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 1koi_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 -0.000 0.000 0.831 2 c N 1.681 120.275 118.600 -0.010 0.000 2.358 2 c HA 0.779 5.350 4.570 0.001 0.000 0.342 2 c C 1.731 175.853 174.090 0.052 0.000 1.234 2 c CA 0.491 56.833 56.329 0.020 0.000 1.969 2 c CB 0.938 43.468 42.510 0.032 0.000 2.346 2 c HN 1.141 nan 8.230 nan 0.000 0.525 3 T N -1.798 112.793 114.554 0.061 0.000 3.016 3 T HA 0.198 4.549 4.350 0.001 0.000 0.271 3 T C 0.112 174.837 174.700 0.042 0.000 0.968 3 T CA -0.017 62.113 62.100 0.050 0.000 0.891 3 T CB 0.118 69.013 68.868 0.045 0.000 1.149 3 T HN 0.511 nan 8.240 nan 0.000 0.524 4 K N 2.793 123.215 120.400 0.036 0.000 2.221 4 K HA 0.468 4.788 4.320 0.001 0.000 0.258 4 K C -1.100 175.416 176.600 -0.139 0.000 0.944 4 K CA -0.633 55.630 56.287 -0.039 0.000 0.823 4 K CB 1.613 34.094 32.500 -0.033 0.000 1.113 4 K HN 0.088 nan 8.250 nan 0.000 0.431 5 N N 1.824 120.461 118.700 -0.105 0.000 2.645 5 N HA 0.159 4.900 4.740 0.001 0.000 0.233 5 N C -0.960 174.455 175.510 -0.159 0.000 1.058 5 N CA -0.263 52.716 53.050 -0.118 0.000 0.942 5 N CB 0.413 38.868 38.487 -0.054 0.000 1.210 5 N HN 0.602 nan 8.380 nan 0.000 0.512 6 A N 3.861 126.500 122.820 -0.301 0.000 2.477 6 A HA 0.295 4.615 4.320 0.001 0.000 0.246 6 A C 0.251 177.760 177.584 -0.125 0.000 1.078 6 A CA -0.215 51.681 52.037 -0.235 0.000 0.770 6 A CB 0.089 18.874 19.000 -0.358 0.000 1.011 6 A HN 0.595 nan 8.150 nan 0.000 0.494 7 I N 1.954 122.482 120.570 -0.070 0.000 2.342 7 I HA 0.359 4.530 4.170 0.001 0.000 0.291 7 I C 1.001 177.078 176.117 -0.066 0.000 1.010 7 I CA -0.228 61.038 61.300 -0.056 0.000 1.308 7 I CB 0.536 38.519 38.000 -0.029 0.000 1.400 7 I HN 0.728 nan 8.210 nan 0.000 0.488 8 A N 6.202 128.968 122.820 -0.091 0.000 2.386 8 A HA 0.158 4.478 4.320 0.001 0.000 0.248 8 A C 0.466 178.012 177.584 -0.063 0.000 1.082 8 A CA -0.352 51.605 52.037 -0.133 0.000 0.789 8 A CB 0.202 19.099 19.000 -0.172 0.000 1.025 8 A HN 0.789 nan 8.150 nan 0.000 0.490 9 Q N 0.947 120.709 119.800 -0.064 0.000 2.283 9 Q HA 0.050 4.390 4.340 0.001 0.000 0.301 9 Q C -0.352 175.704 176.000 0.093 0.000 1.063 9 Q CA 0.405 56.236 55.803 0.048 0.000 0.952 9 Q CB 0.197 28.993 28.738 0.097 0.000 1.166 9 Q HN 0.716 nan 8.270 nan 0.000 0.381 10 T N 3.477 118.084 114.554 0.087 0.000 2.902 10 T HA 0.228 4.578 4.350 0.001 0.000 0.301 10 T C 0.891 175.662 174.700 0.118 0.000 1.012 10 T CA 0.758 62.910 62.100 0.088 0.000 1.151 10 T CB 0.395 69.302 68.868 0.065 0.000 0.946 10 T HN 0.942 nan 8.240 nan 0.000 0.542 11 G N 2.941 111.812 108.800 0.120 0.000 2.160 11 G HA2 -0.264 3.696 3.960 0.001 0.000 0.251 11 G HA3 -0.264 3.696 3.960 0.001 0.000 0.251 11 G C 0.080 175.074 174.900 0.157 0.000 1.008 11 G CA -0.198 44.971 45.100 0.116 0.000 0.724 11 G HN 0.784 nan 8.290 nan 0.000 0.514 12 F N 1.375 121.353 119.950 0.046 0.000 2.623 12 F HA 0.327 4.855 4.527 0.001 0.000 0.383 12 F C 0.498 176.353 175.800 0.091 0.000 1.077 12 F CA -0.661 57.371 58.000 0.054 0.000 1.268 12 F CB 0.571 39.604 39.000 0.054 0.000 1.053 12 F HN 0.126 nan 8.300 nan 0.000 0.571 13 N N 6.255 124.623 118.700 -0.553 0.000 2.678 13 N HA 0.059 4.799 4.740 0.001 0.000 0.231 13 N C 0.779 175.835 175.510 -0.756 0.000 1.038 13 N CA -0.235 52.541 53.050 -0.456 0.000 0.932 13 N CB 0.681 39.060 38.487 -0.181 0.000 1.176 13 N HN 0.834 nan 8.380 nan 0.000 0.511 14 K N 1.973 122.001 120.400 -0.620 0.000 2.097 14 K HA -0.095 4.225 4.320 0.001 0.000 0.206 14 K C 0.289 176.972 176.600 0.139 0.000 1.049 14 K CA 1.126 57.291 56.287 -0.202 0.000 0.933 14 K CB 0.166 32.778 32.500 0.188 0.000 0.717 14 K HN 0.160 nan 8.250 nan 0.000 0.442 15 D N 1.362 121.791 120.400 0.049 0.000 2.144 15 D HA -0.079 4.562 4.640 0.001 0.000 0.200 15 D C 1.719 178.073 176.300 0.091 0.000 0.978 15 D CA 1.127 55.184 54.000 0.096 0.000 0.833 15 D CB 0.020 40.846 40.800 0.043 0.000 0.961 15 D HN 0.328 nan 8.370 nan 0.000 0.470 16 K N -0.392 120.030 120.400 0.038 0.000 2.057 16 K HA -0.149 4.172 4.320 0.001 0.000 0.206 16 K C 2.158 178.825 176.600 0.112 0.000 1.050 16 K CA 0.667 56.983 56.287 0.048 0.000 0.935 16 K CB -0.205 32.314 32.500 0.032 0.000 0.715 16 K HN 0.178 nan 8.250 nan 0.000 0.439 17 Y N 0.458 120.789 120.300 0.050 0.000 2.163 17 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 17 Y C 0.702 176.636 175.900 0.056 0.000 1.136 17 Y CA 1.324 59.510 58.100 0.144 0.000 1.147 17 Y CB 0.069 38.592 38.460 0.105 0.000 0.987 17 Y HN -0.138 nan 8.280 nan 0.000 0.509 18 F N 2.116 122.236 119.950 0.282 0.000 2.752 18 F HA 0.154 4.682 4.527 0.000 0.000 0.332 18 F C 0.821 176.647 175.800 0.043 0.000 1.188 18 F CA -0.422 57.672 58.000 0.156 0.000 1.296 18 F CB -0.594 38.512 39.000 0.177 0.000 1.526 18 F HN 0.246 nan 8.300 nan 0.000 0.576 19 N N -0.170 118.580 118.700 0.083 0.000 2.236 19 N HA 0.165 4.905 4.740 0.001 0.000 0.196 19 N C 1.489 176.988 175.510 -0.018 0.000 1.114 19 N CA 0.648 53.709 53.050 0.018 0.000 0.859 19 N CB 0.465 38.928 38.487 -0.040 0.000 0.982 19 N HN 0.446 nan 8.380 nan 0.000 0.493 20 G N -0.369 108.424 108.800 -0.012 0.000 2.195 20 G HA2 -0.271 3.690 3.960 0.001 0.000 0.246 20 G HA3 -0.271 3.690 3.960 0.001 0.000 0.246 20 G C -0.314 174.526 174.900 -0.099 0.000 0.984 20 G CA 0.283 45.364 45.100 -0.032 0.000 0.633 20 G HN 0.600 nan 8.290 nan 0.000 0.525 21 D N -0.403 119.885 120.400 -0.188 0.000 2.466 21 D HA 0.609 5.250 4.640 0.001 0.000 0.262 21 D C 0.638 176.720 176.300 -0.363 0.000 1.177 21 D CA -0.307 53.525 54.000 -0.280 0.000 1.035 21 D CB 1.491 42.080 40.800 -0.352 0.000 1.105 21 D HN 0.205 nan 8.370 nan 0.000 0.551 22 V N 1.054 120.704 119.914 -0.440 0.000 2.532 22 V HA 0.379 4.499 4.120 0.001 0.000 0.295 22 V C -0.650 175.016 176.094 -0.713 0.000 1.041 22 V CA -0.506 61.493 62.300 -0.503 0.000 0.926 22 V CB 1.266 32.775 31.823 -0.524 0.000 0.992 22 V HN 0.465 nan 8.190 nan 0.000 0.457 23 W N 2.939 123.932 121.300 -0.511 0.000 2.587 23 W HA 0.643 5.304 4.660 0.002 0.000 0.324 23 W C -0.970 175.230 176.519 -0.531 0.000 1.040 23 W CA -0.509 56.591 57.345 -0.408 0.000 1.222 23 W CB 1.421 30.750 29.460 -0.217 0.000 1.381 23 W HN 0.445 nan 8.180 nan 0.000 0.483 24 Y N 1.742 122.120 120.300 0.129 0.000 2.360 24 Y HA 0.464 5.014 4.550 0.001 0.000 0.337 24 Y C 0.305 176.278 175.900 0.121 0.000 1.039 24 Y CA -1.294 56.789 58.100 -0.028 0.000 1.109 24 Y CB 0.855 39.205 38.460 -0.184 0.000 1.201 24 Y HN -0.032 nan 8.280 nan 0.000 0.458 25 V N 3.090 123.164 119.914 0.267 0.000 2.439 25 V HA 0.029 4.150 4.120 0.001 0.000 0.271 25 V C 0.881 177.166 176.094 0.319 0.000 1.040 25 V CA 0.529 62.994 62.300 0.275 0.000 1.002 25 V CB 0.577 32.536 31.823 0.227 0.000 1.000 25 V HN 1.089 nan 8.190 nan 0.000 0.477 26 T N 0.454 115.193 114.554 0.309 0.000 3.040 26 T HA 0.191 4.541 4.350 0.001 0.000 0.252 26 T C 0.173 175.055 174.700 0.303 0.000 1.064 26 T CA 0.168 62.440 62.100 0.287 0.000 1.110 26 T CB 0.152 69.168 68.868 0.248 0.000 0.921 26 T HN 0.641 nan 8.240 nan 0.000 0.480 27 D N -0.072 120.541 120.400 0.355 0.000 2.736 27 D HA 0.549 5.190 4.640 0.001 0.000 0.223 27 D C -1.580 175.016 176.300 0.493 0.000 1.231 27 D CA -0.842 53.357 54.000 0.331 0.000 0.818 27 D CB 1.612 42.608 40.800 0.327 0.000 1.587 27 D HN 0.482 nan 8.370 nan 0.000 0.463 28 Y N -0.074 120.394 120.300 0.280 0.000 2.615 28 Y HA 0.840 5.391 4.550 0.000 0.000 0.341 28 Y C -2.078 173.659 175.900 -0.272 0.000 1.089 28 Y CA -1.500 56.665 58.100 0.108 0.000 1.049 28 Y CB 1.309 39.786 38.460 0.029 0.000 1.296 28 Y HN 0.398 nan 8.280 nan 0.000 0.470 29 L N 2.803 123.831 121.223 -0.325 0.000 2.528 29 L HA 0.476 4.816 4.340 0.001 0.000 0.267 29 L C -1.852 174.932 176.870 -0.144 0.000 0.961 29 L CA -0.286 54.242 54.840 -0.519 0.000 0.866 29 L CB 1.779 43.096 42.059 -1.237 0.000 1.248 29 L HN 0.874 nan 8.230 nan 0.000 0.404 30 D N 4.421 124.784 120.400 -0.061 0.000 2.233 30 D HA 0.281 4.921 4.640 0.001 0.000 0.240 30 D C 1.027 177.304 176.300 -0.039 0.000 1.074 30 D CA -0.282 53.689 54.000 -0.048 0.000 0.838 30 D CB 1.687 42.455 40.800 -0.053 0.000 1.124 30 D HN 0.683 nan 8.370 nan 0.000 0.475 31 L N 2.382 123.605 121.223 -0.000 0.000 2.275 31 L HA -0.048 4.292 4.340 0.001 0.000 0.215 31 L C 0.750 177.613 176.870 -0.012 0.000 1.119 31 L CA 0.924 55.773 54.840 0.015 0.000 0.790 31 L CB -0.084 42.018 42.059 0.072 0.000 0.919 31 L HN 0.332 nan 8.230 nan 0.000 0.443 32 E N 1.025 121.207 120.200 -0.031 0.000 2.136 32 E HA 0.098 4.448 4.350 0.001 0.000 0.246 32 E C -1.549 175.025 176.600 -0.042 0.000 1.017 32 E CA -1.615 54.763 56.400 -0.037 0.000 0.883 32 E CB 0.806 30.478 29.700 -0.046 0.000 1.199 32 E HN 0.127 nan 8.360 nan 0.000 0.447 33 P HA -0.139 nan 4.420 nan 0.000 0.222 33 P C 0.319 177.602 177.300 -0.028 0.000 1.147 33 P CA 0.918 63.998 63.100 -0.033 0.000 0.790 33 P CB 0.414 32.093 31.700 -0.036 0.000 0.780 34 D N -0.195 120.186 120.400 -0.032 0.000 2.363 34 D HA -0.066 4.575 4.640 0.001 0.000 0.226 34 D C 1.090 177.364 176.300 -0.044 0.000 1.020 34 D CA 0.590 54.572 54.000 -0.030 0.000 0.892 34 D CB -0.422 40.362 40.800 -0.026 0.000 0.900 34 D HN 0.134 nan 8.370 nan 0.000 0.531 35 D N 0.023 120.387 120.400 -0.059 0.000 2.269 35 D HA -0.053 4.587 4.640 0.001 0.000 0.208 35 D C 0.969 177.202 176.300 -0.111 0.000 0.963 35 D CA 0.491 54.441 54.000 -0.083 0.000 0.864 35 D CB 0.493 41.233 40.800 -0.099 0.000 0.936 35 D HN 0.180 nan 8.370 nan 0.000 0.505 36 V N -2.864 116.984 119.914 -0.109 0.000 2.962 36 V HA 0.639 4.759 4.120 0.001 0.000 0.313 36 V C -2.760 173.283 176.094 -0.085 0.000 1.099 36 V CA -2.232 59.961 62.300 -0.178 0.000 0.971 36 V CB 1.904 33.544 31.823 -0.305 0.000 1.028 36 V HN -0.315 nan 8.190 nan 0.000 0.430 37 P HA 0.342 nan 4.420 nan 0.000 0.271 37 P C 0.095 177.477 177.300 0.137 0.000 1.244 37 P CA -0.248 62.881 63.100 0.048 0.000 0.793 37 P CB 0.518 32.299 31.700 0.135 0.000 0.984 38 K N -0.100 120.380 120.400 0.133 0.000 2.400 38 K HA 0.077 4.397 4.320 0.001 0.000 0.194 38 K C 0.175 176.889 176.600 0.189 0.000 1.033 38 K CA 0.619 56.991 56.287 0.142 0.000 1.021 38 K CB 0.222 32.757 32.500 0.059 0.000 0.808 38 K HN 0.248 nan 8.250 nan 0.000 0.505 39 R N 0.093 120.716 120.500 0.206 0.000 2.513 39 R HA 0.392 4.732 4.340 0.001 0.000 0.301 39 R C -1.447 175.018 176.300 0.276 0.000 0.968 39 R CA -0.754 55.467 56.100 0.202 0.000 0.872 39 R CB 0.870 31.227 30.300 0.095 0.000 1.177 39 R HN -0.030 nan 8.270 nan 0.000 0.444 40 Y N -0.207 120.151 120.300 0.097 0.000 2.641 40 Y HA 0.428 4.979 4.550 0.001 0.000 0.333 40 Y C -1.225 174.703 175.900 0.047 0.000 1.174 40 Y CA -0.558 57.538 58.100 -0.007 0.000 1.057 40 Y CB 1.909 40.276 38.460 -0.155 0.000 1.322 40 Y HN 0.618 nan 8.280 nan 0.000 0.457 41 c N 2.678 121.140 118.600 -0.230 0.000 2.698 41 c HA 1.011 5.581 4.570 0.001 0.000 0.309 41 c C -0.761 173.324 174.090 -0.009 0.000 1.186 41 c CA -0.501 55.853 56.329 0.042 0.000 1.474 41 c CB 0.937 43.483 42.510 0.059 0.000 2.020 41 c HN 0.866 nan 8.230 nan 0.000 0.474 42 A N 1.455 124.404 122.820 0.216 0.000 2.589 42 A HA 1.020 5.340 4.320 0.001 0.000 0.296 42 A C -1.093 176.631 177.584 0.233 0.000 1.062 42 A CA 0.143 52.215 52.037 0.059 0.000 0.686 42 A CB 1.337 20.235 19.000 -0.169 0.000 1.282 42 A HN 2.006 nan 8.150 nan 0.000 0.404 43 A N 0.142 123.064 122.820 0.170 0.000 2.602 43 A HA 0.936 5.257 4.320 0.001 0.000 0.290 43 A C -1.480 176.127 177.584 0.040 0.000 1.114 43 A CA -0.072 52.007 52.037 0.069 0.000 0.683 43 A CB 1.108 20.078 19.000 -0.049 0.000 1.281 43 A HN 2.403 nan 8.150 nan 0.000 0.416 44 L N -2.785 118.433 121.223 -0.008 0.000 2.469 44 L HA 1.034 5.374 4.340 0.001 0.000 0.256 44 L C -0.344 176.523 176.870 -0.006 0.000 1.006 44 L CA -0.549 54.313 54.840 0.036 0.000 0.832 44 L CB 1.432 43.531 42.059 0.067 0.000 1.421 44 L HN 1.537 nan 8.230 nan 0.000 0.410 45 A N 0.685 123.517 122.820 0.021 0.000 2.337 45 A HA 1.031 5.352 4.320 0.001 0.000 0.331 45 A C -0.490 177.126 177.584 0.054 0.000 1.137 45 A CA -0.093 51.939 52.037 -0.008 0.000 0.807 45 A CB 1.419 20.406 19.000 -0.021 0.000 1.250 45 A HN 1.748 nan 8.150 nan 0.000 0.468 46 A N 0.519 123.366 122.820 0.044 0.000 2.408 46 A HA 0.888 5.208 4.320 0.001 0.000 0.295 46 A C -0.150 177.558 177.584 0.207 0.000 1.040 46 A CA 0.126 52.254 52.037 0.152 0.000 0.707 46 A CB 1.325 20.316 19.000 -0.015 0.000 1.235 46 A HN 2.424 nan 8.150 nan 0.000 0.418 47 G N -0.105 108.890 108.800 0.326 0.000 2.466 47 G HA2 0.557 4.517 3.960 0.001 0.000 0.291 47 G HA3 0.557 4.517 3.960 0.001 0.000 0.291 47 G C -1.007 173.975 174.900 0.138 0.000 1.460 47 G CA -0.354 44.884 45.100 0.230 0.000 0.791 47 G HN 0.737 nan 8.290 nan 0.000 0.505 48 T N 0.676 115.276 114.554 0.077 0.000 2.767 48 T HA 0.650 5.000 4.350 0.001 0.000 0.288 48 T C 0.155 174.865 174.700 0.017 0.000 0.963 48 T CA 0.388 62.496 62.100 0.012 0.000 1.019 48 T CB 1.353 70.219 68.868 -0.003 0.000 0.923 48 T HN 1.281 nan 8.240 nan 0.000 0.468 49 A N 2.649 125.473 122.820 0.007 0.000 2.340 49 A HA 0.660 4.980 4.320 0.001 0.000 0.297 49 A C 0.655 178.240 177.584 0.002 0.000 1.195 49 A CA -0.695 51.347 52.037 0.009 0.000 0.769 49 A CB 0.705 19.714 19.000 0.014 0.000 1.163 49 A HN 0.968 nan 8.150 nan 0.000 0.472 50 S N 1.808 117.510 115.700 0.002 0.000 3.559 50 S HA -0.092 4.379 4.470 0.001 0.000 0.369 50 S C 1.540 176.138 174.600 -0.003 0.000 0.987 50 S CA 1.809 60.009 58.200 -0.000 0.000 1.187 50 S CB -1.313 61.888 63.200 0.001 0.000 0.914 50 S HN 2.948 nan 8.310 nan 0.000 0.480 51 G N -0.255 108.542 108.800 -0.006 0.000 2.205 51 G HA2 -0.272 3.689 3.960 0.001 0.000 0.261 51 G HA3 -0.272 3.689 3.960 0.001 0.000 0.261 51 G C -0.177 174.711 174.900 -0.020 0.000 0.980 51 G CA 0.654 45.748 45.100 -0.010 0.000 0.632 51 G HN 0.697 nan 8.290 nan 0.000 0.533 52 K N 0.089 120.476 120.400 -0.021 0.000 2.185 52 K HA 0.616 4.936 4.320 0.001 0.000 0.269 52 K C -0.184 176.382 176.600 -0.056 0.000 0.987 52 K CA -1.162 55.106 56.287 -0.032 0.000 0.865 52 K CB 2.172 34.662 32.500 -0.017 0.000 1.090 52 K HN 0.187 nan 8.250 nan 0.000 0.450 53 L N 3.626 124.787 121.223 -0.104 0.000 2.361 53 L HA 0.149 4.490 4.340 0.001 0.000 0.278 53 L C -0.368 176.425 176.870 -0.127 0.000 1.113 53 L CA 0.791 55.509 54.840 -0.203 0.000 0.849 53 L CB 0.134 41.979 42.059 -0.357 0.000 1.155 53 L HN 0.323 nan 8.230 nan 0.000 0.452 54 K N 4.640 125.008 120.400 -0.053 0.000 2.435 54 K HA 0.565 4.886 4.320 0.001 0.000 0.251 54 K C -1.100 175.569 176.600 0.115 0.000 0.954 54 K CA -0.707 55.598 56.287 0.031 0.000 0.820 54 K CB 2.235 34.765 32.500 0.049 0.000 1.292 54 K HN 0.551 nan 8.250 nan 0.000 0.436 55 E N 0.351 120.622 120.200 0.119 0.000 2.312 55 E HA 0.644 4.995 4.350 0.001 0.000 0.267 55 E C -1.258 175.429 176.600 0.146 0.000 0.894 55 E CA -1.078 55.404 56.400 0.135 0.000 0.773 55 E CB 2.428 32.188 29.700 0.101 0.000 1.241 55 E HN 0.605 nan 8.360 nan 0.000 0.432 56 A N 3.014 125.915 122.820 0.136 0.000 2.330 56 A HA 0.653 4.973 4.320 0.001 0.000 0.313 56 A C -0.962 176.727 177.584 0.176 0.000 1.124 56 A CA -0.575 51.563 52.037 0.167 0.000 0.774 56 A CB 0.462 19.550 19.000 0.147 0.000 1.198 56 A HN 0.492 nan 8.150 nan 0.000 0.465 57 L N 1.615 122.970 121.223 0.220 0.000 2.330 57 L HA 0.617 4.957 4.340 0.001 0.000 0.271 57 L C -0.909 176.099 176.870 0.230 0.000 1.013 57 L CA -0.889 54.058 54.840 0.179 0.000 0.816 57 L CB 1.818 43.967 42.059 0.151 0.000 1.287 57 L HN 0.774 nan 8.230 nan 0.000 0.435 58 Y N 0.893 121.146 120.300 -0.078 0.000 2.421 58 Y HA 0.530 5.081 4.550 0.001 0.000 0.339 58 Y C -1.182 174.508 175.900 -0.352 0.000 0.996 58 Y CA -0.701 57.205 58.100 -0.323 0.000 1.046 58 Y CB 1.319 39.600 38.460 -0.298 0.000 1.226 58 Y HN 0.517 nan 8.280 nan 0.000 0.445 59 H N 4.879 123.205 119.070 -1.240 0.000 2.600 59 H HA 0.513 5.069 4.556 0.001 0.000 0.357 59 H C -1.946 172.546 175.328 -1.393 0.000 1.106 59 H CA -0.749 54.591 56.048 -1.180 0.000 1.193 59 H CB 1.846 30.742 29.762 -1.443 0.000 1.594 59 H HN 0.614 nan 8.280 nan 0.000 0.526 60 Y N 1.808 121.390 120.300 -1.197 0.000 2.358 60 Y HA 0.198 4.748 4.550 0.001 0.000 0.324 60 Y C -1.595 173.684 175.900 -1.036 0.000 1.123 60 Y CA -0.971 56.572 58.100 -0.929 0.000 1.067 60 Y CB 1.532 39.576 38.460 -0.694 0.000 1.230 60 Y HN 0.645 nan 8.280 nan 0.000 0.429 61 D N 8.538 128.233 120.400 -1.175 0.000 2.347 61 D HA 0.260 4.900 4.640 0.001 0.000 0.235 61 D C -1.988 173.729 176.300 -0.971 0.000 1.149 61 D CA -2.174 51.283 54.000 -0.905 0.000 0.850 61 D CB 2.133 42.711 40.800 -0.369 0.000 1.061 61 D HN 0.392 nan 8.370 nan 0.000 0.487 62 P HA -0.059 nan 4.420 nan 0.000 0.233 62 P C 0.881 178.042 177.300 -0.232 0.000 1.167 62 P CA 0.431 63.289 63.100 -0.403 0.000 0.770 62 P CB 0.736 32.390 31.700 -0.078 0.000 0.837 63 K N -0.110 120.170 120.400 -0.200 0.000 2.099 63 K HA 0.026 4.346 4.320 0.001 0.000 0.203 63 K C 2.123 178.651 176.600 -0.120 0.000 1.047 63 K CA 1.912 58.133 56.287 -0.110 0.000 0.963 63 K CB -1.128 31.336 32.500 -0.059 0.000 0.759 63 K HN 0.248 nan 8.250 nan 0.000 0.451 64 T N -1.334 113.123 114.554 -0.161 0.000 3.054 64 T HA 0.001 4.352 4.350 0.001 0.000 0.259 64 T C 0.765 175.379 174.700 -0.142 0.000 1.092 64 T CA 0.280 62.309 62.100 -0.118 0.000 1.121 64 T CB 0.075 68.893 68.868 -0.083 0.000 0.912 64 T HN 0.268 nan 8.240 nan 0.000 0.489 65 Q N 0.114 119.735 119.800 -0.297 0.000 2.374 65 Q HA -0.170 4.171 4.340 0.001 0.000 0.218 65 Q C -0.533 175.375 176.000 -0.153 0.000 0.691 65 Q CA 0.852 56.496 55.803 -0.266 0.000 1.340 65 Q CB -2.103 26.651 28.738 0.026 0.000 1.498 65 Q HN 0.630 nan 8.270 nan 0.000 0.739 66 D N 1.233 121.533 120.400 -0.166 0.000 2.472 66 D HA 0.092 4.732 4.640 0.001 0.000 0.248 66 D C -0.611 175.682 176.300 -0.011 0.000 1.174 66 D CA 1.142 55.133 54.000 -0.015 0.000 0.883 66 D CB 0.621 41.443 40.800 0.036 0.000 1.149 66 D HN 0.055 nan 8.370 nan 0.000 0.488 67 T N 4.444 119.092 114.554 0.156 0.000 2.881 67 T HA 0.620 4.970 4.350 0.001 0.000 0.290 67 T C -0.764 174.069 174.700 0.221 0.000 1.000 67 T CA -0.673 61.494 62.100 0.111 0.000 0.978 67 T CB 0.525 69.545 68.868 0.253 0.000 0.997 67 T HN 0.307 nan 8.240 nan 0.000 0.443 68 F N 0.242 120.153 119.950 -0.064 0.000 2.641 68 F HA 0.769 5.296 4.527 0.001 0.000 0.308 68 F C -1.903 173.886 175.800 -0.018 0.000 1.105 68 F CA -1.707 56.311 58.000 0.031 0.000 0.964 68 F CB 0.828 39.829 39.000 0.002 0.000 1.294 68 F HN 0.411 nan 8.300 nan 0.000 0.442 69 Y N 0.327 120.811 120.300 0.308 0.000 2.487 69 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 69 Y C -0.770 175.298 175.900 0.279 0.000 1.076 69 Y CA -0.542 57.722 58.100 0.274 0.000 1.115 69 Y CB 2.057 40.659 38.460 0.236 0.000 1.235 69 Y HN 0.656 nan 8.280 nan 0.000 0.468 70 D N 0.021 120.670 120.400 0.416 0.000 2.756 70 D HA 0.600 5.240 4.640 0.001 0.000 0.226 70 D C -1.583 174.898 176.300 0.301 0.000 1.186 70 D CA -0.514 53.693 54.000 0.344 0.000 0.845 70 D CB 2.468 43.453 40.800 0.307 0.000 1.610 70 D HN 0.132 nan 8.370 nan 0.000 0.465 71 V N 1.455 121.533 119.914 0.272 0.000 2.448 71 V HA 0.638 4.758 4.120 0.001 0.000 0.295 71 V C -0.525 175.714 176.094 0.242 0.000 1.025 71 V CA -0.422 62.009 62.300 0.218 0.000 0.859 71 V CB 1.707 33.624 31.823 0.157 0.000 0.988 71 V HN 0.576 nan 8.190 nan 0.000 0.431 72 S N 3.562 119.394 115.700 0.220 0.000 2.500 72 S HA 0.544 5.014 4.470 0.001 0.000 0.301 72 S C -0.711 173.952 174.600 0.105 0.000 1.092 72 S CA -0.791 57.536 58.200 0.212 0.000 1.030 72 S CB 1.693 65.069 63.200 0.294 0.000 1.031 72 S HN 0.779 nan 8.310 nan 0.000 0.483 73 E N 1.722 121.960 120.200 0.064 0.000 2.156 73 E HA 0.421 4.772 4.350 0.001 0.000 0.279 73 E C -1.263 175.328 176.600 -0.015 0.000 0.965 73 E CA -0.676 55.733 56.400 0.016 0.000 0.789 73 E CB 1.039 30.747 29.700 0.014 0.000 1.098 73 E HN 0.217 nan 8.360 nan 0.000 0.397 74 L N 3.312 124.508 121.223 -0.044 0.000 2.309 74 L HA 0.234 4.575 4.340 0.001 0.000 0.282 74 L C -0.108 176.769 176.870 0.012 0.000 1.036 74 L CA -0.466 54.352 54.840 -0.038 0.000 0.806 74 L CB 1.209 43.185 42.059 -0.139 0.000 1.220 74 L HN 0.384 nan 8.230 nan 0.000 0.429 75 Q N 1.908 121.751 119.800 0.071 0.000 2.266 75 Q HA 0.549 4.889 4.340 0.001 0.000 0.261 75 Q C -0.902 175.210 176.000 0.186 0.000 0.985 75 Q CA -0.765 55.088 55.803 0.083 0.000 0.873 75 Q CB 2.489 31.243 28.738 0.026 0.000 1.306 75 Q HN 0.304 nan 8.270 nan 0.000 0.447 76 V N 3.056 123.057 119.914 0.145 0.000 2.432 76 V HA 0.099 4.220 4.120 0.001 0.000 0.275 76 V C 0.959 177.047 176.094 -0.010 0.000 1.043 76 V CA -0.212 62.151 62.300 0.105 0.000 0.925 76 V CB 1.182 33.068 31.823 0.106 0.000 0.985 76 V HN 0.682 nan 8.190 nan 0.000 0.466 77 E N 2.498 122.641 120.200 -0.095 0.000 2.201 77 E HA 0.137 4.487 4.350 0.001 0.000 0.193 77 E C 0.696 177.240 176.600 -0.094 0.000 0.957 77 E CA 0.803 57.153 56.400 -0.083 0.000 0.858 77 E CB 0.591 30.245 29.700 -0.077 0.000 0.816 77 E HN 0.825 nan 8.360 nan 0.000 0.475 78 S N -0.628 114.978 115.700 -0.157 0.000 2.655 78 S HA 0.325 4.796 4.470 0.001 0.000 0.266 78 S C -1.028 173.483 174.600 -0.148 0.000 1.149 78 S CA -1.025 57.110 58.200 -0.109 0.000 0.818 78 S CB 0.964 64.115 63.200 -0.081 0.000 1.130 78 S HN 0.029 nan 8.310 nan 0.000 0.476 79 L N 2.175 123.374 121.223 -0.040 0.000 2.462 79 L HA 0.560 4.901 4.340 0.001 0.000 0.272 79 L C 1.384 178.244 176.870 -0.017 0.000 1.166 79 L CA 2.255 57.133 54.840 0.064 0.000 0.880 79 L CB -0.365 41.786 42.059 0.154 0.000 1.142 79 L HN 1.717 nan 8.230 nan 0.000 0.473 80 G N 3.187 111.974 108.800 -0.021 0.000 2.179 80 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 80 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 80 G C 0.355 174.967 174.900 -0.480 0.000 0.977 80 G CA 0.455 45.322 45.100 -0.388 0.000 0.641 80 G HN 0.739 nan 8.290 nan 0.000 0.533 81 K N -0.148 119.799 120.400 -0.754 0.000 2.507 81 K HA 0.678 4.998 4.320 0.001 0.000 0.252 81 K C -1.133 175.033 176.600 -0.724 0.000 0.943 81 K CA -0.866 55.119 56.287 -0.503 0.000 0.808 81 K CB 1.075 33.421 32.500 -0.256 0.000 1.142 81 K HN 0.135 nan 8.250 nan 0.000 0.426 82 Y N 0.227 120.619 120.300 0.154 0.000 2.576 82 Y HA 0.409 4.960 4.550 0.002 0.000 0.346 82 Y C -0.148 175.831 175.900 0.131 0.000 1.018 82 Y CA -0.920 57.266 58.100 0.144 0.000 1.050 82 Y CB 2.606 41.188 38.460 0.203 0.000 1.280 82 Y HN 0.332 nan 8.280 nan 0.000 0.474 83 T N 1.866 116.542 114.554 0.205 0.000 2.792 83 T HA 0.776 5.126 4.350 0.001 0.000 0.280 83 T C -0.780 173.939 174.700 0.031 0.000 0.990 83 T CA -0.697 61.478 62.100 0.126 0.000 0.960 83 T CB 0.973 69.866 68.868 0.041 0.000 0.939 83 T HN 0.734 nan 8.240 nan 0.000 0.439 84 A N 3.780 126.528 122.820 -0.121 0.000 2.343 84 A HA 0.724 5.044 4.320 0.001 0.000 0.316 84 A C 0.232 177.749 177.584 -0.112 0.000 1.104 84 A CA -1.023 50.840 52.037 -0.290 0.000 0.768 84 A CB 0.669 19.099 19.000 -0.949 0.000 1.213 84 A HN 0.846 nan 8.150 nan 0.000 0.456 85 N N 0.234 118.936 118.700 0.004 0.000 2.327 85 N HA 0.690 5.431 4.740 0.001 0.000 0.257 85 N C -0.599 175.079 175.510 0.281 0.000 1.281 85 N CA -0.176 52.917 53.050 0.072 0.000 0.942 85 N CB 0.131 38.614 38.487 -0.006 0.000 1.199 85 N HN 0.752 nan 8.380 nan 0.000 0.532 86 F N -4.569 115.471 119.950 0.149 0.000 2.650 86 F HA 0.533 5.060 4.527 0.000 0.000 0.310 86 F C -1.279 174.602 175.800 0.136 0.000 1.112 86 F CA -1.254 56.858 58.000 0.187 0.000 0.986 86 F CB 1.345 40.516 39.000 0.286 0.000 1.285 86 F HN 0.646 nan 8.300 nan 0.000 0.440 87 K N 2.078 122.664 120.400 0.310 0.000 2.345 87 K HA 0.485 4.805 4.320 0.001 0.000 0.255 87 K C -1.330 175.445 176.600 0.291 0.000 0.934 87 K CA -0.990 55.428 56.287 0.219 0.000 0.801 87 K CB 2.811 35.387 32.500 0.126 0.000 1.137 87 K HN 0.814 nan 8.250 nan 0.000 0.424 88 K N 2.787 123.348 120.400 0.268 0.000 2.322 88 K HA 0.170 4.490 4.320 0.001 0.000 0.283 88 K C -0.365 176.357 176.600 0.204 0.000 1.042 88 K CA -0.561 55.879 56.287 0.254 0.000 0.958 88 K CB 0.830 33.447 32.500 0.195 0.000 0.984 88 K HN 0.631 nan 8.250 nan 0.000 0.473 89 V N 0.287 120.342 119.914 0.234 0.000 3.130 89 V HA 0.413 4.533 4.120 0.001 0.000 0.310 89 V C -0.633 175.578 176.094 0.194 0.000 1.158 89 V CA -1.169 61.237 62.300 0.177 0.000 1.029 89 V CB 1.595 33.504 31.823 0.143 0.000 1.057 89 V HN 0.939 nan 8.190 nan 0.000 0.436 90 D N 1.272 121.742 120.400 0.115 0.000 2.393 90 D HA 0.125 4.766 4.640 0.001 0.000 0.246 90 D C 1.031 177.276 176.300 -0.091 0.000 1.275 90 D CA 0.081 54.130 54.000 0.081 0.000 0.979 90 D CB 0.621 41.452 40.800 0.052 0.000 1.101 90 D HN 0.860 nan 8.370 nan 0.000 0.505 91 K N -0.773 119.461 120.400 -0.276 0.000 2.362 91 K HA -0.075 4.245 4.320 0.001 0.000 0.200 91 K C 0.535 176.932 176.600 -0.338 0.000 1.046 91 K CA 0.828 56.711 56.287 -0.674 0.000 0.952 91 K CB -0.260 31.870 32.500 -0.617 0.000 0.753 91 K HN 0.152 nan 8.250 nan 0.000 0.466 92 N N 0.364 118.964 118.700 -0.166 0.000 2.270 92 N HA 0.071 4.811 4.740 0.001 0.000 0.198 92 N C 0.572 176.050 175.510 -0.054 0.000 1.117 92 N CA 0.844 53.838 53.050 -0.094 0.000 0.845 92 N CB 1.189 39.642 38.487 -0.056 0.000 0.980 92 N HN 0.551 nan 8.380 nan 0.000 0.486 93 G N 0.728 109.502 108.800 -0.042 0.000 2.157 93 G HA2 -0.245 3.715 3.960 0.001 0.000 0.248 93 G HA3 -0.245 3.715 3.960 0.001 0.000 0.248 93 G C -0.165 174.750 174.900 0.025 0.000 0.979 93 G CA -0.459 44.644 45.100 0.005 0.000 0.650 93 G HN 0.273 nan 8.290 nan 0.000 0.529 94 N N 0.526 119.238 118.700 0.021 0.000 2.497 94 N HA 0.330 5.071 4.740 0.001 0.000 0.268 94 N C 0.501 176.042 175.510 0.051 0.000 1.171 94 N CA 0.011 53.080 53.050 0.031 0.000 0.948 94 N CB 1.840 40.342 38.487 0.024 0.000 1.069 94 N HN 0.100 nan 8.380 nan 0.000 0.460 95 V N 3.427 123.371 119.914 0.051 0.000 2.508 95 V HA 0.021 4.142 4.120 0.001 0.000 0.281 95 V C 1.481 177.613 176.094 0.063 0.000 1.041 95 V CA 0.251 62.589 62.300 0.063 0.000 1.016 95 V CB 0.743 32.598 31.823 0.052 0.000 0.984 95 V HN 0.636 nan 8.190 nan 0.000 0.478 96 K N 3.332 123.780 120.400 0.080 0.000 2.244 96 K HA 0.264 4.584 4.320 0.001 0.000 0.200 96 K C -0.263 176.375 176.600 0.062 0.000 1.052 96 K CA 0.572 56.903 56.287 0.073 0.000 0.980 96 K CB 0.695 33.251 32.500 0.093 0.000 0.838 96 K HN 0.489 nan 8.250 nan 0.000 0.481 97 V N 1.590 121.549 119.914 0.075 0.000 2.524 97 V HA 0.366 4.487 4.120 0.001 0.000 0.297 97 V C -0.545 175.583 176.094 0.056 0.000 1.035 97 V CA -1.226 61.109 62.300 0.058 0.000 0.867 97 V CB 1.318 33.179 31.823 0.063 0.000 1.004 97 V HN 0.230 nan 8.190 nan 0.000 0.426 98 A N 4.091 126.928 122.820 0.028 0.000 2.386 98 A HA 0.584 4.905 4.320 0.001 0.000 0.246 98 A C 0.375 177.950 177.584 -0.015 0.000 1.089 98 A CA -0.196 51.851 52.037 0.016 0.000 0.790 98 A CB 0.383 19.387 19.000 0.005 0.000 1.042 98 A HN 0.841 nan 8.150 nan 0.000 0.497 99 V N 1.365 121.266 119.914 -0.022 0.000 2.644 99 V HA 0.179 4.300 4.120 0.001 0.000 0.305 99 V C 0.598 176.642 176.094 -0.084 0.000 1.053 99 V CA 1.089 63.346 62.300 -0.071 0.000 1.186 99 V CB 0.166 31.965 31.823 -0.040 0.000 0.895 99 V HN 0.897 nan 8.190 nan 0.000 0.490 100 T N 4.383 118.855 114.554 -0.137 0.000 2.928 100 T HA 0.575 4.926 4.350 0.001 0.000 0.296 100 T C -0.013 174.627 174.700 -0.099 0.000 1.000 100 T CA -0.087 61.950 62.100 -0.104 0.000 0.989 100 T CB 1.567 70.372 68.868 -0.104 0.000 1.005 100 T HN 1.004 nan 8.240 nan 0.000 0.442 101 A N 1.643 124.428 122.820 -0.058 0.000 2.566 101 A HA 0.485 4.805 4.320 0.001 0.000 0.245 101 A C 1.600 179.178 177.584 -0.011 0.000 1.056 101 A CA 0.893 52.907 52.037 -0.040 0.000 0.757 101 A CB -0.912 18.069 19.000 -0.032 0.000 0.979 101 A HN 1.880 nan 8.150 nan 0.000 0.508 102 G N 2.139 110.962 108.800 0.038 0.000 2.194 102 G HA2 -0.218 3.742 3.960 0.001 0.000 0.236 102 G HA3 -0.218 3.742 3.960 0.001 0.000 0.236 102 G C 0.063 175.066 174.900 0.172 0.000 0.987 102 G CA 0.217 45.397 45.100 0.133 0.000 0.635 102 G HN 0.828 nan 8.290 nan 0.000 0.520 103 N N 0.896 119.603 118.700 0.012 0.000 2.558 103 N HA 0.618 5.358 4.740 0.001 0.000 0.233 103 N C -0.500 174.906 175.510 -0.173 0.000 1.038 103 N CA -0.087 52.833 53.050 -0.215 0.000 0.934 103 N CB 0.440 38.512 38.487 -0.691 0.000 1.175 103 N HN 0.736 nan 8.380 nan 0.000 0.512 104 Y N 0.047 120.467 120.300 0.201 0.000 2.638 104 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 104 Y C -1.649 174.606 175.900 0.592 0.000 1.155 104 Y CA -1.639 56.650 58.100 0.316 0.000 1.046 104 Y CB 0.759 39.264 38.460 0.074 0.000 1.303 104 Y HN 0.283 nan 8.280 nan 0.000 0.460 105 Y N -0.779 119.775 120.300 0.424 0.000 2.512 105 Y HA 0.772 5.322 4.550 0.001 0.000 0.348 105 Y C -0.368 175.783 175.900 0.417 0.000 0.990 105 Y CA -1.088 57.175 58.100 0.272 0.000 1.033 105 Y CB 1.326 39.901 38.460 0.191 0.000 1.259 105 Y HN 0.887 nan 8.280 nan 0.000 0.461 106 T N -0.038 114.814 114.554 0.497 0.000 2.913 106 T HA 0.604 4.954 4.350 0.001 0.000 0.287 106 T C -1.233 173.796 174.700 0.548 0.000 1.008 106 T CA -0.300 62.061 62.100 0.435 0.000 1.067 106 T CB 1.108 70.197 68.868 0.367 0.000 0.996 106 T HN 0.701 nan 8.240 nan 0.000 0.513 107 F N 1.033 121.173 119.950 0.317 0.000 2.653 107 F HA 0.481 5.008 4.527 0.001 0.000 0.327 107 F C -0.904 175.041 175.800 0.241 0.000 1.195 107 F CA -0.360 57.837 58.000 0.329 0.000 0.993 107 F CB 1.947 41.216 39.000 0.449 0.000 1.259 107 F HN 0.786 nan 8.300 nan 0.000 0.478 108 T N 5.559 119.987 114.554 -0.210 0.000 2.812 108 T HA 0.447 4.797 4.350 0.001 0.000 0.282 108 T C -0.978 173.456 174.700 -0.443 0.000 0.990 108 T CA -0.586 61.385 62.100 -0.216 0.000 0.960 108 T CB 1.697 70.493 68.868 -0.121 0.000 0.948 108 T HN 0.271 nan 8.240 nan 0.000 0.438 109 V N 5.459 125.071 119.914 -0.504 0.000 2.339 109 V HA 0.170 4.291 4.120 0.001 0.000 0.261 109 V C 1.096 176.934 176.094 -0.427 0.000 1.058 109 V CA -0.143 61.774 62.300 -0.638 0.000 0.897 109 V CB 0.292 31.468 31.823 -1.078 0.000 1.052 109 V HN 0.962 nan 8.190 nan 0.000 0.480 110 M N 3.980 123.451 119.600 -0.214 0.000 2.388 110 M HA 0.147 4.628 4.480 0.001 0.000 0.265 110 M C 0.205 176.533 176.300 0.048 0.000 1.088 110 M CA 1.311 56.575 55.300 -0.060 0.000 1.134 110 M CB 0.221 32.846 32.600 0.042 0.000 1.384 110 M HN 0.678 nan 8.290 nan 0.000 0.447 111 Y N -0.485 119.762 120.300 -0.088 0.000 2.521 111 Y HA 0.624 5.175 4.550 0.000 0.000 0.328 111 Y C -2.101 173.803 175.900 0.007 0.000 1.151 111 Y CA -1.480 56.610 58.100 -0.016 0.000 1.054 111 Y CB 1.056 39.508 38.460 -0.014 0.000 1.338 111 Y HN -0.100 nan 8.280 nan 0.000 0.453 112 A N 4.303 126.512 122.820 -1.018 0.000 2.589 112 A HA 0.699 5.020 4.320 0.001 0.000 0.296 112 A C -1.826 175.407 177.584 -0.585 0.000 1.062 112 A CA -0.128 51.453 52.037 -0.760 0.000 0.686 112 A CB 1.486 20.456 19.000 -0.050 0.000 1.282 112 A HN 0.931 nan 8.150 nan 0.000 0.404 113 D N -0.695 119.551 120.400 -0.256 0.000 2.837 113 D HA 0.330 4.970 4.640 0.001 0.000 0.294 113 D C -0.176 176.224 176.300 0.166 0.000 1.158 113 D CA -0.241 53.774 54.000 0.026 0.000 1.073 113 D CB 0.016 40.885 40.800 0.114 0.000 1.419 113 D HN 0.230 nan 8.370 nan 0.000 0.584 114 D N -0.742 119.735 120.400 0.129 0.000 2.264 114 D HA -0.044 4.596 4.640 0.001 0.000 0.208 114 D C 0.907 177.259 176.300 0.087 0.000 0.966 114 D CA 1.117 55.174 54.000 0.095 0.000 0.864 114 D CB 0.249 41.072 40.800 0.038 0.000 0.933 114 D HN 0.228 nan 8.370 nan 0.000 0.499 115 S N -0.776 115.024 115.700 0.167 0.000 2.549 115 S HA 0.067 4.538 4.470 0.001 0.000 0.225 115 S C 0.656 175.488 174.600 0.387 0.000 1.039 115 S CA -0.369 57.925 58.200 0.157 0.000 0.942 115 S CB 0.982 64.247 63.200 0.109 0.000 0.881 115 S HN 0.244 nan 8.310 nan 0.000 0.503 116 S N 0.462 116.449 115.700 0.478 0.000 2.588 116 S HA 0.928 5.399 4.470 0.001 0.000 0.275 116 S C -0.941 173.770 174.600 0.184 0.000 1.130 116 S CA -0.609 57.849 58.200 0.430 0.000 0.855 116 S CB 2.107 65.513 63.200 0.343 0.000 1.116 116 S HN 0.418 nan 8.310 nan 0.000 0.472 117 A N 0.419 123.264 122.820 0.042 0.000 2.612 117 A HA 0.796 5.116 4.320 0.001 0.000 0.293 117 A C -2.058 175.558 177.584 0.053 0.000 1.075 117 A CA -0.699 51.236 52.037 -0.171 0.000 0.680 117 A CB 1.486 20.146 19.000 -0.568 0.000 1.279 117 A HN 1.499 nan 8.150 nan 0.000 0.411 118 L N 1.833 123.117 121.223 0.102 0.000 2.376 118 L HA 0.855 5.196 4.340 0.001 0.000 0.275 118 L C -0.963 175.904 176.870 -0.005 0.000 0.987 118 L CA -0.477 54.438 54.840 0.126 0.000 0.828 118 L CB 1.276 43.457 42.059 0.202 0.000 1.249 118 L HN 0.860 nan 8.230 nan 0.000 0.409 119 I N 1.429 121.983 120.570 -0.025 0.000 2.846 119 I HA 0.618 4.789 4.170 0.001 0.000 0.307 119 I C -1.064 175.018 176.117 -0.059 0.000 1.053 119 I CA -0.298 60.871 61.300 -0.218 0.000 1.050 119 I CB 1.895 39.577 38.000 -0.530 0.000 1.239 119 I HN 0.685 nan 8.210 nan 0.000 0.439 120 H N 2.108 120.999 119.070 -0.299 0.000 2.538 120 H HA 0.652 5.209 4.556 0.001 0.000 0.353 120 H C -1.623 173.512 175.328 -0.321 0.000 1.109 120 H CA -0.370 55.462 56.048 -0.359 0.000 1.192 120 H CB 1.999 31.547 29.762 -0.356 0.000 1.555 120 H HN 0.880 nan 8.280 nan 0.000 0.518 121 T N 3.695 117.803 114.554 -0.742 0.000 2.912 121 T HA 0.329 4.679 4.350 0.001 0.000 0.299 121 T C -1.351 173.022 174.700 -0.544 0.000 1.052 121 T CA -0.499 61.381 62.100 -0.368 0.000 0.996 121 T CB 0.397 69.230 68.868 -0.057 0.000 1.070 121 T HN 0.675 nan 8.240 nan 0.000 0.465 122 c N 7.098 125.600 118.600 -0.162 0.000 2.291 122 c HA 0.759 5.330 4.570 0.001 0.000 0.322 122 c C -0.299 173.736 174.090 -0.090 0.000 1.205 122 c CA -0.934 55.307 56.329 -0.147 0.000 1.495 122 c CB -1.256 41.267 42.510 0.023 0.000 2.127 122 c HN 0.915 nan 8.230 nan 0.000 0.452 123 L N 7.552 128.656 121.223 -0.198 0.000 2.305 123 L HA 0.540 4.880 4.340 0.001 0.000 0.281 123 L C -0.265 176.398 176.870 -0.345 0.000 1.085 123 L CA 0.710 55.463 54.840 -0.145 0.000 0.813 123 L CB 0.318 42.278 42.059 -0.165 0.000 1.157 123 L HN 0.656 nan 8.230 nan 0.000 0.436 124 H N 5.298 124.243 119.070 -0.210 0.000 2.505 124 H HA 0.380 4.936 4.556 0.000 0.000 0.338 124 H C -0.872 174.439 175.328 -0.027 0.000 1.057 124 H CA -0.779 55.130 56.048 -0.231 0.000 1.202 124 H CB 1.380 30.791 29.762 -0.585 0.000 1.466 124 H HN 0.529 nan 8.280 nan 0.000 0.499 125 K N 2.672 123.143 120.400 0.119 0.000 2.473 125 K HA 0.339 4.660 4.320 0.001 0.000 0.246 125 K C 0.869 177.525 176.600 0.094 0.000 1.011 125 K CA -0.295 56.080 56.287 0.146 0.000 0.984 125 K CB 2.081 34.660 32.500 0.132 0.000 1.250 125 K HN 0.928 nan 8.250 nan 0.000 0.454 126 G N 3.502 112.361 108.800 0.099 0.000 2.629 126 G HA2 -0.431 3.530 3.960 0.001 0.000 0.313 126 G HA3 -0.431 3.530 3.960 0.001 0.000 0.313 126 G C 0.584 175.547 174.900 0.105 0.000 1.217 126 G CA 0.645 45.797 45.100 0.087 0.000 0.994 126 G HN 0.736 nan 8.290 nan 0.000 0.549 127 N N 1.031 119.776 118.700 0.075 0.000 2.398 127 N HA 0.069 4.810 4.740 0.001 0.000 0.188 127 N C 0.101 175.651 175.510 0.067 0.000 1.122 127 N CA 0.058 53.155 53.050 0.078 0.000 0.866 127 N CB 0.041 38.559 38.487 0.051 0.000 0.970 127 N HN 0.256 nan 8.380 nan 0.000 0.462 128 K N 1.641 122.069 120.400 0.046 0.000 2.098 128 K HA 0.204 4.524 4.320 0.001 0.000 0.261 128 K C -0.374 176.209 176.600 -0.028 0.000 0.987 128 K CA -0.295 55.996 56.287 0.006 0.000 0.916 128 K CB 1.232 33.725 32.500 -0.013 0.000 1.039 128 K HN 0.110 nan 8.250 nan 0.000 0.455 129 D N -0.957 119.384 120.400 -0.098 0.000 2.531 129 D HA 0.303 4.944 4.640 0.001 0.000 0.244 129 D C -0.333 175.859 176.300 -0.180 0.000 1.090 129 D CA -0.807 53.053 54.000 -0.232 0.000 0.989 129 D CB 0.830 41.383 40.800 -0.411 0.000 1.433 129 D HN 0.193 nan 8.370 nan 0.000 0.492 130 L N 0.441 121.534 121.223 -0.217 0.000 2.872 130 L HA 0.540 4.880 4.340 0.001 0.000 0.245 130 L C 0.704 177.465 176.870 -0.182 0.000 1.211 130 L CA 0.838 55.569 54.840 -0.182 0.000 1.013 130 L CB -0.302 41.645 42.059 -0.188 0.000 1.326 130 L HN 0.928 nan 8.230 nan 0.000 0.525 131 G N -0.502 108.193 108.800 -0.176 0.000 2.846 131 G HA2 -0.225 3.735 3.960 0.001 0.000 0.660 131 G HA3 -0.225 3.735 3.960 0.001 0.000 0.660 131 G C -0.625 174.168 174.900 -0.179 0.000 1.464 131 G CA -0.540 44.475 45.100 -0.141 0.000 0.891 131 G HN 0.198 nan 8.290 nan 0.000 0.552 132 D N 0.083 120.406 120.400 -0.127 0.000 2.358 132 D HA 0.288 4.929 4.640 0.001 0.000 0.258 132 D C 0.132 176.225 176.300 -0.344 0.000 1.223 132 D CA 0.327 54.195 54.000 -0.220 0.000 0.886 132 D CB 1.572 42.375 40.800 0.006 0.000 1.120 132 D HN 0.360 nan 8.370 nan 0.000 0.482 133 L N 4.653 125.539 121.223 -0.562 0.000 2.319 133 L HA 0.299 4.640 4.340 0.001 0.000 0.281 133 L C -1.523 175.064 176.870 -0.472 0.000 1.005 133 L CA -0.648 53.962 54.840 -0.383 0.000 0.828 133 L CB 0.840 42.723 42.059 -0.294 0.000 1.227 133 L HN 0.176 nan 8.230 nan 0.000 0.415 134 Y N 3.748 123.986 120.300 -0.103 0.000 2.361 134 Y HA 0.785 5.335 4.550 0.000 0.000 0.332 134 Y C 0.343 176.326 175.900 0.139 0.000 1.101 134 Y CA -0.426 57.694 58.100 0.033 0.000 1.137 134 Y CB 1.949 40.481 38.460 0.120 0.000 1.207 134 Y HN 0.722 nan 8.280 nan 0.000 0.463 135 A N 2.117 125.151 122.820 0.357 0.000 2.398 135 A HA 0.698 5.019 4.320 0.001 0.000 0.301 135 A C -1.605 176.179 177.584 0.334 0.000 1.041 135 A CA -0.715 51.533 52.037 0.352 0.000 0.711 135 A CB 0.921 20.035 19.000 0.189 0.000 1.240 135 A HN 0.503 nan 8.150 nan 0.000 0.420 136 V N 3.764 123.902 119.914 0.374 0.000 2.432 136 V HA 0.364 4.485 4.120 0.001 0.000 0.275 136 V C -0.041 176.193 176.094 0.234 0.000 1.043 136 V CA 0.023 62.475 62.300 0.253 0.000 0.925 136 V CB 0.749 32.718 31.823 0.244 0.000 0.985 136 V HN 0.719 nan 8.190 nan 0.000 0.466 137 L N 4.966 126.293 121.223 0.173 0.000 2.330 137 L HA 0.683 5.023 4.340 0.001 0.000 0.271 137 L C -0.039 177.038 176.870 0.346 0.000 1.013 137 L CA -0.505 54.468 54.840 0.222 0.000 0.816 137 L CB 1.746 43.819 42.059 0.024 0.000 1.287 137 L HN 0.578 nan 8.230 nan 0.000 0.435 138 N N 0.366 119.347 118.700 0.469 0.000 2.329 138 N HA 0.302 5.043 4.740 0.001 0.000 0.282 138 N C 0.116 175.880 175.510 0.423 0.000 1.198 138 N CA -0.631 52.692 53.050 0.454 0.000 0.790 138 N CB 2.551 41.203 38.487 0.276 0.000 1.579 138 N HN 0.504 nan 8.380 nan 0.000 0.475 139 R N 0.498 121.101 120.500 0.171 0.000 2.148 139 R HA -0.011 4.330 4.340 0.001 0.000 0.227 139 R C 0.261 176.652 176.300 0.152 0.000 1.103 139 R CA 0.742 56.800 56.100 -0.071 0.000 0.983 139 R CB -0.887 29.258 30.300 -0.258 0.000 0.874 139 R HN 0.496 nan 8.270 nan 0.000 0.451 140 N N 1.676 120.464 118.700 0.148 0.000 2.437 140 N HA 0.007 4.747 4.740 0.001 0.000 0.259 140 N C 0.745 176.261 175.510 0.009 0.000 0.983 140 N CA -0.139 52.951 53.050 0.067 0.000 0.937 140 N CB 1.302 39.807 38.487 0.031 0.000 1.122 140 N HN 0.058 nan 8.380 nan 0.000 0.499 141 K N 1.951 122.159 120.400 -0.321 0.000 2.280 141 K HA -0.059 4.262 4.320 0.001 0.000 0.202 141 K C -0.331 176.185 176.600 -0.139 0.000 1.047 141 K CA 1.193 57.155 56.287 -0.541 0.000 0.942 141 K CB 0.271 32.103 32.500 -1.114 0.000 0.739 141 K HN 0.362 nan 8.250 nan 0.000 0.457 142 D N 0.929 121.286 120.400 -0.072 0.000 2.369 142 D HA 0.135 4.776 4.640 0.001 0.000 0.211 142 D C -0.210 176.107 176.300 0.028 0.000 1.077 142 D CA 0.063 54.060 54.000 -0.006 0.000 0.842 142 D CB 0.729 41.520 40.800 -0.015 0.000 0.947 142 D HN 0.343 nan 8.370 nan 0.000 0.509 143 A N 1.116 123.962 122.820 0.043 0.000 2.454 143 A HA 0.510 4.831 4.320 0.001 0.000 0.260 143 A C 0.643 178.268 177.584 0.067 0.000 1.106 143 A CA -0.298 51.771 52.037 0.053 0.000 0.780 143 A CB 0.364 19.405 19.000 0.067 0.000 1.044 143 A HN 0.155 nan 8.150 nan 0.000 0.498 144 A N 2.414 125.264 122.820 0.050 0.000 2.445 144 A HA 0.530 4.851 4.320 0.001 0.000 0.242 144 A C 0.939 178.526 177.584 0.005 0.000 1.075 144 A CA 0.224 52.290 52.037 0.048 0.000 0.777 144 A CB -0.140 18.881 19.000 0.035 0.000 1.013 144 A HN 2.180 nan 8.150 nan 0.000 0.493 145 A N 2.155 124.948 122.820 -0.044 0.000 2.524 145 A HA 0.500 4.820 4.320 0.001 0.000 0.250 145 A C 0.972 178.413 177.584 -0.239 0.000 1.078 145 A CA 0.375 52.282 52.037 -0.216 0.000 0.761 145 A CB -0.540 18.099 19.000 -0.602 0.000 1.012 145 A HN 1.607 nan 8.150 nan 0.000 0.500 146 G N 1.397 110.098 108.800 -0.165 0.000 2.588 146 G HA2 0.353 4.313 3.960 0.001 0.000 0.281 146 G HA3 0.353 4.313 3.960 0.001 0.000 0.281 146 G C 0.268 175.046 174.900 -0.203 0.000 1.236 146 G CA 0.034 45.051 45.100 -0.138 0.000 0.969 146 G HN 0.691 nan 8.290 nan 0.000 0.504 147 D N -1.102 119.208 120.400 -0.150 0.000 2.178 147 D HA -0.080 4.560 4.640 0.001 0.000 0.201 147 D C 2.235 178.419 176.300 -0.194 0.000 0.980 147 D CA 1.067 54.969 54.000 -0.163 0.000 0.842 147 D CB 0.206 40.943 40.800 -0.105 0.000 0.948 147 D HN 0.458 nan 8.370 nan 0.000 0.472 148 K N -0.079 120.220 120.400 -0.168 0.000 2.002 148 K HA -0.107 4.213 4.320 0.001 0.000 0.209 148 K C 1.938 178.266 176.600 -0.453 0.000 1.048 148 K CA 0.869 57.022 56.287 -0.224 0.000 0.930 148 K CB -0.307 32.147 32.500 -0.077 0.000 0.714 148 K HN -0.005 nan 8.250 nan 0.000 0.438 149 V N 1.281 120.964 119.914 -0.385 0.000 2.548 149 V HA -0.181 3.940 4.120 0.001 0.000 0.249 149 V C 1.744 177.581 176.094 -0.428 0.000 1.055 149 V CA 1.663 63.687 62.300 -0.459 0.000 1.065 149 V CB -0.243 31.508 31.823 -0.120 0.000 0.681 149 V HN 0.336 nan 8.190 nan 0.000 0.462 150 K N -0.249 119.885 120.400 -0.443 0.000 2.097 150 K HA -0.120 4.201 4.320 0.001 0.000 0.206 150 K C 2.318 178.750 176.600 -0.279 0.000 1.049 150 K CA 1.633 57.660 56.287 -0.433 0.000 0.933 150 K CB -0.274 31.947 32.500 -0.464 0.000 0.717 150 K HN 0.443 nan 8.250 nan 0.000 0.442 151 S N 0.992 116.531 115.700 -0.269 0.000 2.368 151 S HA -0.155 4.316 4.470 0.001 0.000 0.225 151 S C 2.128 176.599 174.600 -0.216 0.000 1.030 151 S CA 1.253 59.329 58.200 -0.208 0.000 0.999 151 S CB -0.204 62.885 63.200 -0.185 0.000 0.844 151 S HN 0.439 nan 8.310 nan 0.000 0.459 152 A N 1.119 123.742 122.820 -0.329 0.000 1.933 152 A HA -0.047 4.274 4.320 0.001 0.000 0.218 152 A C 2.316 179.808 177.584 -0.154 0.000 1.175 152 A CA 1.413 53.289 52.037 -0.268 0.000 0.628 152 A CB -0.864 17.870 19.000 -0.444 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.100 119.707 119.914 -0.179 0.000 2.287 153 V HA -0.246 3.875 4.120 0.001 0.000 0.248 153 V C 2.790 178.832 176.094 -0.087 0.000 1.053 153 V CA 2.387 64.608 62.300 -0.132 0.000 1.027 153 V CB -0.901 30.797 31.823 -0.208 0.000 0.646 153 V HN 0.567 nan 8.190 nan 0.000 0.447 154 S N 0.287 115.933 115.700 -0.089 0.000 2.370 154 S HA -0.187 4.284 4.470 0.001 0.000 0.226 154 S C 2.161 176.728 174.600 -0.054 0.000 1.033 154 S CA 1.430 59.595 58.200 -0.059 0.000 1.011 154 S CB -0.518 62.646 63.200 -0.060 0.000 0.852 154 S HN 0.666 nan 8.310 nan 0.000 0.457 155 A N 1.019 123.799 122.820 -0.066 0.000 2.067 155 A HA 0.243 4.563 4.320 0.001 0.000 0.219 155 A C 2.058 179.621 177.584 -0.034 0.000 1.158 155 A CA 1.335 53.344 52.037 -0.047 0.000 0.661 155 A CB -0.611 18.360 19.000 -0.049 0.000 0.801 155 A HN 0.498 nan 8.150 nan 0.000 0.452 156 A N -1.517 121.277 122.820 -0.043 0.000 2.238 156 A HA 0.348 4.668 4.320 0.001 0.000 0.208 156 A C 1.076 178.629 177.584 -0.052 0.000 1.177 156 A CA 1.127 53.139 52.037 -0.042 0.000 0.804 156 A CB -0.845 18.118 19.000 -0.062 0.000 0.823 156 A HN 0.871 nan 8.150 nan 0.000 0.482 157 T N -0.881 113.648 114.554 -0.042 0.000 4.194 157 T HA -0.152 4.198 4.350 0.001 0.000 0.339 157 T C -0.011 174.664 174.700 -0.041 0.000 0.757 157 T CA 1.241 63.322 62.100 -0.032 0.000 1.931 157 T CB -2.341 66.515 68.868 -0.020 0.000 1.886 157 T HN 0.441 nan 8.240 nan 0.000 0.878 158 L N -0.219 120.977 121.223 -0.045 0.000 2.271 158 L HA 0.732 5.072 4.340 0.001 0.000 0.265 158 L C 0.181 177.073 176.870 0.037 0.000 1.013 158 L CA -1.204 53.629 54.840 -0.011 0.000 0.820 158 L CB 1.260 43.304 42.059 -0.025 0.000 1.352 158 L HN -0.007 nan 8.230 nan 0.000 0.443 159 E N 0.380 120.639 120.200 0.098 0.000 2.216 159 E HA 0.134 4.485 4.350 0.001 0.000 0.260 159 E C -0.039 176.654 176.600 0.154 0.000 0.880 159 E CA -0.386 56.069 56.400 0.092 0.000 0.765 159 E CB 2.013 31.746 29.700 0.054 0.000 1.174 159 E HN 0.452 nan 8.360 nan 0.000 0.417 160 F N 3.441 123.338 119.950 -0.088 0.000 2.250 160 F HA -0.247 4.280 4.527 0.000 0.000 0.301 160 F C 2.189 177.984 175.800 -0.008 0.000 1.077 160 F CA 1.951 59.824 58.000 -0.211 0.000 1.348 160 F CB 0.122 38.942 39.000 -0.301 0.000 1.040 160 F HN 0.433 nan 8.300 nan 0.000 0.509 161 S N -0.362 115.320 115.700 -0.029 0.000 2.440 161 S HA -0.241 4.230 4.470 0.001 0.000 0.238 161 S C 1.756 176.293 174.600 -0.104 0.000 1.010 161 S CA 1.380 59.533 58.200 -0.078 0.000 0.972 161 S CB -0.667 62.535 63.200 0.003 0.000 0.774 161 S HN 0.574 nan 8.310 nan 0.000 0.501 162 K N -0.328 120.053 120.400 -0.032 0.000 2.379 162 K HA 0.244 4.565 4.320 0.001 0.000 0.194 162 K C -0.457 176.095 176.600 -0.081 0.000 1.031 162 K CA -0.205 56.056 56.287 -0.043 0.000 1.037 162 K CB -0.005 32.483 32.500 -0.020 0.000 0.824 162 K HN 0.313 nan 8.250 nan 0.000 0.516 163 F N 1.627 121.344 119.950 -0.388 0.000 2.506 163 F HA 0.126 4.653 4.527 0.001 0.000 0.351 163 F C 0.930 176.454 175.800 -0.460 0.000 1.136 163 F CA -0.695 57.053 58.000 -0.420 0.000 1.298 163 F CB 0.278 38.974 39.000 -0.507 0.000 1.145 163 F HN -0.173 nan 8.300 nan 0.000 0.593 164 I N 2.095 122.418 120.570 -0.413 0.000 2.342 164 I HA 0.123 4.293 4.170 0.001 0.000 0.291 164 I C 0.351 176.224 176.117 -0.406 0.000 1.010 164 I CA -0.399 60.604 61.300 -0.494 0.000 1.308 164 I CB 1.215 38.749 38.000 -0.777 0.000 1.400 164 I HN 0.446 nan 8.210 nan 0.000 0.488 165 S N 3.159 118.756 115.700 -0.170 0.000 2.580 165 S HA 0.136 4.607 4.470 0.001 0.000 0.274 165 S C 1.206 175.857 174.600 0.086 0.000 1.329 165 S CA -0.426 57.771 58.200 -0.005 0.000 1.036 165 S CB 0.813 64.032 63.200 0.031 0.000 0.919 165 S HN 0.786 nan 8.310 nan 0.000 0.515 166 T N 1.059 115.733 114.554 0.199 0.000 3.107 166 T HA 0.124 4.475 4.350 0.001 0.000 0.249 166 T C 1.281 176.087 174.700 0.175 0.000 1.096 166 T CA 0.151 62.400 62.100 0.249 0.000 1.012 166 T CB -0.174 68.893 68.868 0.331 0.000 0.977 166 T HN 0.771 nan 8.240 nan 0.000 0.527 167 K N 1.427 121.907 120.400 0.135 0.000 2.366 167 K HA 0.092 4.412 4.320 0.001 0.000 0.198 167 K C 1.200 177.845 176.600 0.075 0.000 1.044 167 K CA 0.709 57.060 56.287 0.106 0.000 0.973 167 K CB 0.015 32.572 32.500 0.095 0.000 0.767 167 K HN 0.346 nan 8.250 nan 0.000 0.475 168 E N 0.942 121.183 120.200 0.069 0.000 2.423 168 E HA 0.113 4.464 4.350 0.001 0.000 0.198 168 E C -0.202 176.426 176.600 0.046 0.000 1.038 168 E CA -0.263 56.166 56.400 0.048 0.000 1.011 168 E CB 0.358 30.081 29.700 0.039 0.000 1.118 168 E HN 0.333 nan 8.360 nan 0.000 0.451 169 N N 0.714 119.448 118.700 0.055 0.000 2.204 169 N HA 0.053 4.794 4.740 0.001 0.000 0.219 169 N C -0.484 175.045 175.510 0.031 0.000 1.151 169 N CA -0.002 53.076 53.050 0.047 0.000 0.867 169 N CB 0.410 38.935 38.487 0.064 0.000 1.043 169 N HN 0.179 nan 8.380 nan 0.000 0.516 170 N N -0.214 118.496 118.700 0.017 0.000 2.708 170 N HA -0.180 4.561 4.740 0.001 0.000 0.249 170 N C -0.714 174.762 175.510 -0.057 0.000 1.097 170 N CA 0.346 53.390 53.050 -0.010 0.000 0.710 170 N CB -1.557 36.927 38.487 -0.006 0.000 1.032 170 N HN 0.271 nan 8.380 nan 0.000 0.551 171 c N 0.540 119.094 118.600 -0.077 0.000 2.534 171 c HA 0.725 5.296 4.570 0.001 0.000 0.385 171 c C 1.120 174.932 174.090 -0.462 0.000 1.264 171 c CA -0.446 55.732 56.329 -0.252 0.000 2.342 171 c CB 0.539 42.871 42.510 -0.297 0.000 2.564 171 c HN 0.497 nan 8.230 nan 0.000 0.603 172 A N 1.908 124.373 122.820 -0.592 0.000 2.393 172 A HA 0.824 5.145 4.320 0.001 0.000 0.306 172 A C -1.520 175.719 177.584 -0.574 0.000 1.050 172 A CA -0.369 51.388 52.037 -0.467 0.000 0.724 172 A CB 0.656 19.511 19.000 -0.242 0.000 1.248 172 A HN 0.810 nan 8.150 nan 0.000 0.424 173 Y N 0.317 120.553 120.300 -0.107 0.000 2.485 173 Y HA 0.479 5.030 4.550 0.001 0.000 0.345 173 Y C -0.120 175.685 175.900 -0.159 0.000 0.998 173 Y CA -0.905 57.088 58.100 -0.178 0.000 1.059 173 Y CB 1.914 40.404 38.460 0.050 0.000 1.234 173 Y HN 0.627 nan 8.280 nan 0.000 0.461 174 D N 1.605 121.955 120.400 -0.085 0.000 2.500 174 D HA 0.140 4.780 4.640 0.001 0.000 0.219 174 D C 0.207 176.508 176.300 0.001 0.000 1.137 174 D CA 0.086 54.064 54.000 -0.037 0.000 0.946 174 D CB 0.116 40.887 40.800 -0.050 0.000 1.022 174 D HN 0.550 nan 8.370 nan 0.000 0.518 175 N N 1.898 120.618 118.700 0.034 0.000 2.223 175 N HA -0.130 4.611 4.740 0.001 0.000 0.185 175 N C 0.943 176.442 175.510 -0.017 0.000 1.016 175 N CA 0.801 53.856 53.050 0.010 0.000 0.863 175 N CB 0.204 38.705 38.487 0.024 0.000 0.983 175 N HN 0.466 nan 8.380 nan 0.000 0.429 176 D N -0.633 119.756 120.400 -0.019 0.000 2.117 176 D HA -0.126 4.514 4.640 0.001 0.000 0.197 176 D C 1.845 178.120 176.300 -0.041 0.000 0.987 176 D CA 0.886 54.868 54.000 -0.030 0.000 0.829 176 D CB -0.409 40.373 40.800 -0.030 0.000 0.961 176 D HN 0.186 nan 8.370 nan 0.000 0.460 177 S N 0.342 116.009 115.700 -0.054 0.000 2.356 177 S HA -0.105 4.366 4.470 0.001 0.000 0.223 177 S C 2.243 176.817 174.600 -0.042 0.000 1.032 177 S CA 0.595 58.736 58.200 -0.099 0.000 1.005 177 S CB -0.312 62.758 63.200 -0.216 0.000 0.867 177 S HN 0.168 nan 8.310 nan 0.000 0.449 178 L N 0.790 122.027 121.223 0.022 0.000 2.046 178 L HA -0.106 4.235 4.340 0.001 0.000 0.208 178 L C 2.770 179.650 176.870 0.016 0.000 1.077 178 L CA 1.543 56.419 54.840 0.060 0.000 0.747 178 L CB -0.433 41.651 42.059 0.042 0.000 0.896 178 L HN 0.318 nan 8.230 nan 0.000 0.432 179 K N -0.148 120.241 120.400 -0.017 0.000 2.026 179 K HA -0.158 4.162 4.320 0.001 0.000 0.208 179 K C 2.329 178.922 176.600 -0.012 0.000 1.048 179 K CA 1.810 58.083 56.287 -0.024 0.000 0.929 179 K CB -0.228 32.248 32.500 -0.040 0.000 0.713 179 K HN 0.379 nan 8.250 nan 0.000 0.439 180 S N 1.340 117.028 115.700 -0.019 0.000 2.402 180 S HA -0.075 4.395 4.470 0.001 0.000 0.229 180 S C 1.999 176.595 174.600 -0.006 0.000 1.021 180 S CA 0.756 58.945 58.200 -0.018 0.000 0.974 180 S CB -0.515 62.666 63.200 -0.031 0.000 0.800 180 S HN 0.183 nan 8.310 nan 0.000 0.484 181 L N 0.786 122.009 121.223 0.001 0.000 2.265 181 L HA 0.027 4.367 4.340 0.001 0.000 0.215 181 L C 2.330 179.228 176.870 0.047 0.000 1.117 181 L CA 0.709 55.565 54.840 0.026 0.000 0.782 181 L CB -0.609 41.482 42.059 0.054 0.000 0.914 181 L HN 0.341 nan 8.230 nan 0.000 0.441 182 L N -0.320 120.929 121.223 0.042 0.000 2.187 182 L HA -0.206 4.134 4.340 0.001 0.000 0.213 182 L C 2.600 179.492 176.870 0.036 0.000 1.100 182 L CA 1.839 56.707 54.840 0.047 0.000 0.765 182 L CB -0.805 41.277 42.059 0.040 0.000 0.904 182 L HN 0.465 nan 8.230 nan 0.000 0.437 183 T N -4.115 110.453 114.554 0.024 0.000 3.100 183 T HA 0.054 4.404 4.350 0.001 0.000 0.253 183 T C 0.994 175.706 174.700 0.020 0.000 1.118 183 T CA -0.087 62.024 62.100 0.017 0.000 1.058 183 T CB 0.183 69.055 68.868 0.008 0.000 0.953 183 T HN -0.025 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.417 120.400 0.028 0.000 2.780 184 K HA 0.000 4.321 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 32.518 32.500 0.029 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543