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 1x8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 c N 1.639 120.232 118.600 -0.010 0.000 2.358 2 c HA 0.797 5.368 4.570 0.001 0.000 0.342 2 c C 1.728 175.850 174.090 0.052 0.000 1.234 2 c CA 0.500 56.840 56.329 0.019 0.000 1.969 2 c CB 1.042 43.573 42.510 0.036 0.000 2.346 2 c HN 1.151 nan 8.230 nan 0.000 0.525 3 T N -1.943 112.647 114.554 0.061 0.000 3.041 3 T HA 0.204 4.554 4.350 0.001 0.000 0.276 3 T C 0.058 174.783 174.700 0.042 0.000 0.948 3 T CA -0.038 62.092 62.100 0.050 0.000 0.885 3 T CB 0.110 69.005 68.868 0.044 0.000 1.175 3 T HN 0.523 nan 8.240 nan 0.000 0.529 4 K N 2.750 123.171 120.400 0.035 0.000 2.244 4 K HA 0.461 4.781 4.320 0.001 0.000 0.260 4 K C -1.121 175.394 176.600 -0.141 0.000 0.951 4 K CA -0.618 55.644 56.287 -0.041 0.000 0.826 4 K CB 1.677 34.153 32.500 -0.040 0.000 1.108 4 K HN 0.078 nan 8.250 nan 0.000 0.433 5 N N 1.920 120.557 118.700 -0.105 0.000 2.602 5 N HA 0.146 4.886 4.740 0.001 0.000 0.238 5 N C -0.918 174.497 175.510 -0.159 0.000 1.084 5 N CA -0.230 52.749 53.050 -0.118 0.000 0.952 5 N CB 0.385 38.840 38.487 -0.053 0.000 1.244 5 N HN 0.603 nan 8.380 nan 0.000 0.512 6 A N 3.869 126.508 122.820 -0.301 0.000 2.462 6 A HA 0.299 4.619 4.320 0.001 0.000 0.243 6 A C 0.238 177.748 177.584 -0.124 0.000 1.076 6 A CA -0.211 51.687 52.037 -0.230 0.000 0.773 6 A CB 0.120 18.897 19.000 -0.371 0.000 1.010 6 A HN 0.597 nan 8.150 nan 0.000 0.493 7 I N 1.966 122.493 120.570 -0.070 0.000 2.331 7 I HA 0.361 4.532 4.170 0.001 0.000 0.292 7 I C 1.012 177.090 176.117 -0.066 0.000 0.998 7 I CA -0.210 61.056 61.300 -0.057 0.000 1.267 7 I CB 0.561 38.543 38.000 -0.030 0.000 1.386 7 I HN 0.742 nan 8.210 nan 0.000 0.476 8 A N 6.228 128.993 122.820 -0.090 0.000 2.386 8 A HA 0.137 4.458 4.320 0.001 0.000 0.248 8 A C 0.479 178.026 177.584 -0.062 0.000 1.082 8 A CA -0.306 51.651 52.037 -0.133 0.000 0.789 8 A CB 0.183 19.078 19.000 -0.175 0.000 1.025 8 A HN 0.789 nan 8.150 nan 0.000 0.490 9 Q N 0.749 120.512 119.800 -0.063 0.000 2.286 9 Q HA 0.061 4.401 4.340 0.001 0.000 0.290 9 Q C -0.363 175.697 176.000 0.099 0.000 1.049 9 Q CA 0.355 56.191 55.803 0.054 0.000 0.923 9 Q CB 0.199 29.006 28.738 0.115 0.000 1.183 9 Q HN 0.714 nan 8.270 nan 0.000 0.383 10 T N 3.501 118.111 114.554 0.092 0.000 2.867 10 T HA 0.212 4.562 4.350 0.001 0.000 0.297 10 T C 0.886 175.659 174.700 0.123 0.000 0.989 10 T CA 0.793 62.948 62.100 0.091 0.000 1.159 10 T CB 0.303 69.211 68.868 0.067 0.000 0.928 10 T HN 0.944 nan 8.240 nan 0.000 0.538 11 G N 3.030 111.904 108.800 0.124 0.000 2.160 11 G HA2 -0.265 3.696 3.960 0.001 0.000 0.251 11 G HA3 -0.265 3.696 3.960 0.001 0.000 0.251 11 G C 0.076 175.074 174.900 0.163 0.000 1.008 11 G CA -0.219 44.953 45.100 0.120 0.000 0.724 11 G HN 0.791 nan 8.290 nan 0.000 0.514 12 F N 1.321 121.302 119.950 0.053 0.000 2.623 12 F HA 0.312 4.840 4.527 0.001 0.000 0.383 12 F C 0.515 176.372 175.800 0.095 0.000 1.077 12 F CA -0.641 57.396 58.000 0.061 0.000 1.268 12 F CB 0.566 39.601 39.000 0.058 0.000 1.053 12 F HN 0.130 nan 8.300 nan 0.000 0.571 13 N N 6.386 124.765 118.700 -0.535 0.000 2.645 13 N HA 0.048 4.788 4.740 0.001 0.000 0.233 13 N C 0.906 175.975 175.510 -0.735 0.000 1.058 13 N CA -0.111 52.675 53.050 -0.440 0.000 0.942 13 N CB 0.595 38.979 38.487 -0.171 0.000 1.210 13 N HN 0.890 nan 8.380 nan 0.000 0.512 14 K N 2.500 122.539 120.400 -0.601 0.000 2.057 14 K HA -0.124 4.197 4.320 0.001 0.000 0.207 14 K C 0.205 176.887 176.600 0.136 0.000 1.049 14 K CA 1.378 57.534 56.287 -0.219 0.000 0.931 14 K CB 0.271 32.860 32.500 0.148 0.000 0.714 14 K HN 0.350 nan 8.250 nan 0.000 0.440 15 D N 0.706 121.141 120.400 0.059 0.000 2.178 15 D HA -0.106 4.534 4.640 0.001 0.000 0.202 15 D C 1.702 178.062 176.300 0.100 0.000 0.974 15 D CA 1.047 55.111 54.000 0.107 0.000 0.841 15 D CB 0.078 40.908 40.800 0.050 0.000 0.953 15 D HN 0.264 nan 8.370 nan 0.000 0.478 16 K N -0.525 119.902 120.400 0.045 0.000 2.057 16 K HA -0.139 4.182 4.320 0.001 0.000 0.206 16 K C 2.103 178.772 176.600 0.115 0.000 1.050 16 K CA 0.612 56.930 56.287 0.051 0.000 0.935 16 K CB -0.155 32.364 32.500 0.031 0.000 0.715 16 K HN 0.191 nan 8.250 nan 0.000 0.439 17 Y N 0.325 120.661 120.300 0.059 0.000 2.163 17 Y HA -0.116 4.435 4.550 0.001 0.000 0.288 17 Y C 0.663 176.597 175.900 0.056 0.000 1.136 17 Y CA 1.268 59.460 58.100 0.153 0.000 1.147 17 Y CB 0.119 38.659 38.460 0.134 0.000 0.987 17 Y HN -0.144 nan 8.280 nan 0.000 0.509 18 F N 2.159 122.290 119.950 0.300 0.000 2.752 18 F HA 0.154 4.681 4.527 0.000 0.000 0.332 18 F C 0.796 176.628 175.800 0.053 0.000 1.188 18 F CA -0.415 57.688 58.000 0.172 0.000 1.296 18 F CB -0.576 38.537 39.000 0.188 0.000 1.526 18 F HN 0.243 nan 8.300 nan 0.000 0.576 19 N N -0.177 118.573 118.700 0.084 0.000 2.236 19 N HA 0.170 4.910 4.740 0.001 0.000 0.196 19 N C 1.482 176.981 175.510 -0.019 0.000 1.114 19 N CA 0.626 53.687 53.050 0.019 0.000 0.859 19 N CB 0.477 38.940 38.487 -0.042 0.000 0.982 19 N HN 0.443 nan 8.380 nan 0.000 0.493 20 G N -0.365 108.428 108.800 -0.012 0.000 2.195 20 G HA2 -0.273 3.687 3.960 0.001 0.000 0.246 20 G HA3 -0.273 3.687 3.960 0.001 0.000 0.246 20 G C -0.316 174.524 174.900 -0.100 0.000 0.984 20 G CA 0.283 45.363 45.100 -0.032 0.000 0.633 20 G HN 0.604 nan 8.290 nan 0.000 0.525 21 D N -0.347 119.939 120.400 -0.190 0.000 2.466 21 D HA 0.594 5.235 4.640 0.001 0.000 0.262 21 D C 0.674 176.756 176.300 -0.363 0.000 1.177 21 D CA -0.310 53.521 54.000 -0.281 0.000 1.035 21 D CB 1.472 42.059 40.800 -0.354 0.000 1.105 21 D HN 0.202 nan 8.370 nan 0.000 0.551 22 V N 1.222 120.879 119.914 -0.428 0.000 2.539 22 V HA 0.345 4.466 4.120 0.001 0.000 0.292 22 V C -0.593 175.082 176.094 -0.698 0.000 1.045 22 V CA -0.443 61.561 62.300 -0.493 0.000 0.945 22 V CB 1.132 32.648 31.823 -0.511 0.000 0.993 22 V HN 0.460 nan 8.190 nan 0.000 0.464 23 W N 3.121 124.115 121.300 -0.510 0.000 2.587 23 W HA 0.635 5.296 4.660 0.002 0.000 0.324 23 W C -0.917 175.280 176.519 -0.536 0.000 1.040 23 W CA -0.513 56.583 57.345 -0.416 0.000 1.222 23 W CB 1.345 30.667 29.460 -0.229 0.000 1.381 23 W HN 0.444 nan 8.180 nan 0.000 0.483 24 Y N 1.740 122.116 120.300 0.125 0.000 2.342 24 Y HA 0.461 5.011 4.550 0.001 0.000 0.334 24 Y C 0.316 176.268 175.900 0.087 0.000 1.067 24 Y CA -1.287 56.787 58.100 -0.043 0.000 1.128 24 Y CB 0.829 39.209 38.460 -0.134 0.000 1.200 24 Y HN -0.028 nan 8.280 nan 0.000 0.464 25 V N 3.071 123.110 119.914 0.209 0.000 2.439 25 V HA 0.037 4.158 4.120 0.001 0.000 0.271 25 V C 0.876 177.140 176.094 0.283 0.000 1.040 25 V CA 0.493 62.934 62.300 0.234 0.000 1.002 25 V CB 0.599 32.537 31.823 0.193 0.000 1.000 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.416 115.140 114.554 0.283 0.000 3.040 26 T HA 0.195 4.545 4.350 0.001 0.000 0.252 26 T C 0.178 175.047 174.700 0.282 0.000 1.064 26 T CA 0.159 62.419 62.100 0.266 0.000 1.110 26 T CB 0.149 69.156 68.868 0.232 0.000 0.921 26 T HN 0.640 nan 8.240 nan 0.000 0.480 27 D N -0.085 120.514 120.400 0.333 0.000 2.736 27 D HA 0.553 5.194 4.640 0.001 0.000 0.223 27 D C -1.578 175.009 176.300 0.478 0.000 1.231 27 D CA -0.845 53.343 54.000 0.313 0.000 0.818 27 D CB 1.609 42.588 40.800 0.298 0.000 1.587 27 D HN 0.480 nan 8.370 nan 0.000 0.463 28 Y N -0.126 120.343 120.300 0.282 0.000 2.597 28 Y HA 0.836 5.386 4.550 0.000 0.000 0.340 28 Y C -2.082 173.672 175.900 -0.245 0.000 1.097 28 Y CA -1.496 56.672 58.100 0.113 0.000 1.037 28 Y CB 1.302 39.778 38.460 0.027 0.000 1.305 28 Y HN 0.400 nan 8.280 nan 0.000 0.463 29 L N 2.809 123.847 121.223 -0.308 0.000 2.516 29 L HA 0.494 4.834 4.340 0.001 0.000 0.267 29 L C -1.888 174.901 176.870 -0.136 0.000 0.957 29 L CA -0.297 54.239 54.840 -0.507 0.000 0.860 29 L CB 1.842 43.134 42.059 -1.277 0.000 1.265 29 L HN 0.875 nan 8.230 nan 0.000 0.403 30 D N 4.403 124.768 120.400 -0.059 0.000 2.233 30 D HA 0.289 4.929 4.640 0.001 0.000 0.240 30 D C 1.013 177.290 176.300 -0.038 0.000 1.074 30 D CA -0.290 53.682 54.000 -0.047 0.000 0.838 30 D CB 1.710 42.478 40.800 -0.054 0.000 1.124 30 D HN 0.695 nan 8.370 nan 0.000 0.475 31 L N 2.355 123.577 121.223 -0.002 0.000 2.275 31 L HA -0.048 4.293 4.340 0.001 0.000 0.215 31 L C 0.774 177.637 176.870 -0.012 0.000 1.119 31 L CA 0.927 55.776 54.840 0.015 0.000 0.790 31 L CB -0.072 42.028 42.059 0.069 0.000 0.919 31 L HN 0.336 nan 8.230 nan 0.000 0.443 32 E N 1.034 121.215 120.200 -0.031 0.000 2.136 32 E HA 0.095 4.446 4.350 0.001 0.000 0.246 32 E C -1.510 175.065 176.600 -0.042 0.000 1.017 32 E CA -1.569 54.809 56.400 -0.037 0.000 0.883 32 E CB 0.738 30.410 29.700 -0.047 0.000 1.199 32 E HN 0.149 nan 8.360 nan 0.000 0.447 33 P HA -0.163 nan 4.420 nan 0.000 0.219 33 P C 0.348 177.633 177.300 -0.027 0.000 1.146 33 P CA 0.984 64.065 63.100 -0.031 0.000 0.808 33 P CB 0.439 32.117 31.700 -0.036 0.000 0.779 34 D N -0.223 120.159 120.400 -0.030 0.000 2.371 34 D HA -0.075 4.566 4.640 0.001 0.000 0.221 34 D C 1.236 177.510 176.300 -0.042 0.000 0.986 34 D CA 0.649 54.632 54.000 -0.029 0.000 0.899 34 D CB -0.541 40.243 40.800 -0.026 0.000 0.902 34 D HN 0.118 nan 8.370 nan 0.000 0.530 35 D N -0.256 120.109 120.400 -0.057 0.000 2.269 35 D HA -0.052 4.588 4.640 0.001 0.000 0.208 35 D C 0.880 177.116 176.300 -0.107 0.000 0.963 35 D CA 0.503 54.455 54.000 -0.081 0.000 0.864 35 D CB 0.418 41.159 40.800 -0.099 0.000 0.936 35 D HN 0.180 nan 8.370 nan 0.000 0.505 36 V N -3.045 116.806 119.914 -0.104 0.000 2.962 36 V HA 0.642 4.763 4.120 0.001 0.000 0.313 36 V C -2.768 173.276 176.094 -0.084 0.000 1.099 36 V CA -2.227 59.971 62.300 -0.171 0.000 0.971 36 V CB 1.827 33.474 31.823 -0.294 0.000 1.028 36 V HN -0.319 nan 8.190 nan 0.000 0.430 37 P HA 0.335 nan 4.420 nan 0.000 0.271 37 P C 0.296 177.675 177.300 0.132 0.000 1.244 37 P CA -0.319 62.807 63.100 0.044 0.000 0.793 37 P CB 0.520 32.299 31.700 0.132 0.000 0.984 38 K N 0.161 120.636 120.400 0.126 0.000 2.296 38 K HA 0.029 4.349 4.320 0.001 0.000 0.200 38 K C 0.366 177.082 176.600 0.193 0.000 1.048 38 K CA 0.885 57.252 56.287 0.134 0.000 0.966 38 K CB 0.158 32.694 32.500 0.061 0.000 0.754 38 K HN 0.393 nan 8.250 nan 0.000 0.466 39 R N -0.018 120.605 120.500 0.205 0.000 2.561 39 R HA 0.397 4.737 4.340 0.001 0.000 0.297 39 R C -1.250 175.219 176.300 0.283 0.000 0.969 39 R CA -0.623 55.603 56.100 0.210 0.000 0.879 39 R CB 1.360 31.725 30.300 0.109 0.000 1.178 39 R HN -0.057 nan 8.270 nan 0.000 0.445 40 Y N -0.076 120.293 120.300 0.114 0.000 2.713 40 Y HA 0.431 4.982 4.550 0.001 0.000 0.335 40 Y C -1.343 174.600 175.900 0.071 0.000 1.222 40 Y CA -0.504 57.599 58.100 0.005 0.000 1.061 40 Y CB 2.141 40.509 38.460 -0.153 0.000 1.314 40 Y HN 0.695 nan 8.280 nan 0.000 0.453 41 c N 2.277 120.758 118.600 -0.199 0.000 2.985 41 c HA 0.993 5.564 4.570 0.001 0.000 0.314 41 c C -0.976 173.131 174.090 0.029 0.000 1.215 41 c CA -0.469 55.910 56.329 0.083 0.000 1.414 41 c CB 1.025 43.612 42.510 0.128 0.000 1.842 41 c HN 0.882 nan 8.230 nan 0.000 0.477 42 A N 1.421 124.394 122.820 0.256 0.000 2.594 42 A HA 1.014 5.334 4.320 0.001 0.000 0.296 42 A C -1.160 176.499 177.584 0.125 0.000 1.061 42 A CA 0.226 52.300 52.037 0.061 0.000 0.689 42 A CB 1.251 20.146 19.000 -0.176 0.000 1.280 42 A HN 2.139 nan 8.150 nan 0.000 0.406 43 A N 0.213 123.074 122.820 0.068 0.000 2.602 43 A HA 0.942 5.263 4.320 0.001 0.000 0.290 43 A C -1.454 176.119 177.584 -0.018 0.000 1.114 43 A CA -0.061 51.937 52.037 -0.065 0.000 0.683 43 A CB 1.118 19.930 19.000 -0.313 0.000 1.281 43 A HN 2.409 nan 8.150 nan 0.000 0.416 44 L N -2.600 118.594 121.223 -0.048 0.000 2.469 44 L HA 1.039 5.379 4.340 0.001 0.000 0.256 44 L C -0.337 176.522 176.870 -0.018 0.000 1.006 44 L CA -0.560 54.289 54.840 0.016 0.000 0.832 44 L CB 1.493 43.583 42.059 0.051 0.000 1.421 44 L HN 1.520 nan 8.230 nan 0.000 0.410 45 A N 0.759 123.587 122.820 0.013 0.000 2.337 45 A HA 1.035 5.355 4.320 0.001 0.000 0.331 45 A C -0.511 177.103 177.584 0.050 0.000 1.137 45 A CA -0.109 51.920 52.037 -0.013 0.000 0.807 45 A CB 1.470 20.456 19.000 -0.025 0.000 1.250 45 A HN 1.741 nan 8.150 nan 0.000 0.468 46 A N 0.418 123.263 122.820 0.042 0.000 2.427 46 A HA 0.884 5.205 4.320 0.001 0.000 0.298 46 A C -0.164 177.542 177.584 0.204 0.000 1.036 46 A CA 0.134 52.261 52.037 0.151 0.000 0.701 46 A CB 1.319 20.319 19.000 -0.001 0.000 1.250 46 A HN 2.433 nan 8.150 nan 0.000 0.412 47 G N -0.126 108.870 108.800 0.326 0.000 2.506 47 G HA2 0.564 4.525 3.960 0.001 0.000 0.292 47 G HA3 0.564 4.525 3.960 0.001 0.000 0.292 47 G C -1.020 173.968 174.900 0.146 0.000 1.425 47 G CA -0.336 44.902 45.100 0.230 0.000 0.788 47 G HN 0.745 nan 8.290 nan 0.000 0.490 48 T N 0.607 115.212 114.554 0.085 0.000 2.799 48 T HA 0.662 5.013 4.350 0.001 0.000 0.286 48 T C 0.123 174.836 174.700 0.022 0.000 0.973 48 T CA 0.363 62.476 62.100 0.021 0.000 1.035 48 T CB 1.382 70.253 68.868 0.006 0.000 0.932 48 T HN 1.281 nan 8.240 nan 0.000 0.469 49 A N 2.528 125.355 122.820 0.011 0.000 2.332 49 A HA 0.663 4.984 4.320 0.001 0.000 0.300 49 A C 0.631 178.217 177.584 0.005 0.000 1.153 49 A CA -0.693 51.351 52.037 0.011 0.000 0.764 49 A CB 0.751 19.761 19.000 0.016 0.000 1.174 49 A HN 0.970 nan 8.150 nan 0.000 0.467 50 S N 1.778 117.480 115.700 0.004 0.000 3.559 50 S HA -0.088 4.382 4.470 0.001 0.000 0.369 50 S C 1.549 176.148 174.600 -0.002 0.000 0.987 50 S CA 1.808 60.008 58.200 0.001 0.000 1.187 50 S CB -1.308 61.894 63.200 0.002 0.000 0.914 50 S HN 2.947 nan 8.310 nan 0.000 0.480 51 G N -0.148 108.650 108.800 -0.003 0.000 2.205 51 G HA2 -0.275 3.686 3.960 0.001 0.000 0.261 51 G HA3 -0.275 3.686 3.960 0.001 0.000 0.261 51 G C -0.172 174.718 174.900 -0.017 0.000 0.980 51 G CA 0.664 45.759 45.100 -0.008 0.000 0.632 51 G HN 0.705 nan 8.290 nan 0.000 0.533 52 K N 0.105 120.494 120.400 -0.018 0.000 2.185 52 K HA 0.621 4.942 4.320 0.001 0.000 0.269 52 K C -0.264 176.306 176.600 -0.050 0.000 0.987 52 K CA -1.155 55.116 56.287 -0.028 0.000 0.865 52 K CB 2.225 34.717 32.500 -0.014 0.000 1.090 52 K HN 0.187 nan 8.250 nan 0.000 0.450 53 L N 3.651 124.818 121.223 -0.094 0.000 2.361 53 L HA 0.169 4.509 4.340 0.001 0.000 0.278 53 L C -0.413 176.386 176.870 -0.118 0.000 1.113 53 L CA 0.712 55.440 54.840 -0.186 0.000 0.849 53 L CB 0.127 41.988 42.059 -0.330 0.000 1.155 53 L HN 0.323 nan 8.230 nan 0.000 0.452 54 K N 4.741 125.116 120.400 -0.041 0.000 2.435 54 K HA 0.575 4.895 4.320 0.001 0.000 0.251 54 K C -1.095 175.576 176.600 0.118 0.000 0.954 54 K CA -0.685 55.625 56.287 0.038 0.000 0.820 54 K CB 2.280 34.811 32.500 0.051 0.000 1.292 54 K HN 0.551 nan 8.250 nan 0.000 0.436 55 E N 0.430 120.698 120.200 0.114 0.000 2.317 55 E HA 0.621 4.972 4.350 0.001 0.000 0.270 55 E C -1.283 175.402 176.600 0.141 0.000 0.885 55 E CA -1.059 55.418 56.400 0.129 0.000 0.760 55 E CB 2.504 32.254 29.700 0.084 0.000 1.227 55 E HN 0.611 nan 8.360 nan 0.000 0.434 56 A N 3.266 126.164 122.820 0.130 0.000 2.331 56 A HA 0.668 4.988 4.320 0.001 0.000 0.320 56 A C -0.890 176.795 177.584 0.168 0.000 1.138 56 A CA -0.574 51.560 52.037 0.163 0.000 0.790 56 A CB 0.494 19.581 19.000 0.145 0.000 1.206 56 A HN 0.496 nan 8.150 nan 0.000 0.470 57 L N 1.530 122.880 121.223 0.212 0.000 2.330 57 L HA 0.619 4.960 4.340 0.001 0.000 0.271 57 L C -0.892 176.114 176.870 0.227 0.000 1.013 57 L CA -0.887 54.056 54.840 0.172 0.000 0.816 57 L CB 1.790 43.935 42.059 0.144 0.000 1.287 57 L HN 0.773 nan 8.230 nan 0.000 0.435 58 Y N 0.819 121.074 120.300 -0.075 0.000 2.386 58 Y HA 0.526 5.076 4.550 0.001 0.000 0.334 58 Y C -1.188 174.515 175.900 -0.328 0.000 1.002 58 Y CA -0.689 57.223 58.100 -0.314 0.000 1.068 58 Y CB 1.284 39.580 38.460 -0.273 0.000 1.203 58 Y HN 0.516 nan 8.280 nan 0.000 0.443 59 H N 4.967 123.320 119.070 -1.194 0.000 2.538 59 H HA 0.502 5.058 4.556 0.001 0.000 0.353 59 H C -1.931 172.576 175.328 -1.368 0.000 1.109 59 H CA -0.760 54.599 56.048 -1.148 0.000 1.192 59 H CB 1.795 30.726 29.762 -1.386 0.000 1.555 59 H HN 0.619 nan 8.280 nan 0.000 0.518 60 Y N 1.798 121.383 120.300 -1.191 0.000 2.401 60 Y HA 0.203 4.753 4.550 0.001 0.000 0.330 60 Y C -1.505 173.770 175.900 -1.040 0.000 1.071 60 Y CA -0.975 56.573 58.100 -0.919 0.000 1.049 60 Y CB 1.543 39.592 38.460 -0.686 0.000 1.239 60 Y HN 0.641 nan 8.280 nan 0.000 0.437 61 D N 8.490 128.192 120.400 -1.163 0.000 2.347 61 D HA 0.249 4.890 4.640 0.001 0.000 0.235 61 D C -1.965 173.745 176.300 -0.984 0.000 1.149 61 D CA -2.127 51.349 54.000 -0.874 0.000 0.850 61 D CB 2.104 42.693 40.800 -0.353 0.000 1.061 61 D HN 0.389 nan 8.370 nan 0.000 0.487 62 P HA -0.044 nan 4.420 nan 0.000 0.233 62 P C 0.794 177.960 177.300 -0.224 0.000 1.167 62 P CA 0.606 63.464 63.100 -0.403 0.000 0.770 62 P CB 0.767 32.425 31.700 -0.069 0.000 0.837 63 K N -0.175 120.109 120.400 -0.194 0.000 2.099 63 K HA 0.009 4.329 4.320 0.001 0.000 0.203 63 K C 2.177 178.710 176.600 -0.112 0.000 1.047 63 K CA 1.849 58.075 56.287 -0.101 0.000 0.963 63 K CB -0.442 32.026 32.500 -0.054 0.000 0.759 63 K HN 0.186 nan 8.250 nan 0.000 0.451 64 T N -1.594 112.869 114.554 -0.152 0.000 3.054 64 T HA 0.005 4.355 4.350 0.001 0.000 0.259 64 T C 0.744 175.367 174.700 -0.128 0.000 1.092 64 T CA 0.187 62.222 62.100 -0.108 0.000 1.121 64 T CB 0.071 68.894 68.868 -0.075 0.000 0.912 64 T HN 0.227 nan 8.240 nan 0.000 0.489 65 Q N 0.066 119.702 119.800 -0.272 0.000 2.385 65 Q HA -0.167 4.173 4.340 0.001 0.000 0.215 65 Q C -0.555 175.363 176.000 -0.136 0.000 0.671 65 Q CA 0.836 56.499 55.803 -0.232 0.000 1.335 65 Q CB -2.156 26.604 28.738 0.038 0.000 1.425 65 Q HN 0.658 nan 8.270 nan 0.000 0.781 66 D N 1.214 121.516 120.400 -0.163 0.000 2.487 66 D HA 0.124 4.765 4.640 0.001 0.000 0.243 66 D C -0.596 175.702 176.300 -0.004 0.000 1.154 66 D CA 1.164 55.159 54.000 -0.009 0.000 0.876 66 D CB 0.630 41.456 40.800 0.045 0.000 1.161 66 D HN 0.074 nan 8.370 nan 0.000 0.478 67 T N 4.082 118.730 114.554 0.156 0.000 2.952 67 T HA 0.621 4.971 4.350 0.001 0.000 0.305 67 T C -0.816 174.012 174.700 0.214 0.000 1.064 67 T CA -0.744 61.410 62.100 0.090 0.000 1.008 67 T CB 0.622 69.636 68.868 0.244 0.000 1.078 67 T HN 0.326 nan 8.240 nan 0.000 0.459 68 F N -0.101 119.805 119.950 -0.073 0.000 2.665 68 F HA 0.778 5.305 4.527 0.001 0.000 0.308 68 F C -1.992 173.790 175.800 -0.031 0.000 1.112 68 F CA -1.680 56.333 58.000 0.022 0.000 0.972 68 F CB 0.863 39.861 39.000 -0.003 0.000 1.295 68 F HN 0.447 nan 8.300 nan 0.000 0.440 69 Y N 0.398 120.885 120.300 0.311 0.000 2.487 69 Y HA 0.657 5.207 4.550 0.001 0.000 0.337 69 Y C -0.774 175.293 175.900 0.279 0.000 1.076 69 Y CA -0.534 57.730 58.100 0.273 0.000 1.115 69 Y CB 2.069 40.670 38.460 0.236 0.000 1.235 69 Y HN 0.654 nan 8.280 nan 0.000 0.468 70 D N 0.105 120.752 120.400 0.412 0.000 2.645 70 D HA 0.641 5.281 4.640 0.001 0.000 0.228 70 D C -1.532 174.946 176.300 0.298 0.000 1.148 70 D CA -0.505 53.700 54.000 0.341 0.000 0.860 70 D CB 2.483 43.463 40.800 0.301 0.000 1.548 70 D HN 0.140 nan 8.370 nan 0.000 0.460 71 V N 1.165 121.242 119.914 0.272 0.000 2.604 71 V HA 0.746 4.867 4.120 0.001 0.000 0.305 71 V C -0.599 175.640 176.094 0.241 0.000 1.043 71 V CA -0.427 62.003 62.300 0.217 0.000 0.888 71 V CB 1.867 33.784 31.823 0.156 0.000 0.995 71 V HN 0.646 nan 8.190 nan 0.000 0.429 72 S N 2.450 118.276 115.700 0.211 0.000 2.549 72 S HA 0.479 4.950 4.470 0.001 0.000 0.280 72 S C -0.832 173.819 174.600 0.085 0.000 1.109 72 S CA -0.745 57.558 58.200 0.172 0.000 0.905 72 S CB 2.097 65.415 63.200 0.196 0.000 1.081 72 S HN 0.829 nan 8.310 nan 0.000 0.477 73 E N 1.821 122.048 120.200 0.045 0.000 2.167 73 E HA 0.382 4.732 4.350 0.001 0.000 0.284 73 E C -1.267 175.322 176.600 -0.017 0.000 1.016 73 E CA -0.645 55.759 56.400 0.006 0.000 0.817 73 E CB 0.423 30.124 29.700 0.001 0.000 1.080 73 E HN 0.315 nan 8.360 nan 0.000 0.397 74 L N 4.446 125.640 121.223 -0.049 0.000 2.331 74 L HA 0.167 4.507 4.340 0.001 0.000 0.278 74 L C 0.159 177.034 176.870 0.009 0.000 1.106 74 L CA 0.090 54.902 54.840 -0.046 0.000 0.824 74 L CB 1.187 43.154 42.059 -0.154 0.000 1.142 74 L HN 0.541 nan 8.230 nan 0.000 0.443 75 Q N 2.058 121.897 119.800 0.066 0.000 2.235 75 Q HA 0.495 4.836 4.340 0.001 0.000 0.256 75 Q C -0.821 175.287 176.000 0.180 0.000 0.951 75 Q CA -0.759 55.092 55.803 0.080 0.000 0.890 75 Q CB 2.282 31.035 28.738 0.025 0.000 1.279 75 Q HN 0.306 nan 8.270 nan 0.000 0.444 76 V N 3.110 123.108 119.914 0.140 0.000 2.461 76 V HA 0.076 4.196 4.120 0.001 0.000 0.275 76 V C 1.000 177.090 176.094 -0.006 0.000 1.047 76 V CA -0.164 62.196 62.300 0.099 0.000 0.955 76 V CB 1.102 32.984 31.823 0.098 0.000 0.988 76 V HN 0.685 nan 8.190 nan 0.000 0.471 77 E N 2.469 122.618 120.200 -0.085 0.000 2.201 77 E HA 0.139 4.490 4.350 0.001 0.000 0.193 77 E C 0.697 177.244 176.600 -0.087 0.000 0.957 77 E CA 0.800 57.154 56.400 -0.076 0.000 0.858 77 E CB 0.612 30.269 29.700 -0.072 0.000 0.816 77 E HN 0.833 nan 8.360 nan 0.000 0.475 78 S N -0.645 114.968 115.700 -0.144 0.000 2.655 78 S HA 0.314 4.785 4.470 0.001 0.000 0.266 78 S C -1.003 173.513 174.600 -0.140 0.000 1.149 78 S CA -1.025 57.114 58.200 -0.102 0.000 0.818 78 S CB 0.930 64.084 63.200 -0.077 0.000 1.130 78 S HN 0.029 nan 8.310 nan 0.000 0.476 79 L N 2.250 123.449 121.223 -0.040 0.000 2.534 79 L HA 0.537 4.877 4.340 0.001 0.000 0.271 79 L C 1.392 178.246 176.870 -0.028 0.000 1.178 79 L CA 2.274 57.146 54.840 0.054 0.000 0.907 79 L CB -0.468 41.672 42.059 0.135 0.000 1.164 79 L HN 1.742 nan 8.230 nan 0.000 0.482 80 G N 3.196 111.980 108.800 -0.028 0.000 2.162 80 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 80 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 80 G C 0.288 174.881 174.900 -0.511 0.000 0.976 80 G CA 0.478 45.362 45.100 -0.360 0.000 0.655 80 G HN 0.608 nan 8.290 nan 0.000 0.533 81 K N -0.353 119.569 120.400 -0.797 0.000 2.507 81 K HA 0.612 4.933 4.320 0.001 0.000 0.252 81 K C -1.272 174.893 176.600 -0.725 0.000 0.943 81 K CA -0.653 55.314 56.287 -0.533 0.000 0.808 81 K CB 1.788 34.134 32.500 -0.256 0.000 1.142 81 K HN 0.192 nan 8.250 nan 0.000 0.426 82 Y N -0.351 120.041 120.300 0.155 0.000 2.576 82 Y HA 0.393 4.944 4.550 0.002 0.000 0.346 82 Y C 0.113 176.090 175.900 0.127 0.000 1.018 82 Y CA -0.962 57.222 58.100 0.140 0.000 1.050 82 Y CB 2.426 41.002 38.460 0.192 0.000 1.280 82 Y HN 0.316 nan 8.280 nan 0.000 0.474 83 T N 1.790 116.469 114.554 0.208 0.000 2.812 83 T HA 0.754 5.105 4.350 0.001 0.000 0.282 83 T C -0.853 173.864 174.700 0.028 0.000 0.990 83 T CA -0.712 61.463 62.100 0.124 0.000 0.960 83 T CB 0.957 69.847 68.868 0.037 0.000 0.948 83 T HN 0.735 nan 8.240 nan 0.000 0.438 84 A N 3.972 126.720 122.820 -0.119 0.000 2.304 84 A HA 0.653 4.973 4.320 0.001 0.000 0.314 84 A C -0.222 177.307 177.584 -0.092 0.000 1.187 84 A CA -0.890 50.971 52.037 -0.294 0.000 0.810 84 A CB 0.609 19.026 19.000 -0.973 0.000 1.183 84 A HN 0.750 nan 8.150 nan 0.000 0.487 85 N N 2.557 121.270 118.700 0.022 0.000 2.437 85 N HA 0.483 5.224 4.740 0.001 0.000 0.259 85 N C -0.992 174.579 175.510 0.101 0.000 0.983 85 N CA 0.049 53.132 53.050 0.055 0.000 0.937 85 N CB 1.267 39.740 38.487 -0.023 0.000 1.122 85 N HN 0.626 nan 8.380 nan 0.000 0.499 86 F N 0.586 120.628 119.950 0.153 0.000 2.399 86 F HA 0.568 5.096 4.527 0.000 0.000 0.328 86 F C 0.309 176.189 175.800 0.134 0.000 1.084 86 F CA -1.146 56.963 58.000 0.183 0.000 1.053 86 F CB 0.875 40.047 39.000 0.287 0.000 1.209 86 F HN 0.159 nan 8.300 nan 0.000 0.502 87 K N 1.992 122.577 120.400 0.309 0.000 2.292 87 K HA 0.417 4.737 4.320 0.001 0.000 0.257 87 K C -1.267 175.508 176.600 0.293 0.000 0.940 87 K CA -1.019 55.396 56.287 0.214 0.000 0.811 87 K CB 2.369 34.944 32.500 0.125 0.000 1.120 87 K HN 0.792 nan 8.250 nan 0.000 0.428 88 K N 2.675 123.233 120.400 0.264 0.000 2.322 88 K HA 0.187 4.508 4.320 0.001 0.000 0.283 88 K C -0.403 176.317 176.600 0.201 0.000 1.042 88 K CA -0.600 55.838 56.287 0.251 0.000 0.958 88 K CB 0.870 33.483 32.500 0.189 0.000 0.984 88 K HN 0.632 nan 8.250 nan 0.000 0.473 89 V N 0.319 120.372 119.914 0.232 0.000 3.040 89 V HA 0.425 4.546 4.120 0.001 0.000 0.312 89 V C -0.673 175.540 176.094 0.198 0.000 1.115 89 V CA -1.161 61.245 62.300 0.176 0.000 0.998 89 V CB 1.610 33.519 31.823 0.143 0.000 1.042 89 V HN 0.942 nan 8.190 nan 0.000 0.433 90 D N 1.488 121.960 120.400 0.120 0.000 2.414 90 D HA 0.139 4.779 4.640 0.001 0.000 0.251 90 D C 1.099 177.351 176.300 -0.079 0.000 1.252 90 D CA 0.011 54.067 54.000 0.093 0.000 0.999 90 D CB 0.563 41.399 40.800 0.061 0.000 1.093 90 D HN 0.849 nan 8.370 nan 0.000 0.515 91 K N -0.643 119.604 120.400 -0.255 0.000 2.362 91 K HA -0.104 4.217 4.320 0.001 0.000 0.200 91 K C 0.368 176.763 176.600 -0.342 0.000 1.046 91 K CA 0.747 56.628 56.287 -0.676 0.000 0.952 91 K CB -0.286 31.840 32.500 -0.623 0.000 0.753 91 K HN 0.175 nan 8.250 nan 0.000 0.466 92 N N 0.500 119.101 118.700 -0.166 0.000 2.280 92 N HA 0.051 4.792 4.740 0.001 0.000 0.192 92 N C 0.667 176.144 175.510 -0.055 0.000 1.109 92 N CA 0.892 53.885 53.050 -0.095 0.000 0.855 92 N CB 1.105 39.558 38.487 -0.056 0.000 0.974 92 N HN 0.559 nan 8.380 nan 0.000 0.482 93 G N 0.759 109.533 108.800 -0.044 0.000 2.157 93 G HA2 -0.246 3.715 3.960 0.001 0.000 0.248 93 G HA3 -0.246 3.715 3.960 0.001 0.000 0.248 93 G C -0.157 174.757 174.900 0.023 0.000 0.979 93 G CA -0.439 44.663 45.100 0.003 0.000 0.650 93 G HN 0.270 nan 8.290 nan 0.000 0.529 94 N N 0.477 119.190 118.700 0.021 0.000 2.497 94 N HA 0.334 5.074 4.740 0.001 0.000 0.268 94 N C 0.522 176.063 175.510 0.051 0.000 1.171 94 N CA -0.007 53.062 53.050 0.031 0.000 0.948 94 N CB 1.815 40.317 38.487 0.025 0.000 1.069 94 N HN 0.099 nan 8.380 nan 0.000 0.460 95 V N 3.356 123.300 119.914 0.050 0.000 2.521 95 V HA 0.020 4.140 4.120 0.001 0.000 0.286 95 V C 1.473 177.603 176.094 0.061 0.000 1.034 95 V CA 0.295 62.632 62.300 0.062 0.000 1.045 95 V CB 0.750 32.603 31.823 0.050 0.000 0.974 95 V HN 0.641 nan 8.190 nan 0.000 0.480 96 K N 3.287 123.734 120.400 0.077 0.000 2.214 96 K HA 0.274 4.595 4.320 0.001 0.000 0.201 96 K C -0.289 176.347 176.600 0.059 0.000 1.049 96 K CA 0.539 56.868 56.287 0.070 0.000 0.978 96 K CB 0.749 33.302 32.500 0.088 0.000 0.842 96 K HN 0.489 nan 8.250 nan 0.000 0.474 97 V N 1.639 121.595 119.914 0.070 0.000 2.524 97 V HA 0.379 4.499 4.120 0.001 0.000 0.297 97 V C -0.537 175.587 176.094 0.051 0.000 1.035 97 V CA -1.229 61.102 62.300 0.053 0.000 0.867 97 V CB 1.308 33.166 31.823 0.057 0.000 1.004 97 V HN 0.230 nan 8.190 nan 0.000 0.426 98 A N 4.121 126.955 122.820 0.024 0.000 2.386 98 A HA 0.591 4.912 4.320 0.001 0.000 0.246 98 A C 0.364 177.935 177.584 -0.022 0.000 1.089 98 A CA -0.208 51.836 52.037 0.012 0.000 0.790 98 A CB 0.390 19.391 19.000 0.002 0.000 1.042 98 A HN 0.833 nan 8.150 nan 0.000 0.497 99 V N 1.545 121.442 119.914 -0.028 0.000 2.644 99 V HA 0.207 4.328 4.120 0.001 0.000 0.305 99 V C 0.606 176.648 176.094 -0.087 0.000 1.053 99 V CA 1.089 63.343 62.300 -0.078 0.000 1.186 99 V CB 0.043 31.839 31.823 -0.044 0.000 0.895 99 V HN 0.968 nan 8.190 nan 0.000 0.490 100 T N 3.303 117.776 114.554 -0.135 0.000 2.912 100 T HA 0.554 4.905 4.350 0.001 0.000 0.299 100 T C 0.968 175.615 174.700 -0.089 0.000 1.052 100 T CA 0.065 62.107 62.100 -0.097 0.000 0.996 100 T CB 1.893 70.707 68.868 -0.090 0.000 1.070 100 T HN 0.722 nan 8.240 nan 0.000 0.465 101 A N 2.092 124.882 122.820 -0.051 0.000 1.884 101 A HA -0.024 4.297 4.320 0.001 0.000 0.219 101 A C 2.276 179.866 177.584 0.011 0.000 1.197 101 A CA 2.339 54.354 52.037 -0.037 0.000 0.637 101 A CB -1.376 17.604 19.000 -0.033 0.000 0.827 101 A HN 1.043 nan 8.150 nan 0.000 0.450 102 G N -1.330 107.491 108.800 0.036 0.000 2.744 102 G HA2 0.032 3.993 3.960 0.001 0.000 0.211 102 G HA3 0.032 3.993 3.960 0.001 0.000 0.211 102 G C 0.246 175.234 174.900 0.147 0.000 1.143 102 G CA 0.120 45.292 45.100 0.118 0.000 0.788 102 G HN 0.438 nan 8.290 nan 0.000 0.534 103 N N 0.361 119.061 118.700 0.001 0.000 2.527 103 N HA 0.466 5.206 4.740 0.001 0.000 0.236 103 N C -1.174 174.238 175.510 -0.163 0.000 0.999 103 N CA -0.507 52.417 53.050 -0.209 0.000 0.935 103 N CB 0.805 38.872 38.487 -0.700 0.000 1.132 103 N HN 0.487 nan 8.380 nan 0.000 0.511 104 Y N 0.038 120.464 120.300 0.209 0.000 2.638 104 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 104 Y C -1.614 174.639 175.900 0.590 0.000 1.155 104 Y CA -1.644 56.640 58.100 0.307 0.000 1.046 104 Y CB 0.760 39.267 38.460 0.078 0.000 1.303 104 Y HN 0.309 nan 8.280 nan 0.000 0.460 105 Y N -0.653 119.908 120.300 0.436 0.000 2.512 105 Y HA 0.778 5.329 4.550 0.000 0.000 0.348 105 Y C -0.349 175.804 175.900 0.421 0.000 0.990 105 Y CA -1.061 57.208 58.100 0.281 0.000 1.033 105 Y CB 1.404 39.975 38.460 0.185 0.000 1.259 105 Y HN 0.892 nan 8.280 nan 0.000 0.461 106 T N 0.058 114.915 114.554 0.505 0.000 2.899 106 T HA 0.604 4.955 4.350 0.001 0.000 0.284 106 T C -1.230 173.806 174.700 0.561 0.000 1.004 106 T CA -0.320 62.045 62.100 0.442 0.000 1.043 106 T CB 1.176 70.268 68.868 0.374 0.000 1.013 106 T HN 0.709 nan 8.240 nan 0.000 0.518 107 F N 0.913 121.058 119.950 0.324 0.000 2.653 107 F HA 0.476 5.004 4.527 0.001 0.000 0.327 107 F C -0.930 175.023 175.800 0.255 0.000 1.195 107 F CA -0.361 57.843 58.000 0.339 0.000 0.993 107 F CB 1.923 41.198 39.000 0.459 0.000 1.259 107 F HN 0.788 nan 8.300 nan 0.000 0.478 108 T N 5.564 120.010 114.554 -0.180 0.000 2.812 108 T HA 0.446 4.796 4.350 0.001 0.000 0.282 108 T C -0.968 173.479 174.700 -0.423 0.000 0.990 108 T CA -0.585 61.397 62.100 -0.197 0.000 0.960 108 T CB 1.708 70.510 68.868 -0.111 0.000 0.948 108 T HN 0.272 nan 8.240 nan 0.000 0.438 109 V N 5.445 125.071 119.914 -0.480 0.000 2.339 109 V HA 0.177 4.297 4.120 0.001 0.000 0.261 109 V C 1.156 176.999 176.094 -0.419 0.000 1.058 109 V CA -0.110 61.818 62.300 -0.621 0.000 0.897 109 V CB 0.311 31.494 31.823 -1.066 0.000 1.052 109 V HN 0.971 nan 8.190 nan 0.000 0.480 110 M N 3.912 123.388 119.600 -0.206 0.000 2.447 110 M HA 0.136 4.616 4.480 0.001 0.000 0.264 110 M C 0.213 176.553 176.300 0.066 0.000 1.095 110 M CA 1.297 56.566 55.300 -0.053 0.000 1.125 110 M CB 0.246 32.871 32.600 0.042 0.000 1.389 110 M HN 0.693 nan 8.290 nan 0.000 0.459 111 Y N -0.646 119.595 120.300 -0.097 0.000 2.565 111 Y HA 0.602 5.153 4.550 0.000 0.000 0.330 111 Y C -2.139 173.765 175.900 0.008 0.000 1.150 111 Y CA -1.438 56.650 58.100 -0.019 0.000 1.055 111 Y CB 1.042 39.494 38.460 -0.013 0.000 1.337 111 Y HN -0.113 nan 8.280 nan 0.000 0.457 112 A N 4.167 126.445 122.820 -0.904 0.000 2.594 112 A HA 0.658 4.979 4.320 0.001 0.000 0.296 112 A C -1.861 175.378 177.584 -0.575 0.000 1.061 112 A CA -0.045 51.564 52.037 -0.714 0.000 0.689 112 A CB 1.451 20.461 19.000 0.016 0.000 1.280 112 A HN 0.997 nan 8.150 nan 0.000 0.406 113 D N -0.607 119.615 120.400 -0.296 0.000 2.904 113 D HA 0.296 4.937 4.640 0.001 0.000 0.290 113 D C -0.576 175.811 176.300 0.144 0.000 1.180 113 D CA -0.262 53.739 54.000 0.002 0.000 1.065 113 D CB 0.119 40.973 40.800 0.089 0.000 1.386 113 D HN 0.251 nan 8.370 nan 0.000 0.599 114 D N -1.024 119.446 120.400 0.117 0.000 2.349 114 D HA 0.027 4.668 4.640 0.001 0.000 0.224 114 D C 0.780 177.112 176.300 0.055 0.000 1.029 114 D CA 0.788 54.836 54.000 0.080 0.000 0.879 114 D CB 0.405 41.225 40.800 0.032 0.000 0.906 114 D HN 0.388 nan 8.370 nan 0.000 0.528 115 S N -1.155 114.634 115.700 0.148 0.000 2.648 115 S HA 0.090 4.561 4.470 0.001 0.000 0.270 115 S C 0.553 175.370 174.600 0.363 0.000 1.080 115 S CA -0.336 57.950 58.200 0.145 0.000 1.159 115 S CB 0.707 63.968 63.200 0.102 0.000 1.091 115 S HN 0.090 nan 8.310 nan 0.000 0.605 116 S N 0.329 116.298 115.700 0.449 0.000 2.607 116 S HA 0.936 5.406 4.470 0.001 0.000 0.273 116 S C -0.807 173.863 174.600 0.118 0.000 1.148 116 S CA -0.360 58.078 58.200 0.397 0.000 0.833 116 S CB 1.520 64.911 63.200 0.318 0.000 1.130 116 S HN 1.433 nan 8.310 nan 0.000 0.470 117 A N 0.332 123.149 122.820 -0.006 0.000 2.612 117 A HA 0.795 5.116 4.320 0.001 0.000 0.293 117 A C -2.086 175.518 177.584 0.033 0.000 1.075 117 A CA -0.691 51.227 52.037 -0.198 0.000 0.680 117 A CB 1.451 20.119 19.000 -0.554 0.000 1.279 117 A HN 1.548 nan 8.150 nan 0.000 0.411 118 L N 1.729 123.007 121.223 0.092 0.000 2.376 118 L HA 0.862 5.202 4.340 0.001 0.000 0.275 118 L C -0.977 175.889 176.870 -0.006 0.000 0.987 118 L CA -0.477 54.433 54.840 0.117 0.000 0.828 118 L CB 1.305 43.480 42.059 0.192 0.000 1.249 118 L HN 0.873 nan 8.230 nan 0.000 0.409 119 I N 1.391 121.944 120.570 -0.029 0.000 2.892 119 I HA 0.618 4.788 4.170 0.001 0.000 0.306 119 I C -1.081 175.001 176.117 -0.058 0.000 1.078 119 I CA -0.312 60.856 61.300 -0.221 0.000 1.032 119 I CB 1.908 39.571 38.000 -0.562 0.000 1.229 119 I HN 0.686 nan 8.210 nan 0.000 0.435 120 H N 2.105 120.998 119.070 -0.295 0.000 2.538 120 H HA 0.653 5.210 4.556 0.001 0.000 0.353 120 H C -1.623 173.520 175.328 -0.309 0.000 1.109 120 H CA -0.364 55.478 56.048 -0.344 0.000 1.192 120 H CB 1.986 31.545 29.762 -0.339 0.000 1.555 120 H HN 0.881 nan 8.280 nan 0.000 0.518 121 T N 3.779 117.891 114.554 -0.735 0.000 2.916 121 T HA 0.327 4.678 4.350 0.001 0.000 0.298 121 T C -1.322 173.051 174.700 -0.544 0.000 1.031 121 T CA -0.506 61.381 62.100 -0.354 0.000 0.993 121 T CB 0.353 69.199 68.868 -0.036 0.000 1.045 121 T HN 0.675 nan 8.240 nan 0.000 0.454 122 c N 7.174 125.675 118.600 -0.165 0.000 2.291 122 c HA 0.764 5.334 4.570 0.001 0.000 0.322 122 c C -0.286 173.755 174.090 -0.081 0.000 1.205 122 c CA -0.930 55.313 56.329 -0.144 0.000 1.495 122 c CB -1.245 41.279 42.510 0.023 0.000 2.127 122 c HN 0.916 nan 8.230 nan 0.000 0.452 123 L N 7.563 128.670 121.223 -0.193 0.000 2.305 123 L HA 0.552 4.892 4.340 0.001 0.000 0.281 123 L C -0.291 176.369 176.870 -0.349 0.000 1.085 123 L CA 0.697 55.451 54.840 -0.142 0.000 0.813 123 L CB 0.345 42.305 42.059 -0.165 0.000 1.157 123 L HN 0.659 nan 8.230 nan 0.000 0.436 124 H N 5.382 124.327 119.070 -0.208 0.000 2.547 124 H HA 0.409 4.965 4.556 0.000 0.000 0.342 124 H C -0.975 174.327 175.328 -0.044 0.000 1.048 124 H CA -0.775 55.125 56.048 -0.245 0.000 1.204 124 H CB 1.777 31.165 29.762 -0.623 0.000 1.493 124 H HN 0.533 nan 8.280 nan 0.000 0.511 125 K N 2.661 123.125 120.400 0.106 0.000 2.731 125 K HA 0.311 4.632 4.320 0.001 0.000 0.257 125 K C 0.530 177.173 176.600 0.071 0.000 1.032 125 K CA 0.111 56.481 56.287 0.138 0.000 0.983 125 K CB 0.884 33.470 32.500 0.143 0.000 1.248 125 K HN 0.882 nan 8.250 nan 0.000 0.484 126 G N 3.976 112.817 108.800 0.068 0.000 2.672 126 G HA2 -0.434 3.526 3.960 0.001 0.000 0.324 126 G HA3 -0.434 3.526 3.960 0.001 0.000 0.324 126 G C 0.126 175.052 174.900 0.044 0.000 1.286 126 G CA 0.669 45.796 45.100 0.045 0.000 1.004 126 G HN 0.870 nan 8.290 nan 0.000 0.548 127 N N 0.297 119.012 118.700 0.025 0.000 2.321 127 N HA 0.289 5.029 4.740 0.001 0.000 0.242 127 N C 0.376 175.890 175.510 0.006 0.000 1.141 127 N CA -0.294 52.769 53.050 0.021 0.000 0.864 127 N CB 0.719 39.215 38.487 0.015 0.000 1.100 127 N HN 0.421 nan 8.380 nan 0.000 0.510 128 K N 1.852 122.250 120.400 -0.002 0.000 2.295 128 K HA 0.079 4.399 4.320 0.001 0.000 0.270 128 K C -1.056 175.524 176.600 -0.032 0.000 1.011 128 K CA -0.215 56.057 56.287 -0.024 0.000 0.953 128 K CB 0.872 33.349 32.500 -0.040 0.000 0.956 128 K HN 0.012 nan 8.250 nan 0.000 0.477 129 D N 3.409 123.784 120.400 -0.042 0.000 2.392 129 D HA 0.352 4.992 4.640 0.001 0.000 0.228 129 D C -1.250 175.003 176.300 -0.077 0.000 1.074 129 D CA -0.350 53.621 54.000 -0.049 0.000 0.838 129 D CB 0.142 40.924 40.800 -0.031 0.000 1.067 129 D HN 0.384 nan 8.370 nan 0.000 0.511 130 L N 2.246 123.400 121.223 -0.116 0.000 2.341 130 L HA 0.851 5.191 4.340 0.001 0.000 0.267 130 L C 0.961 177.740 176.870 -0.151 0.000 1.009 130 L CA -1.004 53.749 54.840 -0.144 0.000 0.819 130 L CB 2.224 44.170 42.059 -0.188 0.000 1.323 130 L HN 0.356 nan 8.230 nan 0.000 0.425 131 G N -1.102 107.616 108.800 -0.137 0.000 2.601 131 G HA2 0.363 4.324 3.960 0.001 0.000 0.317 131 G HA3 0.363 4.324 3.960 0.001 0.000 0.317 131 G C -1.006 173.794 174.900 -0.166 0.000 1.246 131 G CA -0.625 44.405 45.100 -0.116 0.000 1.012 131 G HN 0.577 nan 8.290 nan 0.000 0.494 132 D N 0.137 120.458 120.400 -0.132 0.000 2.451 132 D HA 0.071 4.712 4.640 0.001 0.000 0.254 132 D C -0.564 175.525 176.300 -0.352 0.000 1.204 132 D CA 0.536 54.399 54.000 -0.230 0.000 0.896 132 D CB 1.731 42.528 40.800 -0.005 0.000 1.136 132 D HN 0.013 nan 8.370 nan 0.000 0.499 133 L N 4.670 125.554 121.223 -0.564 0.000 2.325 133 L HA 0.297 4.637 4.340 0.001 0.000 0.281 133 L C -1.491 175.095 176.870 -0.474 0.000 1.004 133 L CA -0.669 53.941 54.840 -0.383 0.000 0.823 133 L CB 0.940 42.824 42.059 -0.293 0.000 1.236 133 L HN 0.174 nan 8.230 nan 0.000 0.415 134 Y N 3.726 123.968 120.300 -0.097 0.000 2.361 134 Y HA 0.785 5.335 4.550 0.000 0.000 0.332 134 Y C 0.355 176.337 175.900 0.136 0.000 1.101 134 Y CA -0.385 57.736 58.100 0.035 0.000 1.137 134 Y CB 1.930 40.466 38.460 0.126 0.000 1.207 134 Y HN 0.727 nan 8.280 nan 0.000 0.463 135 A N 2.027 125.056 122.820 0.348 0.000 2.398 135 A HA 0.699 5.020 4.320 0.001 0.000 0.301 135 A C -1.620 176.154 177.584 0.315 0.000 1.041 135 A CA -0.713 51.526 52.037 0.336 0.000 0.711 135 A CB 0.921 20.028 19.000 0.178 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.670 123.795 119.914 0.351 0.000 2.432 136 V HA 0.383 4.504 4.120 0.001 0.000 0.275 136 V C -0.026 176.197 176.094 0.215 0.000 1.043 136 V CA -0.001 62.440 62.300 0.235 0.000 0.925 136 V CB 0.798 32.758 31.823 0.227 0.000 0.985 136 V HN 0.723 nan 8.190 nan 0.000 0.466 137 L N 4.830 126.145 121.223 0.153 0.000 2.330 137 L HA 0.686 5.026 4.340 0.001 0.000 0.271 137 L C -0.062 177.004 176.870 0.327 0.000 1.013 137 L CA -0.535 54.425 54.840 0.199 0.000 0.816 137 L CB 1.803 43.854 42.059 -0.014 0.000 1.287 137 L HN 0.584 nan 8.230 nan 0.000 0.435 138 N N 0.278 119.252 118.700 0.457 0.000 2.329 138 N HA 0.303 5.043 4.740 0.001 0.000 0.282 138 N C 0.080 175.847 175.510 0.429 0.000 1.198 138 N CA -0.626 52.697 53.050 0.454 0.000 0.790 138 N CB 2.554 41.207 38.487 0.277 0.000 1.579 138 N HN 0.504 nan 8.380 nan 0.000 0.475 139 R N 0.432 121.038 120.500 0.177 0.000 2.148 139 R HA 0.023 4.364 4.340 0.001 0.000 0.227 139 R C 0.256 176.659 176.300 0.170 0.000 1.103 139 R CA 0.659 56.722 56.100 -0.061 0.000 0.983 139 R CB -0.758 29.392 30.300 -0.249 0.000 0.874 139 R HN 0.488 nan 8.270 nan 0.000 0.451 140 N N 1.578 120.376 118.700 0.164 0.000 2.424 140 N HA 0.010 4.750 4.740 0.001 0.000 0.271 140 N C 0.737 176.257 175.510 0.016 0.000 0.985 140 N CA -0.076 53.022 53.050 0.079 0.000 0.921 140 N CB 1.485 39.993 38.487 0.036 0.000 1.149 140 N HN 0.074 nan 8.380 nan 0.000 0.492 141 K N 2.030 122.239 120.400 -0.318 0.000 2.360 141 K HA -0.047 4.273 4.320 0.001 0.000 0.201 141 K C -0.282 176.234 176.600 -0.139 0.000 1.046 141 K CA 1.193 57.172 56.287 -0.514 0.000 0.945 141 K CB 0.306 32.193 32.500 -1.022 0.000 0.750 141 K HN 0.351 nan 8.250 nan 0.000 0.464 142 D N 0.952 121.307 120.400 -0.075 0.000 2.369 142 D HA 0.131 4.772 4.640 0.001 0.000 0.211 142 D C -0.212 176.103 176.300 0.024 0.000 1.077 142 D CA 0.049 54.042 54.000 -0.012 0.000 0.842 142 D CB 0.741 41.528 40.800 -0.021 0.000 0.947 142 D HN 0.341 nan 8.370 nan 0.000 0.509 143 A N 1.133 123.978 122.820 0.041 0.000 2.454 143 A HA 0.512 4.832 4.320 0.001 0.000 0.260 143 A C 0.631 178.256 177.584 0.069 0.000 1.106 143 A CA -0.306 51.764 52.037 0.054 0.000 0.780 143 A CB 0.369 19.411 19.000 0.069 0.000 1.044 143 A HN 0.156 nan 8.150 nan 0.000 0.498 144 A N 2.469 125.321 122.820 0.052 0.000 2.462 144 A HA 0.536 4.857 4.320 0.001 0.000 0.243 144 A C 0.947 178.540 177.584 0.016 0.000 1.076 144 A CA 0.215 52.284 52.037 0.054 0.000 0.773 144 A CB -0.159 18.864 19.000 0.038 0.000 1.010 144 A HN 2.183 nan 8.150 nan 0.000 0.493 145 A N 2.182 124.990 122.820 -0.021 0.000 2.524 145 A HA 0.497 4.817 4.320 0.001 0.000 0.250 145 A C 0.962 178.419 177.584 -0.211 0.000 1.078 145 A CA 0.442 52.377 52.037 -0.170 0.000 0.761 145 A CB -0.458 18.240 19.000 -0.502 0.000 1.012 145 A HN 1.604 nan 8.150 nan 0.000 0.500 146 G N 1.295 110.009 108.800 -0.143 0.000 2.537 146 G HA2 0.388 4.349 3.960 0.001 0.000 0.297 146 G HA3 0.388 4.349 3.960 0.001 0.000 0.297 146 G C 0.184 174.980 174.900 -0.174 0.000 1.310 146 G CA 0.039 45.068 45.100 -0.118 0.000 1.027 146 G HN 0.668 nan 8.290 nan 0.000 0.505 147 D N -0.883 119.442 120.400 -0.125 0.000 2.144 147 D HA -0.052 4.588 4.640 0.001 0.000 0.199 147 D C 2.389 178.587 176.300 -0.169 0.000 0.984 147 D CA 1.053 54.968 54.000 -0.142 0.000 0.834 147 D CB 0.241 40.986 40.800 -0.091 0.000 0.955 147 D HN 0.370 nan 8.370 nan 0.000 0.465 148 K N 0.044 120.364 120.400 -0.133 0.000 2.026 148 K HA -0.090 4.231 4.320 0.001 0.000 0.208 148 K C 2.078 178.390 176.600 -0.479 0.000 1.048 148 K CA 0.696 56.860 56.287 -0.206 0.000 0.929 148 K CB -0.363 32.137 32.500 0.000 0.000 0.713 148 K HN 0.033 nan 8.250 nan 0.000 0.439 149 V N 1.901 121.615 119.914 -0.333 0.000 2.548 149 V HA -0.193 3.927 4.120 0.001 0.000 0.249 149 V C 1.782 177.637 176.094 -0.399 0.000 1.055 149 V CA 1.633 63.699 62.300 -0.389 0.000 1.065 149 V CB -0.184 31.637 31.823 -0.004 0.000 0.681 149 V HN 0.254 nan 8.190 nan 0.000 0.462 150 K N -0.276 119.875 120.400 -0.415 0.000 2.097 150 K HA -0.109 4.211 4.320 0.001 0.000 0.205 150 K C 2.318 178.743 176.600 -0.291 0.000 1.050 150 K CA 1.622 57.643 56.287 -0.444 0.000 0.938 150 K CB -0.274 31.930 32.500 -0.492 0.000 0.718 150 K HN 0.422 nan 8.250 nan 0.000 0.442 151 S N 0.989 116.526 115.700 -0.271 0.000 2.382 151 S HA -0.136 4.334 4.470 0.001 0.000 0.228 151 S C 2.119 176.583 174.600 -0.226 0.000 1.027 151 S CA 1.208 59.280 58.200 -0.212 0.000 0.991 151 S CB -0.178 62.909 63.200 -0.188 0.000 0.823 151 S HN 0.430 nan 8.310 nan 0.000 0.469 152 A N 1.089 123.706 122.820 -0.338 0.000 1.933 152 A HA -0.035 4.285 4.320 0.001 0.000 0.218 152 A C 2.302 179.785 177.584 -0.169 0.000 1.175 152 A CA 1.320 53.183 52.037 -0.290 0.000 0.628 152 A CB -0.828 17.886 19.000 -0.477 0.000 0.814 152 A HN 0.340 nan 8.150 nan 0.000 0.444 153 V N -0.400 119.404 119.914 -0.184 0.000 2.287 153 V HA -0.239 3.881 4.120 0.001 0.000 0.248 153 V C 2.830 178.870 176.094 -0.090 0.000 1.053 153 V CA 2.380 64.601 62.300 -0.132 0.000 1.027 153 V CB -0.855 30.850 31.823 -0.197 0.000 0.646 153 V HN 0.677 nan 8.190 nan 0.000 0.447 154 S N -0.071 115.572 115.700 -0.094 0.000 2.370 154 S HA -0.194 4.277 4.470 0.001 0.000 0.226 154 S C 2.067 176.631 174.600 -0.060 0.000 1.033 154 S CA 1.614 59.776 58.200 -0.063 0.000 1.011 154 S CB -0.364 62.796 63.200 -0.066 0.000 0.852 154 S HN 0.625 nan 8.310 nan 0.000 0.457 155 A N 0.616 123.392 122.820 -0.074 0.000 2.067 155 A HA 0.337 4.657 4.320 0.001 0.000 0.219 155 A C 2.120 179.679 177.584 -0.042 0.000 1.158 155 A CA 1.437 53.441 52.037 -0.055 0.000 0.661 155 A CB -0.845 18.118 19.000 -0.061 0.000 0.801 155 A HN 0.746 nan 8.150 nan 0.000 0.452 156 A N -1.603 121.188 122.820 -0.050 0.000 2.238 156 A HA 0.360 4.680 4.320 0.001 0.000 0.208 156 A C 1.075 178.625 177.584 -0.056 0.000 1.177 156 A CA 1.107 53.115 52.037 -0.047 0.000 0.804 156 A CB -0.797 18.164 19.000 -0.066 0.000 0.823 156 A HN 0.850 nan 8.150 nan 0.000 0.482 157 T N -0.930 113.597 114.554 -0.045 0.000 4.358 157 T HA -0.152 4.199 4.350 0.001 0.000 0.326 157 T C 0.007 174.683 174.700 -0.040 0.000 0.793 157 T CA 1.241 63.321 62.100 -0.034 0.000 1.973 157 T CB -2.332 66.523 68.868 -0.022 0.000 1.915 157 T HN 0.435 nan 8.240 nan 0.000 0.920 158 L N -0.078 121.118 121.223 -0.045 0.000 2.271 158 L HA 0.702 5.042 4.340 0.001 0.000 0.265 158 L C 0.265 177.160 176.870 0.040 0.000 1.013 158 L CA -1.147 53.685 54.840 -0.012 0.000 0.820 158 L CB 1.213 43.258 42.059 -0.022 0.000 1.352 158 L HN -0.017 nan 8.230 nan 0.000 0.443 159 E N 0.511 120.772 120.200 0.101 0.000 2.182 159 E HA 0.122 4.473 4.350 0.001 0.000 0.258 159 E C 0.038 176.739 176.600 0.168 0.000 0.879 159 E CA -0.345 56.114 56.400 0.098 0.000 0.754 159 E CB 1.784 31.519 29.700 0.058 0.000 1.162 159 E HN 0.443 nan 8.360 nan 0.000 0.419 160 F N 3.524 123.434 119.950 -0.065 0.000 2.202 160 F HA -0.261 4.266 4.527 0.000 0.000 0.301 160 F C 2.198 177.998 175.800 -0.000 0.000 1.082 160 F CA 2.051 59.937 58.000 -0.190 0.000 1.313 160 F CB 0.092 38.923 39.000 -0.282 0.000 1.024 160 F HN 0.420 nan 8.300 nan 0.000 0.495 161 S N -0.331 115.363 115.700 -0.010 0.000 2.440 161 S HA -0.244 4.226 4.470 0.001 0.000 0.240 161 S C 1.743 176.282 174.600 -0.101 0.000 1.014 161 S CA 1.409 59.566 58.200 -0.072 0.000 0.980 161 S CB -0.691 62.512 63.200 0.004 0.000 0.775 161 S HN 0.570 nan 8.310 nan 0.000 0.499 162 K N -0.258 120.125 120.400 -0.030 0.000 2.400 162 K HA 0.241 4.561 4.320 0.001 0.000 0.194 162 K C -0.426 176.125 176.600 -0.081 0.000 1.033 162 K CA -0.181 56.082 56.287 -0.041 0.000 1.021 162 K CB -0.026 32.461 32.500 -0.021 0.000 0.808 162 K HN 0.312 nan 8.250 nan 0.000 0.505 163 F N 1.576 121.300 119.950 -0.377 0.000 2.450 163 F HA 0.134 4.661 4.527 0.001 0.000 0.339 163 F C 0.921 176.450 175.800 -0.451 0.000 1.146 163 F CA -0.659 57.094 58.000 -0.411 0.000 1.267 163 F CB 0.309 39.003 39.000 -0.509 0.000 1.178 163 F HN -0.179 nan 8.300 nan 0.000 0.585 164 I N 1.989 122.320 120.570 -0.398 0.000 2.342 164 I HA 0.135 4.306 4.170 0.001 0.000 0.291 164 I C 0.306 176.184 176.117 -0.399 0.000 1.010 164 I CA -0.392 60.615 61.300 -0.488 0.000 1.308 164 I CB 1.235 38.769 38.000 -0.776 0.000 1.400 164 I HN 0.449 nan 8.210 nan 0.000 0.488 165 S N 3.116 118.714 115.700 -0.169 0.000 2.584 165 S HA 0.162 4.632 4.470 0.001 0.000 0.273 165 S C 1.157 175.803 174.600 0.077 0.000 1.311 165 S CA -0.412 57.781 58.200 -0.011 0.000 1.034 165 S CB 0.869 64.084 63.200 0.024 0.000 0.939 165 S HN 0.781 nan 8.310 nan 0.000 0.513 166 T N 1.006 115.673 114.554 0.189 0.000 3.086 166 T HA 0.130 4.480 4.350 0.001 0.000 0.250 166 T C 1.312 176.116 174.700 0.173 0.000 1.074 166 T CA 0.131 62.376 62.100 0.241 0.000 0.988 166 T CB -0.188 68.874 68.868 0.324 0.000 0.988 166 T HN 0.778 nan 8.240 nan 0.000 0.530 167 K N 1.538 122.016 120.400 0.131 0.000 2.365 167 K HA 0.042 4.362 4.320 0.001 0.000 0.199 167 K C 1.213 177.859 176.600 0.077 0.000 1.045 167 K CA 0.895 57.243 56.287 0.103 0.000 0.962 167 K CB -0.086 32.468 32.500 0.089 0.000 0.759 167 K HN 0.373 nan 8.250 nan 0.000 0.469 168 E N 0.835 121.078 120.200 0.071 0.000 2.394 168 E HA 0.095 4.446 4.350 0.001 0.000 0.191 168 E C -0.074 176.557 176.600 0.052 0.000 1.044 168 E CA -0.287 56.144 56.400 0.051 0.000 0.939 168 E CB 0.312 30.036 29.700 0.040 0.000 1.089 168 E HN 0.343 nan 8.360 nan 0.000 0.456 169 N N 0.702 119.442 118.700 0.066 0.000 2.203 169 N HA 0.051 4.791 4.740 0.001 0.000 0.207 169 N C -0.469 175.068 175.510 0.046 0.000 1.130 169 N CA 0.028 53.115 53.050 0.061 0.000 0.861 169 N CB 0.418 38.956 38.487 0.084 0.000 1.005 169 N HN 0.154 nan 8.380 nan 0.000 0.507 170 N N -0.513 118.205 118.700 0.029 0.000 2.725 170 N HA -0.169 4.572 4.740 0.001 0.000 0.249 170 N C -0.886 174.601 175.510 -0.039 0.000 1.103 170 N CA 0.373 53.424 53.050 0.002 0.000 0.707 170 N CB -1.693 36.796 38.487 0.003 0.000 1.043 170 N HN 0.245 nan 8.380 nan 0.000 0.553 171 c N 0.918 119.494 118.600 -0.040 0.000 2.593 171 c HA 0.635 5.205 4.570 0.001 0.000 0.409 171 c C 1.198 175.066 174.090 -0.371 0.000 1.304 171 c CA -0.444 55.770 56.329 -0.192 0.000 2.007 171 c CB -0.112 42.281 42.510 -0.196 0.000 2.614 171 c HN 0.470 nan 8.230 nan 0.000 0.585 172 A N 3.134 125.623 122.820 -0.552 0.000 2.355 172 A HA 0.822 5.142 4.320 0.001 0.000 0.317 172 A C -1.315 175.848 177.584 -0.701 0.000 1.094 172 A CA -0.353 51.411 52.037 -0.455 0.000 0.764 172 A CB 0.590 19.436 19.000 -0.258 0.000 1.230 172 A HN 0.806 nan 8.150 nan 0.000 0.448 173 Y N 0.132 120.373 120.300 -0.098 0.000 2.549 173 Y HA 0.488 5.038 4.550 0.001 0.000 0.339 173 Y C -0.023 175.774 175.900 -0.172 0.000 1.053 173 Y CA -0.759 57.233 58.100 -0.180 0.000 1.105 173 Y CB 1.760 40.244 38.460 0.041 0.000 1.258 173 Y HN 0.632 nan 8.280 nan 0.000 0.478 174 D N 1.165 121.513 120.400 -0.087 0.000 2.493 174 D HA 0.156 4.796 4.640 0.001 0.000 0.235 174 D C 0.170 176.473 176.300 0.007 0.000 1.117 174 D CA -0.068 53.910 54.000 -0.037 0.000 0.930 174 D CB 0.122 40.893 40.800 -0.049 0.000 1.010 174 D HN 0.506 nan 8.370 nan 0.000 0.514 175 N N 2.436 121.159 118.700 0.039 0.000 2.166 175 N HA -0.145 4.595 4.740 0.001 0.000 0.186 175 N C 0.867 176.369 175.510 -0.012 0.000 1.019 175 N CA 0.841 53.901 53.050 0.017 0.000 0.856 175 N CB 0.185 38.693 38.487 0.035 0.000 0.993 175 N HN 0.557 nan 8.380 nan 0.000 0.426 176 D N 0.315 120.705 120.400 -0.016 0.000 2.117 176 D HA -0.114 4.526 4.640 0.001 0.000 0.197 176 D C 1.883 178.160 176.300 -0.038 0.000 0.987 176 D CA 0.896 54.879 54.000 -0.028 0.000 0.829 176 D CB -0.232 40.550 40.800 -0.029 0.000 0.961 176 D HN 0.184 nan 8.370 nan 0.000 0.460 177 S N 0.436 116.105 115.700 -0.052 0.000 2.368 177 S HA -0.108 4.363 4.470 0.001 0.000 0.225 177 S C 2.261 176.835 174.600 -0.044 0.000 1.030 177 S CA 0.559 58.700 58.200 -0.097 0.000 0.999 177 S CB -0.308 62.765 63.200 -0.212 0.000 0.844 177 S HN 0.175 nan 8.310 nan 0.000 0.459 178 L N 0.735 121.973 121.223 0.025 0.000 2.046 178 L HA -0.114 4.226 4.340 0.001 0.000 0.208 178 L C 2.782 179.661 176.870 0.016 0.000 1.077 178 L CA 1.600 56.476 54.840 0.060 0.000 0.747 178 L CB -0.428 41.657 42.059 0.042 0.000 0.896 178 L HN 0.326 nan 8.230 nan 0.000 0.432 179 K N -0.729 119.661 120.400 -0.016 0.000 2.057 179 K HA -0.157 4.163 4.320 0.001 0.000 0.206 179 K C 2.384 178.977 176.600 -0.011 0.000 1.050 179 K CA 1.593 57.867 56.287 -0.022 0.000 0.935 179 K CB -0.223 32.255 32.500 -0.037 0.000 0.715 179 K HN 0.162 nan 8.250 nan 0.000 0.439 180 S N 1.121 116.809 115.700 -0.019 0.000 2.402 180 S HA -0.045 4.426 4.470 0.001 0.000 0.229 180 S C 1.918 176.514 174.600 -0.007 0.000 1.021 180 S CA 0.644 58.833 58.200 -0.018 0.000 0.974 180 S CB -0.182 62.999 63.200 -0.031 0.000 0.800 180 S HN 0.209 nan 8.310 nan 0.000 0.484 181 L N 1.062 122.284 121.223 -0.001 0.000 2.265 181 L HA -0.040 4.300 4.340 0.001 0.000 0.215 181 L C 2.264 179.161 176.870 0.045 0.000 1.117 181 L CA 0.730 55.584 54.840 0.023 0.000 0.782 181 L CB -0.521 41.569 42.059 0.051 0.000 0.914 181 L HN 0.375 nan 8.230 nan 0.000 0.441 182 L N -0.298 120.949 121.223 0.041 0.000 2.187 182 L HA -0.217 4.123 4.340 0.001 0.000 0.213 182 L C 2.607 179.498 176.870 0.036 0.000 1.100 182 L CA 1.873 56.741 54.840 0.046 0.000 0.765 182 L CB -0.842 41.240 42.059 0.039 0.000 0.904 182 L HN 0.475 nan 8.230 nan 0.000 0.437 183 T N -4.136 110.433 114.554 0.024 0.000 3.100 183 T HA 0.053 4.403 4.350 0.001 0.000 0.253 183 T C 0.993 175.705 174.700 0.021 0.000 1.118 183 T CA -0.071 62.040 62.100 0.018 0.000 1.058 183 T CB 0.190 69.063 68.868 0.009 0.000 0.953 183 T HN -0.030 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.417 120.400 0.029 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.030 0.000 0.838 184 K CB 0.000 32.517 32.500 0.029 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543