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 3flp_1_N DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N 2.947 122.867 119.914 0.010 0.000 2.488 2 V HA 0.396 4.516 4.120 0.000 0.000 0.277 2 V C -0.237 175.860 176.094 0.004 0.000 1.046 2 V CA 0.223 62.525 62.300 0.004 0.000 0.986 2 V CB 0.737 32.562 31.823 0.004 0.000 0.989 2 V HN 0.586 nan 8.190 nan 0.000 0.475 3 D N 2.846 123.249 120.400 0.004 0.000 2.302 3 D HA 0.201 4.842 4.640 0.000 0.000 0.248 3 D C 1.062 177.380 176.300 0.029 0.000 1.094 3 D CA -0.253 53.756 54.000 0.015 0.000 0.897 3 D CB 1.108 41.917 40.800 0.016 0.000 1.200 3 D HN 0.501 nan 8.370 nan 0.000 0.429 4 I N 2.868 123.457 120.570 0.032 0.000 2.567 4 I HA -0.187 3.983 4.170 0.000 0.000 0.257 4 I C 1.814 178.004 176.117 0.123 0.000 1.184 4 I CA 0.928 62.250 61.300 0.037 0.000 1.451 4 I CB 0.055 38.054 38.000 -0.001 0.000 1.089 4 I HN 0.458 nan 8.210 nan 0.000 0.441 5 R N 0.237 120.827 120.500 0.150 0.000 2.235 5 R HA -0.092 4.248 4.340 0.000 0.000 0.213 5 R C 0.957 177.395 176.300 0.229 0.000 1.059 5 R CA 0.912 57.166 56.100 0.256 0.000 0.997 5 R CB -0.068 30.317 30.300 0.142 0.000 0.884 5 R HN 0.403 nan 8.270 nan 0.000 0.462 6 D N -0.033 120.441 120.400 0.124 0.000 2.349 6 D HA 0.030 4.670 4.640 0.000 0.000 0.214 6 D C -0.038 176.319 176.300 0.096 0.000 1.063 6 D CA 0.199 54.217 54.000 0.030 0.000 0.847 6 D CB 0.538 41.298 40.800 -0.067 0.000 0.933 6 D HN -0.082 nan 8.370 nan 0.000 0.513 7 V N 2.119 122.179 119.914 0.243 0.000 2.740 7 V HA 0.011 4.131 4.120 0.000 0.000 0.303 7 V C 0.602 176.976 176.094 0.468 0.000 1.054 7 V CA 0.295 62.758 62.300 0.270 0.000 1.106 7 V CB 0.994 32.929 31.823 0.187 0.000 0.957 7 V HN 0.141 nan 8.190 nan 0.000 0.486 8 K N 4.711 125.317 120.400 0.343 0.000 2.395 8 K HA 0.722 5.042 4.320 0.000 0.000 0.247 8 K C -1.643 175.154 176.600 0.328 0.000 0.973 8 K CA -0.960 55.557 56.287 0.384 0.000 0.828 8 K CB 2.332 35.047 32.500 0.359 0.000 1.272 8 K HN 0.336 nan 8.250 nan 0.000 0.439 9 I N 1.788 122.529 120.570 0.285 0.000 2.465 9 I HA 0.219 4.389 4.170 0.000 0.000 0.291 9 I C -0.697 175.349 176.117 -0.118 0.000 1.014 9 I CA -0.660 60.665 61.300 0.042 0.000 1.093 9 I CB 1.744 39.720 38.000 -0.040 0.000 1.267 9 I HN 0.671 nan 8.210 nan 0.000 0.431 10 S N 6.094 121.687 115.700 -0.177 0.000 2.442 10 S HA 0.576 5.046 4.470 0.000 0.000 0.297 10 S C -0.559 173.873 174.600 -0.280 0.000 1.131 10 S CA -0.342 57.796 58.200 -0.103 0.000 1.092 10 S CB 0.557 63.795 63.200 0.064 0.000 0.998 10 S HN 0.266 nan 8.310 nan 0.000 0.478 11 F N 3.835 123.841 119.950 0.093 0.000 2.291 11 F HA 0.345 4.872 4.527 0.000 0.000 0.368 11 F C -1.701 174.166 175.800 0.112 0.000 1.085 11 F CA -2.081 55.980 58.000 0.101 0.000 1.165 11 F CB 0.783 39.859 39.000 0.127 0.000 1.429 11 F HN 0.419 nan 8.300 nan 0.000 0.503 12 P HA -0.070 nan 4.420 nan 0.000 0.217 12 P C 0.345 177.752 177.300 0.178 0.000 1.162 12 P CA 1.482 64.699 63.100 0.196 0.000 0.901 12 P CB 0.267 32.031 31.700 0.105 0.000 0.793 13 G N -3.691 105.201 108.800 0.154 0.000 2.368 13 G HA2 0.292 4.252 3.960 0.000 0.000 0.301 13 G HA3 0.292 4.252 3.960 0.000 0.000 0.301 13 G C -1.428 173.510 174.900 0.063 0.000 1.640 13 G CA -0.696 44.469 45.100 0.108 0.000 0.941 13 G HN -0.155 nan 8.290 nan 0.000 0.695 14 T N 0.641 115.215 114.554 0.034 0.000 2.824 14 T HA 0.714 5.064 4.350 0.000 0.000 0.280 14 T C -0.170 174.452 174.700 -0.131 0.000 0.995 14 T CA -0.274 61.796 62.100 -0.050 0.000 1.009 14 T CB 1.696 70.569 68.868 0.009 0.000 0.955 14 T HN 0.725 nan 8.240 nan 0.000 0.452 15 Q N 3.109 122.752 119.800 -0.261 0.000 2.487 15 Q HA 0.154 4.494 4.340 0.000 0.000 0.234 15 Q C -0.896 174.885 176.000 -0.364 0.000 0.828 15 Q CA -0.635 55.027 55.803 -0.235 0.000 0.907 15 Q CB 0.864 29.529 28.738 -0.122 0.000 1.462 15 Q HN 0.649 nan 8.270 nan 0.000 0.442 16 N N 4.756 123.204 118.700 -0.420 0.000 2.138 16 N HA -0.065 4.675 4.740 0.000 0.000 0.271 16 N C -1.635 173.796 175.510 -0.132 0.000 1.272 16 N CA 0.175 53.030 53.050 -0.325 0.000 0.819 16 N CB 0.906 39.400 38.487 0.012 0.000 1.052 16 N HN 0.559 nan 8.380 nan 0.000 0.479 17 P HA 0.085 nan 4.420 nan 0.000 0.258 17 P C -0.303 177.002 177.300 0.008 0.000 1.416 17 P CA 0.237 63.385 63.100 0.081 0.000 0.927 17 P CB 0.115 31.909 31.700 0.155 0.000 1.444 18 K N 1.135 121.384 120.400 -0.252 0.000 2.262 18 K HA 0.297 4.617 4.320 0.000 0.000 0.282 18 K C -1.272 175.118 176.600 -0.351 0.000 1.066 18 K CA -0.539 55.669 56.287 -0.131 0.000 0.901 18 K CB 0.176 32.636 32.500 -0.067 0.000 1.089 18 K HN -0.161 nan 8.250 nan 0.000 0.476 19 F N 6.299 126.374 119.950 0.208 0.000 2.564 19 F HA 0.306 4.833 4.527 0.000 0.000 0.368 19 F C -2.204 173.772 175.800 0.294 0.000 1.127 19 F CA -2.488 55.640 58.000 0.213 0.000 1.170 19 F CB 1.346 40.496 39.000 0.251 0.000 1.397 19 F HN 0.434 nan 8.300 nan 0.000 0.493 20 P HA 0.043 nan 4.420 nan 0.000 0.261 20 P C -0.563 177.035 177.300 0.497 0.000 1.183 20 P CA 0.812 64.131 63.100 0.365 0.000 0.761 20 P CB 0.336 32.234 31.700 0.330 0.000 0.785 21 H N 1.754 121.014 119.070 0.317 0.000 2.917 21 H HA 0.481 5.037 4.556 0.000 0.000 0.299 21 H C -1.924 173.572 175.328 0.280 0.000 1.418 21 H CA -0.914 55.308 56.048 0.289 0.000 1.138 21 H CB 0.255 29.983 29.762 -0.056 0.000 1.830 21 H HN 0.135 nan 8.280 nan 0.000 0.514 22 L N 1.011 122.375 121.223 0.235 0.000 2.354 22 L HA 0.637 4.977 4.340 0.000 0.000 0.269 22 L C -0.024 176.943 176.870 0.161 0.000 1.005 22 L CA -0.882 53.998 54.840 0.066 0.000 0.819 22 L CB 2.498 44.478 42.059 -0.132 0.000 1.311 22 L HN 0.536 nan 8.230 nan 0.000 0.423 23 R N 1.923 122.493 120.500 0.116 0.000 2.502 23 R HA 0.418 4.758 4.340 0.000 0.000 0.298 23 R C -1.573 174.779 176.300 0.086 0.000 1.018 23 R CA -0.591 55.621 56.100 0.186 0.000 0.899 23 R CB 1.403 31.870 30.300 0.278 0.000 1.181 23 R HN 0.358 nan 8.270 nan 0.000 0.444 24 F N 4.299 124.354 119.950 0.176 0.000 2.529 24 F HA 0.052 4.579 4.527 0.000 0.000 0.365 24 F C 1.984 177.860 175.800 0.127 0.000 1.102 24 F CA -0.072 58.039 58.000 0.185 0.000 1.271 24 F CB 0.741 39.827 39.000 0.144 0.000 1.120 24 F HN 0.402 nan 8.300 nan 0.000 0.579 25 M N 0.767 120.500 119.600 0.222 0.000 2.229 25 M HA -0.136 4.345 4.480 0.000 0.000 0.264 25 M C 0.711 177.092 176.300 0.135 0.000 1.063 25 M CA 1.306 56.687 55.300 0.135 0.000 1.114 25 M CB -0.754 31.890 32.600 0.074 0.000 1.387 25 M HN 0.594 nan 8.290 nan 0.000 0.420 26 Q N 1.599 121.503 119.800 0.172 0.000 2.271 26 Q HA 0.217 4.557 4.340 0.000 0.000 0.258 26 Q C -0.456 175.613 176.000 0.114 0.000 0.936 26 Q CA -0.380 55.495 55.803 0.119 0.000 0.909 26 Q CB 1.499 30.298 28.738 0.101 0.000 1.253 26 Q HN 0.368 nan 8.270 nan 0.000 0.440 27 T N 1.014 115.615 114.554 0.077 0.000 2.868 27 T HA 0.356 4.706 4.350 0.000 0.000 0.292 27 T C 0.493 175.217 174.700 0.041 0.000 1.028 27 T CA -0.681 61.455 62.100 0.060 0.000 1.059 27 T CB 0.477 69.372 68.868 0.045 0.000 0.991 27 T HN 0.515 nan 8.240 nan 0.000 0.531 28 L N 2.621 123.862 121.223 0.029 0.000 2.453 28 L HA 0.424 4.764 4.340 0.000 0.000 0.261 28 L C -1.560 175.322 176.870 0.019 0.000 1.179 28 L CA -2.224 52.627 54.840 0.017 0.000 0.813 28 L CB 0.231 42.299 42.059 0.015 0.000 1.110 28 L HN 0.575 nan 8.230 nan 0.000 0.466 29 P HA 0.216 nan 4.420 nan 0.000 0.282 29 P C -1.113 176.198 177.300 0.018 0.000 1.287 29 P CA -0.592 62.517 63.100 0.015 0.000 0.792 29 P CB 0.852 32.560 31.700 0.012 0.000 1.163 30 A N 0.138 122.968 122.820 0.016 0.000 2.462 30 A HA 0.486 4.807 4.320 0.000 0.000 0.243 30 A C 0.298 177.897 177.584 0.024 0.000 1.076 30 A CA -0.059 51.988 52.037 0.017 0.000 0.773 30 A CB -0.518 18.487 19.000 0.009 0.000 1.010 30 A HN 0.446 nan 8.150 nan 0.000 0.493 31 V N 0.273 120.213 119.914 0.042 0.000 3.049 31 V HA 0.659 4.779 4.120 0.000 0.000 0.309 31 V C 0.271 176.426 176.094 0.100 0.000 1.148 31 V CA -0.893 61.444 62.300 0.061 0.000 0.990 31 V CB 1.906 33.773 31.823 0.073 0.000 1.039 31 V HN 0.928 nan 8.190 nan 0.000 0.430 32 R N 0.595 121.120 120.500 0.042 0.000 2.335 32 R HA 0.408 4.749 4.340 0.000 0.000 0.210 32 R C -0.039 176.114 176.300 -0.245 0.000 0.892 32 R CA 0.082 56.164 56.100 -0.030 0.000 1.048 32 R CB 0.673 30.927 30.300 -0.077 0.000 1.067 32 R HN 0.851 nan 8.270 nan 0.000 0.524 33 Q N 0.328 120.058 119.800 -0.116 0.000 2.418 33 Q HA 0.529 4.869 4.340 0.000 0.000 0.282 33 Q C -1.893 174.160 176.000 0.088 0.000 1.044 33 Q CA -0.889 54.796 55.803 -0.197 0.000 0.813 33 Q CB 2.909 31.535 28.738 -0.187 0.000 1.428 33 Q HN -0.120 nan 8.270 nan 0.000 0.402 34 L N 0.254 121.594 121.223 0.194 0.000 2.549 34 L HA 0.552 4.892 4.340 0.000 0.000 0.259 34 L C -1.638 175.309 176.870 0.129 0.000 0.934 34 L CA 0.156 55.047 54.840 0.085 0.000 0.865 34 L CB 2.829 44.768 42.059 -0.200 0.000 1.352 34 L HN 0.659 nan 8.230 nan 0.000 0.410 35 T N 3.482 118.097 114.554 0.101 0.000 2.840 35 T HA 0.660 5.010 4.350 0.000 0.000 0.287 35 T C -1.128 173.643 174.700 0.118 0.000 0.991 35 T CA -0.381 61.820 62.100 0.169 0.000 0.964 35 T CB 1.477 70.455 68.868 0.184 0.000 0.954 35 T HN 0.270 nan 8.240 nan 0.000 0.438 36 V N 3.229 123.171 119.914 0.047 0.000 2.378 36 V HA 0.463 4.583 4.120 0.000 0.000 0.288 36 V C -0.133 175.976 176.094 0.025 0.000 1.016 36 V CA -0.732 61.491 62.300 -0.129 0.000 0.840 36 V CB 1.042 32.597 31.823 -0.447 0.000 0.994 36 V HN 1.004 nan 8.190 nan 0.000 0.431 37 c N 5.391 124.021 118.600 0.049 0.000 2.561 37 c HA 0.963 5.534 4.570 0.000 0.000 0.319 37 c C -0.305 173.717 174.090 -0.114 0.000 1.198 37 c CA -0.455 55.904 56.329 0.050 0.000 1.665 37 c CB 1.620 44.317 42.510 0.312 0.000 2.258 37 c HN 0.973 nan 8.230 nan 0.000 0.493 38 Q N 1.686 121.287 119.800 -0.332 0.000 2.776 38 Q HA 0.413 4.753 4.340 0.000 0.000 0.289 38 Q C -2.015 173.744 176.000 -0.403 0.000 0.912 38 Q CA -0.749 54.857 55.803 -0.328 0.000 0.789 38 Q CB 1.093 29.663 28.738 -0.281 0.000 1.498 38 Q HN 0.788 nan 8.270 nan 0.000 0.408 39 R N 1.143 121.527 120.500 -0.194 0.000 2.346 39 R HA 0.746 5.086 4.340 0.000 0.000 0.311 39 R C -0.082 176.398 176.300 0.300 0.000 0.983 39 R CA -0.314 55.807 56.100 0.034 0.000 0.880 39 R CB 1.004 31.274 30.300 -0.050 0.000 1.100 39 R HN 0.652 nan 8.270 nan 0.000 0.453 40 I N -1.553 119.256 120.570 0.398 0.000 2.730 40 I HA 0.516 4.686 4.170 0.000 0.000 0.298 40 I C -0.967 175.268 176.117 0.196 0.000 1.089 40 I CA -0.997 60.496 61.300 0.320 0.000 1.041 40 I CB 2.401 40.451 38.000 0.084 0.000 1.235 40 I HN 0.431 nan 8.210 nan 0.000 0.423 41 K N 6.447 126.730 120.400 -0.195 0.000 2.575 41 K HA 0.513 4.833 4.320 0.000 0.000 0.236 41 K C -2.785 173.603 176.600 -0.352 0.000 0.976 41 K CA -1.713 54.279 56.287 -0.493 0.000 0.985 41 K CB 1.631 33.393 32.500 -1.230 0.000 1.198 41 K HN 0.432 nan 8.250 nan 0.000 0.464 42 P HA 0.058 nan 4.420 nan 0.000 0.275 42 P C -0.316 176.804 177.300 -0.301 0.000 1.227 42 P CA -0.334 62.592 63.100 -0.291 0.000 0.781 42 P CB 0.519 32.223 31.700 0.006 0.000 0.906 43 F N 0.786 120.401 119.950 -0.558 0.000 2.731 43 F HA 0.132 4.659 4.527 0.000 0.000 0.298 43 F C 1.246 176.913 175.800 -0.222 0.000 1.106 43 F CA 0.259 58.050 58.000 -0.347 0.000 1.329 43 F CB -0.719 38.094 39.000 -0.313 0.000 1.100 43 F HN 0.452 nan 8.300 nan 0.000 0.592 44 H N -4.139 114.916 119.070 -0.026 0.000 3.012 44 H HA 0.546 5.102 4.556 0.000 0.000 0.367 44 H C 0.605 175.939 175.328 0.009 0.000 1.211 44 H CA -1.238 54.803 56.048 -0.012 0.000 1.139 44 H CB 0.746 30.490 29.762 -0.030 0.000 1.838 44 H HN -0.234 nan 8.280 nan 0.000 0.550 45 R N 0.353 120.993 120.500 0.234 0.000 2.119 45 R HA -0.014 4.326 4.340 0.000 0.000 0.222 45 R C 0.211 176.672 176.300 0.268 0.000 1.088 45 R CA 0.625 56.841 56.100 0.193 0.000 0.984 45 R CB -0.116 30.258 30.300 0.123 0.000 0.884 45 R HN 0.783 nan 8.270 nan 0.000 0.447 46 N N 1.382 120.224 118.700 0.236 0.000 2.416 46 N HA -0.050 4.690 4.740 0.000 0.000 0.246 46 N C -0.469 175.171 175.510 0.217 0.000 1.260 46 N CA 0.254 53.375 53.050 0.118 0.000 0.897 46 N CB 0.261 38.711 38.487 -0.061 0.000 1.110 46 N HN -0.225 nan 8.380 nan 0.000 0.439 47 T N 0.164 114.774 114.554 0.093 0.000 2.933 47 T HA 0.339 4.689 4.350 0.000 0.000 0.306 47 T C 0.626 175.439 174.700 0.189 0.000 1.045 47 T CA 0.274 62.445 62.100 0.119 0.000 1.143 47 T CB 0.114 68.958 68.868 -0.040 0.000 1.003 47 T HN 0.703 nan 8.240 nan 0.000 0.540 48 G N 1.641 110.574 108.800 0.221 0.000 2.719 48 G HA2 0.550 4.510 3.960 0.000 0.000 0.298 48 G HA3 0.550 4.510 3.960 0.000 0.000 0.298 48 G C -1.867 173.075 174.900 0.070 0.000 1.411 48 G CA -0.756 44.552 45.100 0.347 0.000 0.991 48 G HN 0.565 nan 8.290 nan 0.000 0.509 49 Y N 1.608 122.015 120.300 0.179 0.000 2.326 49 Y HA 0.415 4.965 4.550 0.000 0.000 0.337 49 Y C 1.338 177.197 175.900 -0.069 0.000 1.023 49 Y CA -0.592 57.528 58.100 0.033 0.000 1.143 49 Y CB 1.644 40.110 38.460 0.010 0.000 1.183 49 Y HN 0.397 nan 8.280 nan 0.000 0.485 50 I N 1.418 121.912 120.570 -0.127 0.000 2.522 50 I HA -0.046 4.124 4.170 0.000 0.000 0.240 50 I C 0.099 176.156 176.117 -0.099 0.000 1.078 50 I CA 0.539 61.650 61.300 -0.315 0.000 1.422 50 I CB 0.230 37.897 38.000 -0.555 0.000 1.188 50 I HN 0.363 nan 8.210 nan 0.000 0.442 51 F N 1.652 121.506 119.950 -0.160 0.000 2.388 51 F HA 0.450 4.977 4.527 0.000 0.000 0.358 51 F C 0.093 175.906 175.800 0.022 0.000 1.122 51 F CA -0.540 57.428 58.000 -0.055 0.000 1.056 51 F CB 1.191 40.167 39.000 -0.040 0.000 1.155 51 F HN -0.243 nan 8.300 nan 0.000 0.461 52 S N 6.599 122.121 115.700 -0.296 0.000 2.552 52 S HA 0.538 5.009 4.470 0.000 0.000 0.314 52 S C -1.248 173.183 174.600 -0.282 0.000 1.099 52 S CA -0.531 57.569 58.200 -0.167 0.000 1.070 52 S CB 0.759 63.907 63.200 -0.087 0.000 0.998 52 S HN 0.831 nan 8.310 nan 0.000 0.474 53 C N 5.271 124.507 119.300 -0.107 0.000 2.345 53 C HA 0.925 5.385 4.460 0.000 0.000 0.323 53 C C 0.004 174.994 174.990 0.000 0.000 1.276 53 C CA -0.058 58.920 59.018 -0.067 0.000 1.543 53 C CB -0.308 27.471 27.740 0.064 0.000 2.211 53 C HN 1.064 nan 8.230 nan 0.000 0.493 54 A N 4.339 127.154 122.820 -0.009 0.000 2.449 54 A HA 0.916 5.236 4.320 0.000 0.000 0.302 54 A C -0.122 177.466 177.584 0.008 0.000 1.048 54 A CA -0.209 51.827 52.037 -0.002 0.000 0.708 54 A CB 1.607 20.595 19.000 -0.020 0.000 1.274 54 A HN 1.114 nan 8.150 nan 0.000 0.410 55 T N -1.490 113.071 114.554 0.013 0.000 2.940 55 T HA 0.542 4.892 4.350 0.000 0.000 0.288 55 T C 1.356 176.058 174.700 0.003 0.000 1.045 55 T CA 0.145 62.254 62.100 0.015 0.000 1.018 55 T CB 1.111 69.997 68.868 0.030 0.000 1.151 55 T HN 1.312 nan 8.240 nan 0.000 0.529 56 S N 1.498 117.200 115.700 0.003 0.000 2.374 56 S HA -0.230 4.240 4.470 0.000 0.000 0.227 56 S C 1.577 176.173 174.600 -0.006 0.000 1.037 56 S CA 1.538 59.735 58.200 -0.005 0.000 1.024 56 S CB -0.925 62.274 63.200 -0.002 0.000 0.861 56 S HN 0.914 nan 8.310 nan 0.000 0.456 57 N N 0.566 119.268 118.700 0.003 0.000 2.280 57 N HA 0.101 4.841 4.740 0.000 0.000 0.192 57 N C 0.168 175.679 175.510 0.003 0.000 1.109 57 N CA 0.162 53.214 53.050 0.004 0.000 0.855 57 N CB 0.025 38.520 38.487 0.013 0.000 0.974 57 N HN 0.487 nan 8.380 nan 0.000 0.482 58 Q N 1.414 121.216 119.800 0.003 0.000 2.709 58 Q HA 0.131 4.472 4.340 0.000 0.000 0.232 58 Q C -0.541 175.452 176.000 -0.012 0.000 0.856 58 Q CA -0.439 55.363 55.803 -0.002 0.000 0.788 58 Q CB 0.788 29.539 28.738 0.022 0.000 1.386 58 Q HN 0.187 nan 8.270 nan 0.000 0.453 59 D N 1.500 121.880 120.400 -0.033 0.000 2.348 59 D HA -0.077 4.564 4.640 0.000 0.000 0.216 59 D C -0.384 175.886 176.300 -0.050 0.000 0.970 59 D CA 0.377 54.350 54.000 -0.044 0.000 0.889 59 D CB 0.367 41.129 40.800 -0.064 0.000 0.912 59 D HN 0.302 nan 8.370 nan 0.000 0.524 60 N N 0.697 119.365 118.700 -0.053 0.000 2.699 60 N HA 0.067 4.807 4.740 0.000 0.000 0.317 60 N C 1.057 176.536 175.510 -0.052 0.000 1.661 60 N CA -0.272 52.737 53.050 -0.068 0.000 0.979 60 N CB 0.984 39.414 38.487 -0.095 0.000 1.329 60 N HN 0.060 nan 8.380 nan 0.000 0.497 61 Q N -0.344 119.459 119.800 0.005 0.000 2.050 61 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 61 Q C -0.279 175.772 176.000 0.085 0.000 0.980 61 Q CA 1.112 56.952 55.803 0.062 0.000 0.840 61 Q CB 0.205 29.012 28.738 0.115 0.000 0.898 61 Q HN 0.428 nan 8.270 nan 0.000 0.424 62 F N -0.267 119.635 119.950 -0.079 0.000 2.651 62 F HA 0.394 4.922 4.527 0.000 0.000 0.329 62 F C -1.655 174.146 175.800 0.002 0.000 1.186 62 F CA -0.795 57.150 58.000 -0.092 0.000 1.046 62 F CB 1.146 40.123 39.000 -0.038 0.000 1.296 62 F HN -0.184 nan 8.300 nan 0.000 0.497 63 I N 4.676 125.086 120.570 -0.268 0.000 2.571 63 I HA 0.431 4.601 4.170 0.000 0.000 0.289 63 I C -0.584 175.400 176.117 -0.221 0.000 1.115 63 I CA -0.855 60.405 61.300 -0.068 0.000 1.045 63 I CB 2.349 40.356 38.000 0.012 0.000 1.238 63 I HN 0.591 nan 8.210 nan 0.000 0.424 64 T N 1.624 116.094 114.554 -0.141 0.000 2.929 64 T HA 0.852 5.202 4.350 0.000 0.000 0.284 64 T C -0.079 174.479 174.700 -0.237 0.000 1.014 64 T CA -0.567 61.285 62.100 -0.414 0.000 1.051 64 T CB 1.892 70.321 68.868 -0.732 0.000 1.028 64 T HN 0.804 nan 8.240 nan 0.000 0.485 65 S N 1.400 116.947 115.700 -0.256 0.000 2.643 65 S HA 0.804 5.274 4.470 0.000 0.000 0.270 65 S C -0.943 173.657 174.600 -0.000 0.000 1.166 65 S CA -1.109 56.941 58.200 -0.251 0.000 0.815 65 S CB 1.497 64.321 63.200 -0.625 0.000 1.139 65 S HN 1.440 nan 8.310 nan 0.000 0.472 66 M N -0.067 119.588 119.600 0.091 0.000 2.682 66 M HA 0.884 5.364 4.480 0.000 0.000 0.272 66 M C -1.998 174.485 176.300 0.304 0.000 1.232 66 M CA -0.963 54.460 55.300 0.205 0.000 0.849 66 M CB 1.846 34.511 32.600 0.109 0.000 1.695 66 M HN 1.320 nan 8.290 nan 0.000 0.481 67 Y N -1.478 118.866 120.300 0.074 0.000 2.662 67 Y HA 0.744 5.295 4.550 0.000 0.000 0.334 67 Y C -2.547 173.346 175.900 -0.013 0.000 1.185 67 Y CA -1.344 56.773 58.100 0.030 0.000 1.074 67 Y CB 0.811 39.245 38.460 -0.042 0.000 1.330 67 Y HN 0.613 nan 8.280 nan 0.000 0.458 68 V N 3.843 123.783 119.914 0.044 0.000 2.398 68 V HA 0.402 4.522 4.120 0.000 0.000 0.286 68 V C 0.012 176.099 176.094 -0.011 0.000 1.026 68 V CA -1.054 61.193 62.300 -0.089 0.000 0.868 68 V CB 1.246 33.060 31.823 -0.014 0.000 0.982 68 V HN 0.769 nan 8.190 nan 0.000 0.443 69 K N 2.181 122.496 120.400 -0.141 0.000 2.149 69 K HA 0.217 4.537 4.320 0.000 0.000 0.245 69 K C 1.325 177.938 176.600 0.020 0.000 1.024 69 K CA -0.162 56.121 56.287 -0.007 0.000 0.899 69 K CB 0.407 32.861 32.500 -0.077 0.000 1.038 69 K HN 0.672 nan 8.250 nan 0.000 0.496 70 S N 1.466 117.189 115.700 0.037 0.000 2.387 70 S HA -0.182 4.288 4.470 0.000 0.000 0.230 70 S C 1.106 175.710 174.600 0.007 0.000 1.035 70 S CA 2.023 60.237 58.200 0.023 0.000 1.014 70 S CB -0.401 62.810 63.200 0.019 0.000 0.836 70 S HN 0.733 nan 8.310 nan 0.000 0.466 71 D N -0.014 120.383 120.400 -0.005 0.000 2.336 71 D HA 0.270 4.910 4.640 0.000 0.000 0.229 71 D C 1.191 177.480 176.300 -0.018 0.000 1.061 71 D CA 0.675 54.669 54.000 -0.011 0.000 0.875 71 D CB -0.629 40.162 40.800 -0.015 0.000 0.904 71 D HN 0.394 nan 8.370 nan 0.000 0.525 72 G N -0.803 107.982 108.800 -0.025 0.000 2.175 72 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 72 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 72 G C 0.412 175.268 174.900 -0.072 0.000 0.982 72 G CA 0.234 45.313 45.100 -0.035 0.000 0.641 72 G HN 0.443 nan 8.290 nan 0.000 0.527 73 T N 1.337 115.838 114.554 -0.088 0.000 2.901 73 T HA 0.450 4.800 4.350 0.000 0.000 0.301 73 T C 0.395 174.980 174.700 -0.192 0.000 1.012 73 T CA 0.061 62.087 62.100 -0.123 0.000 1.135 73 T CB 1.658 70.459 68.868 -0.111 0.000 0.936 73 T HN 0.636 nan 8.240 nan 0.000 0.539 74 L N 4.027 125.130 121.223 -0.201 0.000 2.331 74 L HA 0.460 4.800 4.340 0.000 0.000 0.278 74 L C -0.094 176.623 176.870 -0.255 0.000 1.106 74 L CA -0.070 54.627 54.840 -0.238 0.000 0.824 74 L CB 0.506 42.428 42.059 -0.229 0.000 1.142 74 L HN 0.460 nan 8.230 nan 0.000 0.443 75 N N 4.286 122.783 118.700 -0.340 0.000 2.399 75 N HA 0.507 5.247 4.740 0.000 0.000 0.280 75 N C -1.637 173.856 175.510 -0.029 0.000 1.008 75 N CA -0.280 52.591 53.050 -0.299 0.000 0.894 75 N CB 1.201 39.191 38.487 -0.828 0.000 1.273 75 N HN 0.586 nan 8.380 nan 0.000 0.486 76 L N 1.699 122.960 121.223 0.063 0.000 2.296 76 L HA 0.725 5.066 4.340 0.000 0.000 0.286 76 L C 0.878 177.788 176.870 0.066 0.000 1.023 76 L CA -0.894 53.989 54.840 0.072 0.000 0.812 76 L CB 1.766 43.729 42.059 -0.160 0.000 1.223 76 L HN 0.494 nan 8.230 nan 0.000 0.421 77 G N 2.757 111.519 108.800 -0.062 0.000 2.473 77 G HA2 0.713 4.674 3.960 0.000 0.000 0.321 77 G HA3 0.713 4.674 3.960 0.000 0.000 0.321 77 G C -1.821 172.888 174.900 -0.317 0.000 1.200 77 G CA -0.416 44.271 45.100 -0.688 0.000 0.963 77 G HN 0.355 nan 8.290 nan 0.000 0.483 78 L N -0.309 120.685 121.223 -0.382 0.000 2.445 78 L HA 0.697 5.037 4.340 0.000 0.000 0.262 78 L C -0.737 175.917 176.870 -0.360 0.000 0.974 78 L CA -0.662 53.965 54.840 -0.355 0.000 0.822 78 L CB 2.440 44.354 42.059 -0.242 0.000 1.339 78 L HN 0.629 nan 8.230 nan 0.000 0.409 79 Q N 3.323 122.878 119.800 -0.409 0.000 2.323 79 Q HA 0.773 5.113 4.340 0.000 0.000 0.271 79 Q C -2.160 173.583 176.000 -0.428 0.000 1.048 79 Q CA -0.696 54.921 55.803 -0.309 0.000 0.792 79 Q CB 2.337 30.975 28.738 -0.167 0.000 1.280 79 Q HN 0.608 nan 8.270 nan 0.000 0.441 80 V N 4.415 124.104 119.914 -0.376 0.000 2.588 80 V HA 0.309 4.429 4.120 0.000 0.000 0.304 80 V C -0.153 175.737 176.094 -0.339 0.000 1.042 80 V CA -0.683 61.364 62.300 -0.420 0.000 0.877 80 V CB 1.555 33.035 31.823 -0.572 0.000 0.996 80 V HN 1.051 nan 8.190 nan 0.000 0.425 81 N N 4.165 122.662 118.700 -0.339 0.000 2.705 81 N HA -0.250 4.491 4.740 0.000 0.000 0.255 81 N C 0.673 176.046 175.510 -0.229 0.000 1.008 81 N CA 1.489 54.308 53.050 -0.385 0.000 0.742 81 N CB -0.761 37.191 38.487 -0.892 0.000 0.906 81 N HN 1.871 nan 8.380 nan 0.000 0.541 82 A N -1.665 121.058 122.820 -0.161 0.000 2.826 82 A HA -0.253 4.067 4.320 0.000 0.000 0.274 82 A C 1.091 178.613 177.584 -0.103 0.000 1.443 82 A CA 1.684 53.652 52.037 -0.115 0.000 0.833 82 A CB -2.428 16.519 19.000 -0.088 0.000 1.023 82 A HN 1.868 nan 8.150 nan 0.000 0.600 83 S N -0.433 115.192 115.700 -0.125 0.000 2.626 83 S HA 0.649 5.120 4.470 0.000 0.000 0.257 83 S C 0.574 175.133 174.600 -0.067 0.000 1.288 83 S CA 0.186 58.332 58.200 -0.091 0.000 0.980 83 S CB 0.668 63.808 63.200 -0.101 0.000 0.975 83 S HN 1.143 nan 8.310 nan 0.000 0.577 84 S N 1.286 116.962 115.700 -0.040 0.000 2.614 84 S HA 0.258 4.728 4.470 0.000 0.000 0.265 84 S C 0.146 174.730 174.600 -0.027 0.000 1.303 84 S CA -0.736 57.456 58.200 -0.012 0.000 1.000 84 S CB -0.157 63.049 63.200 0.010 0.000 0.935 84 S HN 0.668 nan 8.310 nan 0.000 0.551 85 N N 2.518 121.222 118.700 0.008 0.000 2.475 85 N HA 0.107 4.847 4.740 0.000 0.000 0.267 85 N C -0.585 174.868 175.510 -0.095 0.000 1.169 85 N CA 0.128 53.135 53.050 -0.071 0.000 0.947 85 N CB 0.411 38.917 38.487 0.032 0.000 1.061 85 N HN 0.344 nan 8.380 nan 0.000 0.466 86 K N 2.911 123.178 120.400 -0.221 0.000 2.240 86 K HA 0.305 4.625 4.320 0.000 0.000 0.271 86 K C -0.669 175.771 176.600 -0.265 0.000 1.018 86 K CA -0.408 55.801 56.287 -0.131 0.000 0.874 86 K CB 0.791 33.239 32.500 -0.086 0.000 1.098 86 K HN 0.422 nan 8.250 nan 0.000 0.458 87 Y N 1.840 122.157 120.300 0.028 0.000 2.409 87 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 87 Y C 0.342 176.235 175.900 -0.013 0.000 1.033 87 Y CA -0.748 57.365 58.100 0.022 0.000 1.094 87 Y CB 1.629 40.133 38.460 0.073 0.000 1.210 87 Y HN 0.340 nan 8.280 nan 0.000 0.456 88 I N 2.770 123.404 120.570 0.107 0.000 2.499 88 I HA 0.289 4.459 4.170 0.000 0.000 0.288 88 I C -0.613 175.494 176.117 -0.017 0.000 1.048 88 I CA -0.803 60.505 61.300 0.013 0.000 1.062 88 I CB 1.930 39.897 38.000 -0.056 0.000 1.238 88 I HN 0.607 nan 8.210 nan 0.000 0.426 89 S N 4.402 120.079 115.700 -0.038 0.000 2.584 89 S HA 0.479 4.949 4.470 0.000 0.000 0.273 89 S C -0.434 174.111 174.600 -0.091 0.000 1.311 89 S CA -0.600 57.551 58.200 -0.081 0.000 1.034 89 S CB 1.257 64.410 63.200 -0.079 0.000 0.939 89 S HN 0.609 nan 8.310 nan 0.000 0.513 90 c N 4.172 122.707 118.600 -0.108 0.000 2.382 90 c HA 0.564 5.134 4.570 0.000 0.000 0.327 90 c C -1.869 172.173 174.090 -0.081 0.000 1.250 90 c CA -1.429 54.842 56.329 -0.097 0.000 1.707 90 c CB 1.246 43.693 42.510 -0.104 0.000 2.272 90 c HN 0.748 nan 8.230 nan 0.000 0.506 91 P HA 0.233 nan 4.420 nan 0.000 0.231 91 P C -0.563 176.721 177.300 -0.027 0.000 1.756 91 P CA 0.760 63.836 63.100 -0.039 0.000 0.990 91 P CB -0.064 31.620 31.700 -0.027 0.000 1.973 92 I N -0.648 119.895 120.570 -0.045 0.000 2.644 92 I HA 0.281 4.451 4.170 0.000 0.000 0.291 92 I C -0.811 175.267 176.117 -0.064 0.000 1.180 92 I CA -1.112 60.170 61.300 -0.030 0.000 1.040 92 I CB 3.001 40.990 38.000 -0.018 0.000 1.255 92 I HN -0.126 nan 8.210 nan 0.000 0.422 93 E N 7.412 127.599 120.200 -0.022 0.000 2.259 93 E HA 0.291 4.641 4.350 0.000 0.000 0.281 93 E C -0.985 175.591 176.600 -0.040 0.000 1.037 93 E CA -0.637 55.746 56.400 -0.029 0.000 0.854 93 E CB 0.900 30.606 29.700 0.010 0.000 1.051 93 E HN 0.384 nan 8.360 nan 0.000 0.409 94 I N 4.475 124.978 120.570 -0.111 0.000 2.365 94 I HA 0.150 4.320 4.170 0.000 0.000 0.291 94 I C -0.050 176.090 176.117 0.037 0.000 1.004 94 I CA -0.312 60.891 61.300 -0.162 0.000 1.311 94 I CB 1.202 39.042 38.000 -0.267 0.000 1.401 94 I HN 0.558 nan 8.210 nan 0.000 0.491 95 E N 6.999 127.323 120.200 0.207 0.000 2.114 95 E HA 0.364 4.714 4.350 0.000 0.000 0.266 95 E C -0.360 176.352 176.600 0.186 0.000 0.896 95 E CA -0.786 55.717 56.400 0.171 0.000 0.750 95 E CB 1.788 31.590 29.700 0.170 0.000 1.121 95 E HN 0.420 nan 8.360 nan 0.000 0.413 96 L N 1.315 122.606 121.223 0.114 0.000 2.559 96 L HA 0.072 4.412 4.340 0.000 0.000 0.282 96 L C 1.496 178.430 176.870 0.107 0.000 1.232 96 L CA 1.014 55.918 54.840 0.107 0.000 0.885 96 L CB -0.016 42.091 42.059 0.079 0.000 1.131 96 L HN 0.924 nan 8.230 nan 0.000 0.498 97 G N 1.256 110.123 108.800 0.112 0.000 2.194 97 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 97 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 97 G C 0.181 175.056 174.900 -0.041 0.000 0.987 97 G CA -0.472 44.674 45.100 0.076 0.000 0.635 97 G HN 0.506 nan 8.290 nan 0.000 0.520 98 Q N -0.838 118.951 119.800 -0.017 0.000 2.226 98 Q HA 0.570 4.910 4.340 0.000 0.000 0.256 98 Q C -0.371 175.453 176.000 -0.293 0.000 0.962 98 Q CA -0.691 55.035 55.803 -0.128 0.000 0.887 98 Q CB 1.109 29.791 28.738 -0.094 0.000 1.282 98 Q HN 0.384 nan 8.270 nan 0.000 0.449 99 W N 1.264 122.381 121.300 -0.305 0.000 2.261 99 W HA 0.349 5.010 4.660 0.000 0.000 0.323 99 W C -0.501 175.640 176.519 -0.630 0.000 1.243 99 W CA 0.018 57.203 57.345 -0.268 0.000 1.210 99 W CB 0.633 30.023 29.460 -0.116 0.000 1.149 99 W HN 0.424 nan 8.180 nan 0.000 0.562 100 Y N 0.823 121.344 120.300 0.368 0.000 2.544 100 Y HA 0.193 4.743 4.550 0.000 0.000 0.342 100 Y C -0.238 175.795 175.900 0.222 0.000 1.062 100 Y CA -1.375 56.865 58.100 0.233 0.000 1.023 100 Y CB 1.559 40.105 38.460 0.143 0.000 1.308 100 Y HN 0.299 nan 8.280 nan 0.000 0.457 101 H N 2.387 121.608 119.070 0.251 0.000 2.488 101 H HA 0.704 5.260 4.556 0.000 0.000 0.322 101 H C -1.549 173.865 175.328 0.144 0.000 1.078 101 H CA -0.285 55.854 56.048 0.152 0.000 1.260 101 H CB 1.228 31.040 29.762 0.083 0.000 1.425 101 H HN 0.519 nan 8.280 nan 0.000 0.471 102 V N 4.988 124.761 119.914 -0.234 0.000 2.735 102 V HA 0.301 4.421 4.120 0.000 0.000 0.310 102 V C -0.415 175.620 176.094 -0.098 0.000 1.061 102 V CA -0.661 61.597 62.300 -0.070 0.000 0.913 102 V CB 1.944 33.744 31.823 -0.038 0.000 1.005 102 V HN 0.886 nan 8.190 nan 0.000 0.428 103 c N 3.615 122.251 118.600 0.060 0.000 2.686 103 c HA 0.711 5.281 4.570 0.000 0.000 0.318 103 c C -1.027 173.144 174.090 0.135 0.000 1.160 103 c CA -0.464 55.951 56.329 0.144 0.000 1.396 103 c CB 1.102 43.730 42.510 0.197 0.000 1.924 103 c HN 1.022 nan 8.230 nan 0.000 0.471 104 H N 2.333 121.480 119.070 0.128 0.000 2.481 104 H HA 0.609 5.165 4.556 0.000 0.000 0.333 104 H C -0.475 174.994 175.328 0.235 0.000 1.066 104 H CA -0.208 55.938 56.048 0.163 0.000 1.209 104 H CB 1.620 31.453 29.762 0.119 0.000 1.445 104 H HN 0.440 nan 8.280 nan 0.000 0.488 105 V N 4.081 124.209 119.914 0.357 0.000 2.384 105 V HA 0.206 4.326 4.120 0.000 0.000 0.287 105 V C -0.960 175.362 176.094 0.380 0.000 1.020 105 V CA -0.799 61.691 62.300 0.316 0.000 0.850 105 V CB 1.004 32.986 31.823 0.266 0.000 0.987 105 V HN 0.766 nan 8.190 nan 0.000 0.436 106 W N 4.621 126.049 121.300 0.213 0.000 2.883 106 W HA 0.704 5.364 4.660 0.000 0.000 0.335 106 W C -0.519 176.090 176.519 0.151 0.000 1.083 106 W CA -0.585 56.891 57.345 0.219 0.000 1.233 106 W CB 2.084 31.791 29.460 0.412 0.000 1.412 106 W HN 0.465 nan 8.180 nan 0.000 0.490 107 S N 3.552 118.705 115.700 -0.912 0.000 2.756 107 S HA 0.431 4.902 4.470 0.000 0.000 0.303 107 S C 0.612 174.479 174.600 -1.222 0.000 1.135 107 S CA 0.003 57.624 58.200 -0.965 0.000 1.066 107 S CB 0.841 63.802 63.200 -0.399 0.000 1.008 107 S HN 0.907 nan 8.310 nan 0.000 0.482 108 G N 2.915 110.823 108.800 -1.486 0.000 2.650 108 G HA2 -0.002 3.959 3.960 0.000 0.000 0.214 108 G HA3 -0.002 3.959 3.960 0.000 0.000 0.214 108 G C 1.138 175.902 174.900 -0.227 0.000 1.136 108 G CA 0.657 45.411 45.100 -0.578 0.000 0.789 108 G HN 0.627 nan 8.290 nan 0.000 0.536 109 V N 2.204 121.950 119.914 -0.280 0.000 2.307 109 V HA -0.110 4.010 4.120 0.000 0.000 0.245 109 V C 2.283 178.322 176.094 -0.092 0.000 1.045 109 V CA 2.268 64.483 62.300 -0.142 0.000 1.024 109 V CB -0.203 31.537 31.823 -0.138 0.000 0.651 109 V HN 0.622 nan 8.190 nan 0.000 0.449 110 D N -1.216 119.116 120.400 -0.113 0.000 2.469 110 D HA 0.206 4.846 4.640 0.000 0.000 0.213 110 D C 1.466 177.750 176.300 -0.027 0.000 1.135 110 D CA 0.662 54.628 54.000 -0.056 0.000 0.834 110 D CB 0.309 41.077 40.800 -0.053 0.000 1.009 110 D HN 0.449 nan 8.370 nan 0.000 0.507 111 G N 1.152 109.927 108.800 -0.042 0.000 2.176 111 G HA2 -0.340 3.621 3.960 0.000 0.000 0.252 111 G HA3 -0.340 3.621 3.960 0.000 0.000 0.252 111 G C 0.086 175.032 174.900 0.078 0.000 1.024 111 G CA 0.168 45.310 45.100 0.069 0.000 0.755 111 G HN 0.595 nan 8.290 nan 0.000 0.507 112 R N -0.302 120.198 120.500 -0.000 0.000 2.368 112 R HA 0.717 5.058 4.340 0.000 0.000 0.302 112 R C 0.186 176.547 176.300 0.102 0.000 1.002 112 R CA -0.775 55.348 56.100 0.039 0.000 0.929 112 R CB 0.579 30.881 30.300 0.002 0.000 1.073 112 R HN 0.342 nan 8.270 nan 0.000 0.464 113 M N 3.594 123.278 119.600 0.139 0.000 2.383 113 M HA 0.594 5.074 4.480 0.000 0.000 0.325 113 M C -1.814 174.539 176.300 0.088 0.000 1.092 113 M CA -0.446 54.965 55.300 0.184 0.000 0.961 113 M CB 2.125 34.832 32.600 0.178 0.000 1.672 113 M HN 0.749 nan 8.290 nan 0.000 0.438 114 A N 3.978 126.855 122.820 0.095 0.000 2.488 114 A HA 0.747 5.067 4.320 0.000 0.000 0.298 114 A C -1.402 176.147 177.584 -0.058 0.000 1.044 114 A CA -0.619 51.407 52.037 -0.019 0.000 0.693 114 A CB 1.591 20.617 19.000 0.044 0.000 1.272 114 A HN 1.002 nan 8.150 nan 0.000 0.402 115 V N -0.795 118.940 119.914 -0.299 0.000 2.914 115 V HA 0.938 5.059 4.120 0.000 0.000 0.314 115 V C -1.312 174.465 176.094 -0.529 0.000 1.084 115 V CA -0.975 61.145 62.300 -0.300 0.000 0.963 115 V CB 1.387 33.001 31.823 -0.347 0.000 1.025 115 V HN 0.799 nan 8.190 nan 0.000 0.432 116 Y N 1.189 121.428 120.300 -0.102 0.000 2.477 116 Y HA 0.864 5.415 4.550 0.000 0.000 0.347 116 Y C 0.223 176.117 175.900 -0.010 0.000 0.981 116 Y CA -0.413 57.667 58.100 -0.033 0.000 1.033 116 Y CB 2.472 40.937 38.460 0.008 0.000 1.245 116 Y HN 1.086 nan 8.280 nan 0.000 0.455 117 A N 2.363 125.266 122.820 0.138 0.000 2.330 117 A HA 0.615 4.936 4.320 0.000 0.000 0.313 117 A C -0.276 177.417 177.584 0.182 0.000 1.124 117 A CA -0.862 51.252 52.037 0.129 0.000 0.774 117 A CB 0.269 19.294 19.000 0.041 0.000 1.198 117 A HN 0.894 nan 8.150 nan 0.000 0.465 118 N N 1.114 119.959 118.700 0.243 0.000 2.721 118 N HA -0.211 4.529 4.740 0.000 0.000 0.249 118 N C 1.006 176.589 175.510 0.122 0.000 1.072 118 N CA 2.652 55.824 53.050 0.204 0.000 0.710 118 N CB -1.191 37.406 38.487 0.184 0.000 0.993 118 N HN 2.154 nan 8.380 nan 0.000 0.547 119 G N -2.680 106.200 108.800 0.134 0.000 2.184 119 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 119 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 119 G C 0.011 174.986 174.900 0.125 0.000 0.975 119 G CA 0.588 45.717 45.100 0.048 0.000 0.642 119 G HN 0.583 nan 8.290 nan 0.000 0.536 120 S N 2.205 118.018 115.700 0.189 0.000 2.501 120 S HA 0.677 5.147 4.470 0.000 0.000 0.301 120 S C -2.307 172.415 174.600 0.202 0.000 1.096 120 S CA -0.990 57.321 58.200 0.184 0.000 1.063 120 S CB 2.824 66.079 63.200 0.093 0.000 1.042 120 S HN 0.279 nan 8.310 nan 0.000 0.494 121 P HA 0.177 nan 4.420 nan 0.000 0.271 121 P C -0.189 176.973 177.300 -0.231 0.000 1.220 121 P CA -0.198 62.734 63.100 -0.279 0.000 0.768 121 P CB 0.494 32.123 31.700 -0.119 0.000 0.848 122 c N 2.605 121.005 118.600 -0.334 0.000 2.674 122 c HA 0.520 5.090 4.570 0.000 0.000 0.276 122 c C 1.325 175.310 174.090 -0.175 0.000 1.300 122 c CA 0.914 57.125 56.329 -0.197 0.000 1.732 122 c CB -0.634 41.764 42.510 -0.185 0.000 2.076 122 c HN 0.853 nan 8.230 nan 0.000 0.548 123 G N 0.188 108.850 108.800 -0.231 0.000 2.368 123 G HA2 0.416 4.376 3.960 0.000 0.000 0.302 123 G HA3 0.416 4.376 3.960 0.000 0.000 0.302 123 G C -0.831 173.976 174.900 -0.155 0.000 1.329 123 G CA 0.094 45.102 45.100 -0.152 0.000 0.935 123 G HN 0.387 nan 8.290 nan 0.000 0.590 124 T N -2.419 112.084 114.554 -0.086 0.000 2.865 124 T HA 0.844 5.194 4.350 0.000 0.000 0.294 124 T C -0.376 174.312 174.700 -0.020 0.000 1.119 124 T CA -0.731 61.338 62.100 -0.052 0.000 1.007 124 T CB 2.260 71.110 68.868 -0.030 0.000 1.225 124 T HN 0.910 nan 8.240 nan 0.000 0.515 125 M N 1.319 120.923 119.600 0.006 0.000 2.378 125 M HA 0.425 4.905 4.480 0.000 0.000 0.289 125 M C -1.270 175.055 176.300 0.041 0.000 1.136 125 M CA -0.710 54.602 55.300 0.021 0.000 0.917 125 M CB 2.537 35.150 32.600 0.022 0.000 1.669 125 M HN 0.722 nan 8.290 nan 0.000 0.461 126 E N 1.780 122.003 120.200 0.037 0.000 2.280 126 E HA 0.352 4.702 4.350 0.000 0.000 0.261 126 E C -0.286 176.350 176.600 0.060 0.000 1.088 126 E CA -0.223 56.204 56.400 0.045 0.000 0.915 126 E CB 0.556 30.274 29.700 0.031 0.000 1.141 126 E HN 0.688 nan 8.360 nan 0.000 0.433 127 N N -0.562 118.180 118.700 0.069 0.000 2.725 127 N HA -0.149 4.591 4.740 0.000 0.000 0.251 127 N C -1.099 174.472 175.510 0.102 0.000 1.031 127 N CA 0.433 53.530 53.050 0.079 0.000 0.720 127 N CB -1.179 37.340 38.487 0.054 0.000 0.930 127 N HN 0.085 nan 8.380 nan 0.000 0.543 128 V N -0.200 119.812 119.914 0.163 0.000 2.293 128 V HA 0.546 4.666 4.120 0.000 0.000 0.275 128 V C 1.386 177.710 176.094 0.384 0.000 1.021 128 V CA 0.124 62.544 62.300 0.200 0.000 0.815 128 V CB 1.124 33.079 31.823 0.220 0.000 1.025 128 V HN 0.573 nan 8.190 nan 0.000 0.448 129 G N 3.820 112.773 108.800 0.254 0.000 2.283 129 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 129 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 129 G C 0.308 175.497 174.900 0.482 0.000 1.029 129 G CA 0.725 46.043 45.100 0.364 0.000 0.840 129 G HN 0.750 nan 8.290 nan 0.000 0.505 130 K N 0.046 120.617 120.400 0.285 0.000 2.447 130 K HA 0.399 4.720 4.320 0.000 0.000 0.281 130 K C 1.675 178.388 176.600 0.189 0.000 1.031 130 K CA 0.948 57.353 56.287 0.197 0.000 1.019 130 K CB -0.300 32.272 32.500 0.119 0.000 0.918 130 K HN 1.403 nan 8.250 nan 0.000 0.476 131 G N 2.652 111.545 108.800 0.156 0.000 2.184 131 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 131 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 131 G C -0.150 174.872 174.900 0.204 0.000 0.975 131 G CA 0.733 45.914 45.100 0.134 0.000 0.642 131 G HN 0.874 nan 8.290 nan 0.000 0.536 132 H N 0.642 119.841 119.070 0.216 0.000 2.548 132 H HA 0.673 5.229 4.556 0.000 0.000 0.331 132 H C 0.061 175.586 175.328 0.328 0.000 1.093 132 H CA 0.217 56.418 56.048 0.254 0.000 1.367 132 H CB 0.932 30.863 29.762 0.281 0.000 1.455 132 H HN 0.321 nan 8.280 nan 0.000 0.519 133 Q N 5.106 124.645 119.800 -0.435 0.000 2.325 133 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 133 Q C -0.792 174.914 176.000 -0.490 0.000 1.020 133 Q CA -0.812 54.842 55.803 -0.248 0.000 0.785 133 Q CB 1.028 29.705 28.738 -0.102 0.000 1.259 133 Q HN 0.721 nan 8.270 nan 0.000 0.452 134 I N 3.684 124.146 120.570 -0.180 0.000 2.581 134 I HA -0.008 4.163 4.170 0.000 0.000 0.285 134 I C 0.634 176.737 176.117 -0.023 0.000 1.129 134 I CA 0.077 61.348 61.300 -0.048 0.000 1.397 134 I CB 0.468 38.523 38.000 0.092 0.000 1.399 134 I HN 0.638 nan 8.210 nan 0.000 0.537 135 S N 5.457 121.154 115.700 -0.005 0.000 2.573 135 S HA 0.411 4.881 4.470 0.000 0.000 0.277 135 S C 0.396 175.009 174.600 0.021 0.000 1.346 135 S CA -1.039 57.167 58.200 0.009 0.000 1.034 135 S CB 1.121 64.336 63.200 0.026 0.000 0.879 135 S HN 0.717 nan 8.310 nan 0.000 0.528 136 A N 1.460 124.290 122.820 0.017 0.000 2.466 136 A HA 0.537 4.857 4.320 0.000 0.000 0.238 136 A C 1.457 179.054 177.584 0.022 0.000 1.074 136 A CA 0.015 52.064 52.037 0.019 0.000 0.774 136 A CB -1.179 17.831 19.000 0.015 0.000 1.015 136 A HN 2.487 nan 8.150 nan 0.000 0.498 137 G N 0.572 109.386 108.800 0.024 0.000 2.131 137 G HA2 0.098 4.058 3.960 0.000 0.000 0.223 137 G HA3 0.098 4.058 3.960 0.000 0.000 0.223 137 G C 0.701 175.618 174.900 0.028 0.000 0.990 137 G CA 0.331 45.446 45.100 0.025 0.000 0.671 137 G HN 1.934 nan 8.290 nan 0.000 0.521 138 G N 0.006 108.824 108.800 0.029 0.000 2.378 138 G HA2 0.510 4.470 3.960 0.000 0.000 0.255 138 G HA3 0.510 4.470 3.960 0.000 0.000 0.255 138 G C 0.168 175.083 174.900 0.025 0.000 1.270 138 G CA 0.742 45.859 45.100 0.028 0.000 0.876 138 G HN 0.475 nan 8.290 nan 0.000 0.521 139 T N 1.790 116.356 114.554 0.021 0.000 2.767 139 T HA 0.372 4.722 4.350 0.000 0.000 0.288 139 T C 0.209 174.910 174.700 0.001 0.000 0.963 139 T CA -0.234 61.888 62.100 0.037 0.000 1.019 139 T CB 1.493 70.387 68.868 0.043 0.000 0.923 139 T HN 0.257 nan 8.240 nan 0.000 0.468 140 V N 4.691 124.618 119.914 0.021 0.000 2.394 140 V HA 0.491 4.612 4.120 0.000 0.000 0.282 140 V C -0.053 176.082 176.094 0.068 0.000 1.031 140 V CA -0.580 61.658 62.300 -0.104 0.000 0.881 140 V CB 1.622 33.299 31.823 -0.243 0.000 0.982 140 V HN 0.649 nan 8.190 nan 0.000 0.451 141 V N 5.789 125.672 119.914 -0.053 0.000 2.680 141 V HA 0.552 4.672 4.120 0.000 0.000 0.309 141 V C -0.523 175.547 176.094 -0.040 0.000 1.052 141 V CA -0.621 61.714 62.300 0.057 0.000 0.908 141 V CB 2.180 34.061 31.823 0.097 0.000 1.001 141 V HN 0.585 nan 8.190 nan 0.000 0.431 142 I N 3.241 123.833 120.570 0.038 0.000 2.404 142 I HA 0.620 4.790 4.170 0.000 0.000 0.293 142 I C 1.127 177.116 176.117 -0.213 0.000 0.992 142 I CA 0.190 61.465 61.300 -0.042 0.000 1.149 142 I CB 0.701 38.763 38.000 0.103 0.000 1.315 142 I HN 0.901 nan 8.210 nan 0.000 0.446 143 G N 4.994 113.575 108.800 -0.365 0.000 2.217 143 G HA2 -0.165 3.796 3.960 0.000 0.000 0.246 143 G HA3 -0.165 3.796 3.960 0.000 0.000 0.246 143 G C 0.188 174.981 174.900 -0.179 0.000 0.990 143 G CA -0.281 44.548 45.100 -0.451 0.000 0.627 143 G HN 0.521 nan 8.290 nan 0.000 0.522 144 Q N -0.361 119.297 119.800 -0.238 0.000 2.456 144 Q HA 0.552 4.893 4.340 0.000 0.000 0.284 144 Q C -1.268 174.632 176.000 -0.167 0.000 1.061 144 Q CA -0.772 54.833 55.803 -0.330 0.000 0.799 144 Q CB 1.846 29.882 28.738 -1.170 0.000 1.445 144 Q HN 0.271 nan 8.270 nan 0.000 0.411 145 E N 2.282 122.452 120.200 -0.051 0.000 2.134 145 E HA 0.154 4.504 4.350 0.000 0.000 0.278 145 E C -0.879 175.770 176.600 0.082 0.000 0.959 145 E CA -0.299 56.060 56.400 -0.067 0.000 0.783 145 E CB 1.043 30.561 29.700 -0.304 0.000 1.095 145 E HN 0.491 nan 8.360 nan 0.000 0.399 146 Q N 3.120 122.961 119.800 0.068 0.000 2.261 146 Q HA 0.290 4.630 4.340 0.000 0.000 0.252 146 Q C -0.567 175.394 176.000 -0.065 0.000 0.915 146 Q CA -0.412 55.426 55.803 0.059 0.000 0.915 146 Q CB 1.309 30.084 28.738 0.061 0.000 1.204 146 Q HN 0.247 nan 8.270 nan 0.000 0.421 147 D N 1.070 121.399 120.400 -0.118 0.000 2.469 147 D HA 0.169 4.809 4.640 0.000 0.000 0.213 147 D C -0.462 175.761 176.300 -0.127 0.000 1.135 147 D CA 0.403 54.331 54.000 -0.120 0.000 0.834 147 D CB 0.815 41.542 40.800 -0.122 0.000 1.009 147 D HN 0.551 nan 8.370 nan 0.000 0.507 148 K N 0.323 120.630 120.400 -0.155 0.000 2.568 148 K HA 0.321 4.641 4.320 0.000 0.000 0.273 148 K C -1.112 175.404 176.600 -0.141 0.000 0.951 148 K CA -0.675 55.525 56.287 -0.145 0.000 0.854 148 K CB 1.910 34.301 32.500 -0.183 0.000 1.424 148 K HN -0.232 nan 8.250 nan 0.000 0.427 149 I N 3.031 123.544 120.570 -0.096 0.000 2.752 149 I HA -0.025 4.145 4.170 0.000 0.000 0.286 149 I C 1.233 177.296 176.117 -0.089 0.000 1.180 149 I CA 1.737 62.998 61.300 -0.065 0.000 1.404 149 I CB 0.149 38.129 38.000 -0.034 0.000 1.389 149 I HN 1.033 nan 8.210 nan 0.000 0.549 150 G N 4.071 112.838 108.800 -0.055 0.000 2.168 150 G HA2 -0.156 3.804 3.960 0.000 0.000 0.257 150 G HA3 -0.156 3.804 3.960 0.000 0.000 0.257 150 G C 0.309 175.002 174.900 -0.345 0.000 0.997 150 G CA 0.119 45.195 45.100 -0.039 0.000 0.708 150 G HN 1.158 nan 8.290 nan 0.000 0.520 151 G N -2.941 105.474 108.800 -0.641 0.000 2.578 151 G HA2 0.685 4.645 3.960 0.000 0.000 0.302 151 G HA3 0.685 4.645 3.960 0.000 0.000 0.302 151 G C 0.972 175.232 174.900 -1.067 0.000 1.243 151 G CA 1.173 45.519 45.100 -1.257 0.000 0.843 151 G HN 2.024 nan 8.290 nan 0.000 0.486 152 G N -0.894 107.404 108.800 -0.836 0.000 2.246 152 G HA2 -0.103 3.857 3.960 0.000 0.000 0.273 152 G HA3 -0.103 3.857 3.960 0.000 0.000 0.273 152 G C 0.102 174.754 174.900 -0.413 0.000 1.055 152 G CA 0.455 45.261 45.100 -0.489 0.000 0.851 152 G HN 0.915 nan 8.290 nan 0.000 0.500 153 F N 0.320 119.984 119.950 -0.478 0.000 2.450 153 F HA 0.531 5.058 4.527 0.000 0.000 0.339 153 F C 1.063 176.637 175.800 -0.377 0.000 1.146 153 F CA -0.856 56.839 58.000 -0.509 0.000 1.267 153 F CB 0.661 39.181 39.000 -0.800 0.000 1.178 153 F HN 0.191 nan 8.300 nan 0.000 0.585 154 E N 1.071 121.357 120.200 0.143 0.000 2.224 154 E HA 0.148 4.498 4.350 0.000 0.000 0.265 154 E C 0.416 177.215 176.600 0.332 0.000 0.878 154 E CA -0.367 56.167 56.400 0.223 0.000 0.759 154 E CB 1.615 31.375 29.700 0.101 0.000 1.164 154 E HN 0.718 nan 8.360 nan 0.000 0.414 155 E N 2.847 123.286 120.200 0.397 0.000 2.130 155 E HA -0.320 4.030 4.350 0.000 0.000 0.196 155 E C 1.507 178.188 176.600 0.136 0.000 0.998 155 E CA 1.128 57.670 56.400 0.238 0.000 0.806 155 E CB -0.072 29.689 29.700 0.101 0.000 0.738 155 E HN 0.499 nan 8.360 nan 0.000 0.459 156 Q N 1.137 121.005 119.800 0.114 0.000 2.488 156 Q HA -0.087 4.253 4.340 0.000 0.000 0.211 156 Q C 0.732 176.807 176.000 0.126 0.000 0.967 156 Q CA 1.135 56.982 55.803 0.074 0.000 0.926 156 Q CB 0.093 28.863 28.738 0.053 0.000 0.992 156 Q HN 0.519 nan 8.270 nan 0.000 0.506 157 E N 1.255 121.565 120.200 0.184 0.000 2.562 157 E HA 0.095 4.445 4.350 0.000 0.000 0.214 157 E C -0.026 176.783 176.600 0.348 0.000 0.979 157 E CA 0.066 56.652 56.400 0.309 0.000 1.002 157 E CB 0.896 30.702 29.700 0.177 0.000 1.048 157 E HN 0.371 nan 8.360 nan 0.000 0.488 158 S N 0.242 116.091 115.700 0.248 0.000 2.614 158 S HA 0.247 4.717 4.470 0.000 0.000 0.265 158 S C -0.592 174.209 174.600 0.335 0.000 1.303 158 S CA -0.736 57.608 58.200 0.240 0.000 1.000 158 S CB 0.906 64.227 63.200 0.202 0.000 0.935 158 S HN 0.320 nan 8.310 nan 0.000 0.551 159 W N 1.277 122.626 121.300 0.080 0.000 2.538 159 W HA 0.615 5.275 4.660 0.000 0.000 0.322 159 W C -1.068 175.456 176.519 0.009 0.000 1.028 159 W CA -0.328 57.059 57.345 0.069 0.000 1.228 159 W CB 1.698 31.100 29.460 -0.096 0.000 1.356 159 W HN 0.725 nan 8.180 nan 0.000 0.452 160 S N 3.630 118.988 115.700 -0.570 0.000 2.509 160 S HA 0.937 5.407 4.470 0.000 0.000 0.297 160 S C 0.074 173.798 174.600 -1.459 0.000 1.118 160 S CA 0.100 57.987 58.200 -0.522 0.000 1.074 160 S CB 1.581 64.790 63.200 0.014 0.000 1.038 160 S HN 0.974 nan 8.310 nan 0.000 0.498 161 G N 1.864 109.926 108.800 -1.229 0.000 2.339 161 G HA2 0.228 4.188 3.960 0.000 0.000 0.275 161 G HA3 0.228 4.188 3.960 0.000 0.000 0.275 161 G C -2.190 172.213 174.900 -0.829 0.000 1.323 161 G CA -0.878 43.000 45.100 -2.037 0.000 0.927 161 G HN 0.569 nan 8.290 nan 0.000 0.486 162 E N -0.648 119.218 120.200 -0.557 0.000 2.195 162 E HA 0.677 5.027 4.350 0.000 0.000 0.271 162 E C -0.908 175.851 176.600 0.265 0.000 0.923 162 E CA -0.680 55.679 56.400 -0.069 0.000 0.790 162 E CB 2.844 32.401 29.700 -0.239 0.000 1.155 162 E HN 0.557 nan 8.360 nan 0.000 0.402 163 L N 1.375 122.849 121.223 0.418 0.000 2.401 163 L HA 0.705 5.045 4.340 0.000 0.000 0.266 163 L C -1.156 175.806 176.870 0.152 0.000 0.991 163 L CA -0.233 54.800 54.840 0.321 0.000 0.818 163 L CB 2.037 44.250 42.059 0.256 0.000 1.321 163 L HN 0.594 nan 8.230 nan 0.000 0.413 164 S N 1.803 117.440 115.700 -0.106 0.000 2.588 164 S HA 0.394 4.864 4.470 0.000 0.000 0.269 164 S C -1.060 173.105 174.600 -0.725 0.000 1.157 164 S CA -0.254 57.680 58.200 -0.443 0.000 0.824 164 S CB 1.501 64.608 63.200 -0.155 0.000 1.126 164 S HN 0.885 nan 8.310 nan 0.000 0.464 165 D N 0.678 120.468 120.400 -1.017 0.000 2.689 165 D HA -0.162 4.479 4.640 0.000 0.000 0.237 165 D C -0.625 175.413 176.300 -0.436 0.000 1.148 165 D CA 0.662 54.353 54.000 -0.514 0.000 0.656 165 D CB -1.076 39.622 40.800 -0.171 0.000 1.050 165 D HN 0.506 nan 8.370 nan 0.000 0.426 166 L N 1.372 122.187 121.223 -0.680 0.000 2.361 166 L HA 0.279 4.619 4.340 0.000 0.000 0.278 166 L C -0.307 176.521 176.870 -0.070 0.000 1.113 166 L CA 0.509 55.176 54.840 -0.289 0.000 0.849 166 L CB 0.905 42.842 42.059 -0.203 0.000 1.155 166 L HN -0.003 nan 8.230 nan 0.000 0.452 167 Q N 5.055 124.767 119.800 -0.148 0.000 2.321 167 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 167 Q C -1.360 174.364 176.000 -0.460 0.000 1.032 167 Q CA -0.531 55.060 55.803 -0.354 0.000 0.784 167 Q CB 2.430 30.922 28.738 -0.410 0.000 1.264 167 Q HN 0.487 nan 8.270 nan 0.000 0.448 168 V N 2.188 121.753 119.914 -0.581 0.000 2.588 168 V HA 0.556 4.676 4.120 0.000 0.000 0.304 168 V C -0.749 175.082 176.094 -0.439 0.000 1.042 168 V CA -0.804 61.262 62.300 -0.390 0.000 0.877 168 V CB 2.088 33.725 31.823 -0.310 0.000 0.996 168 V HN 0.611 nan 8.190 nan 0.000 0.425 169 W N 2.326 123.568 121.300 -0.096 0.000 2.781 169 W HA 0.397 5.057 4.660 0.000 0.000 0.345 169 W C -0.104 176.371 176.519 -0.074 0.000 1.085 169 W CA -0.634 56.670 57.345 -0.068 0.000 1.198 169 W CB 2.228 31.655 29.460 -0.055 0.000 1.423 169 W HN 0.760 nan 8.180 nan 0.000 0.532 170 D N 0.103 120.601 120.400 0.164 0.000 2.706 170 D HA 0.097 4.737 4.640 0.000 0.000 0.236 170 D C -0.074 176.267 176.300 0.068 0.000 1.231 170 D CA 0.294 54.342 54.000 0.079 0.000 0.828 170 D CB 0.188 41.014 40.800 0.044 0.000 1.015 170 D HN 0.340 nan 8.370 nan 0.000 0.484 171 E N -0.637 119.617 120.200 0.091 0.000 2.416 171 E HA 0.624 4.975 4.350 0.000 0.000 0.273 171 E C -1.174 175.420 176.600 -0.011 0.000 0.935 171 E CA -1.395 55.013 56.400 0.013 0.000 0.784 171 E CB 2.095 31.790 29.700 -0.008 0.000 1.301 171 E HN 0.099 nan 8.360 nan 0.000 0.454 172 A N 2.254 125.039 122.820 -0.059 0.000 2.582 172 A HA 0.336 4.656 4.320 0.000 0.000 0.336 172 A C -0.479 177.051 177.584 -0.091 0.000 1.445 172 A CA -0.479 51.525 52.037 -0.054 0.000 0.997 172 A CB -0.446 18.506 19.000 -0.078 0.000 1.148 172 A HN 0.306 nan 8.150 nan 0.000 0.514 173 L N 2.161 123.296 121.223 -0.146 0.000 2.506 173 L HA 0.140 4.480 4.340 0.000 0.000 0.281 173 L C 1.647 178.410 176.870 -0.178 0.000 1.228 173 L CA 0.986 55.678 54.840 -0.246 0.000 0.850 173 L CB 0.125 41.936 42.059 -0.412 0.000 1.110 173 L HN 0.801 nan 8.230 nan 0.000 0.496 174 T N -1.488 112.963 114.554 -0.172 0.000 2.816 174 T HA 0.160 4.510 4.350 0.000 0.000 0.282 174 T C 1.294 175.904 174.700 -0.150 0.000 0.993 174 T CA -0.160 61.883 62.100 -0.095 0.000 0.994 174 T CB 0.557 69.399 68.868 -0.043 0.000 1.025 174 T HN 0.620 nan 8.240 nan 0.000 0.529 175 T N 0.279 114.821 114.554 -0.020 0.000 2.720 175 T HA -0.174 4.176 4.350 0.000 0.000 0.268 175 T C 1.652 176.302 174.700 -0.084 0.000 1.037 175 T CA 2.192 64.298 62.100 0.009 0.000 1.144 175 T CB -0.760 68.220 68.868 0.186 0.000 0.864 175 T HN 0.929 nan 8.240 nan 0.000 0.444 176 H N 1.234 120.245 119.070 -0.099 0.000 2.353 176 H HA -0.007 4.550 4.556 0.000 0.000 0.300 176 H C 2.309 177.540 175.328 -0.161 0.000 1.090 176 H CA 1.729 57.714 56.048 -0.104 0.000 1.327 176 H CB -0.231 29.484 29.762 -0.079 0.000 1.383 176 H HN 0.393 nan 8.280 nan 0.000 0.508 177 Q N -0.357 119.200 119.800 -0.405 0.000 2.124 177 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 177 Q C 2.531 178.241 176.000 -0.485 0.000 0.977 177 Q CA 1.504 57.015 55.803 -0.487 0.000 0.850 177 Q CB 0.068 28.578 28.738 -0.381 0.000 0.901 177 Q HN 0.354 nan 8.270 nan 0.000 0.429 178 V N 1.254 120.870 119.914 -0.496 0.000 2.407 178 V HA -0.266 3.854 4.120 0.000 0.000 0.248 178 V C 2.467 178.334 176.094 -0.378 0.000 1.055 178 V CA 1.991 63.988 62.300 -0.505 0.000 1.049 178 V CB -0.723 30.564 31.823 -0.893 0.000 0.662 178 V HN 0.486 nan 8.190 nan 0.000 0.455 179 S N 0.799 116.295 115.700 -0.339 0.000 2.402 179 S HA -0.214 4.256 4.470 0.000 0.000 0.229 179 S C 2.050 176.495 174.600 -0.260 0.000 1.021 179 S CA 1.747 59.806 58.200 -0.235 0.000 0.974 179 S CB -0.866 62.244 63.200 -0.149 0.000 0.800 179 S HN 0.753 nan 8.310 nan 0.000 0.484 180 T N -0.427 113.922 114.554 -0.342 0.000 2.995 180 T HA 0.116 4.466 4.350 0.000 0.000 0.269 180 T C 1.704 176.275 174.700 -0.216 0.000 1.091 180 T CA 0.853 62.789 62.100 -0.273 0.000 1.128 180 T CB -0.651 68.027 68.868 -0.318 0.000 0.891 180 T HN 0.249 nan 8.240 nan 0.000 0.492 181 V N 1.812 121.577 119.914 -0.248 0.000 2.407 181 V HA 0.098 4.218 4.120 0.000 0.000 0.245 181 V C 3.255 179.158 176.094 -0.318 0.000 1.041 181 V CA 1.371 63.568 62.300 -0.172 0.000 1.040 181 V CB -1.301 30.463 31.823 -0.098 0.000 0.671 181 V HN 0.645 nan 8.190 nan 0.000 0.455 182 A N -0.316 122.191 122.820 -0.523 0.000 1.930 182 A HA -0.095 4.225 4.320 0.000 0.000 0.217 182 A C 1.593 178.960 177.584 -0.361 0.000 1.175 182 A CA 0.960 52.521 52.037 -0.792 0.000 0.627 182 A CB -0.602 18.060 19.000 -0.564 0.000 0.815 182 A HN 0.498 nan 8.150 nan 0.000 0.443 183 S N -0.258 115.309 115.700 -0.222 0.000 2.673 183 S HA -0.021 4.449 4.470 0.000 0.000 0.308 183 S C 1.164 175.701 174.600 -0.105 0.000 1.246 183 S CA -0.055 58.068 58.200 -0.128 0.000 1.077 183 S CB 0.364 63.504 63.200 -0.099 0.000 0.814 183 S HN 0.495 nan 8.310 nan 0.000 0.503 184 c N 2.911 121.463 118.600 -0.080 0.000 2.425 184 c HA -0.058 4.512 4.570 0.000 0.000 0.277 184 c C 2.029 176.089 174.090 -0.050 0.000 1.280 184 c CA 0.402 56.691 56.329 -0.067 0.000 1.744 184 c CB -0.974 41.500 42.510 -0.060 0.000 1.989 184 c HN 0.796 nan 8.230 nan 0.000 0.491 185 N N 0.258 118.934 118.700 -0.041 0.000 2.251 185 N HA 0.122 4.862 4.740 0.000 0.000 0.217 185 N C 0.726 176.220 175.510 -0.027 0.000 1.124 185 N CA 0.188 53.221 53.050 -0.028 0.000 0.843 185 N CB 0.290 38.764 38.487 -0.020 0.000 1.024 185 N HN 0.557 nan 8.380 nan 0.000 0.501 186 G N 1.094 109.871 108.800 -0.039 0.000 2.504 186 G HA2 0.228 4.188 3.960 0.000 0.000 0.257 186 G HA3 0.228 4.188 3.960 0.000 0.000 0.257 186 G C 1.246 176.132 174.900 -0.023 0.000 1.451 186 G CA -0.479 44.598 45.100 -0.038 0.000 1.059 186 G HN 0.204 nan 8.290 nan 0.000 0.550 187 I N -3.364 117.193 120.570 -0.021 0.000 3.111 187 I HA 0.182 4.352 4.170 0.000 0.000 0.272 187 I C 0.442 176.568 176.117 0.015 0.000 1.268 187 I CA 0.004 61.303 61.300 -0.001 0.000 1.467 187 I CB -0.110 37.891 38.000 0.002 0.000 1.087 187 I HN 0.075 nan 8.210 nan 0.000 0.467 188 R N 0.360 120.865 120.500 0.008 0.000 3.059 188 R HA -0.111 4.229 4.340 0.000 0.000 0.251 188 R C -2.225 174.124 176.300 0.082 0.000 0.886 188 R CA 0.135 56.256 56.100 0.034 0.000 0.634 188 R CB -2.259 28.057 30.300 0.025 0.000 1.282 188 R HN 0.388 nan 8.270 nan 0.000 0.487 189 P HA 0.093 nan 4.420 nan 0.000 0.269 189 P C -0.053 177.388 177.300 0.234 0.000 1.217 189 P CA 0.108 63.347 63.100 0.230 0.000 0.783 189 P CB 0.633 32.540 31.700 0.346 0.000 0.898 190 R N 0.935 121.542 120.500 0.179 0.000 2.437 190 R HA 0.517 4.858 4.340 0.000 0.000 0.310 190 R C 0.436 176.551 176.300 -0.308 0.000 0.955 190 R CA -0.774 55.305 56.100 -0.035 0.000 0.851 190 R CB 1.709 32.008 30.300 -0.001 0.000 1.161 190 R HN 0.579 nan 8.270 nan 0.000 0.446 191 G N 1.391 109.646 108.800 -0.909 0.000 2.554 191 G HA2 -0.113 3.848 3.960 0.000 0.000 0.238 191 G HA3 -0.113 3.848 3.960 0.000 0.000 0.238 191 G C 0.853 175.333 174.900 -0.700 0.000 1.259 191 G CA -0.475 43.653 45.100 -1.620 0.000 0.843 191 G HN 0.816 nan 8.290 nan 0.000 0.582 192 N N 0.829 119.207 118.700 -0.537 0.000 2.424 192 N HA -0.089 4.651 4.740 0.000 0.000 0.178 192 N C 1.532 176.960 175.510 -0.137 0.000 1.060 192 N CA 0.817 53.770 53.050 -0.163 0.000 0.901 192 N CB 0.157 38.655 38.487 0.018 0.000 0.979 192 N HN 0.264 nan 8.380 nan 0.000 0.451 193 V N 0.620 120.416 119.914 -0.196 0.000 2.436 193 V HA 0.276 4.396 4.120 0.000 0.000 0.240 193 V C 1.059 177.060 176.094 -0.155 0.000 1.040 193 V CA 0.722 62.943 62.300 -0.132 0.000 1.052 193 V CB 0.161 31.914 31.823 -0.116 0.000 0.707 193 V HN 0.126 nan 8.190 nan 0.000 0.469 194 I N -0.066 120.366 120.570 -0.231 0.000 2.499 194 I HA 0.383 4.553 4.170 0.000 0.000 0.288 194 I C -0.753 175.259 176.117 -0.176 0.000 1.048 194 I CA -0.057 61.126 61.300 -0.194 0.000 1.062 194 I CB 2.112 39.926 38.000 -0.310 0.000 1.238 194 I HN 0.067 nan 8.210 nan 0.000 0.426 195 S N 6.688 122.362 115.700 -0.043 0.000 2.498 195 S HA 0.276 4.746 4.470 0.000 0.000 0.317 195 S C -0.639 174.082 174.600 0.201 0.000 1.090 195 S CA -0.560 57.642 58.200 0.003 0.000 1.089 195 S CB 0.914 64.100 63.200 -0.024 0.000 0.997 195 S HN 0.625 nan 8.310 nan 0.000 0.470 196 W N 7.488 128.804 121.300 0.027 0.000 2.476 196 W HA -0.048 4.612 4.660 0.000 0.000 0.338 196 W C 0.191 176.801 176.519 0.152 0.000 1.328 196 W CA 0.194 57.614 57.345 0.126 0.000 1.300 196 W CB 0.091 29.600 29.460 0.081 0.000 1.252 196 W HN 0.814 nan 8.180 nan 0.000 0.568 197 M N 2.850 122.257 119.600 -0.323 0.000 2.907 197 M HA -0.304 4.176 4.480 0.000 0.000 0.186 197 M C 0.368 176.597 176.300 -0.118 0.000 0.631 197 M CA 1.654 56.750 55.300 -0.340 0.000 0.700 197 M CB -2.158 30.181 32.600 -0.435 0.000 2.523 197 M HN 0.630 nan 8.290 nan 0.000 0.323 198 E N -0.529 119.672 120.200 0.002 0.000 2.539 198 E HA 0.124 4.474 4.350 0.000 0.000 0.215 198 E C -0.159 176.470 176.600 0.048 0.000 0.965 198 E CA -0.052 56.354 56.400 0.009 0.000 1.019 198 E CB 0.792 30.504 29.700 0.020 0.000 1.059 198 E HN 0.415 nan 8.360 nan 0.000 0.496 199 D N 1.415 121.899 120.400 0.140 0.000 2.481 199 D HA 0.086 4.726 4.640 0.000 0.000 0.246 199 D C -0.451 176.009 176.300 0.267 0.000 1.109 199 D CA -0.119 54.015 54.000 0.224 0.000 0.845 199 D CB 1.848 42.831 40.800 0.305 0.000 1.160 199 D HN 0.002 nan 8.370 nan 0.000 0.534 200 S N 1.682 117.434 115.700 0.088 0.000 2.558 200 S HA 0.391 4.861 4.470 0.000 0.000 0.288 200 S C -0.140 174.431 174.600 -0.049 0.000 1.318 200 S CA -0.239 57.902 58.200 -0.098 0.000 1.056 200 S CB 0.043 63.176 63.200 -0.112 0.000 0.853 200 S HN 0.393 nan 8.310 nan 0.000 0.505 201 F N -0.896 118.902 119.950 -0.253 0.000 2.631 201 F HA 0.721 5.248 4.527 0.000 0.000 0.308 201 F C -1.155 174.498 175.800 -0.245 0.000 1.097 201 F CA -1.690 56.068 58.000 -0.403 0.000 0.952 201 F CB 0.651 39.081 39.000 -0.948 0.000 1.307 201 F HN 0.398 nan 8.300 nan 0.000 0.450 202 V N 2.426 122.375 119.914 0.059 0.000 2.546 202 V HA 0.694 4.814 4.120 0.000 0.000 0.284 202 V C 0.284 176.438 176.094 0.099 0.000 1.050 202 V CA -0.183 62.135 62.300 0.030 0.000 0.981 202 V CB 1.007 32.858 31.823 0.046 0.000 0.990 202 V HN 1.114 nan 8.190 nan 0.000 0.474 203 A N 3.975 126.819 122.820 0.040 0.000 2.318 203 A HA 0.750 5.070 4.320 0.000 0.000 0.324 203 A C -0.632 176.910 177.584 -0.070 0.000 1.170 203 A CA -0.399 51.654 52.037 0.026 0.000 0.810 203 A CB 0.985 20.026 19.000 0.067 0.000 1.198 203 A HN 0.780 nan 8.150 nan 0.000 0.484 204 D N 0.814 121.108 120.400 -0.176 0.000 2.583 204 D HA 0.385 5.026 4.640 0.000 0.000 0.248 204 D C -1.105 175.183 176.300 -0.019 0.000 1.209 204 D CA 0.184 54.116 54.000 -0.115 0.000 0.848 204 D CB 1.617 42.336 40.800 -0.136 0.000 1.431 204 D HN 0.514 nan 8.370 nan 0.000 0.436 205 D N 0.824 121.275 120.400 0.085 0.000 2.699 205 D HA -0.106 4.534 4.640 0.000 0.000 0.239 205 D C 0.734 177.091 176.300 0.094 0.000 1.136 205 D CA 1.675 55.755 54.000 0.134 0.000 0.668 205 D CB -1.301 39.652 40.800 0.255 0.000 1.060 205 D HN 0.826 nan 8.370 nan 0.000 0.429 206 G N -1.488 107.344 108.800 0.052 0.000 2.198 206 G HA2 -0.187 3.773 3.960 0.000 0.000 0.257 206 G HA3 -0.187 3.773 3.960 0.000 0.000 0.257 206 G C 0.545 175.454 174.900 0.015 0.000 1.042 206 G CA 0.534 45.655 45.100 0.035 0.000 0.791 206 G HN 1.250 nan 8.290 nan 0.000 0.502 207 V N -1.750 118.153 119.914 -0.019 0.000 2.924 207 V HA 0.703 4.823 4.120 0.000 0.000 0.305 207 V C 0.954 177.004 176.094 -0.073 0.000 1.073 207 V CA -0.838 61.396 62.300 -0.110 0.000 1.098 207 V CB 1.358 33.044 31.823 -0.229 0.000 1.000 207 V HN 0.349 nan 8.190 nan 0.000 0.484 208 I N 3.187 123.706 120.570 -0.084 0.000 2.378 208 I HA 0.403 4.573 4.170 0.000 0.000 0.291 208 I C -0.397 175.720 176.117 -0.000 0.000 0.992 208 I CA -0.760 60.529 61.300 -0.018 0.000 1.154 208 I CB 1.823 39.834 38.000 0.018 0.000 1.315 208 I HN 0.439 nan 8.210 nan 0.000 0.448 209 V N 5.934 125.864 119.914 0.026 0.000 2.406 209 V HA 0.743 4.863 4.120 0.000 0.000 0.272 209 V C 0.636 176.774 176.094 0.074 0.000 1.043 209 V CA 0.003 62.337 62.300 0.058 0.000 0.915 209 V CB 0.733 32.581 31.823 0.042 0.000 0.988 209 V HN 1.014 nan 8.190 nan 0.000 0.466 210 G N 4.728 113.593 108.800 0.108 0.000 2.846 210 G HA2 0.662 4.622 3.960 0.000 0.000 0.299 210 G HA3 0.662 4.622 3.960 0.000 0.000 0.299 210 G C -1.547 173.424 174.900 0.118 0.000 1.242 210 G CA -0.595 44.573 45.100 0.114 0.000 0.800 210 G HN 0.351 nan 8.290 nan 0.000 0.538 211 I N 1.048 121.680 120.570 0.103 0.000 2.509 211 I HA 0.457 4.627 4.170 0.000 0.000 0.293 211 I C 0.130 176.207 176.117 -0.066 0.000 1.020 211 I CA -0.687 60.610 61.300 -0.005 0.000 1.088 211 I CB 1.510 39.451 38.000 -0.098 0.000 1.267 211 I HN 0.423 nan 8.210 nan 0.000 0.430 212 S N 4.740 120.365 115.700 -0.125 0.000 2.513 212 S HA 0.318 4.788 4.470 0.000 0.000 0.276 212 S C 0.086 174.430 174.600 -0.427 0.000 1.254 212 S CA -0.096 58.004 58.200 -0.166 0.000 1.053 212 S CB 0.080 63.042 63.200 -0.397 0.000 0.958 212 S HN 0.575 nan 8.310 nan 0.000 0.491 213 H N 4.117 123.166 119.070 -0.035 0.000 2.469 213 H HA 0.296 4.852 4.556 0.000 0.000 0.286 213 H C 1.149 176.380 175.328 -0.161 0.000 1.106 213 H CA -0.100 55.920 56.048 -0.046 0.000 1.055 213 H CB 0.187 29.992 29.762 0.071 0.000 1.618 213 H HN 0.680 nan 8.280 nan 0.000 0.559 214 M N -0.746 118.559 119.600 -0.491 0.000 2.132 214 M HA -0.153 4.327 4.480 0.000 0.000 0.263 214 M C 0.886 177.048 176.300 -0.230 0.000 1.065 214 M CA 1.819 56.796 55.300 -0.538 0.000 1.122 214 M CB 0.093 32.051 32.600 -1.070 0.000 1.365 214 M HN 0.451 nan 8.290 nan 0.000 0.411 215 c N -0.547 117.918 118.600 -0.225 0.000 2.480 215 c HA 0.258 4.828 4.570 0.000 0.000 0.304 215 c C 1.084 175.139 174.090 -0.059 0.000 1.399 215 c CA -0.270 55.986 56.329 -0.121 0.000 1.900 215 c CB 0.152 42.585 42.510 -0.128 0.000 2.194 215 c HN 0.423 nan 8.230 nan 0.000 0.550 216 S N 0.958 116.624 115.700 -0.056 0.000 2.449 216 S HA 0.635 5.105 4.470 0.000 0.000 0.310 216 S C -0.405 174.249 174.600 0.090 0.000 1.096 216 S CA -0.342 57.858 58.200 0.001 0.000 1.095 216 S CB 0.966 64.157 63.200 -0.014 0.000 1.007 216 S HN 0.260 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.294 121.223 0.118 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.951 54.840 0.184 0.000 0.813 217 L CB 0.000 42.105 42.059 0.076 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502