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 2wnp_1_F DATA FIRST_RESID 81 DATA SEQUENCE ScATGPRNcK DLLDRGYFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRMDGSVDFY RDWAAYKQGF GSQLGEFWLG NDNIHALTAQ GSSELRVDLV DATA SEQUENCE DFEGNHQFAK YKSFKVADEA EKYKLVLGAF VGGSAGNSLT GHNNNFFSTK DATA SEQUENCE DQDNDVSSSN cAEKFQGAWW YADcHASNLN GLYLMGPHES FANGINWSAA DATA SEQUENCE KGYKYSYKVS EMKVRPA 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.076 174.600 -0.874 0.000 1.055 81 S CA 0.000 57.991 58.200 -0.349 0.000 1.107 81 S CB 0.000 63.094 63.200 -0.177 0.000 0.593 82 c N 1.267 119.310 118.600 -0.928 0.000 2.411 82 c HA 0.162 4.739 4.570 0.010 0.000 0.279 82 c C 3.041 176.890 174.090 -0.402 0.000 1.288 82 c CA 1.877 57.709 56.329 -0.828 0.000 1.764 82 c CB -2.124 40.189 42.510 -0.329 0.000 1.974 82 c HN 1.040 nan 8.230 nan 0.000 0.498 83 A N -0.017 122.639 122.820 -0.273 0.000 1.940 83 A HA -0.141 4.185 4.320 0.010 0.000 0.219 83 A C 2.215 179.718 177.584 -0.135 0.000 1.176 83 A CA 2.689 54.632 52.037 -0.156 0.000 0.631 83 A CB -0.807 18.126 19.000 -0.112 0.000 0.814 83 A HN 0.817 nan 8.150 nan 0.000 0.446 84 T N -4.432 110.024 114.554 -0.163 0.000 3.058 84 T HA 0.426 4.782 4.350 0.010 0.000 0.278 84 T C 0.884 175.535 174.700 -0.081 0.000 0.974 84 T CA 0.463 62.505 62.100 -0.097 0.000 0.893 84 T CB -0.055 68.774 68.868 -0.065 0.000 1.138 84 T HN 0.510 nan 8.240 nan 0.000 0.529 85 G N 3.309 112.013 108.800 -0.161 0.000 2.569 85 G HA2 0.538 4.504 3.960 0.010 0.000 0.249 85 G HA3 0.538 4.504 3.960 0.010 0.000 0.249 85 G C -2.594 172.369 174.900 0.105 0.000 1.216 85 G CA -1.281 43.820 45.100 0.003 0.000 0.845 85 G HN 0.191 nan 8.290 nan 0.000 0.568 86 P HA 0.208 nan 4.420 nan 0.000 0.274 86 P C -0.013 177.345 177.300 0.096 0.000 1.231 86 P CA -0.296 62.846 63.100 0.069 0.000 0.790 86 P CB 1.604 33.305 31.700 0.002 0.000 0.951 87 R N 1.177 121.698 120.500 0.035 0.000 2.265 87 R HA 0.137 4.483 4.340 0.010 0.000 0.194 87 R C 0.371 176.664 176.300 -0.011 0.000 0.931 87 R CA 0.354 56.472 56.100 0.029 0.000 1.032 87 R CB -0.142 30.165 30.300 0.010 0.000 0.980 87 R HN 0.672 nan 8.270 nan 0.000 0.497 88 N N -3.185 115.491 118.700 -0.040 0.000 3.339 88 N HA 0.032 4.778 4.740 0.010 0.000 0.275 88 N C -0.237 175.209 175.510 -0.107 0.000 1.514 88 N CA -0.766 52.246 53.050 -0.064 0.000 0.879 88 N CB 0.139 38.593 38.487 -0.055 0.000 1.557 88 N HN -0.226 nan 8.380 nan 0.000 0.524 89 c N -1.013 117.514 118.600 -0.122 0.000 2.448 89 c HA 0.117 4.694 4.570 0.010 0.000 0.280 89 c C 2.251 176.232 174.090 -0.181 0.000 1.398 89 c CA 0.908 57.131 56.329 -0.176 0.000 1.774 89 c CB -1.199 41.223 42.510 -0.148 0.000 1.888 89 c HN 0.825 nan 8.230 nan 0.000 0.519 90 K N 1.872 122.173 120.400 -0.165 0.000 2.057 90 K HA -0.099 4.227 4.320 0.010 0.000 0.206 90 K C 1.423 177.943 176.600 -0.132 0.000 1.050 90 K CA 1.732 57.917 56.287 -0.170 0.000 0.935 90 K CB -0.541 31.849 32.500 -0.184 0.000 0.715 90 K HN 0.321 nan 8.250 nan 0.000 0.439 91 D N 0.369 120.704 120.400 -0.108 0.000 2.123 91 D HA -0.168 4.478 4.640 0.010 0.000 0.196 91 D C 1.907 178.158 176.300 -0.081 0.000 0.992 91 D CA 1.251 55.203 54.000 -0.079 0.000 0.833 91 D CB -0.156 40.611 40.800 -0.054 0.000 0.954 91 D HN 0.200 nan 8.370 nan 0.000 0.455 92 L N 0.008 121.152 121.223 -0.132 0.000 2.046 92 L HA -0.152 4.194 4.340 0.010 0.000 0.208 92 L C 2.408 179.227 176.870 -0.085 0.000 1.077 92 L CA 0.451 55.203 54.840 -0.147 0.000 0.747 92 L CB -0.345 41.450 42.059 -0.441 0.000 0.896 92 L HN 0.067 nan 8.230 nan 0.000 0.432 93 L N -0.099 121.023 121.223 -0.168 0.000 2.042 93 L HA -0.251 4.096 4.340 0.010 0.000 0.210 93 L C 1.968 178.705 176.870 -0.222 0.000 1.076 93 L CA 1.906 56.619 54.840 -0.211 0.000 0.749 93 L CB -0.655 41.310 42.059 -0.156 0.000 0.893 93 L HN 0.220 nan 8.230 nan 0.000 0.432 94 D N -0.381 119.939 120.400 -0.134 0.000 2.218 94 D HA -0.137 4.509 4.640 0.010 0.000 0.204 94 D C 1.993 178.233 176.300 -0.100 0.000 0.976 94 D CA 1.037 54.979 54.000 -0.096 0.000 0.853 94 D CB -0.083 40.677 40.800 -0.067 0.000 0.939 94 D HN 0.433 nan 8.370 nan 0.000 0.481 95 R N -0.598 119.847 120.500 -0.091 0.000 2.310 95 R HA 0.262 4.608 4.340 0.010 0.000 0.202 95 R C 1.041 177.201 176.300 -0.232 0.000 0.933 95 R CA 0.474 56.529 56.100 -0.075 0.000 1.054 95 R CB 0.527 30.862 30.300 0.058 0.000 0.985 95 R HN 0.094 nan 8.270 nan 0.000 0.489 96 G N 0.411 108.954 108.800 -0.427 0.000 2.130 96 G HA2 -0.281 3.685 3.960 0.010 0.000 0.216 96 G HA3 -0.281 3.685 3.960 0.010 0.000 0.216 96 G C -0.504 173.826 174.900 -0.950 0.000 0.999 96 G CA -0.565 44.054 45.100 -0.801 0.000 0.686 96 G HN 0.317 nan 8.290 nan 0.000 0.515 97 Y N 0.067 119.988 120.300 -0.631 0.000 2.535 97 Y HA 0.558 5.115 4.550 0.011 0.000 0.349 97 Y C 1.108 176.757 175.900 -0.418 0.000 0.992 97 Y CA -0.720 57.156 58.100 -0.374 0.000 1.248 97 Y CB 0.301 38.592 38.460 -0.282 0.000 1.124 97 Y HN 0.105 nan 8.280 nan 0.000 0.520 98 F N 1.013 121.016 119.950 0.089 0.000 2.721 98 F HA 0.220 4.754 4.527 0.011 0.000 0.301 98 F C 0.327 176.162 175.800 0.058 0.000 1.096 98 F CA -0.114 57.914 58.000 0.047 0.000 1.308 98 F CB 0.184 39.192 39.000 0.013 0.000 1.086 98 F HN 0.192 nan 8.300 nan 0.000 0.587 99 L N -0.196 121.171 121.223 0.240 0.000 2.322 99 L HA 0.384 4.730 4.340 0.010 0.000 0.279 99 L C 0.508 177.477 176.870 0.165 0.000 1.036 99 L CA -0.768 54.180 54.840 0.180 0.000 0.807 99 L CB 1.385 43.543 42.059 0.165 0.000 1.226 99 L HN -0.191 nan 8.230 nan 0.000 0.433 100 S N 1.061 116.827 115.700 0.109 0.000 2.568 100 S HA 0.586 5.062 4.470 0.010 0.000 0.282 100 S C 0.411 175.069 174.600 0.098 0.000 1.338 100 S CA 0.187 58.432 58.200 0.075 0.000 1.045 100 S CB 1.131 64.345 63.200 0.023 0.000 0.873 100 S HN 0.934 nan 8.310 nan 0.000 0.516 101 G N 0.835 109.674 108.800 0.065 0.000 2.324 101 G HA2 0.295 4.261 3.960 0.010 0.000 0.293 101 G HA3 0.295 4.261 3.960 0.010 0.000 0.293 101 G C -2.232 172.601 174.900 -0.112 0.000 1.297 101 G CA -1.153 43.944 45.100 -0.005 0.000 0.853 101 G HN 0.564 nan 8.290 nan 0.000 0.535 102 W N 0.601 121.808 121.300 -0.154 0.000 2.322 102 W HA 0.713 5.379 4.660 0.010 0.000 0.307 102 W C 0.215 176.499 176.519 -0.392 0.000 1.220 102 W CA 0.233 57.476 57.345 -0.169 0.000 1.210 102 W CB 1.102 30.456 29.460 -0.177 0.000 1.223 102 W HN 0.593 nan 8.180 nan 0.000 0.511 103 H N -0.065 119.011 119.070 0.010 0.000 2.895 103 H HA 0.418 4.980 4.556 0.011 0.000 0.373 103 H C -0.397 174.869 175.328 -0.104 0.000 1.174 103 H CA -1.033 54.949 56.048 -0.110 0.000 1.144 103 H CB 1.402 31.002 29.762 -0.271 0.000 1.793 103 H HN 0.072 nan 8.280 nan 0.000 0.551 104 T N 2.938 117.476 114.554 -0.027 0.000 2.794 104 T HA 0.429 4.785 4.350 0.010 0.000 0.296 104 T C 0.148 174.739 174.700 -0.181 0.000 0.949 104 T CA -0.363 61.656 62.100 -0.134 0.000 1.101 104 T CB -0.316 68.444 68.868 -0.180 0.000 0.905 104 T HN 0.423 nan 8.240 nan 0.000 0.516 105 I N -0.110 120.317 120.570 -0.239 0.000 3.067 105 I HA 0.700 4.876 4.170 0.010 0.000 0.312 105 I C -1.457 174.426 176.117 -0.390 0.000 1.073 105 I CA -1.540 59.641 61.300 -0.199 0.000 1.016 105 I CB 1.243 39.190 38.000 -0.087 0.000 1.227 105 I HN 0.428 nan 8.210 nan 0.000 0.456 106 Y N 2.694 122.979 120.300 -0.025 0.000 2.328 106 Y HA 0.655 5.211 4.550 0.009 0.000 0.336 106 Y C -0.144 175.743 175.900 -0.022 0.000 0.960 106 Y CA -0.632 57.456 58.100 -0.019 0.000 1.134 106 Y CB 1.429 39.879 38.460 -0.017 0.000 1.166 106 Y HN 0.422 nan 8.280 nan 0.000 0.464 107 L N 5.204 126.475 121.223 0.080 0.000 2.476 107 L HA 0.162 4.508 4.340 0.010 0.000 0.255 107 L C -1.287 175.616 176.870 0.055 0.000 1.218 107 L CA -1.582 53.282 54.840 0.041 0.000 0.819 107 L CB 0.379 42.446 42.059 0.014 0.000 1.119 107 L HN 0.426 nan 8.230 nan 0.000 0.485 108 P HA -0.184 nan 4.420 nan 0.000 0.217 108 P C 0.419 177.736 177.300 0.028 0.000 1.148 108 P CA 1.251 64.361 63.100 0.016 0.000 0.828 108 P CB -0.020 31.676 31.700 -0.008 0.000 0.783 109 D N -2.754 117.668 120.400 0.037 0.000 2.325 109 D HA 0.014 4.661 4.640 0.010 0.000 0.225 109 D C 0.297 176.630 176.300 0.055 0.000 1.096 109 D CA -0.459 53.566 54.000 0.041 0.000 0.844 109 D CB -1.160 39.665 40.800 0.043 0.000 0.925 109 D HN 0.110 nan 8.370 nan 0.000 0.513 110 c N -0.621 118.027 118.600 0.081 0.000 5.102 110 c HA -0.184 4.393 4.570 0.010 0.000 0.236 110 c C 0.796 174.997 174.090 0.186 0.000 1.316 110 c CA -0.174 56.237 56.329 0.136 0.000 1.394 110 c CB -2.674 39.882 42.510 0.077 0.000 1.902 110 c HN 0.620 nan 8.230 nan 0.000 0.644 111 R N 2.441 123.004 120.500 0.105 0.000 2.458 111 R HA 0.263 4.609 4.340 0.010 0.000 0.303 111 R C -2.074 174.235 176.300 0.014 0.000 1.013 111 R CA -0.295 55.843 56.100 0.063 0.000 1.026 111 R CB 0.626 30.946 30.300 0.033 0.000 0.948 111 R HN 0.351 nan 8.270 nan 0.000 0.417 112 P HA 0.103 nan 4.420 nan 0.000 0.279 112 P C -1.369 175.814 177.300 -0.195 0.000 1.239 112 P CA -0.363 62.562 63.100 -0.293 0.000 0.789 112 P CB 1.171 32.688 31.700 -0.306 0.000 0.933 113 L N 2.587 123.676 121.223 -0.223 0.000 2.464 113 L HA 0.446 4.792 4.340 0.010 0.000 0.266 113 L C -0.669 176.137 176.870 -0.108 0.000 0.965 113 L CA -0.135 54.629 54.840 -0.126 0.000 0.833 113 L CB 2.058 44.068 42.059 -0.082 0.000 1.296 113 L HN 0.223 nan 8.230 nan 0.000 0.405 114 T N 4.473 118.995 114.554 -0.054 0.000 2.749 114 T HA 0.593 4.949 4.350 0.010 0.000 0.295 114 T C -0.175 174.635 174.700 0.184 0.000 0.936 114 T CA -0.213 61.909 62.100 0.036 0.000 1.060 114 T CB 0.614 69.486 68.868 0.006 0.000 0.904 114 T HN 0.611 nan 8.240 nan 0.000 0.500 115 V N 1.837 121.848 119.914 0.162 0.000 3.001 115 V HA 0.773 4.899 4.120 0.010 0.000 0.314 115 V C -0.661 175.228 176.094 -0.340 0.000 1.099 115 V CA -1.489 60.816 62.300 0.008 0.000 0.989 115 V CB 1.809 33.595 31.823 -0.061 0.000 1.040 115 V HN 0.621 nan 8.190 nan 0.000 0.434 116 L N 3.477 124.115 121.223 -0.975 0.000 2.281 116 L HA 0.618 4.964 4.340 0.010 0.000 0.285 116 L C -0.148 176.448 176.870 -0.456 0.000 1.074 116 L CA 0.231 54.351 54.840 -1.200 0.000 0.817 116 L CB 0.132 41.281 42.059 -1.516 0.000 1.168 116 L HN 0.949 nan 8.230 nan 0.000 0.434 117 c N 3.942 122.369 118.600 -0.288 0.000 2.307 117 c HA 0.360 4.936 4.570 0.010 0.000 0.340 117 c C 0.065 174.102 174.090 -0.089 0.000 1.275 117 c CA -0.829 55.412 56.329 -0.148 0.000 1.811 117 c CB 0.478 42.874 42.510 -0.189 0.000 2.372 117 c HN 0.724 nan 8.230 nan 0.000 0.531 118 D N 3.704 124.097 120.400 -0.012 0.000 2.428 118 D HA 0.243 4.889 4.640 0.010 0.000 0.221 118 D C 0.592 176.954 176.300 0.103 0.000 1.123 118 D CA -0.283 53.737 54.000 0.034 0.000 0.869 118 D CB 0.672 41.488 40.800 0.026 0.000 1.032 118 D HN 0.355 nan 8.370 nan 0.000 0.506 119 M N 2.150 121.788 119.600 0.063 0.000 2.495 119 M HA 0.061 4.548 4.480 0.010 0.000 0.237 119 M C 0.847 177.208 176.300 0.102 0.000 1.131 119 M CA 0.130 55.476 55.300 0.076 0.000 1.032 119 M CB -0.042 32.600 32.600 0.069 0.000 1.513 119 M HN 0.319 nan 8.290 nan 0.000 0.488 120 D N 0.524 120.973 120.400 0.082 0.000 2.652 120 D HA 0.032 4.678 4.640 0.010 0.000 0.261 120 D C -0.053 176.274 176.300 0.045 0.000 1.024 120 D CA 0.848 54.878 54.000 0.050 0.000 0.958 120 D CB 0.383 41.189 40.800 0.010 0.000 1.113 120 D HN 0.083 nan 8.370 nan 0.000 0.471 121 T N 1.708 116.275 114.554 0.022 0.000 2.902 121 T HA 0.066 4.423 4.350 0.010 0.000 0.301 121 T C -0.115 174.643 174.700 0.097 0.000 1.012 121 T CA 0.330 62.405 62.100 -0.042 0.000 1.151 121 T CB 0.483 69.230 68.868 -0.202 0.000 0.946 121 T HN 0.205 nan 8.240 nan 0.000 0.542 122 D N 1.990 122.408 120.400 0.030 0.000 2.735 122 D HA -0.194 4.453 4.640 0.010 0.000 0.235 122 D C 1.224 177.668 176.300 0.239 0.000 1.175 122 D CA 1.969 56.025 54.000 0.093 0.000 0.683 122 D CB -1.318 39.498 40.800 0.026 0.000 1.008 122 D HN 1.133 nan 8.370 nan 0.000 0.416 123 G N -1.075 107.801 108.800 0.126 0.000 2.225 123 G HA2 0.060 4.027 3.960 0.010 0.000 0.254 123 G HA3 0.060 4.027 3.960 0.010 0.000 0.254 123 G C 1.533 176.466 174.900 0.055 0.000 0.988 123 G CA 0.696 45.839 45.100 0.072 0.000 0.625 123 G HN 1.921 nan 8.290 nan 0.000 0.527 124 G N -1.002 107.887 108.800 0.149 0.000 2.796 124 G HA2 0.437 4.404 3.960 0.010 0.000 0.226 124 G HA3 0.437 4.404 3.960 0.010 0.000 0.226 124 G C 1.531 176.335 174.900 -0.159 0.000 1.381 124 G CA 1.361 46.524 45.100 0.105 0.000 0.867 124 G HN 2.544 nan 8.290 nan 0.000 0.552 125 G N -2.441 106.279 108.800 -0.132 0.000 2.136 125 G HA2 -0.169 3.797 3.960 0.010 0.000 0.242 125 G HA3 -0.169 3.797 3.960 0.010 0.000 0.242 125 G C 0.347 175.066 174.900 -0.302 0.000 0.989 125 G CA 1.041 45.990 45.100 -0.250 0.000 0.682 125 G HN 1.538 nan 8.290 nan 0.000 0.522 126 W N 0.633 121.885 121.300 -0.081 0.000 2.351 126 W HA 0.592 5.257 4.660 0.009 0.000 0.311 126 W C 0.560 177.024 176.519 -0.092 0.000 1.168 126 W CA -0.431 56.868 57.345 -0.076 0.000 1.200 126 W CB 1.113 30.523 29.460 -0.083 0.000 1.221 126 W HN 0.031 nan 8.180 nan 0.000 0.519 127 T N 3.207 117.860 114.554 0.164 0.000 2.733 127 T HA 0.311 4.668 4.350 0.010 0.000 0.294 127 T C -0.205 174.559 174.700 0.107 0.000 0.956 127 T CA -0.604 61.540 62.100 0.074 0.000 0.987 127 T CB 0.455 69.356 68.868 0.056 0.000 0.920 127 T HN 0.086 nan 8.240 nan 0.000 0.470 128 V N 5.831 125.758 119.914 0.021 0.000 2.432 128 V HA 0.241 4.368 4.120 0.010 0.000 0.271 128 V C 0.624 176.790 176.094 0.121 0.000 1.046 128 V CA -0.337 61.953 62.300 -0.017 0.000 0.945 128 V CB 0.009 31.809 31.823 -0.039 0.000 0.992 128 V HN 0.969 nan 8.190 nan 0.000 0.471 129 F N 1.460 121.397 119.950 -0.022 0.000 2.704 129 F HA 0.483 5.018 4.527 0.013 0.000 0.304 129 F C 0.509 176.156 175.800 -0.255 0.000 1.094 129 F CA -0.108 57.844 58.000 -0.080 0.000 1.275 129 F CB 0.364 39.219 39.000 -0.241 0.000 1.073 129 F HN 0.435 nan 8.300 nan 0.000 0.586 130 Q N 1.969 121.419 119.800 -0.583 0.000 2.315 130 Q HA 0.439 4.785 4.340 0.010 0.000 0.273 130 Q C -1.678 173.965 176.000 -0.595 0.000 1.053 130 Q CA -0.571 54.966 55.803 -0.443 0.000 0.817 130 Q CB 2.815 31.541 28.738 -0.021 0.000 1.326 130 Q HN 0.543 nan 8.270 nan 0.000 0.423 131 R N 3.152 123.253 120.500 -0.665 0.000 2.510 131 R HA 0.462 4.809 4.340 0.010 0.000 0.287 131 R C -1.311 174.868 176.300 -0.201 0.000 1.084 131 R CA -0.504 55.330 56.100 -0.443 0.000 0.934 131 R CB 1.098 31.102 30.300 -0.494 0.000 1.201 131 R HN 0.535 nan 8.270 nan 0.000 0.431 132 R N 4.791 125.208 120.500 -0.137 0.000 2.562 132 R HA 0.420 4.766 4.340 0.010 0.000 0.298 132 R C 0.030 176.350 176.300 0.033 0.000 0.961 132 R CA -0.846 55.217 56.100 -0.061 0.000 0.881 132 R CB 1.766 32.023 30.300 -0.072 0.000 1.159 132 R HN 0.782 nan 8.270 nan 0.000 0.450 133 M N -1.433 118.206 119.600 0.064 0.000 2.309 133 M HA 0.218 4.705 4.480 0.010 0.000 0.438 133 M C -0.368 175.945 176.300 0.021 0.000 1.004 133 M CA -0.082 55.258 55.300 0.067 0.000 1.024 133 M CB 0.156 32.772 32.600 0.026 0.000 2.095 133 M HN 0.466 nan 8.290 nan 0.000 0.701 134 D N -1.161 119.098 120.400 -0.235 0.000 2.520 134 D HA 0.314 4.961 4.640 0.010 0.000 0.386 134 D C 1.199 176.959 176.300 -0.900 0.000 1.267 134 D CA 0.580 54.339 54.000 -0.402 0.000 0.958 134 D CB -0.468 40.258 40.800 -0.124 0.000 1.462 134 D HN 0.597 nan 8.370 nan 0.000 0.438 135 G N 0.754 108.789 108.800 -1.275 0.000 2.148 135 G HA2 -0.355 3.611 3.960 0.010 0.000 0.254 135 G HA3 -0.355 3.611 3.960 0.010 0.000 0.254 135 G C 1.219 175.991 174.900 -0.214 0.000 0.981 135 G CA 1.183 45.786 45.100 -0.829 0.000 0.670 135 G HN 0.970 nan 8.290 nan 0.000 0.528 136 S N -1.687 113.934 115.700 -0.131 0.000 2.447 136 S HA 0.316 4.792 4.470 0.010 0.000 0.233 136 S C 0.940 175.590 174.600 0.082 0.000 1.006 136 S CA 1.097 59.295 58.200 -0.004 0.000 0.957 136 S CB 0.406 63.613 63.200 0.011 0.000 0.773 136 S HN 0.937 nan 8.310 nan 0.000 0.507 137 V N 2.692 122.711 119.914 0.175 0.000 2.459 137 V HA 0.379 4.505 4.120 0.010 0.000 0.295 137 V C -0.451 175.865 176.094 0.370 0.000 1.029 137 V CA -1.003 61.461 62.300 0.272 0.000 0.874 137 V CB 1.563 33.615 31.823 0.382 0.000 0.985 137 V HN 0.245 nan 8.190 nan 0.000 0.438 138 D N 2.771 123.301 120.400 0.216 0.000 2.371 138 D HA 0.149 4.795 4.640 0.010 0.000 0.256 138 D C 0.145 176.559 176.300 0.190 0.000 1.193 138 D CA 0.183 54.306 54.000 0.207 0.000 0.881 138 D CB 0.757 41.600 40.800 0.071 0.000 1.143 138 D HN 0.376 nan 8.370 nan 0.000 0.473 139 F N 2.668 122.742 119.950 0.206 0.000 2.695 139 F HA 0.102 4.635 4.527 0.010 0.000 0.303 139 F C 0.509 176.497 175.800 0.315 0.000 1.091 139 F CA -0.400 57.787 58.000 0.312 0.000 1.300 139 F CB -0.132 39.119 39.000 0.417 0.000 1.071 139 F HN 0.400 nan 8.300 nan 0.000 0.578 140 Y N 3.191 123.614 120.300 0.206 0.000 2.667 140 Y HA 0.363 4.919 4.550 0.010 0.000 0.340 140 Y C 0.310 176.252 175.900 0.070 0.000 1.303 140 Y CA -0.759 57.434 58.100 0.155 0.000 1.769 140 Y CB -0.780 37.745 38.460 0.108 0.000 1.804 140 Y HN -0.105 nan 8.280 nan 0.000 0.451 141 R N 1.440 121.908 120.500 -0.053 0.000 2.902 141 R HA 0.305 4.652 4.340 0.010 0.000 0.258 141 R C -0.455 175.839 176.300 -0.010 0.000 1.071 141 R CA -0.981 55.010 56.100 -0.182 0.000 1.024 141 R CB 1.090 31.057 30.300 -0.554 0.000 1.184 141 R HN 0.475 nan 8.270 nan 0.000 0.492 142 D N -0.830 119.558 120.400 -0.019 0.000 2.451 142 D HA -0.062 4.585 4.640 0.010 0.000 0.259 142 D C 0.822 177.290 176.300 0.279 0.000 1.201 142 D CA -0.604 53.458 54.000 0.103 0.000 1.028 142 D CB 0.417 41.255 40.800 0.063 0.000 1.095 142 D HN 0.524 nan 8.370 nan 0.000 0.539 143 W N 0.262 121.641 121.300 0.133 0.000 2.335 143 W HA -0.265 4.399 4.660 0.008 0.000 0.311 143 W C 1.839 178.481 176.519 0.204 0.000 1.213 143 W CA 2.286 59.752 57.345 0.201 0.000 1.274 143 W CB -0.405 29.147 29.460 0.153 0.000 1.148 143 W HN 0.527 nan 8.180 nan 0.000 0.498 144 A N 0.749 123.742 122.820 0.288 0.000 1.908 144 A HA -0.117 4.210 4.320 0.010 0.000 0.218 144 A C 2.148 179.776 177.584 0.074 0.000 1.181 144 A CA 2.779 54.916 52.037 0.166 0.000 0.627 144 A CB -1.320 17.770 19.000 0.151 0.000 0.818 144 A HN 0.320 nan 8.150 nan 0.000 0.445 145 A N -1.565 121.287 122.820 0.053 0.000 1.877 145 A HA -0.090 4.236 4.320 0.010 0.000 0.216 145 A C 2.100 179.738 177.584 0.090 0.000 1.186 145 A CA 1.561 53.598 52.037 0.001 0.000 0.620 145 A CB -0.815 18.043 19.000 -0.237 0.000 0.822 145 A HN 0.585 nan 8.150 nan 0.000 0.443 146 Y N 0.016 120.349 120.300 0.055 0.000 2.293 146 Y HA -0.148 4.408 4.550 0.010 0.000 0.291 146 Y C 2.420 178.223 175.900 -0.162 0.000 1.137 146 Y CA 1.820 59.899 58.100 -0.035 0.000 1.202 146 Y CB -0.033 38.285 38.460 -0.236 0.000 0.990 146 Y HN 0.381 nan 8.280 nan 0.000 0.537 147 K N 0.840 121.142 120.400 -0.163 0.000 2.026 147 K HA -0.250 4.076 4.320 0.010 0.000 0.208 147 K C 1.946 178.500 176.600 -0.077 0.000 1.048 147 K CA 1.954 58.099 56.287 -0.236 0.000 0.929 147 K CB -0.131 32.291 32.500 -0.130 0.000 0.713 147 K HN 0.521 nan 8.250 nan 0.000 0.439 148 Q N -0.544 119.261 119.800 0.009 0.000 2.376 148 Q HA 0.164 4.511 4.340 0.010 0.000 0.206 148 Q C 0.330 176.351 176.000 0.035 0.000 0.921 148 Q CA 0.454 56.272 55.803 0.026 0.000 0.911 148 Q CB 0.502 29.264 28.738 0.040 0.000 1.032 148 Q HN 0.298 nan 8.270 nan 0.000 0.510 149 G N 1.033 109.890 108.800 0.094 0.000 2.663 149 G HA2 0.032 3.998 3.960 0.010 0.000 0.686 149 G HA3 0.032 3.998 3.960 0.010 0.000 0.686 149 G C -0.680 174.283 174.900 0.104 0.000 1.246 149 G CA -0.439 44.697 45.100 0.060 0.000 0.795 149 G HN 0.606 nan 8.290 nan 0.000 0.627 150 F N -1.081 118.863 119.950 -0.010 0.000 2.741 150 F HA 0.910 5.443 4.527 0.010 0.000 0.311 150 F C 0.677 176.464 175.800 -0.021 0.000 1.149 150 F CA 0.007 57.958 58.000 -0.081 0.000 0.930 150 F CB 1.148 40.024 39.000 -0.206 0.000 1.312 150 F HN 2.483 nan 8.300 nan 0.000 0.450 151 G N 0.690 109.614 108.800 0.205 0.000 2.378 151 G HA2 0.384 4.350 3.960 0.010 0.000 0.198 151 G HA3 0.384 4.350 3.960 0.010 0.000 0.198 151 G C -1.372 173.586 174.900 0.096 0.000 1.223 151 G CA -0.387 44.820 45.100 0.178 0.000 1.088 151 G HN 1.660 nan 8.290 nan 0.000 0.530 152 S N -1.120 114.660 115.700 0.133 0.000 2.547 152 S HA 0.567 5.044 4.470 0.010 0.000 0.281 152 S C 0.845 175.421 174.600 -0.040 0.000 1.118 152 S CA 0.402 58.604 58.200 0.003 0.000 0.947 152 S CB 1.828 65.050 63.200 0.037 0.000 1.053 152 S HN 0.692 nan 8.310 nan 0.000 0.482 153 Q N 2.317 121.874 119.800 -0.405 0.000 2.291 153 Q HA -0.046 4.300 4.340 0.010 0.000 0.206 153 Q C 0.929 176.870 176.000 -0.099 0.000 0.976 153 Q CA 1.256 56.603 55.803 -0.760 0.000 0.875 153 Q CB -0.255 27.509 28.738 -1.623 0.000 0.927 153 Q HN 0.644 nan 8.270 nan 0.000 0.450 154 L N -1.134 120.061 121.223 -0.047 0.000 2.554 154 L HA 0.097 4.443 4.340 0.010 0.000 0.226 154 L C 1.104 178.064 176.870 0.151 0.000 1.137 154 L CA 0.902 55.779 54.840 0.062 0.000 0.863 154 L CB 0.112 42.174 42.059 0.005 0.000 0.985 154 L HN 0.178 nan 8.230 nan 0.000 0.451 155 G N -1.935 106.997 108.800 0.221 0.000 3.319 155 G HA2 0.232 4.198 3.960 0.010 0.000 0.158 155 G HA3 0.232 4.198 3.960 0.010 0.000 0.158 155 G C -0.926 174.182 174.900 0.347 0.000 1.205 155 G CA -0.513 44.726 45.100 0.232 0.000 1.252 155 G HN 0.055 nan 8.290 nan 0.000 0.668 156 E N 0.191 120.568 120.200 0.296 0.000 2.301 156 E HA 0.560 4.916 4.350 0.010 0.000 0.275 156 E C -1.120 175.759 176.600 0.465 0.000 1.030 156 E CA -0.249 56.349 56.400 0.330 0.000 0.852 156 E CB 1.518 31.430 29.700 0.354 0.000 1.060 156 E HN 0.458 nan 8.360 nan 0.000 0.401 157 F N -0.788 119.372 119.950 0.349 0.000 2.719 157 F HA 0.469 5.002 4.527 0.010 0.000 0.309 157 F C -1.924 173.973 175.800 0.161 0.000 1.138 157 F CA -1.268 56.808 58.000 0.126 0.000 0.943 157 F CB 1.131 40.192 39.000 0.102 0.000 1.304 157 F HN 0.500 nan 8.300 nan 0.000 0.445 158 W N 5.338 126.409 121.300 -0.382 0.000 2.471 158 W HA 0.416 5.082 4.660 0.009 0.000 0.318 158 W C -0.331 176.162 176.519 -0.043 0.000 1.034 158 W CA -0.954 56.220 57.345 -0.285 0.000 1.224 158 W CB 2.167 31.129 29.460 -0.830 0.000 1.335 158 W HN 0.864 nan 8.180 nan 0.000 0.452 159 L N 5.396 126.494 121.223 -0.209 0.000 2.201 159 L HA 0.215 4.561 4.340 0.010 0.000 0.212 159 L C 0.780 177.526 176.870 -0.208 0.000 1.105 159 L CA 2.327 57.118 54.840 -0.081 0.000 0.775 159 L CB -0.700 41.365 42.059 0.009 0.000 0.913 159 L HN 0.671 nan 8.230 nan 0.000 0.440 160 G N -1.437 107.115 108.800 -0.413 0.000 2.841 160 G HA2 -0.187 3.779 3.960 0.010 0.000 0.684 160 G HA3 -0.187 3.779 3.960 0.010 0.000 0.684 160 G C 0.001 174.768 174.900 -0.221 0.000 1.273 160 G CA -0.140 44.887 45.100 -0.121 0.000 0.811 160 G HN 0.081 nan 8.290 nan 0.000 0.631 161 N N 0.538 119.089 118.700 -0.249 0.000 2.188 161 N HA -0.063 4.684 4.740 0.010 0.000 0.184 161 N C 1.680 176.910 175.510 -0.467 0.000 1.018 161 N CA 1.441 54.106 53.050 -0.641 0.000 0.858 161 N CB -0.045 37.461 38.487 -1.634 0.000 0.989 161 N HN 0.642 nan 8.380 nan 0.000 0.426 162 D N 0.928 121.180 120.400 -0.246 0.000 2.117 162 D HA -0.090 4.556 4.640 0.010 0.000 0.197 162 D C 1.446 177.769 176.300 0.038 0.000 0.987 162 D CA 0.811 54.839 54.000 0.047 0.000 0.829 162 D CB -0.293 40.558 40.800 0.085 0.000 0.961 162 D HN 0.223 nan 8.370 nan 0.000 0.460 163 N N 0.697 119.367 118.700 -0.049 0.000 2.120 163 N HA -0.082 4.665 4.740 0.010 0.000 0.188 163 N C 2.156 177.615 175.510 -0.086 0.000 1.024 163 N CA 0.489 53.503 53.050 -0.059 0.000 0.852 163 N CB -0.295 38.144 38.487 -0.080 0.000 1.003 163 N HN 0.291 nan 8.380 nan 0.000 0.424 164 I N 0.602 121.075 120.570 -0.160 0.000 2.252 164 I HA -0.258 3.918 4.170 0.010 0.000 0.245 164 I C 2.468 178.529 176.117 -0.093 0.000 1.102 164 I CA 1.001 62.173 61.300 -0.212 0.000 1.385 164 I CB -0.454 37.296 38.000 -0.416 0.000 1.064 164 I HN 0.306 nan 8.210 nan 0.000 0.414 165 H N 1.659 120.679 119.070 -0.084 0.000 2.289 165 H HA -0.235 4.325 4.556 0.007 0.000 0.296 165 H C 2.224 177.548 175.328 -0.008 0.000 1.091 165 H CA 2.023 58.069 56.048 -0.004 0.000 1.274 165 H CB 0.191 30.020 29.762 0.112 0.000 1.364 165 H HN 0.351 nan 8.280 nan 0.000 0.490 166 A N 1.140 123.871 122.820 -0.148 0.000 1.933 166 A HA -0.095 4.231 4.320 0.010 0.000 0.218 166 A C 2.787 180.280 177.584 -0.152 0.000 1.175 166 A CA 1.224 53.154 52.037 -0.177 0.000 0.628 166 A CB -0.809 18.170 19.000 -0.034 0.000 0.814 166 A HN 0.453 nan 8.150 nan 0.000 0.444 167 L N -0.271 120.890 121.223 -0.103 0.000 2.217 167 L HA -0.094 4.252 4.340 0.010 0.000 0.211 167 L C 2.402 179.238 176.870 -0.057 0.000 1.107 167 L CA 1.621 56.423 54.840 -0.063 0.000 0.783 167 L CB -0.205 41.833 42.059 -0.036 0.000 0.919 167 L HN 0.651 nan 8.230 nan 0.000 0.442 168 T N -5.073 109.424 114.554 -0.096 0.000 3.054 168 T HA 0.294 4.650 4.350 0.010 0.000 0.255 168 T C 1.566 176.195 174.700 -0.118 0.000 1.035 168 T CA 0.359 62.419 62.100 -0.066 0.000 0.941 168 T CB 0.515 69.354 68.868 -0.049 0.000 1.026 168 T HN 0.158 nan 8.240 nan 0.000 0.533 169 A N 2.178 124.880 122.820 -0.195 0.000 1.873 169 A HA 0.047 4.373 4.320 0.010 0.000 0.215 169 A C 1.659 179.187 177.584 -0.093 0.000 1.186 169 A CA 0.574 52.493 52.037 -0.197 0.000 0.616 169 A CB -0.387 18.431 19.000 -0.303 0.000 0.823 169 A HN 0.695 nan 8.150 nan 0.000 0.442 170 Q N -0.314 119.443 119.800 -0.072 0.000 2.259 170 Q HA 0.455 4.801 4.340 0.010 0.000 0.249 170 Q C 0.645 176.629 176.000 -0.027 0.000 0.914 170 Q CA 0.148 55.927 55.803 -0.040 0.000 0.904 170 Q CB 0.614 29.333 28.738 -0.033 0.000 1.213 170 Q HN 1.233 nan 8.270 nan 0.000 0.428 171 G N 2.108 110.897 108.800 -0.018 0.000 2.566 171 G HA2 -0.287 3.679 3.960 0.010 0.000 0.280 171 G HA3 -0.287 3.679 3.960 0.010 0.000 0.280 171 G C -0.654 174.244 174.900 -0.003 0.000 1.225 171 G CA 0.157 45.250 45.100 -0.011 0.000 0.966 171 G HN 1.160 nan 8.290 nan 0.000 0.560 172 S N -0.841 114.862 115.700 0.005 0.000 2.619 172 S HA 0.689 5.166 4.470 0.010 0.000 0.280 172 S C -0.493 174.131 174.600 0.040 0.000 1.150 172 S CA 0.544 58.759 58.200 0.024 0.000 0.978 172 S CB 1.457 64.672 63.200 0.026 0.000 1.041 172 S HN 1.364 nan 8.310 nan 0.000 0.485 173 S N 3.637 119.386 115.700 0.082 0.000 2.478 173 S HA 0.413 4.889 4.470 0.010 0.000 0.312 173 S C -0.498 174.220 174.600 0.198 0.000 1.094 173 S CA -0.882 57.391 58.200 0.122 0.000 1.081 173 S CB 1.310 64.608 63.200 0.163 0.000 1.007 173 S HN 0.787 nan 8.310 nan 0.000 0.475 174 E N 1.138 121.448 120.200 0.184 0.000 2.374 174 E HA 0.330 4.686 4.350 0.010 0.000 0.260 174 E C -0.777 176.046 176.600 0.372 0.000 1.101 174 E CA -0.555 56.011 56.400 0.276 0.000 0.907 174 E CB 0.695 30.552 29.700 0.262 0.000 1.014 174 E HN 0.323 nan 8.360 nan 0.000 0.427 175 L N 1.568 123.005 121.223 0.357 0.000 2.346 175 L HA 0.418 4.764 4.340 0.010 0.000 0.276 175 L C -0.886 176.101 176.870 0.194 0.000 1.006 175 L CA -0.304 54.661 54.840 0.208 0.000 0.817 175 L CB 1.457 43.519 42.059 0.004 0.000 1.272 175 L HN 0.406 nan 8.230 nan 0.000 0.421 176 R N 3.677 124.127 120.500 -0.082 0.000 2.599 176 R HA 0.746 5.093 4.340 0.010 0.000 0.295 176 R C -1.982 174.147 176.300 -0.286 0.000 0.963 176 R CA -0.696 55.224 56.100 -0.300 0.000 0.883 176 R CB 2.087 31.786 30.300 -1.001 0.000 1.171 176 R HN 0.573 nan 8.270 nan 0.000 0.450 177 V N 4.514 124.313 119.914 -0.191 0.000 2.409 177 V HA 0.417 4.543 4.120 0.010 0.000 0.291 177 V C -1.280 174.632 176.094 -0.303 0.000 1.020 177 V CA -0.473 61.656 62.300 -0.285 0.000 0.848 177 V CB 1.720 33.324 31.823 -0.366 0.000 0.990 177 V HN 0.816 nan 8.190 nan 0.000 0.430 178 D N 6.561 126.788 120.400 -0.288 0.000 2.278 178 D HA 0.556 5.202 4.640 0.010 0.000 0.245 178 D C -0.769 175.398 176.300 -0.222 0.000 1.052 178 D CA -0.040 53.863 54.000 -0.161 0.000 0.834 178 D CB 2.280 43.013 40.800 -0.112 0.000 1.194 178 D HN 0.464 nan 8.370 nan 0.000 0.481 179 L N 1.325 122.422 121.223 -0.209 0.000 2.381 179 L HA 0.599 4.945 4.340 0.010 0.000 0.268 179 L C -0.689 176.166 176.870 -0.025 0.000 0.997 179 L CA -1.064 53.584 54.840 -0.320 0.000 0.818 179 L CB 2.481 44.027 42.059 -0.855 0.000 1.310 179 L HN -0.011 nan 8.230 nan 0.000 0.416 180 V N 0.406 120.355 119.914 0.057 0.000 2.638 180 V HA 0.319 4.445 4.120 0.010 0.000 0.306 180 V C -0.746 175.484 176.094 0.228 0.000 1.052 180 V CA -0.830 61.552 62.300 0.136 0.000 0.885 180 V CB 1.933 33.772 31.823 0.027 0.000 0.999 180 V HN 0.850 nan 8.190 nan 0.000 0.424 181 D N 2.465 123.003 120.400 0.229 0.000 2.451 181 D HA 0.250 4.897 4.640 0.010 0.000 0.259 181 D C 0.498 176.815 176.300 0.029 0.000 1.201 181 D CA -0.553 53.544 54.000 0.162 0.000 1.028 181 D CB 0.619 41.445 40.800 0.045 0.000 1.095 181 D HN 0.281 nan 8.370 nan 0.000 0.539 182 F N -1.314 118.756 119.950 0.200 0.000 2.811 182 F HA 0.131 4.665 4.527 0.010 0.000 0.301 182 F C 1.313 177.174 175.800 0.102 0.000 1.151 182 F CA 0.279 58.355 58.000 0.127 0.000 1.412 182 F CB 0.061 39.112 39.000 0.084 0.000 1.113 182 F HN 0.232 nan 8.300 nan 0.000 0.579 183 E N -0.606 119.725 120.200 0.218 0.000 2.499 183 E HA 0.279 4.636 4.350 0.010 0.000 0.199 183 E C 1.512 178.160 176.600 0.081 0.000 1.016 183 E CA 0.356 56.834 56.400 0.131 0.000 0.933 183 E CB 0.227 29.985 29.700 0.097 0.000 1.050 183 E HN 0.208 nan 8.360 nan 0.000 0.462 184 G N 0.974 109.817 108.800 0.072 0.000 2.159 184 G HA2 -0.283 3.683 3.960 0.010 0.000 0.256 184 G HA3 -0.283 3.683 3.960 0.010 0.000 0.256 184 G C -0.133 174.802 174.900 0.059 0.000 0.977 184 G CA -0.225 44.906 45.100 0.051 0.000 0.652 184 G HN 0.239 nan 8.290 nan 0.000 0.531 185 N N 0.897 119.636 118.700 0.066 0.000 2.422 185 N HA 0.231 4.978 4.740 0.010 0.000 0.264 185 N C -0.384 175.198 175.510 0.120 0.000 1.063 185 N CA -0.128 52.965 53.050 0.072 0.000 0.959 185 N CB 0.647 39.156 38.487 0.037 0.000 1.087 185 N HN 0.539 nan 8.380 nan 0.000 0.483 186 H N 2.263 121.343 119.070 0.018 0.000 2.517 186 H HA 0.217 4.779 4.556 0.010 0.000 0.317 186 H C -0.853 174.490 175.328 0.025 0.000 1.080 186 H CA -0.217 55.834 56.048 0.005 0.000 1.301 186 H CB 1.054 30.806 29.762 -0.017 0.000 1.425 186 H HN 0.463 nan 8.280 nan 0.000 0.471 187 Q N 4.066 123.633 119.800 -0.387 0.000 2.433 187 Q HA 0.372 4.718 4.340 0.010 0.000 0.279 187 Q C -1.365 174.385 176.000 -0.415 0.000 1.105 187 Q CA -1.078 54.493 55.803 -0.386 0.000 0.815 187 Q CB 2.984 31.592 28.738 -0.216 0.000 1.403 187 Q HN 0.581 nan 8.270 nan 0.000 0.435 188 F N -1.266 118.395 119.950 -0.482 0.000 2.662 188 F HA 0.931 5.464 4.527 0.010 0.000 0.312 188 F C -1.870 173.764 175.800 -0.277 0.000 1.113 188 F CA -1.142 56.613 58.000 -0.408 0.000 0.951 188 F CB 1.195 39.988 39.000 -0.345 0.000 1.344 188 F HN 0.562 nan 8.300 nan 0.000 0.462 189 A N 2.254 124.944 122.820 -0.217 0.000 2.449 189 A HA 0.800 5.127 4.320 0.010 0.000 0.302 189 A C -1.471 176.148 177.584 0.059 0.000 1.048 189 A CA -0.968 51.021 52.037 -0.081 0.000 0.708 189 A CB 1.782 20.902 19.000 0.200 0.000 1.274 189 A HN 0.782 nan 8.150 nan 0.000 0.410 190 K N 0.694 121.029 120.400 -0.109 0.000 2.375 190 K HA 0.636 4.962 4.320 0.010 0.000 0.249 190 K C -1.952 174.445 176.600 -0.338 0.000 0.942 190 K CA -0.395 55.858 56.287 -0.056 0.000 0.806 190 K CB 2.164 34.685 32.500 0.036 0.000 1.227 190 K HN 0.662 nan 8.250 nan 0.000 0.430 191 Y N 0.529 120.938 120.300 0.182 0.000 2.477 191 Y HA 0.209 4.765 4.550 0.010 0.000 0.347 191 Y C 1.076 177.079 175.900 0.171 0.000 0.981 191 Y CA -0.857 57.366 58.100 0.206 0.000 1.033 191 Y CB 2.038 40.657 38.460 0.265 0.000 1.245 191 Y HN 0.554 nan 8.280 nan 0.000 0.455 192 K N 1.148 121.703 120.400 0.258 0.000 2.097 192 K HA -0.056 4.271 4.320 0.010 0.000 0.206 192 K C 0.007 176.722 176.600 0.193 0.000 1.049 192 K CA 1.398 57.791 56.287 0.177 0.000 0.933 192 K CB 0.168 32.743 32.500 0.125 0.000 0.717 192 K HN 0.678 nan 8.250 nan 0.000 0.442 193 S N -1.690 114.151 115.700 0.234 0.000 2.579 193 S HA 0.570 5.046 4.470 0.010 0.000 0.272 193 S C -1.265 173.502 174.600 0.279 0.000 1.141 193 S CA -1.065 57.261 58.200 0.209 0.000 0.843 193 S CB 1.588 64.862 63.200 0.124 0.000 1.122 193 S HN 0.147 nan 8.310 nan 0.000 0.468 194 F N 0.935 120.914 119.950 0.048 0.000 2.623 194 F HA 0.716 5.252 4.527 0.015 0.000 0.323 194 F C -1.252 174.526 175.800 -0.038 0.000 1.158 194 F CA -0.294 57.700 58.000 -0.009 0.000 1.030 194 F CB 1.395 40.417 39.000 0.038 0.000 1.280 194 F HN 0.971 nan 8.300 nan 0.000 0.474 195 K N 5.793 125.770 120.400 -0.704 0.000 2.498 195 K HA 0.736 5.062 4.320 0.010 0.000 0.254 195 K C -1.937 174.252 176.600 -0.686 0.000 0.933 195 K CA -0.899 55.066 56.287 -0.537 0.000 0.806 195 K CB 2.325 34.693 32.500 -0.221 0.000 1.301 195 K HN 0.614 nan 8.250 nan 0.000 0.432 196 V N 1.072 120.731 119.914 -0.425 0.000 2.555 196 V HA 0.881 5.008 4.120 0.010 0.000 0.302 196 V C -0.088 176.115 176.094 0.181 0.000 1.038 196 V CA -0.487 61.735 62.300 -0.129 0.000 0.887 196 V CB 1.109 32.944 31.823 0.018 0.000 0.991 196 V HN 0.930 nan 8.190 nan 0.000 0.434 197 A N 4.042 126.975 122.820 0.188 0.000 2.267 197 A HA 0.599 4.925 4.320 0.010 0.000 0.271 197 A C 0.298 177.841 177.584 -0.068 0.000 1.131 197 A CA 0.222 52.357 52.037 0.162 0.000 0.818 197 A CB -0.019 19.042 19.000 0.102 0.000 1.118 197 A HN 1.250 nan 8.150 nan 0.000 0.501 198 D N -1.172 118.954 120.400 -0.457 0.000 2.414 198 D HA 0.075 4.721 4.640 0.010 0.000 0.251 198 D C 0.771 176.770 176.300 -0.501 0.000 1.252 198 D CA 0.128 53.722 54.000 -0.677 0.000 0.999 198 D CB 0.197 40.655 40.800 -0.569 0.000 1.093 198 D HN 0.642 nan 8.370 nan 0.000 0.515 199 E N -0.756 119.111 120.200 -0.555 0.000 2.153 199 E HA -0.194 4.162 4.350 0.010 0.000 0.194 199 E C 1.980 178.389 176.600 -0.317 0.000 0.988 199 E CA 0.960 56.934 56.400 -0.709 0.000 0.811 199 E CB -0.266 29.257 29.700 -0.295 0.000 0.746 199 E HN 0.542 nan 8.360 nan 0.000 0.466 200 A N 0.959 123.660 122.820 -0.200 0.000 1.940 200 A HA -0.205 4.122 4.320 0.010 0.000 0.219 200 A C 1.834 179.347 177.584 -0.119 0.000 1.176 200 A CA 1.508 53.468 52.037 -0.128 0.000 0.631 200 A CB -0.281 18.670 19.000 -0.082 0.000 0.814 200 A HN 0.304 nan 8.150 nan 0.000 0.446 201 E N -0.435 119.713 120.200 -0.088 0.000 2.423 201 E HA 0.093 4.450 4.350 0.010 0.000 0.198 201 E C -0.539 176.137 176.600 0.127 0.000 1.038 201 E CA -0.265 56.163 56.400 0.047 0.000 1.011 201 E CB -0.070 29.712 29.700 0.136 0.000 1.118 201 E HN 0.223 nan 8.360 nan 0.000 0.451 202 K N 0.024 120.394 120.400 -0.050 0.000 3.035 202 K HA -0.250 4.077 4.320 0.010 0.000 0.262 202 K C -0.795 176.055 176.600 0.418 0.000 1.024 202 K CA 0.974 57.353 56.287 0.153 0.000 0.748 202 K CB -2.661 29.860 32.500 0.036 0.000 1.247 202 K HN 0.527 nan 8.250 nan 0.000 0.482 203 Y N -1.759 118.744 120.300 0.339 0.000 3.491 203 Y HA -0.293 4.264 4.550 0.011 0.000 0.215 203 Y C 0.911 177.091 175.900 0.467 0.000 1.219 203 Y CA 1.336 59.609 58.100 0.289 0.000 1.485 203 Y CB -1.954 36.586 38.460 0.134 0.000 1.450 203 Y HN 0.285 nan 8.280 nan 0.000 0.603 204 K N 0.874 121.574 120.400 0.499 0.000 2.524 204 K HA 0.162 4.488 4.320 0.010 0.000 0.279 204 K C 0.232 176.902 176.600 0.117 0.000 0.993 204 K CA -0.368 56.148 56.287 0.382 0.000 1.030 204 K CB 0.293 32.938 32.500 0.241 0.000 0.891 204 K HN 0.285 nan 8.250 nan 0.000 0.488 205 L N 5.559 126.706 121.223 -0.128 0.000 2.319 205 L HA 0.192 4.539 4.340 0.010 0.000 0.280 205 L C -1.139 175.519 176.870 -0.353 0.000 1.099 205 L CA 0.069 54.563 54.840 -0.578 0.000 0.828 205 L CB 1.288 42.692 42.059 -1.092 0.000 1.150 205 L HN 0.323 nan 8.230 nan 0.000 0.442 206 V N 7.005 126.697 119.914 -0.371 0.000 2.325 206 V HA 0.392 4.518 4.120 0.010 0.000 0.280 206 V C -0.448 175.514 176.094 -0.220 0.000 1.016 206 V CA -0.515 61.649 62.300 -0.227 0.000 0.818 206 V CB 1.114 32.844 31.823 -0.155 0.000 1.019 206 V HN 0.635 nan 8.190 nan 0.000 0.434 207 L N 4.563 125.702 121.223 -0.140 0.000 2.322 207 L HA 0.934 5.280 4.340 0.010 0.000 0.281 207 L C 0.666 177.569 176.870 0.054 0.000 1.014 207 L CA 0.399 55.210 54.840 -0.048 0.000 0.815 207 L CB 1.685 43.683 42.059 -0.102 0.000 1.247 207 L HN 0.616 nan 8.230 nan 0.000 0.421 208 G N 2.672 111.556 108.800 0.140 0.000 2.525 208 G HA2 0.574 4.541 3.960 0.010 0.000 0.287 208 G HA3 0.574 4.541 3.960 0.010 0.000 0.287 208 G C -0.670 174.389 174.900 0.265 0.000 1.350 208 G CA -0.357 44.844 45.100 0.168 0.000 1.039 208 G HN 0.981 nan 8.290 nan 0.000 0.513 209 A N -0.775 122.175 122.820 0.217 0.000 2.511 209 A HA 0.382 4.709 4.320 0.010 0.000 0.242 209 A C -0.020 177.740 177.584 0.292 0.000 1.069 209 A CA -0.359 51.816 52.037 0.230 0.000 0.763 209 A CB -0.244 18.837 19.000 0.135 0.000 1.001 209 A HN 0.708 nan 8.150 nan 0.000 0.498 210 F N 3.408 123.439 119.950 0.135 0.000 2.578 210 F HA 0.203 4.736 4.527 0.009 0.000 0.376 210 F C 1.024 176.755 175.800 -0.115 0.000 1.085 210 F CA 0.154 58.075 58.000 -0.130 0.000 1.260 210 F CB 0.710 39.659 39.000 -0.084 0.000 1.095 210 F HN 0.294 nan 8.300 nan 0.000 0.573 211 V N 5.175 124.614 119.914 -0.793 0.000 2.575 211 V HA 0.361 4.487 4.120 0.010 0.000 0.242 211 V C 1.193 176.753 176.094 -0.889 0.000 1.045 211 V CA 1.050 62.993 62.300 -0.595 0.000 1.065 211 V CB -0.454 31.183 31.823 -0.309 0.000 0.717 211 V HN 1.143 nan 8.190 nan 0.000 0.467 212 G N -1.776 106.074 108.800 -1.583 0.000 2.350 212 G HA2 0.538 4.504 3.960 0.010 0.000 0.282 212 G HA3 0.538 4.504 3.960 0.010 0.000 0.282 212 G C -0.344 174.083 174.900 -0.789 0.000 1.314 212 G CA 0.029 44.458 45.100 -1.117 0.000 0.915 212 G HN 1.327 nan 8.290 nan 0.000 0.499 213 G N -2.088 106.342 108.800 -0.616 0.000 2.402 213 G HA2 0.488 4.454 3.960 0.010 0.000 0.666 213 G HA3 0.488 4.454 3.960 0.010 0.000 0.666 213 G C 0.852 175.372 174.900 -0.634 0.000 1.402 213 G CA 0.710 45.084 45.100 -1.209 0.000 0.920 213 G HN 2.178 nan 8.290 nan 0.000 0.651 214 S N -0.522 114.759 115.700 -0.700 0.000 2.469 214 S HA 0.171 4.648 4.470 0.010 0.000 0.238 214 S C 2.347 176.829 174.600 -0.198 0.000 0.998 214 S CA 1.771 59.791 58.200 -0.300 0.000 0.957 214 S CB 0.103 63.178 63.200 -0.209 0.000 0.764 214 S HN 2.049 nan 8.310 nan 0.000 0.514 215 A N 1.404 124.067 122.820 -0.263 0.000 2.123 215 A HA 0.541 4.868 4.320 0.010 0.000 0.214 215 A C 1.511 179.217 177.584 0.204 0.000 1.152 215 A CA 0.570 52.538 52.037 -0.115 0.000 0.728 215 A CB -1.185 17.528 19.000 -0.478 0.000 0.814 215 A HN 1.426 nan 8.150 nan 0.000 0.464 216 G N -0.318 108.582 108.800 0.166 0.000 2.750 216 G HA2 -0.207 3.759 3.960 0.010 0.000 0.228 216 G HA3 -0.207 3.759 3.960 0.010 0.000 0.228 216 G C -0.361 174.592 174.900 0.088 0.000 1.367 216 G CA -0.018 45.177 45.100 0.157 0.000 0.871 216 G HN 0.852 nan 8.290 nan 0.000 0.560 217 N N 0.050 118.496 118.700 -0.423 0.000 2.546 217 N HA 0.568 5.314 4.740 0.010 0.000 0.238 217 N C 0.345 175.627 175.510 -0.379 0.000 0.984 217 N CA 0.125 52.789 53.050 -0.644 0.000 0.935 217 N CB 1.020 38.735 38.487 -1.288 0.000 1.122 217 N HN 0.477 nan 8.380 nan 0.000 0.510 218 S N 2.803 118.166 115.700 -0.561 0.000 2.664 218 S HA 0.212 4.688 4.470 0.010 0.000 0.245 218 S C 0.768 175.083 174.600 -0.476 0.000 1.019 218 S CA -0.317 57.398 58.200 -0.809 0.000 0.996 218 S CB 0.194 62.485 63.200 -1.515 0.000 0.878 218 S HN 0.509 nan 8.310 nan 0.000 0.493 219 L N 0.639 121.777 121.223 -0.142 0.000 2.685 219 L HA 0.300 4.646 4.340 0.010 0.000 0.235 219 L C 1.965 178.860 176.870 0.041 0.000 1.070 219 L CA 1.141 56.001 54.840 0.033 0.000 0.888 219 L CB -0.546 41.456 42.059 -0.095 0.000 1.203 219 L HN 0.111 nan 8.230 nan 0.000 0.499 220 T N -0.497 114.087 114.554 0.050 0.000 2.759 220 T HA -0.141 4.216 4.350 0.010 0.000 0.269 220 T C 1.611 176.313 174.700 0.004 0.000 1.042 220 T CA 1.392 63.523 62.100 0.053 0.000 1.140 220 T CB -0.632 68.296 68.868 0.100 0.000 0.864 220 T HN 0.511 nan 8.240 nan 0.000 0.455 221 G N 0.103 108.882 108.800 -0.035 0.000 2.586 221 G HA2 -0.182 3.784 3.960 0.010 0.000 0.215 221 G HA3 -0.182 3.784 3.960 0.010 0.000 0.215 221 G C 1.153 175.917 174.900 -0.227 0.000 1.128 221 G CA 0.370 45.393 45.100 -0.129 0.000 0.774 221 G HN 0.566 nan 8.290 nan 0.000 0.543 222 H N -0.722 118.366 119.070 0.029 0.000 2.622 222 H HA 0.091 4.653 4.556 0.009 0.000 0.269 222 H C 0.710 176.008 175.328 -0.050 0.000 0.977 222 H CA -0.356 55.721 56.048 0.049 0.000 1.179 222 H CB 0.278 30.103 29.762 0.104 0.000 1.458 222 H HN 0.304 nan 8.280 nan 0.000 0.531 223 N N 1.843 120.540 118.700 -0.006 0.000 2.353 223 N HA -0.150 4.596 4.740 0.010 0.000 0.248 223 N C 0.647 176.111 175.510 -0.077 0.000 1.240 223 N CA 0.602 53.607 53.050 -0.074 0.000 0.862 223 N CB 0.243 38.700 38.487 -0.051 0.000 1.086 223 N HN 0.118 nan 8.380 nan 0.000 0.453 224 N N 0.613 119.242 118.700 -0.118 0.000 2.828 224 N HA -0.239 4.507 4.740 0.010 0.000 0.248 224 N C -1.513 173.880 175.510 -0.195 0.000 1.044 224 N CA 0.789 53.755 53.050 -0.140 0.000 0.851 224 N CB -1.391 37.028 38.487 -0.114 0.000 1.136 224 N HN 0.632 nan 8.380 nan 0.000 0.572 225 N N 0.096 118.742 118.700 -0.090 0.000 2.473 225 N HA 0.254 5.001 4.740 0.010 0.000 0.291 225 N C -0.074 175.517 175.510 0.134 0.000 1.083 225 N CA -0.195 52.837 53.050 -0.031 0.000 0.951 225 N CB 0.342 38.939 38.487 0.184 0.000 1.164 225 N HN 0.081 nan 8.380 nan 0.000 0.480 226 F N 0.786 120.924 119.950 0.313 0.000 2.490 226 F HA 0.113 4.644 4.527 0.008 0.000 0.336 226 F C 1.118 177.212 175.800 0.490 0.000 1.178 226 F CA -0.500 57.734 58.000 0.390 0.000 1.301 226 F CB 0.408 39.575 39.000 0.278 0.000 1.175 226 F HN 0.352 nan 8.300 nan 0.000 0.593 227 F N 1.117 121.412 119.950 0.575 0.000 2.429 227 F HA 0.324 4.857 4.527 0.009 0.000 0.348 227 F C 0.127 176.181 175.800 0.423 0.000 1.109 227 F CA 0.100 58.213 58.000 0.188 0.000 1.232 227 F CB 0.572 39.577 39.000 0.007 0.000 1.157 227 F HN 0.248 nan 8.300 nan 0.000 0.564 228 S N 2.073 117.691 115.700 -0.136 0.000 2.548 228 S HA 0.659 5.135 4.470 0.010 0.000 0.286 228 S C -0.585 173.997 174.600 -0.031 0.000 1.098 228 S CA -0.727 57.573 58.200 0.166 0.000 0.930 228 S CB 1.904 65.254 63.200 0.251 0.000 1.070 228 S HN 0.781 nan 8.310 nan 0.000 0.480 229 T N -1.400 113.294 114.554 0.233 0.000 2.888 229 T HA 0.454 4.810 4.350 0.010 0.000 0.288 229 T C 1.073 175.844 174.700 0.117 0.000 1.063 229 T CA -1.085 61.097 62.100 0.137 0.000 1.010 229 T CB 1.151 70.183 68.868 0.273 0.000 1.214 229 T HN 0.598 nan 8.240 nan 0.000 0.533 230 K N 0.602 121.017 120.400 0.026 0.000 2.113 230 K HA -0.193 4.133 4.320 0.010 0.000 0.208 230 K C 1.050 177.662 176.600 0.020 0.000 1.047 230 K CA 2.173 58.460 56.287 -0.000 0.000 0.928 230 K CB -0.548 31.839 32.500 -0.189 0.000 0.716 230 K HN 0.734 nan 8.250 nan 0.000 0.446 231 D N -0.070 120.353 120.400 0.037 0.000 2.349 231 D HA -0.058 4.589 4.640 0.010 0.000 0.214 231 D C 0.057 176.365 176.300 0.014 0.000 1.063 231 D CA 0.106 54.124 54.000 0.031 0.000 0.847 231 D CB 0.239 41.062 40.800 0.039 0.000 0.933 231 D HN 0.351 nan 8.370 nan 0.000 0.513 232 Q N 0.890 120.715 119.800 0.043 0.000 2.589 232 Q HA 0.133 4.479 4.340 0.010 0.000 0.245 232 Q C -1.812 174.186 176.000 -0.003 0.000 0.931 232 Q CA -0.544 55.215 55.803 -0.074 0.000 0.730 232 Q CB 1.212 29.746 28.738 -0.340 0.000 1.315 232 Q HN -0.110 nan 8.270 nan 0.000 0.469 233 D N 2.726 123.118 120.400 -0.013 0.000 2.365 233 D HA 0.149 4.796 4.640 0.010 0.000 0.237 233 D C -0.297 176.029 176.300 0.043 0.000 1.190 233 D CA 0.009 54.034 54.000 0.043 0.000 0.867 233 D CB 0.699 41.517 40.800 0.030 0.000 1.050 233 D HN 0.481 nan 8.370 nan 0.000 0.491 234 N N 3.010 121.786 118.700 0.126 0.000 2.238 234 N HA 0.056 4.802 4.740 0.010 0.000 0.235 234 N C -0.360 175.361 175.510 0.352 0.000 1.209 234 N CA -0.323 52.842 53.050 0.193 0.000 0.879 234 N CB 0.557 39.155 38.487 0.185 0.000 1.136 234 N HN 0.541 nan 8.380 nan 0.000 0.517 235 D N -0.486 120.078 120.400 0.273 0.000 2.414 235 D HA 0.076 4.722 4.640 0.010 0.000 0.259 235 D C 1.172 177.604 176.300 0.220 0.000 1.269 235 D CA -0.576 53.595 54.000 0.284 0.000 1.028 235 D CB 0.674 41.643 40.800 0.282 0.000 1.093 235 D HN -0.106 nan 8.370 nan 0.000 0.545 236 V N -3.118 116.907 119.914 0.184 0.000 2.993 236 V HA 0.357 4.484 4.120 0.010 0.000 0.377 236 V C 0.112 176.267 176.094 0.102 0.000 1.318 236 V CA -0.480 61.897 62.300 0.128 0.000 1.312 236 V CB -0.740 31.140 31.823 0.095 0.000 1.342 236 V HN 0.468 nan 8.190 nan 0.000 0.544 237 S N -0.239 115.526 115.700 0.107 0.000 2.532 237 S HA 0.519 4.996 4.470 0.010 0.000 0.301 237 S C 1.159 175.797 174.600 0.063 0.000 1.083 237 S CA 0.115 58.365 58.200 0.083 0.000 1.025 237 S CB 2.173 65.430 63.200 0.095 0.000 1.056 237 S HN 0.461 nan 8.310 nan 0.000 0.494 238 S N 2.050 117.778 115.700 0.046 0.000 2.442 238 S HA -0.026 4.451 4.470 0.010 0.000 0.236 238 S C 1.080 175.695 174.600 0.025 0.000 1.007 238 S CA 0.857 59.076 58.200 0.032 0.000 0.965 238 S CB -0.297 62.916 63.200 0.022 0.000 0.773 238 S HN 0.863 nan 8.310 nan 0.000 0.504 239 S N 1.381 117.099 115.700 0.029 0.000 2.681 239 S HA 0.267 4.743 4.470 0.010 0.000 0.270 239 S C -0.317 174.291 174.600 0.012 0.000 1.209 239 S CA -0.891 57.315 58.200 0.011 0.000 0.988 239 S CB 0.501 63.706 63.200 0.008 0.000 1.006 239 S HN 0.368 nan 8.310 nan 0.000 0.558 240 N N -0.420 118.271 118.700 -0.015 0.000 2.678 240 N HA 0.248 4.994 4.740 0.010 0.000 0.231 240 N C 0.597 176.067 175.510 -0.067 0.000 1.038 240 N CA -0.695 52.344 53.050 -0.017 0.000 0.932 240 N CB 0.007 38.487 38.487 -0.012 0.000 1.176 240 N HN 0.598 nan 8.380 nan 0.000 0.511 241 c N 2.232 120.781 118.600 -0.086 0.000 2.413 241 c HA -0.159 4.417 4.570 0.010 0.000 0.276 241 c C 2.730 176.532 174.090 -0.479 0.000 1.248 241 c CA 1.175 57.364 56.329 -0.233 0.000 1.742 241 c CB -1.298 40.999 42.510 -0.355 0.000 2.017 241 c HN 0.908 nan 8.230 nan 0.000 0.481 242 A N 0.382 122.960 122.820 -0.403 0.000 1.902 242 A HA -0.218 4.108 4.320 0.010 0.000 0.217 242 A C 2.043 179.688 177.584 0.103 0.000 1.181 242 A CA 1.830 53.811 52.037 -0.093 0.000 0.623 242 A CB -0.551 18.545 19.000 0.160 0.000 0.818 242 A HN 0.725 nan 8.150 nan 0.000 0.443 243 E N -0.681 119.556 120.200 0.062 0.000 2.028 243 E HA -0.191 4.166 4.350 0.010 0.000 0.191 243 E C 2.141 178.686 176.600 -0.091 0.000 0.988 243 E CA 1.356 57.815 56.400 0.098 0.000 0.799 243 E CB -0.137 29.593 29.700 0.049 0.000 0.755 243 E HN 0.631 nan 8.360 nan 0.000 0.447 244 K N 0.013 120.269 120.400 -0.240 0.000 2.097 244 K HA -0.123 4.203 4.320 0.010 0.000 0.206 244 K C 0.948 177.086 176.600 -0.770 0.000 1.049 244 K CA 1.198 57.154 56.287 -0.551 0.000 0.933 244 K CB 0.055 32.113 32.500 -0.737 0.000 0.717 244 K HN 0.031 nan 8.250 nan 0.000 0.442 245 F N 1.046 120.949 119.950 -0.079 0.000 2.654 245 F HA 0.244 4.778 4.527 0.010 0.000 0.303 245 F C -0.202 175.583 175.800 -0.025 0.000 1.099 245 F CA -0.441 57.546 58.000 -0.023 0.000 1.270 245 F CB 0.593 39.640 39.000 0.079 0.000 1.024 245 F HN -0.055 nan 8.300 nan 0.000 0.548 246 Q N 0.692 120.498 119.800 0.010 0.000 2.452 246 Q HA -0.164 4.182 4.340 0.010 0.000 0.318 246 Q C 0.336 176.438 176.000 0.169 0.000 1.386 246 Q CA 1.008 56.728 55.803 -0.137 0.000 0.872 246 Q CB -1.660 26.883 28.738 -0.325 0.000 1.151 246 Q HN 0.677 nan 8.270 nan 0.000 0.417 247 G N -1.423 107.608 108.800 0.384 0.000 2.846 247 G HA2 0.875 4.841 3.960 0.010 0.000 0.299 247 G HA3 0.875 4.841 3.960 0.010 0.000 0.299 247 G C -1.747 173.334 174.900 0.302 0.000 1.242 247 G CA 0.052 45.373 45.100 0.367 0.000 0.800 247 G HN 0.666 nan 8.290 nan 0.000 0.538 248 A N -1.075 121.757 122.820 0.019 0.000 2.488 248 A HA 0.762 5.088 4.320 0.010 0.000 0.295 248 A C -1.505 175.622 177.584 -0.762 0.000 1.045 248 A CA -0.327 51.431 52.037 -0.465 0.000 0.703 248 A CB 0.972 19.315 19.000 -1.095 0.000 1.271 248 A HN 1.229 nan 8.150 nan 0.000 0.400 249 W N 2.195 122.458 121.300 -1.727 0.000 2.929 249 W HA 0.292 4.961 4.660 0.015 0.000 0.363 249 W C -1.302 174.370 176.519 -1.412 0.000 1.168 249 W CA -0.752 55.597 57.345 -1.661 0.000 1.163 249 W CB 0.754 29.263 29.460 -1.585 0.000 1.455 249 W HN 0.753 nan 8.180 nan 0.000 0.568 250 W N 3.917 124.803 121.300 -0.690 0.000 1.395 250 W HA 0.164 4.832 4.660 0.013 0.000 0.451 250 W C -0.556 176.045 176.519 0.138 0.000 0.619 250 W CA -0.244 56.982 57.345 -0.198 0.000 2.212 250 W CB -1.202 28.166 29.460 -0.154 0.000 1.537 250 W HN 0.069 nan 8.180 nan 0.000 0.275 251 Y N 0.802 121.334 120.300 0.386 0.000 2.597 251 Y HA 0.079 4.635 4.550 0.011 0.000 0.336 251 Y C 1.215 177.335 175.900 0.366 0.000 1.216 251 Y CA 0.438 58.822 58.100 0.473 0.000 1.463 251 Y CB 0.639 39.287 38.460 0.314 0.000 1.303 251 Y HN 0.231 nan 8.280 nan 0.000 0.576 252 A N 1.528 124.633 122.820 0.474 0.000 2.759 252 A HA 0.212 4.539 4.320 0.010 0.000 0.214 252 A C -0.171 177.530 177.584 0.195 0.000 2.342 252 A CA 0.629 52.803 52.037 0.228 0.000 1.364 252 A CB 0.124 19.154 19.000 0.049 0.000 1.221 252 A HN 0.619 nan 8.150 nan 0.000 0.468 253 D N -1.715 118.760 120.400 0.125 0.000 2.846 253 D HA 0.371 5.017 4.640 0.010 0.000 0.279 253 D C -0.156 176.173 176.300 0.048 0.000 1.222 253 D CA -0.249 53.811 54.000 0.099 0.000 0.769 253 D CB 0.419 41.261 40.800 0.069 0.000 1.299 253 D HN 0.166 nan 8.370 nan 0.000 0.537 254 c N 0.510 119.124 118.600 0.022 0.000 2.378 254 c HA 0.358 4.935 4.570 0.010 0.000 0.389 254 c C 0.367 174.673 174.090 0.359 0.000 1.394 254 c CA 0.237 56.660 56.329 0.157 0.000 2.275 254 c CB -0.432 42.149 42.510 0.119 0.000 2.567 254 c HN 0.752 nan 8.230 nan 0.000 0.556 255 H N -2.734 116.411 119.070 0.126 0.000 3.042 255 H HA 0.641 5.203 4.556 0.010 0.000 0.346 255 H C -0.206 175.275 175.328 0.255 0.000 1.294 255 H CA 0.036 56.286 56.048 0.337 0.000 1.141 255 H CB 0.847 30.889 29.762 0.466 0.000 1.872 255 H HN -0.106 nan 8.280 nan 0.000 0.541 256 A N 1.325 124.470 122.820 0.541 0.000 2.167 256 A HA 0.393 4.719 4.320 0.010 0.000 0.208 256 A C 0.269 177.951 177.584 0.164 0.000 1.198 256 A CA 0.762 52.948 52.037 0.248 0.000 0.863 256 A CB -0.203 18.798 19.000 0.002 0.000 0.904 256 A HN 0.971 nan 8.150 nan 0.000 0.484 257 S N -0.911 114.945 115.700 0.261 0.000 2.570 257 S HA 0.648 5.124 4.470 0.010 0.000 0.286 257 S C -0.857 173.229 174.600 -0.857 0.000 1.099 257 S CA -0.650 57.431 58.200 -0.198 0.000 0.913 257 S CB 1.564 64.645 63.200 -0.199 0.000 1.085 257 S HN 0.110 nan 8.310 nan 0.000 0.480 258 N N 0.680 118.762 118.700 -1.030 0.000 2.635 258 N HA 0.275 5.022 4.740 0.010 0.000 0.252 258 N C -0.060 174.919 175.510 -0.885 0.000 1.589 258 N CA -0.172 52.102 53.050 -1.293 0.000 0.828 258 N CB -0.198 37.665 38.487 -1.040 0.000 1.403 258 N HN 0.669 nan 8.380 nan 0.000 0.518 259 L N -0.671 119.882 121.223 -1.117 0.000 2.465 259 L HA 0.130 4.477 4.340 0.010 0.000 0.224 259 L C 0.680 177.428 176.870 -0.204 0.000 1.145 259 L CA 0.537 55.141 54.840 -0.394 0.000 0.834 259 L CB -0.055 41.967 42.059 -0.062 0.000 0.944 259 L HN 0.246 nan 8.230 nan 0.000 0.451 260 N N 0.570 119.157 118.700 -0.187 0.000 2.295 260 N HA 0.096 4.842 4.740 0.010 0.000 0.221 260 N C 0.786 176.354 175.510 0.097 0.000 1.129 260 N CA 0.159 53.264 53.050 0.092 0.000 0.836 260 N CB 0.411 39.105 38.487 0.345 0.000 1.040 260 N HN 0.197 nan 8.380 nan 0.000 0.494 261 G N -0.106 108.663 108.800 -0.053 0.000 2.508 261 G HA2 0.424 4.390 3.960 0.010 0.000 0.278 261 G HA3 0.424 4.390 3.960 0.010 0.000 0.278 261 G C 0.090 175.013 174.900 0.038 0.000 1.389 261 G CA -0.590 44.513 45.100 0.004 0.000 1.050 261 G HN 0.149 nan 8.290 nan 0.000 0.522 262 L N -0.510 120.713 121.223 -0.000 0.000 2.426 262 L HA 0.096 4.442 4.340 0.010 0.000 0.271 262 L C -0.220 176.657 176.870 0.012 0.000 1.169 262 L CA -0.419 54.431 54.840 0.016 0.000 0.836 262 L CB 0.629 42.652 42.059 -0.060 0.000 1.112 262 L HN 0.489 nan 8.230 nan 0.000 0.465 263 Y N 3.770 124.064 120.300 -0.010 0.000 2.568 263 Y HA 0.160 4.716 4.550 0.010 0.000 0.338 263 Y C 0.833 176.727 175.900 -0.011 0.000 1.245 263 Y CA 0.071 58.178 58.100 0.010 0.000 1.667 263 Y CB -0.009 38.480 38.460 0.049 0.000 1.568 263 Y HN 0.493 nan 8.280 nan 0.000 0.471 264 L N 4.957 126.073 121.223 -0.179 0.000 2.592 264 L HA 0.116 4.462 4.340 0.010 0.000 0.227 264 L C 0.431 177.168 176.870 -0.222 0.000 1.127 264 L CA -0.044 54.693 54.840 -0.171 0.000 0.884 264 L CB -0.156 41.721 42.059 -0.303 0.000 1.065 264 L HN 0.719 nan 8.230 nan 0.000 0.457 265 M N 0.991 120.387 119.600 -0.340 0.000 2.981 265 M HA -0.212 4.274 4.480 0.010 0.000 0.176 265 M C 0.840 176.565 176.300 -0.959 0.000 1.201 265 M CA 0.722 55.605 55.300 -0.695 0.000 0.743 265 M CB -1.893 30.429 32.600 -0.463 0.000 1.223 265 M HN 0.547 nan 8.290 nan 0.000 0.747 266 G N 0.462 108.724 108.800 -0.896 0.000 2.496 266 G HA2 -0.200 3.766 3.960 0.010 0.000 0.243 266 G HA3 -0.200 3.766 3.960 0.010 0.000 0.243 266 G C -2.895 171.464 174.900 -0.902 0.000 1.176 266 G CA -0.302 44.088 45.100 -1.184 0.000 0.940 266 G HN 0.443 nan 8.290 nan 0.000 0.573 267 P HA 0.365 nan 4.420 nan 0.000 0.268 267 P C -0.607 176.606 177.300 -0.145 0.000 1.204 267 P CA 0.954 63.911 63.100 -0.238 0.000 0.768 267 P CB 0.465 32.121 31.700 -0.072 0.000 0.842 268 H N -1.555 117.459 119.070 -0.093 0.000 2.895 268 H HA 0.430 4.992 4.556 0.010 0.000 0.373 268 H C 0.383 175.718 175.328 0.012 0.000 1.174 268 H CA -0.873 55.142 56.048 -0.056 0.000 1.144 268 H CB 1.074 30.794 29.762 -0.070 0.000 1.793 268 H HN 0.261 nan 8.280 nan 0.000 0.551 269 E N 1.025 121.314 120.200 0.149 0.000 2.170 269 E HA 0.004 4.360 4.350 0.010 0.000 0.191 269 E C 0.179 176.893 176.600 0.190 0.000 0.981 269 E CA 0.721 57.192 56.400 0.118 0.000 0.830 269 E CB 0.255 29.999 29.700 0.074 0.000 0.775 269 E HN 0.696 nan 8.360 nan 0.000 0.470 270 S N 0.778 116.625 115.700 0.244 0.000 2.560 270 S HA 0.038 4.514 4.470 0.010 0.000 0.284 270 S C -0.236 174.609 174.600 0.408 0.000 1.327 270 S CA -0.609 57.744 58.200 0.255 0.000 1.055 270 S CB 0.443 63.728 63.200 0.142 0.000 0.868 270 S HN 0.104 nan 8.310 nan 0.000 0.506 271 F N 3.011 123.082 119.950 0.203 0.000 2.424 271 F HA 0.501 5.035 4.527 0.010 0.000 0.356 271 F C 1.031 177.039 175.800 0.348 0.000 1.110 271 F CA -0.042 58.094 58.000 0.227 0.000 1.161 271 F CB 0.133 39.212 39.000 0.132 0.000 1.115 271 F HN 1.141 nan 8.300 nan 0.000 0.507 272 A N 4.066 126.790 122.820 -0.160 0.000 2.847 272 A HA -0.326 4.000 4.320 0.010 0.000 0.263 272 A C 0.865 178.644 177.584 0.325 0.000 1.391 272 A CA 1.305 53.282 52.037 -0.099 0.000 0.866 272 A CB -2.666 15.798 19.000 -0.893 0.000 1.057 272 A HN 0.946 nan 8.150 nan 0.000 0.673 273 N N -0.147 118.710 118.700 0.261 0.000 2.204 273 N HA 0.375 5.121 4.740 0.010 0.000 0.219 273 N C 0.569 176.032 175.510 -0.079 0.000 1.151 273 N CA 0.879 54.019 53.050 0.150 0.000 0.867 273 N CB -0.214 38.327 38.487 0.090 0.000 1.043 273 N HN 0.834 nan 8.380 nan 0.000 0.516 274 G N 0.177 108.891 108.800 -0.144 0.000 2.795 274 G HA2 0.543 4.509 3.960 0.010 0.000 0.267 274 G HA3 0.543 4.509 3.960 0.010 0.000 0.267 274 G C -0.335 174.530 174.900 -0.059 0.000 1.362 274 G CA -0.920 44.055 45.100 -0.208 0.000 1.048 274 G HN 0.185 nan 8.290 nan 0.000 0.547 275 I N 2.274 122.820 120.570 -0.040 0.000 2.352 275 I HA 0.086 4.262 4.170 0.010 0.000 0.303 275 I C -0.421 175.800 176.117 0.173 0.000 1.194 275 I CA -0.226 61.074 61.300 -0.000 0.000 1.518 275 I CB -0.708 37.282 38.000 -0.017 0.000 1.489 275 I HN 0.107 nan 8.210 nan 0.000 0.702 276 N N 5.280 124.047 118.700 0.111 0.000 2.399 276 N HA 0.291 5.038 4.740 0.010 0.000 0.295 276 N C -1.206 174.448 175.510 0.240 0.000 1.048 276 N CA -0.429 52.755 53.050 0.222 0.000 0.886 276 N CB 2.429 41.026 38.487 0.184 0.000 1.185 276 N HN 0.528 nan 8.380 nan 0.000 0.487 277 W N 2.662 124.041 121.300 0.132 0.000 2.516 277 W HA 0.101 4.766 4.660 0.009 0.000 0.293 277 W C 0.571 177.077 176.519 -0.021 0.000 1.006 277 W CA -0.626 56.740 57.345 0.036 0.000 1.483 277 W CB 0.919 30.368 29.460 -0.019 0.000 1.316 277 W HN 0.625 nan 8.180 nan 0.000 0.411 278 S N 2.470 117.981 115.700 -0.314 0.000 2.423 278 S HA -0.152 4.324 4.470 0.010 0.000 0.231 278 S C 1.867 176.293 174.600 -0.289 0.000 1.014 278 S CA 1.188 59.096 58.200 -0.486 0.000 0.965 278 S CB -0.012 62.507 63.200 -1.135 0.000 0.785 278 S HN 0.466 nan 8.310 nan 0.000 0.495 279 A N 1.218 123.885 122.820 -0.254 0.000 2.067 279 A HA 0.437 4.763 4.320 0.010 0.000 0.219 279 A C 2.210 179.819 177.584 0.042 0.000 1.158 279 A CA 1.451 53.422 52.037 -0.109 0.000 0.661 279 A CB -0.899 18.025 19.000 -0.127 0.000 0.801 279 A HN 0.812 nan 8.150 nan 0.000 0.452 280 A N -1.207 121.720 122.820 0.179 0.000 2.050 280 A HA 0.276 4.602 4.320 0.010 0.000 0.214 280 A C 1.690 179.319 177.584 0.076 0.000 1.577 280 A CA 0.592 52.736 52.037 0.178 0.000 0.752 280 A CB 0.107 19.294 19.000 0.311 0.000 1.220 280 A HN 0.136 nan 8.150 nan 0.000 0.543 281 K N 0.010 120.473 120.400 0.105 0.000 2.358 281 K HA 0.334 4.661 4.320 0.010 0.000 0.197 281 K C 0.766 177.334 176.600 -0.054 0.000 1.025 281 K CA 0.677 56.912 56.287 -0.088 0.000 1.104 281 K CB 0.287 32.563 32.500 -0.373 0.000 0.855 281 K HN 0.820 nan 8.250 nan 0.000 0.531 282 G N 0.944 109.705 108.800 -0.065 0.000 2.681 282 G HA2 -0.311 3.656 3.960 0.010 0.000 0.220 282 G HA3 -0.311 3.656 3.960 0.010 0.000 0.220 282 G C -0.018 174.767 174.900 -0.193 0.000 1.353 282 G CA -0.350 44.653 45.100 -0.161 0.000 0.872 282 G HN 0.175 nan 8.290 nan 0.000 0.557 283 Y N 0.676 120.925 120.300 -0.085 0.000 2.466 283 Y HA 0.364 4.920 4.550 0.010 0.000 0.272 283 Y C 2.131 177.888 175.900 -0.239 0.000 1.169 283 Y CA 1.087 59.036 58.100 -0.252 0.000 1.285 283 Y CB 0.576 38.610 38.460 -0.711 0.000 1.078 283 Y HN 0.372 nan 8.280 nan 0.000 0.523 284 K N -0.664 119.672 120.400 -0.107 0.000 2.676 284 K HA 0.152 4.478 4.320 0.010 0.000 0.205 284 K C -1.304 174.937 176.600 -0.598 0.000 1.084 284 K CA -0.131 55.864 56.287 -0.488 0.000 1.057 284 K CB 0.661 33.062 32.500 -0.165 0.000 0.791 284 K HN -0.007 nan 8.250 nan 0.000 0.484 285 Y N 0.427 120.485 120.300 -0.404 0.000 2.354 285 Y HA 0.276 4.832 4.550 0.010 0.000 0.330 285 Y C -1.114 174.766 175.900 -0.034 0.000 1.011 285 Y CA -0.883 57.081 58.100 -0.227 0.000 1.099 285 Y CB 1.931 40.256 38.460 -0.225 0.000 1.179 285 Y HN -0.125 nan 8.280 nan 0.000 0.442 286 S N 5.915 121.497 115.700 -0.196 0.000 2.429 286 S HA 0.456 4.932 4.470 0.010 0.000 0.302 286 S C -1.030 173.514 174.600 -0.093 0.000 1.115 286 S CA -0.307 57.870 58.200 -0.038 0.000 1.095 286 S CB 0.092 63.242 63.200 -0.083 0.000 0.987 286 S HN 0.573 nan 8.310 nan 0.000 0.474 287 Y N 3.316 123.660 120.300 0.072 0.000 2.457 287 Y HA 0.152 4.709 4.550 0.011 0.000 0.341 287 Y C 1.716 177.508 175.900 -0.179 0.000 1.240 287 Y CA 0.321 58.463 58.100 0.071 0.000 1.437 287 Y CB 0.631 39.109 38.460 0.029 0.000 1.328 287 Y HN 0.716 nan 8.280 nan 0.000 0.588 288 K N 0.513 120.740 120.400 -0.288 0.000 2.062 288 K HA 0.061 4.388 4.320 0.010 0.000 0.205 288 K C -0.553 175.982 176.600 -0.108 0.000 1.051 288 K CA 0.980 56.860 56.287 -0.677 0.000 0.941 288 K CB 0.156 31.943 32.500 -1.188 0.000 0.719 288 K HN 0.413 nan 8.250 nan 0.000 0.440 289 V N 1.319 121.204 119.914 -0.047 0.000 2.709 289 V HA 0.256 4.382 4.120 0.010 0.000 0.308 289 V C -1.008 175.051 176.094 -0.058 0.000 1.062 289 V CA -0.865 61.422 62.300 -0.022 0.000 0.901 289 V CB 1.722 33.512 31.823 -0.055 0.000 1.003 289 V HN 0.360 nan 8.190 nan 0.000 0.425 290 S N 3.084 118.733 115.700 -0.085 0.000 2.538 290 S HA 0.823 5.299 4.470 0.010 0.000 0.288 290 S C -1.115 173.377 174.600 -0.180 0.000 1.108 290 S CA -0.819 57.286 58.200 -0.157 0.000 0.971 290 S CB 2.215 65.335 63.200 -0.134 0.000 1.041 290 S HN 0.723 nan 8.310 nan 0.000 0.483 291 E N 2.134 122.196 120.200 -0.230 0.000 2.263 291 E HA 0.424 4.780 4.350 0.010 0.000 0.268 291 E C -1.269 175.117 176.600 -0.357 0.000 0.884 291 E CA -0.393 55.836 56.400 -0.284 0.000 0.766 291 E CB 2.178 31.724 29.700 -0.256 0.000 1.196 291 E HN 0.666 nan 8.360 nan 0.000 0.416 292 M N 3.530 122.829 119.600 -0.503 0.000 2.311 292 M HA 0.460 4.946 4.480 0.010 0.000 0.325 292 M C -0.631 175.133 176.300 -0.894 0.000 1.061 292 M CA -0.634 54.236 55.300 -0.717 0.000 0.957 292 M CB 1.535 33.586 32.600 -0.915 0.000 1.646 292 M HN 0.372 nan 8.290 nan 0.000 0.434 293 K N 1.508 121.601 120.400 -0.512 0.000 2.551 293 K HA 0.820 5.146 4.320 0.010 0.000 0.269 293 K C -1.482 175.228 176.600 0.183 0.000 0.949 293 K CA -0.995 55.202 56.287 -0.150 0.000 0.849 293 K CB 2.195 34.610 32.500 -0.141 0.000 1.411 293 K HN 0.549 nan 8.250 nan 0.000 0.432 294 V N -1.648 118.504 119.914 0.397 0.000 2.914 294 V HA 0.793 4.920 4.120 0.010 0.000 0.314 294 V C -0.894 175.384 176.094 0.306 0.000 1.084 294 V CA -0.952 61.601 62.300 0.421 0.000 0.963 294 V CB 1.861 33.866 31.823 0.304 0.000 1.025 294 V HN 0.999 nan 8.190 nan 0.000 0.432 295 R N 2.423 122.967 120.500 0.073 0.000 2.626 295 R HA 0.590 4.936 4.340 0.010 0.000 0.274 295 R C -3.153 173.048 176.300 -0.166 0.000 1.031 295 R CA -1.874 54.048 56.100 -0.297 0.000 0.898 295 R CB 2.936 32.583 30.300 -1.088 0.000 1.222 295 R HN 0.599 nan 8.270 nan 0.000 0.455 296 P HA -0.007 nan 4.420 nan 0.000 0.262 296 P C -0.794 176.449 177.300 -0.094 0.000 1.182 296 P CA 0.319 63.364 63.100 -0.091 0.000 0.761 296 P CB 0.855 32.498 31.700 -0.094 0.000 0.795 297 A N 0.000 122.799 122.820 -0.034 0.000 2.254 297 A HA 0.000 4.326 4.320 0.010 0.000 0.244 297 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 297 A CB 0.000 19.014 19.000 0.023 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486