000 0.000 0.219 49 A C 1.697 179.276 177.584 -0.009 0.000 1.163 49 A CA 1.927 53.964 52.037 0.000 0.000 0.646 49 A CB -1.024 17.956 19.000 -0.034 0.000 0.806 49 A HN 0.525 nan 8.150 nan 0.000 0.448 50 N N -0.235 118.482 118.700 0.027 0.000 2.463 50 N HA 0.113 4.853 4.740 0.000 0.000 0.181 50 N C 0.335 175.894 175.510 0.083 0.000 1.078 50 N CA 0.117 53.189 53.050 0.037 0.000 0.902 50 N CB -0.603 37.894 38.487 0.017 0.000 0.970 50 N HN 0.461 nan 8.380 nan 0.000 0.451 51 L N 0.467 121.759 121.223 0.115 0.000 2.452 51 L HA 0.320 4.660 4.340 0.000 0.000 0.267 51 L C -1.933 175.069 176.870 0.219 0.000 1.188 51 L CA -2.032 52.895 54.840 0.146 0.000 0.821 51 L CB -0.049 42.106 42.059 0.159 0.000 1.102 51 L HN -0.095 nan 8.230 nan 0.000 0.470 52 P HA -0.061 nan 4.420 nan 0.000 0.266 52 P C 0.718 178.134 177.300 0.194 0.000 1.195 52 P CA -0.063 63.145 63.100 0.180 0.000 0.768 52 P CB 0.799 32.563 31.700 0.106 0.000 0.838 53 V N 2.775 122.774 119.914 0.143 0.000 2.392 53 V HA -0.281 3.839 4.120 0.000 0.000 0.249 53 V C 1.645 177.748 176.094 0.015 0.000 1.059 53 V CA 2.174 64.495 62.300 0.035 0.000 1.051 53 V CB -0.806 30.824 31.823 -0.322 0.000 0.658 53 V HN 0.507 nan 8.190 nan 0.000 0.455 54 E N -0.139 120.053 120.200 -0.013 0.000 2.204 54 E HA -0.187 4.163 4.350 0.000 0.000 0.194 54 E C 2.090 178.702 176.600 0.020 0.000 0.989 54 E CA 1.335 57.721 56.400 -0.023 0.000 0.824 54 E CB -0.141 29.547 29.700 -0.020 0.000 0.756 54 E HN 0.830 nan 8.360 nan 0.000 0.477 55 E N 0.165 120.401 120.200 0.060 0.000 2.060 55 E HA -0.125 4.225 4.350 0.000 0.000 0.189 55 E C 1.924 178.583 176.600 0.099 0.000 0.974 55 E CA 0.321 56.766 56.400 0.075 0.000 0.808 55 E CB -0.035 29.716 29.700 0.084 0.000 0.768 55 E HN 0.179 nan 8.360 nan 0.000 0.453 56 L N 2.087 123.396 121.223 0.142 0.000 2.051 56 L HA -0.204 4.137 4.340 0.000 0.000 0.214 56 L C 2.261 179.194 176.870 0.105 0.000 1.076 56 L CA 1.943 56.889 54.840 0.178 0.000 0.758 56 L CB -0.588 41.617 42.059 0.243 0.000 0.890 56 L HN 0.479 nan 8.230 nan 0.000 0.433 57 I N -3.374 117.231 120.570 0.059 0.000 3.176 57 I HA -0.055 4.115 4.170 0.000 0.000 0.275 57 I C 1.640 177.758 176.117 0.002 0.000 1.298 57 I CA 1.143 62.450 61.300 0.012 0.000 1.445 57 I CB -1.125 36.856 38.000 -0.032 0.000 1.075 57 I HN 0.418 nan 8.210 nan 0.000 0.482 58 T N -2.219 112.349 114.554 0.024 0.000 3.188 58 T HA 0.244 4.594 4.350 0.000 0.000 0.250 58 T C 0.931 175.658 174.700 0.045 0.000 1.077 58 T CA -0.163 61.950 62.100 0.022 0.000 0.967 58 T CB -0.197 68.687 68.868 0.026 0.000 1.006 58 T HN 0.498 nan 8.240 nan 0.000 0.552 59 K N 0.246 120.683 120.400 0.063 0.000 2.619 59 K HA 0.402 4.722 4.320 0.000 0.000 0.201 59 K C 1.011 177.633 176.600 0.037 0.000 1.090 59 K CA -0.157 56.189 56.287 0.097 0.000 1.063 59 K CB 0.430 33.059 32.500 0.215 0.000 0.810 59 K HN 0.219 nan 8.250 nan 0.000 0.506 60 L N 0.917 122.138 121.223 -0.003 0.000 2.131 60 L HA -0.202 4.138 4.340 0.000 0.000 0.210 60 L C 1.463 178.305 176.870 -0.047 0.000 1.092 60 L CA 1.204 56.014 54.840 -0.049 0.000 0.759 60 L CB -0.243 41.799 42.059 -0.029 0.000 0.903 60 L HN 0.231 nan 8.230 nan 0.000 0.435 61 D N -0.159 120.237 120.400 -0.007 0.000 2.178 61 D HA -0.173 4.467 4.640 0.000 0.000 0.202 61 D C 2.208 178.519 176.300 0.018 0.000 0.974 61 D CA 1.042 55.046 54.000 0.006 0.000 0.841 61 D CB -0.051 40.761 40.800 0.020 0.000 0.953 61 D HN 0.473 nan 8.370 nan 0.000 0.478 62 Q N -0.086 119.744 119.800 0.051 0.000 2.369 62 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 62 Q C 0.782 176.837 176.000 0.092 0.000 0.963 62 Q CA 0.156 56.042 55.803 0.140 0.000 0.894 62 Q CB 0.379 29.301 28.738 0.306 0.000 0.965 62 Q HN 0.299 nan 8.270 nan 0.000 0.475 63 L N 1.881 123.003 121.223 -0.169 0.000 2.464 63 L HA 0.148 4.488 4.340 0.000 0.000 0.264 63 L C -1.985 174.819 176.870 -0.109 0.000 1.199 63 L CA -2.005 52.625 54.840 -0.350 0.000 0.818 63 L CB -0.277 41.528 42.059 -0.423 0.000 1.102 63 L HN -0.108 nan 8.230 nan 0.000 0.473 64 P HA -0.004 nan 4.420 nan 0.000 0.266 64 P C 0.079 177.359 177.300 -0.034 0.000 1.195 64 P CA -0.011 63.076 63.100 -0.021 0.000 0.768 64 P CB 0.793 32.490 31.700 -0.006 0.000 0.838 65 A N 3.660 126.472 122.820 -0.013 0.000 1.958 65 A HA -0.232 4.088 4.320 0.000 0.000 0.221 65 A C 1.536 179.111 177.584 -0.014 0.000 1.178 65 A CA 2.204 54.234 52.037 -0.012 0.000 0.642 65 A CB -1.165 17.835 19.000 -0.001 0.000 0.816 65 A HN 0.668 nan 8.150 nan 0.000 0.453 66 D N -1.572 118.821 120.400 -0.011 0.000 2.336 66 D HA -0.003 4.637 4.640 0.000 0.000 0.229 66 D C 1.032 177.324 176.300 -0.014 0.000 1.061 66 D CA 0.449 54.445 54.000 -0.007 0.000 0.875 66 D CB 0.001 40.800 40.800 -0.000 0.000 0.904 66 D HN 0.300 nan 8.370 nan 0.000 0.525 67 K N 0.090 120.469 120.400 -0.034 0.000 2.373 67 K HA 0.085 4.406 4.320 0.000 0.000 0.200 67 K C 1.622 178.188 176.600 -0.057 0.000 1.054 67 K CA -0.090 56.167 56.287 -0.050 0.000 1.065 67 K CB 0.861 33.307 32.500 -0.091 0.000 0.886 67 K HN 0.179 nan 8.250 nan 0.000 0.546 68 K N 1.244 121.615 120.400 -0.048 0.000 2.002 68 K HA -0.089 4.231 4.320 0.000 0.000 0.209 68 K C 1.668 178.260 176.600 -0.014 0.000 1.048 68 K CA 1.929 58.190 56.287 -0.043 0.000 0.930 68 K CB 0.067 32.550 32.500 -0.028 0.000 0.714 68 K HN -0.113 nan 8.250 nan 0.000 0.438 69 T N 0.420 114.976 114.554 0.004 0.000 2.812 69 T HA -0.094 4.257 4.350 0.000 0.000 0.264 69 T C 1.729 176.454 174.700 0.041 0.000 1.042 69 T CA 1.110 63.225 62.100 0.026 0.000 1.140 69 T CB -0.110 68.777 68.868 0.031 0.000 0.870 69 T HN 0.129 nan 8.240 nan 0.000 0.445 70 V N 1.014 120.949 119.914 0.036 0.000 2.490 70 V HA -0.042 4.078 4.120 0.000 0.000 0.250 70 V C 2.049 178.179 176.094 0.061 0.000 1.061 70 V CA 1.554 63.886 62.300 0.054 0.000 1.064 70 V CB -0.381 31.467 31.823 0.043 0.000 0.670 70 V HN 0.462 nan 8.190 nan 0.000 0.461 71 L N -0.607 120.637 121.223 0.035 0.000 2.249 71 L HA 0.055 4.395 4.340 0.000 0.000 0.207 71 L C 2.655 179.551 176.870 0.043 0.000 1.090 71 L CA 1.244 56.111 54.840 0.044 0.000 0.802 71 L CB -0.528 41.534 42.059 0.004 0.000 0.947 71 L HN 0.264 nan 8.230 nan 0.000 0.453 72 R N 0.597 121.112 120.500 0.026 0.000 2.083 72 R HA -0.200 4.141 4.340 0.000 0.000 0.237 72 R C 2.011 178.335 176.300 0.039 0.000 1.137 72 R CA 2.054 58.169 56.100 0.025 0.000 0.951 72 R CB -0.108 30.207 30.300 0.025 0.000 0.851 72 R HN 0.371 nan 8.270 nan 0.000 0.434 73 N N 0.481 119.222 118.700 0.067 0.000 2.106 73 N HA -0.122 4.618 4.740 0.000 0.000 0.188 73 N C 1.331 176.869 175.510 0.046 0.000 1.029 73 N CA 1.431 54.536 53.050 0.091 0.000 0.848 73 N CB -0.457 38.118 38.487 0.147 0.000 1.007 73 N HN 0.372 nan 8.380 nan 0.000 0.423 74 N N 0.551 119.310 118.700 0.099 0.000 2.336 74 N HA 0.081 4.821 4.740 0.000 0.000 0.177 74 N C 1.623 177.215 175.510 0.136 0.000 1.018 74 N CA 0.660 53.801 53.050 0.152 0.000 0.878 74 N CB 0.028 38.650 38.487 0.225 0.000 0.997 74 N HN 0.150 nan 8.380 nan 0.000 0.433 75 A N 1.221 124.123 122.820 0.137 0.000 1.898 75 A HA 0.023 4.343 4.320 0.000 0.000 0.216 75 A C 2.335 179.928 177.584 0.016 0.000 1.181 75 A CA 1.831 53.953 52.037 0.142 0.000 0.620 75 A CB -1.161 17.940 19.000 0.169 0.000 0.819 75 A HN 0.329 nan 8.150 nan 0.000 0.442 76 G N -0.348 108.432 108.800 -0.034 0.000 2.446 76 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 76 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 76 G C 1.564 176.334 174.900 -0.216 0.000 1.168 76 G CA 1.341 46.371 45.100 -0.117 0.000 0.771 76 G HN 0.717 nan 8.290 nan 0.000 0.551 77 G N -0.094 108.511 108.800 -0.326 0.000 2.440 77 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 77 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 77 G C 1.629 176.387 174.900 -0.236 0.000 1.154 77 G CA 1.491 46.177 45.100 -0.690 0.000 0.767 77 G HN 0.560 nan 8.290 nan 0.000 0.552 78 H N 1.289 120.278 119.070 -0.134 0.000 2.321 78 H HA 0.141 4.697 4.556 0.000 0.000 0.300 78 H C 2.687 177.976 175.328 -0.065 0.000 1.087 78 H CA 1.867 57.937 56.048 0.035 0.000 1.319 78 H CB -0.517 29.258 29.762 0.021 0.000 1.379 78 H HN 0.265 nan 8.280 nan 0.000 0.501 79 A N 0.723 123.391 122.820 -0.253 0.000 1.877 79 A HA -0.221 4.099 4.320 0.000 0.000 0.216 79 A C 2.289 179.680 177.584 -0.322 0.000 1.186 79 A CA 1.806 53.653 52.037 -0.318 0.000 0.620 79 A CB -0.495 18.359 19.000 -0.244 0.000 0.822 79 A HN 0.563 nan 8.150 nan 0.000 0.443 80 N N -0.449 118.008 118.700 -0.404 0.000 2.084 80 N HA -0.137 4.603 4.740 0.000 0.000 0.190 80 N C 1.537 176.651 175.510 -0.659 0.000 1.030 80 N CA 1.866 54.500 53.050 -0.692 0.000 0.849 80 N CB -0.711 37.018 38.487 -1.264 0.000 1.012 80 N HN 0.731 nan 8.380 nan 0.000 0.423 81 H N 0.097 118.880 119.070 -0.478 0.000 2.395 81 H HA 0.158 4.714 4.556 0.000 0.000 0.299 81 H C 2.122 177.142 175.328 -0.513 0.000 1.070 81 H CA 1.294 56.993 56.048 -0.581 0.000 1.356 81 H CB -0.055 29.244 29.762 -0.772 0.000 1.401 81 H HN 0.108 nan 8.280 nan 0.000 0.524 82 S N 0.433 116.085 115.700 -0.080 0.000 2.370 82 S HA -0.157 4.314 4.470 0.000 0.000 0.226 82 S C 2.156 176.787 174.600 0.053 0.000 1.033 82 S CA 1.155 59.438 58.200 0.137 0.000 1.011 82 S CB -0.344 62.853 63.200 -0.005 0.000 0.852 82 S HN 0.367 nan 8.310 nan 0.000 0.457 83 L N 0.194 121.388 121.223 -0.049 0.000 2.017 83 L HA -0.094 4.246 4.340 0.000 0.000 0.208 83 L C 2.208 179.134 176.870 0.093 0.000 1.073 83 L CA 1.506 56.354 54.840 0.013 0.000 0.745 83 L CB -0.353 41.694 42.059 -0.020 0.000 0.894 83 L HN 0.229 nan 8.230 nan 0.000 0.432 84 F N 0.310 120.151 119.950 -0.182 0.000 2.065 84 F HA -0.268 4.259 4.527 0.000 0.000 0.298 84 F C 1.955 177.769 175.800 0.022 0.000 1.112 84 F CA 1.872 59.787 58.000 -0.141 0.000 1.212 84 F CB -0.909 37.874 39.000 -0.362 0.000 0.975 84 F HN 0.165 nan 8.300 nan 0.000 0.476 85 W N 0.462 121.910 121.300 0.246 0.000 2.358 85 W HA -0.169 4.491 4.660 0.000 0.000 0.303 85 W C 2.397 178.971 176.519 0.092 0.000 1.208 85 W CA 1.003 58.428 57.345 0.134 0.000 1.274 85 W CB -0.618 28.919 29.460 0.128 0.000 1.138 85 W HN -0.126 nan 8.180 nan 0.000 0.515 86 K N -0.108 120.455 120.400 0.272 0.000 2.365 86 K HA -0.008 4.312 4.320 0.000 0.000 0.199 86 K C 2.050 178.726 176.600 0.127 0.000 1.045 86 K CA 1.008 57.398 56.287 0.171 0.000 0.962 86 K CB -0.442 32.136 32.500 0.131 0.000 0.759 86 K HN 0.213 nan 8.250 nan 0.000 0.469 87 G N 0.684 109.546 108.800 0.103 0.000 3.088 87 G HA2 0.125 4.085 3.960 0.000 0.000 0.212 87 G HA3 0.125 4.085 3.960 0.000 0.000 0.212 87 G C 0.107 174.979 174.900 -0.046 0.000 1.173 87 G CA -0.131 44.994 45.100 0.043 0.000 0.779 87 G HN 0.007 nan 8.290 nan 0.000 0.540 88 L N 0.163 121.377 121.223 -0.016 0.000 2.362 88 L HA 0.678 5.019 4.340 0.000 0.000 0.275 88 L C -0.300 176.520 176.870 -0.083 0.000 0.998 88 L CA -0.790 53.974 54.840 -0.127 0.000 0.820 88 L CB 2.422 44.379 42.059 -0.170 0.000 1.270 88 L HN -0.086 nan 8.230 nan 0.000 0.415 89 K N 2.868 123.149 120.400 -0.198 0.000 2.600 89 K HA 0.306 4.626 4.320 0.000 0.000 0.262 89 K C -1.538 174.955 176.600 -0.177 0.000 0.935 89 K CA -0.795 55.399 56.287 -0.154 0.000 0.866 89 K CB 2.060 34.539 32.500 -0.036 0.000 1.354 89 K HN 0.465 nan 8.250 nan 0.000 0.419 90 K N 0.408 120.718 120.400 -0.150 0.000 2.168 90 K HA 0.324 4.645 4.320 0.000 0.000 0.258 90 K C 0.699 177.268 176.600 -0.051 0.000 1.010 90 K CA 0.835 57.060 56.287 -0.103 0.000 0.929 90 K CB 0.862 33.330 32.500 -0.053 0.000 0.998 90 K HN 0.870 nan 8.250 nan 0.000 0.479 91 G N 0.776 109.558 108.800 -0.031 0.000 2.159 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 91 G C 0.242 175.150 174.900 0.014 0.000 0.977 91 G CA 0.679 45.777 45.100 -0.002 0.000 0.652 91 G HN 0.725 nan 8.290 nan 0.000 0.531 92 T N -1.737 112.832 114.554 0.025 0.000 2.874 92 T HA 0.678 5.028 4.350 0.000 0.000 0.281 92 T C -0.063 174.714 174.700 0.129 0.000 0.994 92 T CA 0.397 62.544 62.100 0.079 0.000 1.015 92 T CB 2.271 71.202 68.868 0.104 0.000 1.028 92 T HN 0.437 nan 8.240 nan 0.000 0.523 93 T N 2.747 117.367 114.554 0.111 0.000 2.879 93 T HA 0.434 4.784 4.350 0.000 0.000 0.290 93 T C -0.502 174.139 174.700 -0.098 0.000 0.993 93 T CA -0.705 61.406 62.100 0.019 0.000 0.975 93 T CB 1.224 70.073 68.868 -0.032 0.000 0.981 93 T HN 0.760 nan 8.240 nan 0.000 0.439 94 L N 5.033 125.987 121.223 -0.449 0.000 2.455 94 L HA 0.440 4.781 4.340 0.000 0.000 0.272 94 L C 0.072 176.682 176.870 -0.433 0.000 1.174 94 L CA 0.884 55.245 54.840 -0.799 0.000 0.869 94 L CB -0.261 40.870 42.059 -1.547 0.000 1.130 94 L HN 0.874 nan 8.230 nan 0.000 0.474 95 Q N 3.612 123.224 119.800 -0.314 0.000 2.829 95 Q HA 0.639 4.979 4.340 0.000 0.000 0.296 95 Q C -0.067 175.850 176.000 -0.139 0.000 0.893 95 Q CA -0.654 55.033 55.803 -0.193 0.000 0.772 95 Q CB 0.434 29.100 28.738 -0.119 0.000 1.489 95 Q HN 1.157 nan 8.270 nan 0.000 0.420 96 G N 1.269 110.010 108.800 -0.098 0.000 2.539 96 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 96 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 96 G C -0.011 174.856 174.900 -0.055 0.000 1.233 96 G CA 0.589 45.657 45.100 -0.052 0.000 0.936 96 G HN 0.757 nan 8.290 nan 0.000 0.571 97 D N -0.244 120.159 120.400 0.005 0.000 2.084 97 D HA -0.057 4.583 4.640 0.000 0.000 0.194 97 D C 2.586 178.842 176.300 -0.074 0.000 0.990 97 D CA 1.579 55.611 54.000 0.054 0.000 0.826 97 D CB -0.318 40.606 40.800 0.206 0.000 0.971 97 D HN 0.385 nan 8.370 nan 0.000 0.453 98 L N 1.455 122.574 121.223 -0.173 0.000 2.013 98 L HA -0.194 4.146 4.340 0.000 0.000 0.212 98 L C 2.067 178.668 176.870 -0.448 0.000 1.073 98 L CA 1.920 56.440 54.840 -0.534 0.000 0.753 98 L CB -0.535 41.317 42.059 -0.344 0.000 0.890 98 L HN -0.098 nan 8.230 nan 0.000 0.432 99 K N -0.799 119.394 120.400 -0.345 0.000 2.032 99 K HA -0.214 4.106 4.320 0.000 0.000 0.209 99 K C 1.988 178.442 176.600 -0.243 0.000 1.048 99 K CA 1.542 57.620 56.287 -0.348 0.000 0.927 99 K CB -0.319 31.993 32.500 -0.314 0.000 0.712 99 K HN 0.495 nan 8.250 nan 0.000 0.441 100 A N 0.940 123.658 122.820 -0.171 0.000 1.908 100 A HA -0.148 4.172 4.320 0.000 0.000 0.218 100 A C 2.289 179.817 177.584 -0.093 0.000 1.181 100 A CA 2.049 54.024 52.037 -0.103 0.000 0.627 100 A CB -0.707 18.261 19.000 -0.053 0.000 0.818 100 A HN 0.505 nan 8.150 nan 0.000 0.445 101 A N -0.284 122.448 122.820 -0.147 0.000 1.897 101 A HA 0.001 4.321 4.320 0.000 0.000 0.215 101 A C 2.107 179.636 177.584 -0.092 0.000 1.181 101 A CA 1.348 53.315 52.037 -0.116 0.000 0.620 101 A CB -0.534 18.311 19.000 -0.260 0.000 0.821 101 A HN 0.486 nan 8.150 nan 0.000 0.443 102 I N -0.273 120.199 120.570 -0.164 0.000 2.226 102 I HA -0.261 3.909 4.170 0.000 0.000 0.245 102 I C 2.415 178.596 176.117 0.106 0.000 1.100 102 I CA 1.572 62.852 61.300 -0.033 0.000 1.374 102 I CB -0.406 37.388 38.000 -0.343 0.000 1.057 102 I HN 0.437 nan 8.210 nan 0.000 0.413 103 E N 0.341 120.533 120.200 -0.014 0.000 2.150 103 E HA -0.240 4.110 4.350 0.000 0.000 0.193 103 E C 2.237 178.859 176.600 0.036 0.000 0.985 103 E CA 0.721 57.130 56.400 0.015 0.000 0.814 103 E CB -0.135 29.542 29.700 -0.039 0.000 0.752 103 E HN 0.383 nan 8.360 nan 0.000 0.466 104 R N 1.001 121.507 120.500 0.010 0.000 2.075 104 R HA -0.151 4.189 4.340 0.000 0.000 0.232 104 R C 1.027 177.314 176.300 -0.022 0.000 1.126 104 R CA 1.795 57.895 56.100 -0.001 0.000 0.963 104 R CB 0.131 30.429 30.300 -0.003 0.000 0.858 104 R HN 0.041 nan 8.270 nan 0.000 0.435 105 D N -1.064 119.304 120.400 -0.054 0.000 2.327 105 D HA -0.008 4.633 4.640 0.000 0.000 0.205 105 D C 0.627 176.674 176.300 -0.422 0.000 0.989 105 D CA 0.832 54.678 54.000 -0.256 0.000 0.873 105 D CB 0.282 40.851 40.800 -0.385 0.000 0.955 105 D HN 0.276 nan 8.370 nan 0.000 0.515 106 F N -1.170 118.817 119.950 0.062 0.000 2.746 106 F HA 0.334 4.861 4.527 0.000 0.000 0.320 106 F C 1.859 177.695 175.800 0.059 0.000 1.097 106 F CA 0.034 58.090 58.000 0.094 0.000 1.195 106 F CB 1.017 40.122 39.000 0.175 0.000 1.056 106 F HN -0.002 nan 8.300 nan 0.000 0.562 107 G N 0.944 109.844 108.800 0.166 0.000 2.284 107 G HA2 -0.219 3.741 3.960 0.000 0.000 0.247 107 G HA3 -0.219 3.741 3.960 0.000 0.000 0.247 107 G C 0.270 175.215 174.900 0.076 0.000 1.012 107 G CA 0.328 45.484 45.100 0.094 0.000 0.618 107 G HN 0.942 nan 8.290 nan 0.000 0.521 108 S N -2.581 113.183 115.700 0.107 0.000 2.622 108 S HA 0.494 4.964 4.470 0.000 0.000 0.275 108 S C 0.595 175.218 174.600 0.038 0.000 1.112 108 S CA 0.363 58.587 58.200 0.040 0.000 0.837 108 S CB 1.092 64.302 63.200 0.017 0.000 1.082 108 S HN 1.108 nan 8.310 nan 0.000 0.456 109 V N 1.375 121.261 119.914 -0.048 0.000 2.343 109 V HA -0.128 3.992 4.120 0.000 0.000 0.247 109 V C 2.117 178.173 176.094 -0.065 0.000 1.051 109 V CA 2.450 64.697 62.300 -0.087 0.000 1.036 109 V CB -0.946 30.753 31.823 -0.206 0.000 0.654 109 V HN 0.922 nan 8.190 nan 0.000 0.451 110 D N -0.000 120.349 120.400 -0.085 0.000 2.144 110 D HA -0.125 4.515 4.640 0.000 0.000 0.200 110 D C 2.051 178.319 176.300 -0.053 0.000 0.978 110 D CA 1.300 55.240 54.000 -0.100 0.000 0.833 110 D CB -0.480 40.274 40.800 -0.077 0.000 0.961 110 D HN 0.563 nan 8.370 nan 0.000 0.470 111 N N -0.312 118.397 118.700 0.015 0.000 2.069 111 N HA -0.170 4.570 4.740 0.000 0.000 0.191 111 N C 1.726 177.265 175.510 0.048 0.000 1.031 111 N CA 0.722 53.814 53.050 0.071 0.000 0.852 111 N CB -0.241 38.338 38.487 0.153 0.000 1.018 111 N HN 0.107 nan 8.380 nan 0.000 0.423 112 F N 2.419 122.277 119.950 -0.154 0.000 2.095 112 F HA -0.152 4.375 4.527 0.000 0.000 0.298 112 F C 2.003 177.681 175.800 -0.202 0.000 1.104 112 F CA 1.455 59.161 58.000 -0.490 0.000 1.232 112 F CB -0.184 38.383 39.000 -0.722 0.000 0.987 112 F HN -0.159 nan 8.300 nan 0.000 0.475 113 K N 0.415 120.474 120.400 -0.568 0.000 2.057 113 K HA -0.128 4.192 4.320 0.000 0.000 0.207 113 K C 2.369 178.920 176.600 -0.082 0.000 1.049 113 K CA 1.305 57.284 56.287 -0.512 0.000 0.931 113 K CB -0.621 31.508 32.500 -0.619 0.000 0.714 113 K HN 0.405 nan 8.250 nan 0.000 0.440 114 A N 1.451 124.226 122.820 -0.075 0.000 1.902 114 A HA -0.227 4.093 4.320 0.000 0.000 0.217 114 A C 2.071 179.665 177.584 0.018 0.000 1.181 114 A CA 1.636 53.679 52.037 0.011 0.000 0.623 114 A CB -0.418 18.589 19.000 0.012 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.443 115 E N -1.524 118.670 120.200 -0.010 0.000 2.106 115 E HA -0.182 4.168 4.350 0.000 0.000 0.192 115 E C 1.724 178.334 176.600 0.017 0.000 0.984 115 E CA 1.120 57.542 56.400 0.037 0.000 0.806 115 E CB -0.221 29.557 29.700 0.130 0.000 0.750 115 E HN 0.616 nan 8.360 nan 0.000 0.458 116 F N 1.652 121.478 119.950 -0.207 0.000 2.163 116 F HA -0.078 4.449 4.527 0.000 0.000 0.297 116 F C 1.962 177.713 175.800 -0.081 0.000 1.094 116 F CA 1.571 59.480 58.000 -0.151 0.000 1.290 116 F CB 0.105 38.941 39.000 -0.273 0.000 1.017 116 F HN 0.006 nan 8.300 nan 0.000 0.483 117 E N 0.211 120.504 120.200 0.155 0.000 2.077 117 E HA -0.238 4.112 4.350 0.000 0.000 0.193 117 E C 2.058 178.617 176.600 -0.068 0.000 0.989 117 E CA 1.589 58.018 56.400 0.049 0.000 0.800 117 E CB -0.153 29.629 29.700 0.136 0.000 0.746 117 E HN 0.440 nan 8.360 nan 0.000 0.452 118 K N 0.498 120.873 120.400 -0.042 0.000 2.057 118 K HA -0.088 4.232 4.320 0.000 0.000 0.207 118 K C 2.201 178.743 176.600 -0.096 0.000 1.049 118 K CA 1.121 57.379 56.287 -0.049 0.000 0.931 118 K CB -0.110 32.383 32.500 -0.012 0.000 0.714 118 K HN 0.055 nan 8.250 nan 0.000 0.440 119 A N 1.537 124.269 122.820 -0.148 0.000 1.898 119 A HA -0.038 4.282 4.320 0.000 0.000 0.216 119 A C 2.384 179.811 177.584 -0.261 0.000 1.181 119 A CA 1.600 53.530 52.037 -0.179 0.000 0.620 119 A CB -0.617 18.267 19.000 -0.193 0.000 0.819 119 A HN 0.308 nan 8.150 nan 0.000 0.442 120 A N -0.077 122.502 122.820 -0.402 0.000 1.902 120 A HA 0.166 4.486 4.320 0.000 0.000 0.217 120 A C 2.463 179.889 177.584 -0.265 0.000 1.181 120 A CA 2.038 53.827 52.037 -0.415 0.000 0.623 120 A CB -0.905 17.789 19.000 -0.510 0.000 0.818 120 A HN 1.008 nan 8.150 nan 0.000 0.443 121 A N -1.003 121.698 122.820 -0.200 0.000 1.929 121 A HA 0.025 4.345 4.320 0.000 0.000 0.216 121 A C 2.277 179.809 177.584 -0.086 0.000 1.176 121 A CA 1.765 53.718 52.037 -0.141 0.000 0.628 121 A CB -0.551 18.388 19.000 -0.102 0.000 0.816 121 A HN 0.412 nan 8.150 nan 0.000 0.444 122 S N -0.770 114.888 115.700 -0.070 0.000 2.562 122 S HA 0.046 4.516 4.470 0.000 0.000 0.221 122 S C 1.066 175.674 174.600 0.012 0.000 0.975 122 S CA 0.028 58.220 58.200 -0.014 0.000 0.918 122 S CB -0.228 62.962 63.200 -0.018 0.000 0.772 122 S HN 0.522 nan 8.310 nan 0.000 0.531 123 R N 1.961 122.435 120.500 -0.043 0.000 2.345 123 R HA 0.134 4.474 4.340 0.000 0.000 0.331 123 R C -0.944 175.347 176.300 -0.016 0.000 1.067 123 R CA -0.466 55.612 56.100 -0.036 0.000 0.962 123 R CB -1.239 28.997 30.300 -0.107 0.000 0.987 123 R HN 0.074 nan 8.270 nan 0.000 0.451 124 F N 5.582 125.472 119.950 -0.100 0.000 2.424 124 F HA 0.488 5.015 4.527 0.000 0.000 0.356 124 F C 1.120 176.839 175.800 -0.135 0.000 1.110 124 F CA 1.385 59.324 58.000 -0.102 0.000 1.161 124 F CB 0.603 39.558 39.000 -0.076 0.000 1.115 124 F HN 0.892 nan 8.300 nan 0.000 0.507 125 G N 3.299 111.688 108.800 -0.686 0.000 2.484 125 G HA2 -0.165 3.795 3.960 0.000 0.000 0.225 125 G HA3 -0.165 3.795 3.960 0.000 0.000 0.225 125 G C -0.815 173.781 174.900 -0.506 0.000 1.250 125 G CA -0.477 44.295 45.100 -0.546 0.000 0.926 125 G HN 0.790 nan 8.290 nan 0.000 0.581 126 S N 0.466 115.788 115.700 -0.630 0.000 2.586 126 S HA 0.803 5.273 4.470 0.000 0.000 0.274 126 S C 0.764 174.986 174.600 -0.631 0.000 1.281 126 S CA 0.943 58.539 58.200 -1.007 0.000 1.035 126 S CB 1.144 63.178 63.200 -1.943 0.000 0.962 126 S HN 2.259 nan 8.310 nan 0.000 0.512 127 G N 0.624 109.147 108.800 -0.462 0.000 2.336 127 G HA2 0.413 4.373 3.960 0.000 0.000 0.286 127 G HA3 0.413 4.373 3.960 0.000 0.000 0.286 127 G C -2.589 172.246 174.900 -0.108 0.000 1.269 127 G CA -0.883 44.223 45.100 0.010 0.000 0.873 127 G HN 0.556 nan 8.290 nan 0.000 0.494 128 W N -0.057 121.145 121.300 -0.163 0.000 3.032 128 W HA 0.768 5.428 4.660 0.000 0.000 0.335 128 W C 0.090 176.250 176.519 -0.599 0.000 1.154 128 W CA -0.081 56.957 57.345 -0.512 0.000 1.204 128 W CB 2.496 31.498 29.460 -0.763 0.000 1.416 128 W HN 0.923 nan 8.180 nan 0.000 0.521 129 A N 1.735 124.214 122.820 -0.568 0.000 2.337 129 A HA 0.923 5.244 4.320 0.000 0.000 0.329 129 A C -1.977 175.307 177.584 -0.499 0.000 1.146 129 A CA -0.547 51.157 52.037 -0.554 0.000 0.800 129 A CB 0.673 19.166 19.000 -0.845 0.000 1.220 129 A HN 0.651 nan 8.150 nan 0.000 0.472 130 W N 0.816 122.180 121.300 0.108 0.000 3.032 130 W HA 0.558 5.218 4.660 0.000 0.000 0.335 130 W C -0.794 176.030 176.519 0.509 0.000 1.154 130 W CA -0.589 56.951 57.345 0.326 0.000 1.204 130 W CB 1.884 31.444 29.460 0.166 0.000 1.416 130 W HN 0.564 nan 8.180 nan 0.000 0.521 131 L N 4.832 126.543 121.223 0.813 0.000 2.265 131 L HA 0.753 5.093 4.340 0.000 0.000 0.289 131 L C -0.371 176.777 176.870 0.463 0.000 1.033 131 L CA -0.708 54.525 54.840 0.655 0.000 0.814 131 L CB 0.329 42.742 42.059 0.589 0.000 1.203 131 L HN 0.328 nan 8.230 nan 0.000 0.423 132 V N 3.247 123.399 119.914 0.397 0.000 2.919 132 V HA 0.648 4.768 4.120 0.000 0.000 0.316 132 V C -0.898 175.372 176.094 0.292 0.000 1.077 132 V CA -1.004 61.452 62.300 0.261 0.000 0.977 132 V CB 1.874 33.792 31.823 0.158 0.000 1.039 132 V HN 0.745 nan 8.190 nan 0.000 0.441 133 L N 2.814 124.215 121.223 0.297 0.000 2.276 133 L HA 0.567 4.907 4.340 0.000 0.000 0.286 133 L C -0.033 176.962 176.870 0.208 0.000 1.024 133 L CA -0.161 54.859 54.840 0.300 0.000 0.826 133 L CB 0.719 43.007 42.059 0.381 0.000 1.211 133 L HN 0.786 nan 8.230 nan 0.000 0.422 134 K N 4.836 125.328 120.400 0.153 0.000 2.354 134 K HA 0.583 4.903 4.320 0.000 0.000 0.257 134 K C 0.667 177.310 176.600 0.072 0.000 1.062 134 K CA 0.193 56.540 56.287 0.100 0.000 0.971 134 K CB 0.872 33.422 32.500 0.083 0.000 1.305 134 K HN 0.920 nan 8.250 nan 0.000 0.449 135 G N 3.467 112.299 108.800 0.053 0.000 2.595 135 G HA2 -0.375 3.585 3.960 0.000 0.000 0.297 135 G HA3 -0.375 3.585 3.960 0.000 0.000 0.297 135 G C 0.268 175.186 174.900 0.030 0.000 1.181 135 G CA 0.568 45.684 45.100 0.026 0.000 0.963 135 G HN 0.729 nan 8.290 nan 0.000 0.541 136 D N 0.816 121.236 120.400 0.034 0.000 2.402 136 D HA 0.306 4.946 4.640 0.000 0.000 0.216 136 D C 0.646 176.993 176.300 0.079 0.000 1.128 136 D CA 0.515 54.543 54.000 0.046 0.000 0.833 136 D CB 0.382 41.196 40.800 0.024 0.000 0.971 136 D HN 0.618 nan 8.370 nan 0.000 0.503 137 K N 0.823 121.269 120.400 0.077 0.000 2.345 137 K HA 0.412 4.732 4.320 0.000 0.000 0.255 137 K C -0.680 175.980 176.600 0.100 0.000 0.934 137 K CA -0.744 55.579 56.287 0.059 0.000 0.801 137 K CB 1.675 34.179 32.500 0.006 0.000 1.137 137 K HN -0.025 nan 8.250 nan 0.000 0.424 138 L N 2.820 124.102 121.223 0.098 0.000 2.417 138 L HA 0.506 4.846 4.340 0.000 0.000 0.268 138 L C 0.013 176.978 176.870 0.158 0.000 1.158 138 L CA -0.240 54.721 54.840 0.202 0.000 0.819 138 L CB 1.385 43.613 42.059 0.282 0.000 1.112 138 L HN 0.796 nan 8.230 nan 0.000 0.458 139 A N 2.655 125.692 122.820 0.363 0.000 2.587 139 A HA 0.749 5.069 4.320 0.000 0.000 0.293 139 A C -1.314 176.619 177.584 0.582 0.000 1.087 139 A CA -0.491 51.789 52.037 0.404 0.000 0.692 139 A CB 1.793 20.929 19.000 0.227 0.000 1.291 139 A HN 0.310 nan 8.150 nan 0.000 0.407 140 V N 1.384 121.644 119.914 0.577 0.000 2.398 140 V HA 0.647 4.767 4.120 0.000 0.000 0.286 140 V C -0.014 176.262 176.094 0.303 0.000 1.026 140 V CA -0.045 62.541 62.300 0.477 0.000 0.868 140 V CB 1.007 33.087 31.823 0.429 0.000 0.982 140 V HN 1.383 nan 8.190 nan 0.000 0.443 141 V N 2.105 122.192 119.914 0.288 0.000 3.181 141 V HA 1.022 5.142 4.120 0.000 0.000 0.308 141 V C -0.525 175.726 176.094 0.261 0.000 1.214 141 V CA -0.541 61.897 62.300 0.230 0.000 1.053 141 V CB 2.181 34.133 31.823 0.215 0.000 1.069 141 V HN 0.941 nan 8.190 nan 0.000 0.441 142 S N 0.513 116.343 115.700 0.216 0.000 2.569 142 S HA 0.949 5.419 4.470 0.000 0.000 0.280 142 S C -0.445 174.309 174.600 0.257 0.000 1.111 142 S CA 0.066 58.396 58.200 0.217 0.000 0.887 142 S CB 2.036 65.253 63.200 0.027 0.000 1.095 142 S HN 2.183 nan 8.310 nan 0.000 0.476 143 T N -0.777 113.977 114.554 0.332 0.000 2.907 143 T HA 0.871 5.221 4.350 0.000 0.000 0.290 143 T C -0.122 174.715 174.700 0.228 0.000 1.066 143 T CA -0.723 61.548 62.100 0.285 0.000 1.012 143 T CB 1.197 70.288 68.868 0.372 0.000 1.184 143 T HN 1.393 nan 8.240 nan 0.000 0.522 144 A N 1.743 124.667 122.820 0.173 0.000 2.304 144 A HA 0.744 5.064 4.320 0.000 0.000 0.301 144 A C 0.766 178.473 177.584 0.206 0.000 1.132 144 A CA -0.549 51.559 52.037 0.118 0.000 0.819 144 A CB -0.441 18.598 19.000 0.065 0.000 1.094 144 A HN 1.024 nan 8.150 nan 0.000 0.492 145 N N 0.161 118.962 118.700 0.168 0.000 1.188 145 N HA -0.189 4.551 4.740 0.000 0.000 0.128 145 N C 0.093 176.072 175.510 0.781 0.000 0.759 145 N CA 1.604 54.904 53.050 0.417 0.000 0.905 145 N CB -0.656 37.995 38.487 0.273 0.000 1.156 145 N HN 0.751 nan 8.380 nan 0.000 0.553 146 Q N 1.871 121.978 119.800 0.511 0.000 2.189 146 Q HA 0.237 4.578 4.340 0.000 0.000 0.221 146 Q C -0.857 175.211 176.000 0.114 0.000 0.848 146 Q CA 0.053 56.027 55.803 0.284 0.000 1.007 146 Q CB -0.168 28.592 28.738 0.035 0.000 1.116 146 Q HN 0.412 nan 8.270 nan 0.000 0.481 147 D N 1.177 121.678 120.400 0.169 0.000 2.423 147 D HA 0.082 4.722 4.640 0.000 0.000 0.238 147 D C 0.028 176.346 176.300 0.030 0.000 1.142 147 D CA 0.469 54.516 54.000 0.079 0.000 0.884 147 D CB 0.954 41.813 40.800 0.099 0.000 1.199 147 D HN -0.065 nan 8.370 nan 0.000 0.438 148 S N 0.700 116.328 115.700 -0.120 0.000 2.548 148 S HA 0.461 4.931 4.470 0.000 0.000 0.286 148 S C -2.135 172.232 174.600 -0.390 0.000 1.098 148 S CA -1.621 56.355 58.200 -0.373 0.000 0.930 148 S CB 1.930 64.854 63.200 -0.459 0.000 1.070 148 S HN 0.046 nan 8.310 nan 0.000 0.480 149 P HA -0.056 nan 4.420 nan 0.000 0.221 149 P C 1.475 178.614 177.300 -0.268 0.000 1.145 149 P CA 0.926 63.788 63.100 -0.397 0.000 0.795 149 P CB -0.089 31.312 31.700 -0.498 0.000 0.775 150 L N -1.575 119.460 121.223 -0.314 0.000 2.265 150 L HA -0.085 4.256 4.340 0.000 0.000 0.215 150 L C 2.570 179.373 176.870 -0.111 0.000 1.117 150 L CA 1.239 55.973 54.840 -0.177 0.000 0.782 150 L CB -0.871 41.081 42.059 -0.178 0.000 0.914 150 L HN -0.042 nan 8.230 nan 0.000 0.441 151 M N -0.650 118.878 119.600 -0.121 0.000 2.557 151 M HA 0.123 4.603 4.480 0.000 0.000 0.259 151 M C 1.090 177.364 176.300 -0.044 0.000 1.086 151 M CA 0.642 55.902 55.300 -0.067 0.000 1.096 151 M CB -0.308 32.257 32.600 -0.059 0.000 1.424 151 M HN 0.341 nan 8.290 nan 0.000 0.488 152 G N 0.559 109.327 108.800 -0.054 0.000 2.756 152 G HA2 -0.173 3.787 3.960 0.000 0.000 0.678 152 G HA3 -0.173 3.787 3.960 0.000 0.000 0.678 152 G C 0.114 175.002 174.900 -0.020 0.000 1.349 152 G CA -0.459 44.623 45.100 -0.030 0.000 0.847 152 G HN 0.313 nan 8.290 nan 0.000 0.548 153 E N -0.120 120.076 120.200 -0.007 0.000 2.051 153 E HA -0.133 4.217 4.350 0.000 0.000 0.192 153 E C 3.003 179.606 176.600 0.006 0.000 0.991 153 E CA 1.836 58.237 56.400 0.002 0.000 0.799 153 E CB -0.518 29.187 29.700 0.008 0.000 0.748 153 E HN 1.023 nan 8.360 nan 0.000 0.449 154 A N 1.309 124.132 122.820 0.005 0.000 1.917 154 A HA -0.187 4.134 4.320 0.000 0.000 0.219 154 A C 2.295 179.884 177.584 0.009 0.000 1.182 154 A CA 1.419 53.460 52.037 0.008 0.000 0.633 154 A CB -0.581 18.423 19.000 0.007 0.000 0.819 154 A HN 0.164 nan 8.150 nan 0.000 0.448 155 I N -0.593 119.980 120.570 0.005 0.000 2.385 155 I HA -0.117 4.053 4.170 0.000 0.000 0.244 155 I C 2.631 178.756 176.117 0.013 0.000 1.089 155 I CA 1.475 62.779 61.300 0.007 0.000 1.410 155 I CB -0.053 37.947 38.000 0.001 0.000 1.117 155 I HN 0.484 nan 8.210 nan 0.000 0.429 156 S N -0.210 115.494 115.700 0.006 0.000 2.517 156 S HA 0.212 4.682 4.470 0.000 0.000 0.214 156 S C 1.665 176.284 174.600 0.031 0.000 0.991 156 S CA 0.456 58.666 58.200 0.016 0.000 0.906 156 S CB 0.697 63.889 63.200 -0.014 0.000 0.789 156 S HN 0.580 nan 8.310 nan 0.000 0.513 157 G N 0.628 109.442 108.800 0.023 0.000 2.184 157 G HA2 -0.020 3.940 3.960 0.000 0.000 0.264 157 G HA3 -0.020 3.940 3.960 0.000 0.000 0.264 157 G C 0.225 175.145 174.900 0.034 0.000 0.975 157 G CA 0.105 45.223 45.100 0.031 0.000 0.642 157 G HN 1.491 nan 8.290 nan 0.000 0.536 158 A N -1.352 121.479 122.820 0.018 0.000 2.564 158 A HA 1.075 5.395 4.320 0.000 0.000 0.288 158 A C -0.012 177.558 177.584 -0.023 0.000 1.164 158 A CA 0.624 52.669 52.037 0.012 0.000 0.712 158 A CB 1.357 20.371 19.000 0.024 0.000 1.303 158 A HN 2.024 nan 8.150 nan 0.000 0.418 159 S N -1.634 114.052 115.700 -0.024 0.000 2.643 159 S HA 0.943 5.413 4.470 0.000 0.000 0.270 159 S C -0.160 174.423 174.600 -0.028 0.000 1.166 159 S CA 0.008 58.185 58.200 -0.038 0.000 0.815 159 S CB 0.884 64.079 63.200 -0.008 0.000 1.139 159 S HN 2.860 nan 8.310 nan 0.000 0.472 160 G N -0.124 108.665 108.800 -0.018 0.000 2.392 160 G HA2 0.297 4.257 3.960 0.000 0.000 0.677 160 G HA3 0.297 4.257 3.960 0.000 0.000 0.677 160 G C -1.350 173.571 174.900 0.035 0.000 1.334 160 G CA -0.684 44.440 45.100 0.040 0.000 0.961 160 G HN 1.592 nan 8.290 nan 0.000 0.616 161 F N 2.739 122.671 119.950 -0.031 0.000 2.390 161 F HA 0.617 5.144 4.527 0.000 0.000 0.361 161 F C -1.857 173.942 175.800 -0.003 0.000 1.124 161 F CA -2.522 55.456 58.000 -0.036 0.000 1.149 161 F CB 1.254 40.252 39.000 -0.003 0.000 1.160 161 F HN 0.255 nan 8.300 nan 0.000 0.501 162 P HA -0.011 nan 4.420 nan 0.000 0.263 162 P C 0.562 177.585 177.300 -0.460 0.000 1.195 162 P CA 0.198 63.043 63.100 -0.424 0.000 0.762 162 P CB 0.628 32.039 31.700 -0.481 0.000 0.799 163 I N 2.537 123.096 120.570 -0.019 0.000 2.628 163 I HA 0.110 4.280 4.170 0.000 0.000 0.255 163 I C 1.064 177.270 176.117 0.147 0.000 1.119 163 I CA 1.410 62.772 61.300 0.104 0.000 1.448 163 I CB -0.630 37.531 38.000 0.269 0.000 1.133 163 I HN 0.382 nan 8.210 nan 0.000 0.438 164 M N -1.116 118.636 119.600 0.253 0.000 2.880 164 M HA 0.754 5.234 4.480 0.000 0.000 0.269 164 M C -0.690 175.875 176.300 0.441 0.000 1.248 164 M CA -0.574 54.893 55.300 0.278 0.000 0.821 164 M CB 1.778 34.468 32.600 0.151 0.000 1.650 164 M HN -0.116 nan 8.290 nan 0.000 0.479 165 G N 0.173 109.199 108.800 0.377 0.000 2.698 165 G HA2 0.694 4.654 3.960 0.000 0.000 0.293 165 G HA3 0.694 4.654 3.960 0.000 0.000 0.293 165 G C -2.789 172.148 174.900 0.062 0.000 1.437 165 G CA -0.816 44.370 45.100 0.144 0.000 0.852 165 G HN 1.041 nan 8.290 nan 0.000 0.499 166 L N 0.947 121.989 121.223 -0.302 0.000 2.376 166 L HA 0.607 4.947 4.340 0.000 0.000 0.275 166 L C -0.952 175.322 176.870 -0.993 0.000 0.987 166 L CA -0.818 53.606 54.840 -0.694 0.000 0.828 166 L CB 1.938 43.424 42.059 -0.956 0.000 1.249 166 L HN 0.490 nan 8.230 nan 0.000 0.409 167 D N 3.252 122.671 120.400 -1.635 0.000 2.358 167 D HA 0.178 4.818 4.640 0.000 0.000 0.258 167 D C 0.644 176.408 176.300 -0.894 0.000 1.223 167 D CA 0.183 52.940 54.000 -2.071 0.000 0.886 167 D CB 1.231 40.749 40.800 -2.138 0.000 1.120 167 D HN 0.408 nan 8.370 nan 0.000 0.482 168 V N 1.567 121.059 119.914 -0.703 0.000 3.214 168 V HA 0.373 4.493 4.120 0.000 0.000 0.330 168 V C 0.214 176.186 176.094 -0.203 0.000 1.403 168 V CA -0.995 61.136 62.300 -0.282 0.000 1.143 168 V CB -1.107 30.552 31.823 -0.273 0.000 1.098 168 V HN 0.270 nan 8.190 nan 0.000 0.463 169 W N 1.586 122.482 121.300 -0.675 0.000 2.231 169 W HA 0.280 4.940 4.660 0.000 0.000 0.341 169 W C 1.595 177.602 176.519 -0.854 0.000 1.298 169 W CA 0.311 57.210 57.345 -0.743 0.000 1.266 169 W CB 0.315 29.115 29.460 -1.099 0.000 1.172 169 W HN 0.269 nan 8.180 nan 0.000 0.568 170 E N 0.553 120.398 120.200 -0.592 0.000 2.153 170 E HA -0.279 4.072 4.350 0.000 0.000 0.194 170 E C 2.061 178.189 176.600 -0.787 0.000 0.988 170 E CA 1.550 57.398 56.400 -0.920 0.000 0.811 170 E CB -0.267 29.050 29.700 -0.639 0.000 0.746 170 E HN 0.637 nan 8.360 nan 0.000 0.466 171 H N -0.738 118.078 119.070 -0.423 0.000 2.492 171 H HA -0.008 4.549 4.556 0.000 0.000 0.296 171 H C 1.708 176.705 175.328 -0.552 0.000 1.095 171 H CA 0.959 56.742 56.048 -0.442 0.000 1.281 171 H CB -0.051 29.366 29.762 -0.575 0.000 1.374 171 H HN 0.133 nan 8.280 nan 0.000 0.545 172 A N 0.752 123.214 122.820 -0.598 0.000 2.123 172 A HA -0.001 4.319 4.320 0.000 0.000 0.214 172 A C 1.302 178.605 177.584 -0.468 0.000 1.152 172 A CA 0.636 52.401 52.037 -0.452 0.000 0.728 172 A CB -0.434 18.331 19.000 -0.392 0.000 0.814 172 A HN 0.743 nan 8.150 nan 0.000 0.464 173 Y N -7.013 112.948 120.300 -0.565 0.000 2.729 173 Y HA 0.396 4.947 4.550 0.000 0.000 0.266 173 Y C 1.250 177.102 175.900 -0.080 0.000 1.064 173 Y CA -0.845 56.946 58.100 -0.515 0.000 1.251 173 Y CB -0.415 37.261 38.460 -1.306 0.000 1.379 173 Y HN 0.015 nan 8.280 nan 0.000 0.569 174 Y N 1.490 121.561 120.300 -0.381 0.000 2.220 174 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 174 Y C 2.025 177.892 175.900 -0.055 0.000 1.129 174 Y CA 1.928 59.894 58.100 -0.223 0.000 1.161 174 Y CB -0.104 38.164 38.460 -0.319 0.000 0.997 174 Y HN 0.202 nan 8.280 nan 0.000 0.522 175 L N 0.057 121.300 121.223 0.033 0.000 2.042 175 L HA -0.282 4.058 4.340 0.000 0.000 0.210 175 L C 2.427 179.247 176.870 -0.082 0.000 1.076 175 L CA 2.158 56.998 54.840 -0.000 0.000 0.749 175 L CB -0.423 41.648 42.059 0.020 0.000 0.893 175 L HN 0.154 nan 8.230 nan 0.000 0.432 176 K N -0.725 119.610 120.400 -0.109 0.000 2.276 176 K HA 0.012 4.333 4.320 0.000 0.000 0.198 176 K C 1.534 177.848 176.600 -0.477 0.000 1.052 176 K CA 0.534 56.628 56.287 -0.321 0.000 0.984 176 K CB 0.279 32.496 32.500 -0.470 0.000 0.836 176 K HN 0.139 nan 8.250 nan 0.000 0.490 177 F N 1.074 120.970 119.950 -0.089 0.000 2.706 177 F HA 0.218 4.746 4.527 0.000 0.000 0.308 177 F C 0.634 176.301 175.800 -0.221 0.000 1.095 177 F CA -0.641 57.309 58.000 -0.082 0.000 1.244 177 F CB 0.418 39.421 39.000 0.004 0.000 1.063 177 F HN -0.072 nan 8.300 nan 0.000 0.582 178 Q N 1.025 120.593 119.800 -0.386 0.000 2.049 178 Q HA -0.365 3.976 4.340 0.000 0.000 0.409 178 Q C 1.430 177.089 176.000 -0.569 0.000 0.726 178 Q CA 2.069 57.179 55.803 -1.155 0.000 0.896 178 Q CB -1.281 27.058 28.738 -0.666 0.000 3.134 178 Q HN 0.467 nan 8.270 nan 0.000 0.836 179 N N 0.983 119.579 118.700 -0.173 0.000 2.515 179 N HA -0.097 4.643 4.740 0.000 0.000 0.185 179 N C -0.087 175.477 175.510 0.090 0.000 1.109 179 N CA 0.766 53.896 53.050 0.134 0.000 0.903 179 N CB -0.030 38.524 38.487 0.111 0.000 0.969 179 N HN 0.339 nan 8.380 nan 0.000 0.450 180 R N 1.361 121.892 120.500 0.052 0.000 4.792 180 R HA 0.175 4.515 4.340 0.000 0.000 0.205 180 R C 1.348 177.568 176.300 -0.134 0.000 1.875 180 R CA -0.259 55.852 56.100 0.019 0.000 1.588 180 R CB 0.015 30.372 30.300 0.095 0.000 1.401 180 R HN 0.236 nan 8.270 nan 0.000 0.834 181 R N 1.537 121.848 120.500 -0.316 0.000 2.103 181 R HA -0.137 4.203 4.340 0.000 0.000 0.242 181 R C -0.830 175.231 176.300 -0.398 0.000 1.142 181 R CA 1.633 57.328 56.100 -0.675 0.000 0.960 181 R CB -0.588 29.327 30.300 -0.641 0.000 0.858 181 R HN 0.224 nan 8.270 nan 0.000 0.439 182 P HA -0.091 nan 4.420 nan 0.000 0.220 182 P C 0.263 177.486 177.300 -0.128 0.000 1.148 182 P CA 1.200 64.209 63.100 -0.151 0.000 0.803 182 P CB -0.030 31.626 31.700 -0.073 0.000 0.782 183 D N -1.850 118.493 120.400 -0.095 0.000 2.144 183 D HA -0.175 4.465 4.640 0.000 0.000 0.200 183 D C 1.804 177.996 176.300 -0.179 0.000 0.978 183 D CA 1.063 55.064 54.000 0.002 0.000 0.833 183 D CB -0.861 40.071 40.800 0.220 0.000 0.961 183 D HN 0.224 nan 8.370 nan 0.000 0.470 184 Y N 1.306 121.134 120.300 -0.788 0.000 2.242 184 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 184 Y C 2.039 177.641 175.900 -0.495 0.000 1.137 184 Y CA 1.048 58.418 58.100 -1.216 0.000 1.181 184 Y CB -0.393 37.141 38.460 -1.543 0.000 0.989 184 Y HN -0.112 nan 8.280 nan 0.000 0.527 185 I N 0.351 120.596 120.570 -0.542 0.000 2.226 185 I HA -0.311 3.859 4.170 0.000 0.000 0.245 185 I C 2.210 178.107 176.117 -0.366 0.000 1.100 185 I CA 1.300 62.307 61.300 -0.487 0.000 1.374 185 I CB -0.395 37.408 38.000 -0.328 0.000 1.057 185 I HN 0.093 nan 8.210 nan 0.000 0.413 186 K N 0.625 120.926 120.400 -0.166 0.000 2.097 186 K HA -0.141 4.180 4.320 0.000 0.000 0.206 186 K C 1.908 178.527 176.600 0.031 0.000 1.049 186 K CA 1.146 57.440 56.287 0.012 0.000 0.933 186 K CB -0.426 32.147 32.500 0.120 0.000 0.717 186 K HN 0.338 nan 8.250 nan 0.000 0.442 187 E N 0.278 120.504 120.200 0.043 0.000 2.150 187 E HA -0.140 4.210 4.350 0.000 0.000 0.193 187 E C 1.773 178.388 176.600 0.026 0.000 0.985 187 E CA 0.426 56.924 56.400 0.163 0.000 0.814 187 E CB -0.334 29.631 29.700 0.441 0.000 0.752 187 E HN 0.224 nan 8.360 nan 0.000 0.466 188 F N 0.225 120.028 119.950 -0.243 0.000 2.192 188 F HA -0.215 4.312 4.527 0.000 0.000 0.301 188 F C 1.743 177.307 175.800 -0.393 0.000 1.079 188 F CA 1.313 59.073 58.000 -0.401 0.000 1.303 188 F CB -0.595 38.069 39.000 -0.561 0.000 1.024 188 F HN 0.040 nan 8.300 nan 0.000 0.494 189 W N 0.381 121.518 121.300 -0.270 0.000 2.392 189 W HA -0.176 4.485 4.660 0.000 0.000 0.279 189 W C 2.019 178.321 176.519 -0.361 0.000 1.225 189 W CA 0.485 57.629 57.345 -0.334 0.000 1.233 189 W CB -0.422 28.970 29.460 -0.114 0.000 1.122 189 W HN -0.062 nan 8.180 nan 0.000 0.561 190 N N 0.070 118.641 118.700 -0.216 0.000 2.457 190 N HA -0.086 4.654 4.740 0.000 0.000 0.180 190 N C 1.484 176.681 175.510 -0.522 0.000 1.050 190 N CA 1.649 54.433 53.050 -0.445 0.000 0.906 190 N CB -0.044 37.876 38.487 -0.945 0.000 0.968 190 N HN 0.239 nan 8.380 nan 0.000 0.445 191 V N -3.318 116.246 119.914 -0.584 0.000 3.502 191 V HA 0.289 4.409 4.120 0.000 0.000 0.288 191 V C 0.793 176.513 176.094 -0.624 0.000 1.461 191 V CA -0.364 61.584 62.300 -0.587 0.000 1.029 191 V CB 0.037 31.407 31.823 -0.756 0.000 0.843 191 V HN -0.154 nan 8.190 nan 0.000 0.438 192 V N 3.731 123.113 119.914 -0.887 0.000 2.493 192 V HA 0.232 4.352 4.120 0.000 0.000 0.292 192 V C 0.501 176.105 176.094 -0.817 0.000 1.016 192 V CA 0.307 61.970 62.300 -1.061 0.000 1.097 192 V CB 0.434 31.246 31.823 -1.684 0.000 0.947 192 V HN 0.681 nan 8.190 nan 0.000 0.479 193 N N 6.638 125.029 118.700 -0.516 0.000 2.400 193 N HA 0.069 4.809 4.740 0.000 0.000 0.267 193 N C 0.452 175.793 175.510 -0.283 0.000 1.208 193 N CA 0.238 53.111 53.050 -0.295 0.000 0.951 193 N CB 0.119 38.535 38.487 -0.117 0.000 1.227 193 N HN 0.807 nan 8.380 nan 0.000 0.488 194 W N 1.782 123.044 121.300 -0.063 0.000 2.519 194 W HA -0.016 4.644 4.660 0.000 0.000 0.266 194 W C 1.424 177.934 176.519 -0.015 0.000 1.253 194 W CA -0.285 57.029 57.345 -0.051 0.000 1.274 194 W CB 0.411 29.823 29.460 -0.079 0.000 1.114 194 W HN 0.444 nan 8.180 nan 0.000 0.596 195 D N 0.190 120.696 120.400 0.177 0.000 2.097 195 D HA -0.189 4.451 4.640 0.000 0.000 0.197 195 D C 1.838 178.211 176.300 0.123 0.000 0.984 195 D CA 1.506 55.584 54.000 0.130 0.000 0.826 195 D CB -0.441 40.411 40.800 0.088 0.000 0.973 195 D HN 0.130 nan 8.370 nan 0.000 0.460 196 E N 0.811 121.069 120.200 0.096 0.000 2.107 196 E HA -0.006 4.344 4.350 0.000 0.000 0.191 196 E C 1.878 178.557 176.600 0.132 0.000 0.982 196 E CA 1.142 57.601 56.400 0.100 0.000 0.809 196 E CB -0.270 29.475 29.700 0.074 0.000 0.756 196 E HN 0.130 nan 8.360 nan 0.000 0.459 197 A N 0.853 123.749 122.820 0.127 0.000 1.940 197 A HA -0.105 4.215 4.320 0.000 0.000 0.219 197 A C 2.428 180.170 177.584 0.263 0.000 1.176 197 A CA 2.095 54.245 52.037 0.187 0.000 0.631 197 A CB -1.011 18.103 19.000 0.190 0.000 0.814 197 A HN 0.380 nan 8.150 nan 0.000 0.446 198 A N -0.257 122.711 122.820 0.247 0.000 1.933 198 A HA 0.186 4.506 4.320 0.000 0.000 0.218 198 A C 2.493 180.224 177.584 0.245 0.000 1.175 198 A CA 2.005 54.187 52.037 0.241 0.000 0.628 198 A CB -0.947 18.157 19.000 0.174 0.000 0.814 198 A HN 1.026 nan 8.150 nan 0.000 0.444 199 A N -0.002 122.933 122.820 0.191 0.000 1.877 199 A HA -0.156 4.164 4.320 0.000 0.000 0.216 199 A C 2.247 179.944 177.584 0.190 0.000 1.186 199 A CA 1.498 53.630 52.037 0.159 0.000 0.620 199 A CB -0.474 18.602 19.000 0.126 0.000 0.822 199 A HN 0.551 nan 8.150 nan 0.000 0.443 200 R N -1.934 118.713 120.500 0.245 0.000 2.081 200 R HA -0.118 4.222 4.340 0.000 0.000 0.235 200 R C 1.989 178.537 176.300 0.414 0.000 1.131 200 R CA 1.587 57.899 56.100 0.352 0.000 0.960 200 R CB -0.543 29.961 30.300 0.340 0.000 0.856 200 R HN 0.575 nan 8.270 nan 0.000 0.436 201 F N 1.465 121.558 119.950 0.239 0.000 2.269 201 F HA -0.092 4.435 4.527 0.000 0.000 0.301 201 F C 2.112 177.977 175.800 0.109 0.000 1.082 201 F CA 0.980 59.098 58.000 0.196 0.000 1.360 201 F CB -0.107 38.985 39.000 0.153 0.000 1.041 201 F HN -0.026 nan 8.300 nan 0.000 0.512 202 A N 0.191 123.051 122.820 0.067 0.000 1.874 202 A HA 0.106 4.426 4.320 0.000 0.000 0.214 202 A C 2.416 179.929 177.584 -0.118 0.000 1.189 202 A CA 1.294 53.301 52.037 -0.049 0.000 0.615 202 A CB -1.442 17.590 19.000 0.055 0.000 0.830 202 A HN 0.417 nan 8.150 nan 0.000 0.443 203 A N -0.892 121.892 122.820 -0.061 0.000 1.855 203 A HA -0.025 4.296 4.320 0.000 0.000 0.215 203 A C 1.405 178.835 177.584 -0.257 0.000 1.191 203 A CA 1.860 53.830 52.037 -0.112 0.000 0.613 203 A CB -0.403 18.570 19.000 -0.045 0.000 0.829 203 A HN 0.540 nan 8.150 nan 0.000 0.442 204 K N -2.144 118.036 120.400 -0.367 0.000 3.407 204 K HA -0.186 4.134 4.320 0.000 0.000 0.312 204 K C -0.305 175.647 176.600 -1.080 0.000 1.302 204 K CA 1.566 57.463 56.287 -0.651 0.000 0.931 204 K CB -1.565 30.687 32.500 -0.413 0.000 1.257 204 K HN 0.643 nan 8.250 nan 0.000 0.454 205 K N 0.000 119.817 120.400 -0.972 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.882 56.287 -0.675 0.000 0.838 205 K CB 0.000 32.319 32.500 -0.302 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543