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 3ima_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSXWAFSA VVTIEGIIKI RTGNLNEYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.165 176.117 0.080 0.000 1.063 1 I CA 0.000 61.345 61.300 0.075 0.000 1.566 1 I CB 0.000 38.057 38.000 0.096 0.000 1.214 2 P HA 0.099 nan 4.420 nan 0.000 0.270 2 P C 0.152 177.502 177.300 0.084 0.000 1.227 2 P CA 0.033 63.160 63.100 0.044 0.000 0.788 2 P CB 1.075 32.759 31.700 -0.028 0.000 0.926 3 E N -0.376 119.836 120.200 0.021 0.000 2.158 3 E HA -0.094 4.259 4.350 0.004 0.000 0.191 3 E C -0.318 176.105 176.600 -0.294 0.000 0.982 3 E CA 0.608 56.964 56.400 -0.074 0.000 0.823 3 E CB 0.114 29.775 29.700 -0.065 0.000 0.766 3 E HN 0.516 nan 8.360 nan 0.000 0.468 4 Y N -0.721 119.491 120.300 -0.146 0.000 2.442 4 Y HA 0.447 5.000 4.550 0.004 0.000 0.344 4 Y C -0.740 174.850 175.900 -0.517 0.000 0.976 4 Y CA -0.938 56.972 58.100 -0.316 0.000 1.040 4 Y CB 2.290 40.649 38.460 -0.168 0.000 1.228 4 Y HN -0.304 nan 8.280 nan 0.000 0.451 5 V N 2.791 122.319 119.914 -0.644 0.000 2.760 5 V HA 0.445 4.567 4.120 0.004 0.000 0.309 5 V C -1.407 174.418 176.094 -0.448 0.000 1.077 5 V CA -0.731 61.176 62.300 -0.656 0.000 0.910 5 V CB 2.128 33.428 31.823 -0.872 0.000 1.008 5 V HN 0.756 nan 8.190 nan 0.000 0.424 6 D N 2.624 122.761 120.400 -0.439 0.000 2.337 6 D HA 0.205 4.847 4.640 0.004 0.000 0.238 6 D C 0.234 176.373 176.300 -0.269 0.000 1.331 6 D CA -0.443 53.411 54.000 -0.243 0.000 0.967 6 D CB 0.704 41.424 40.800 -0.133 0.000 1.382 6 D HN 0.475 nan 8.370 nan 0.000 0.549 7 W N 2.206 123.504 121.300 -0.005 0.000 2.359 7 W HA -0.088 4.575 4.660 0.005 0.000 0.275 7 W C 2.166 178.694 176.519 0.015 0.000 1.217 7 W CA 0.326 57.677 57.345 0.011 0.000 1.196 7 W CB 0.081 29.563 29.460 0.037 0.000 1.129 7 W HN 0.280 nan 8.180 nan 0.000 0.566 8 R N 0.049 120.648 120.500 0.165 0.000 2.092 8 R HA -0.159 4.184 4.340 0.004 0.000 0.231 8 R C 1.967 178.293 176.300 0.044 0.000 1.119 8 R CA 1.433 57.592 56.100 0.099 0.000 0.970 8 R CB -0.554 29.745 30.300 -0.002 0.000 0.864 8 R HN 0.358 nan 8.270 nan 0.000 0.440 9 Q N 0.194 119.984 119.800 -0.016 0.000 2.369 9 Q HA -0.043 4.300 4.340 0.004 0.000 0.206 9 Q C 1.070 177.059 176.000 -0.019 0.000 0.963 9 Q CA 0.721 56.498 55.803 -0.042 0.000 0.894 9 Q CB 0.296 28.977 28.738 -0.095 0.000 0.965 9 Q HN 0.055 nan 8.270 nan 0.000 0.475 10 K N -0.436 119.977 120.400 0.022 0.000 2.387 10 K HA 0.122 4.445 4.320 0.004 0.000 0.198 10 K C 0.705 177.390 176.600 0.142 0.000 1.022 10 K CA 0.495 56.828 56.287 0.077 0.000 1.128 10 K CB 0.801 33.376 32.500 0.125 0.000 0.853 10 K HN 0.304 nan 8.250 nan 0.000 0.523 11 G N 1.335 110.206 108.800 0.119 0.000 2.198 11 G HA2 -0.321 3.642 3.960 0.004 0.000 0.260 11 G HA3 -0.321 3.642 3.960 0.004 0.000 0.260 11 G C 0.626 175.609 174.900 0.138 0.000 1.025 11 G CA 0.474 45.638 45.100 0.108 0.000 0.769 11 G HN 0.400 nan 8.290 nan 0.000 0.507 12 A N -1.039 121.905 122.820 0.205 0.000 2.465 12 A HA 0.696 5.019 4.320 0.004 0.000 0.255 12 A C 0.558 178.226 177.584 0.140 0.000 1.274 12 A CA 0.786 52.928 52.037 0.174 0.000 0.920 12 A CB 0.744 19.875 19.000 0.218 0.000 1.033 12 A HN 1.062 nan 8.150 nan 0.000 0.516 13 V N 1.032 121.040 119.914 0.157 0.000 2.638 13 V HA 0.426 4.548 4.120 0.004 0.000 0.306 13 V C 0.440 176.610 176.094 0.127 0.000 1.052 13 V CA -0.276 62.118 62.300 0.157 0.000 0.885 13 V CB 1.610 33.574 31.823 0.235 0.000 0.999 13 V HN 0.485 nan 8.190 nan 0.000 0.424 14 T N 3.043 117.655 114.554 0.098 0.000 2.810 14 T HA 0.564 4.917 4.350 0.004 0.000 0.277 14 T C -2.548 172.212 174.700 0.099 0.000 0.973 14 T CA -1.805 60.337 62.100 0.070 0.000 0.949 14 T CB 1.076 69.960 68.868 0.027 0.000 1.075 14 T HN 0.440 nan 8.240 nan 0.000 0.537 15 P HA 0.226 nan 4.420 nan 0.000 0.269 15 P C -0.412 176.939 177.300 0.086 0.000 1.215 15 P CA -0.531 62.627 63.100 0.096 0.000 0.780 15 P CB 0.242 31.983 31.700 0.069 0.000 0.898 16 V N 3.793 123.762 119.914 0.091 0.000 2.673 16 V HA -0.004 4.118 4.120 0.004 0.000 0.303 16 V C 0.860 176.977 176.094 0.038 0.000 1.046 16 V CA 0.666 62.983 62.300 0.028 0.000 1.126 16 V CB -0.138 31.699 31.823 0.023 0.000 0.934 16 V HN 0.477 nan 8.190 nan 0.000 0.487 17 K N 3.063 123.476 120.400 0.023 0.000 2.280 17 K HA 0.480 4.803 4.320 0.004 0.000 0.234 17 K C -0.419 176.132 176.600 -0.082 0.000 1.028 17 K CA -0.955 55.353 56.287 0.036 0.000 0.882 17 K CB 1.028 33.647 32.500 0.199 0.000 1.194 17 K HN 0.562 nan 8.250 nan 0.000 0.458 18 N N 1.695 120.322 118.700 -0.121 0.000 2.448 18 N HA 0.049 4.791 4.740 0.004 0.000 0.279 18 N C 0.220 175.510 175.510 -0.367 0.000 1.025 18 N CA -0.106 52.837 53.050 -0.178 0.000 0.898 18 N CB 1.352 39.820 38.487 -0.031 0.000 1.303 18 N HN 0.529 nan 8.380 nan 0.000 0.495 19 Q N 2.447 121.862 119.800 -0.640 0.000 2.472 19 Q HA 0.196 4.539 4.340 0.004 0.000 0.208 19 Q C 0.972 176.967 176.000 -0.009 0.000 0.958 19 Q CA 0.409 55.814 55.803 -0.663 0.000 0.932 19 Q CB 0.035 28.282 28.738 -0.817 0.000 1.007 19 Q HN 0.694 nan 8.270 nan 0.000 0.508 20 G N 1.883 110.655 108.800 -0.048 0.000 2.575 20 G HA2 -0.440 3.522 3.960 0.004 0.000 0.267 20 G HA3 -0.440 3.522 3.960 0.004 0.000 0.267 20 G C 0.588 175.453 174.900 -0.058 0.000 1.264 20 G CA 0.806 45.900 45.100 -0.011 0.000 0.935 20 G HN 0.750 nan 8.290 nan 0.000 0.568 21 S N -1.393 114.288 115.700 -0.032 0.000 2.607 21 S HA 0.216 4.688 4.470 0.004 0.000 0.224 21 S C 1.307 175.900 174.600 -0.012 0.000 0.969 21 S CA 1.160 59.331 58.200 -0.048 0.000 0.927 21 S CB -0.529 62.648 63.200 -0.039 0.000 0.772 21 S HN 1.642 nan 8.310 nan 0.000 0.533 22 c N 2.488 121.111 118.600 0.038 0.000 2.463 22 c HA 0.741 5.313 4.570 0.004 0.000 0.380 22 c C 1.382 175.535 174.090 0.104 0.000 1.264 22 c CA -0.495 55.886 56.329 0.087 0.000 2.161 22 c CB -0.190 42.406 42.510 0.144 0.000 2.515 22 c HN 0.557 nan 8.230 nan 0.000 0.565 23 G N 5.105 113.984 108.800 0.132 0.000 3.458 23 G HA2 0.400 4.363 3.960 0.004 0.000 0.256 23 G HA3 0.400 4.363 3.960 0.004 0.000 0.256 23 G C 0.357 175.417 174.900 0.267 0.000 0.938 23 G CA 0.303 45.506 45.100 0.172 0.000 1.890 23 G HN 1.046 nan 8.290 nan 0.000 0.639 27 A N 1.292 123.648 122.820 -0.773 0.000 1.897 27 A HA 0.086 4.408 4.320 0.004 0.000 0.215 27 A C 1.768 179.085 177.584 -0.446 0.000 1.181 27 A CA 1.743 53.363 52.037 -0.695 0.000 0.620 27 A CB -1.171 17.156 19.000 -1.122 0.000 0.821 27 A HN 0.129 nan 8.150 nan 0.000 0.443 28 F N 0.303 120.033 119.950 -0.367 0.000 2.134 28 F HA -0.165 4.364 4.527 0.004 0.000 0.299 28 F C 2.995 178.700 175.800 -0.159 0.000 1.097 28 F CA 1.678 59.526 58.000 -0.252 0.000 1.264 28 F CB -0.494 38.356 39.000 -0.250 0.000 1.001 28 F HN 0.271 nan 8.300 nan 0.000 0.479 29 S N -0.117 115.601 115.700 0.030 0.000 2.356 29 S HA -0.214 4.259 4.470 0.004 0.000 0.223 29 S C 2.347 176.960 174.600 0.022 0.000 1.032 29 S CA 1.272 59.485 58.200 0.020 0.000 1.005 29 S CB -0.672 62.544 63.200 0.026 0.000 0.867 29 S HN 0.306 nan 8.310 nan 0.000 0.449 30 A N 0.916 123.739 122.820 0.005 0.000 1.883 30 A HA -0.054 4.268 4.320 0.004 0.000 0.217 30 A C 2.390 179.960 177.584 -0.024 0.000 1.186 30 A CA 2.005 54.044 52.037 0.004 0.000 0.624 30 A CB -1.269 17.725 19.000 -0.009 0.000 0.822 30 A HN 0.475 nan 8.150 nan 0.000 0.444 31 V N -0.280 119.589 119.914 -0.075 0.000 2.332 31 V HA -0.253 3.870 4.120 0.004 0.000 0.248 31 V C 2.590 178.694 176.094 0.016 0.000 1.055 31 V CA 2.012 64.281 62.300 -0.052 0.000 1.038 31 V CB -0.733 31.001 31.823 -0.148 0.000 0.651 31 V HN 0.394 nan 8.190 nan 0.000 0.450 32 V N 0.832 120.752 119.914 0.011 0.000 2.332 32 V HA -0.278 3.845 4.120 0.004 0.000 0.248 32 V C 2.805 178.918 176.094 0.032 0.000 1.055 32 V CA 2.608 64.930 62.300 0.037 0.000 1.038 32 V CB -1.222 30.626 31.823 0.042 0.000 0.651 32 V HN 0.851 nan 8.190 nan 0.000 0.450 33 T N -1.591 112.979 114.554 0.027 0.000 2.867 33 T HA -0.094 4.259 4.350 0.004 0.000 0.268 33 T C 1.782 176.481 174.700 -0.002 0.000 1.057 33 T CA 1.546 63.654 62.100 0.013 0.000 1.136 33 T CB -0.447 68.455 68.868 0.057 0.000 0.874 33 T HN 0.401 nan 8.240 nan 0.000 0.466 34 I N 1.272 121.847 120.570 0.009 0.000 2.286 34 I HA -0.064 4.109 4.170 0.004 0.000 0.245 34 I C 2.838 179.008 176.117 0.089 0.000 1.104 34 I CA 1.356 62.647 61.300 -0.015 0.000 1.397 34 I CB -0.338 37.606 38.000 -0.093 0.000 1.072 34 I HN 0.299 nan 8.210 nan 0.000 0.417 35 E N 0.819 121.133 120.200 0.190 0.000 2.118 35 E HA -0.181 4.171 4.350 0.004 0.000 0.195 35 E C 2.300 178.955 176.600 0.093 0.000 0.992 35 E CA 1.271 57.806 56.400 0.226 0.000 0.804 35 E CB -0.343 29.433 29.700 0.125 0.000 0.741 35 E HN 0.617 nan 8.360 nan 0.000 0.458 36 G N 1.340 110.141 108.800 0.001 0.000 2.414 36 G HA2 -0.238 3.725 3.960 0.004 0.000 0.215 36 G HA3 -0.238 3.725 3.960 0.004 0.000 0.215 36 G C 1.578 176.375 174.900 -0.171 0.000 1.188 36 G CA 0.428 45.452 45.100 -0.126 0.000 0.783 36 G HN 0.152 nan 8.290 nan 0.000 0.537 37 I N 1.074 121.564 120.570 -0.134 0.000 2.361 37 I HA -0.078 4.095 4.170 0.004 0.000 0.251 37 I C 2.311 178.395 176.117 -0.056 0.000 1.133 37 I CA 0.518 61.745 61.300 -0.121 0.000 1.413 37 I CB -0.080 37.875 38.000 -0.075 0.000 1.073 37 I HN 0.047 nan 8.210 nan 0.000 0.424 38 I N 0.517 121.087 120.570 0.001 0.000 2.315 38 I HA -0.234 3.939 4.170 0.004 0.000 0.248 38 I C 2.361 178.516 176.117 0.063 0.000 1.117 38 I CA 1.257 62.590 61.300 0.055 0.000 1.404 38 I CB -1.404 36.693 38.000 0.163 0.000 1.071 38 I HN 0.290 nan 8.210 nan 0.000 0.419 39 K N 1.838 122.268 120.400 0.050 0.000 2.062 39 K HA -0.065 4.258 4.320 0.004 0.000 0.205 39 K C 1.955 178.575 176.600 0.033 0.000 1.051 39 K CA 1.380 57.698 56.287 0.052 0.000 0.941 39 K CB -0.459 32.074 32.500 0.054 0.000 0.719 39 K HN 0.231 nan 8.250 nan 0.000 0.440 40 I N 0.550 121.106 120.570 -0.022 0.000 2.226 40 I HA -0.234 3.939 4.170 0.004 0.000 0.245 40 I C 2.189 178.312 176.117 0.010 0.000 1.100 40 I CA 1.073 62.361 61.300 -0.019 0.000 1.374 40 I CB -0.142 37.770 38.000 -0.148 0.000 1.057 40 I HN 0.131 nan 8.210 nan 0.000 0.413 41 R N 0.049 120.549 120.500 0.001 0.000 2.200 41 R HA 0.011 4.353 4.340 0.004 0.000 0.208 41 R C 1.972 178.290 176.300 0.030 0.000 1.033 41 R CA 1.632 57.740 56.100 0.013 0.000 1.000 41 R CB -0.578 29.724 30.300 0.003 0.000 0.906 41 R HN 0.473 nan 8.270 nan 0.000 0.462 42 T N -5.028 109.551 114.554 0.041 0.000 2.975 42 T HA 0.245 4.598 4.350 0.004 0.000 0.257 42 T C 1.294 176.027 174.700 0.055 0.000 1.003 42 T CA 0.637 62.768 62.100 0.052 0.000 0.932 42 T CB 0.930 69.838 68.868 0.067 0.000 1.087 42 T HN 0.280 nan 8.240 nan 0.000 0.512 43 G N 1.600 110.434 108.800 0.057 0.000 2.179 43 G HA2 -0.238 3.724 3.960 0.004 0.000 0.260 43 G HA3 -0.238 3.724 3.960 0.004 0.000 0.260 43 G C -0.209 174.727 174.900 0.060 0.000 0.977 43 G CA 0.004 45.139 45.100 0.058 0.000 0.641 43 G HN 0.705 nan 8.290 nan 0.000 0.533 44 N N -0.217 118.525 118.700 0.070 0.000 2.399 44 N HA 0.626 5.368 4.740 0.004 0.000 0.295 44 N C -0.732 174.823 175.510 0.074 0.000 1.048 44 N CA -0.716 52.376 53.050 0.070 0.000 0.886 44 N CB 2.179 40.718 38.487 0.086 0.000 1.185 44 N HN 0.206 nan 8.380 nan 0.000 0.487 45 L N 2.321 123.573 121.223 0.049 0.000 2.257 45 L HA 0.470 4.812 4.340 0.004 0.000 0.290 45 L C -1.115 175.745 176.870 -0.017 0.000 1.044 45 L CA -0.097 54.763 54.840 0.033 0.000 0.810 45 L CB 0.108 42.186 42.059 0.032 0.000 1.193 45 L HN 0.601 nan 8.230 nan 0.000 0.425 46 N N 2.774 121.433 118.700 -0.068 0.000 2.380 46 N HA 0.529 5.272 4.740 0.004 0.000 0.290 46 N C -1.498 173.752 175.510 -0.434 0.000 1.236 46 N CA -0.937 51.975 53.050 -0.230 0.000 0.780 46 N CB 1.433 39.816 38.487 -0.173 0.000 1.438 46 N HN 0.526 nan 8.380 nan 0.000 0.491 47 E N 0.492 120.445 120.200 -0.412 0.000 2.151 47 E HA 0.301 4.654 4.350 0.004 0.000 0.275 47 E C -1.149 175.208 176.600 -0.405 0.000 0.936 47 E CA -0.461 55.740 56.400 -0.332 0.000 0.777 47 E CB 1.004 30.622 29.700 -0.137 0.000 1.108 47 E HN 0.397 nan 8.360 nan 0.000 0.401 48 Y N 0.364 120.702 120.300 0.063 0.000 2.534 48 Y HA 0.208 4.760 4.550 0.004 0.000 0.329 48 Y C 0.660 176.523 175.900 -0.061 0.000 1.154 48 Y CA -1.105 57.009 58.100 0.025 0.000 1.192 48 Y CB 1.664 40.102 38.460 -0.036 0.000 1.275 48 Y HN 0.312 nan 8.280 nan 0.000 0.491 49 S N 1.125 116.882 115.700 0.095 0.000 2.405 49 S HA 0.111 4.583 4.470 0.004 0.000 0.291 49 S C 0.613 175.054 174.600 -0.263 0.000 1.137 49 S CA -0.497 57.649 58.200 -0.090 0.000 1.061 49 S CB 0.048 63.177 63.200 -0.118 0.000 1.001 49 S HN 0.684 nan 8.310 nan 0.000 0.507 50 E N 3.297 123.265 120.200 -0.387 0.000 2.106 50 E HA -0.144 4.208 4.350 0.004 0.000 0.192 50 E C 1.926 178.273 176.600 -0.422 0.000 0.984 50 E CA 1.085 57.120 56.400 -0.608 0.000 0.806 50 E CB -0.141 28.782 29.700 -1.295 0.000 0.750 50 E HN 0.746 nan 8.360 nan 0.000 0.458 51 Q N 1.003 120.652 119.800 -0.251 0.000 2.096 51 Q HA -0.238 4.104 4.340 0.004 0.000 0.204 51 Q C 1.983 177.700 176.000 -0.472 0.000 0.982 51 Q CA 2.022 57.713 55.803 -0.186 0.000 0.850 51 Q CB -0.142 28.579 28.738 -0.029 0.000 0.901 51 Q HN 0.409 nan 8.270 nan 0.000 0.422 52 E N -0.637 119.016 120.200 -0.911 0.000 2.085 52 E HA -0.206 4.146 4.350 0.004 0.000 0.194 52 E C 1.814 178.214 176.600 -0.334 0.000 0.994 52 E CA 1.464 57.280 56.400 -0.973 0.000 0.801 52 E CB -0.184 29.038 29.700 -0.797 0.000 0.743 52 E HN 0.477 nan 8.360 nan 0.000 0.453 53 L N 0.325 121.390 121.223 -0.264 0.000 2.109 53 L HA -0.138 4.204 4.340 0.004 0.000 0.207 53 L C 2.676 179.559 176.870 0.022 0.000 1.086 53 L CA 0.375 55.158 54.840 -0.096 0.000 0.760 53 L CB -0.486 41.488 42.059 -0.141 0.000 0.910 53 L HN 0.278 nan 8.230 nan 0.000 0.437 54 L N 0.214 121.349 121.223 -0.146 0.000 2.042 54 L HA -0.240 4.102 4.340 0.004 0.000 0.210 54 L C 1.978 178.950 176.870 0.169 0.000 1.076 54 L CA 1.999 56.850 54.840 0.018 0.000 0.749 54 L CB -0.613 41.413 42.059 -0.055 0.000 0.893 54 L HN 0.209 nan 8.230 nan 0.000 0.432 55 D N -1.290 119.147 120.400 0.062 0.000 2.162 55 D HA -0.070 4.573 4.640 0.004 0.000 0.203 55 D C 2.067 178.420 176.300 0.088 0.000 0.967 55 D CA 1.561 55.611 54.000 0.084 0.000 0.840 55 D CB -0.290 40.562 40.800 0.087 0.000 0.972 55 D HN 0.455 nan 8.370 nan 0.000 0.482 56 c N 0.598 119.241 118.600 0.072 0.000 2.780 56 c HA 0.099 4.671 4.570 0.004 0.000 0.267 56 c C 0.888 175.016 174.090 0.063 0.000 1.266 56 c CA -0.896 55.470 56.329 0.062 0.000 1.709 56 c CB -0.409 42.129 42.510 0.046 0.000 1.975 56 c HN 0.128 nan 8.230 nan 0.000 0.582 57 D N 1.103 121.563 120.400 0.100 0.000 2.402 57 D HA 0.116 4.759 4.640 0.004 0.000 0.235 57 D C 1.153 177.419 176.300 -0.056 0.000 1.226 57 D CA 0.037 54.060 54.000 0.038 0.000 0.918 57 D CB 0.272 41.123 40.800 0.085 0.000 1.043 57 D HN 0.286 nan 8.370 nan 0.000 0.506 58 R N 2.067 122.535 120.500 -0.054 0.000 2.285 58 R HA 0.047 4.389 4.340 0.004 0.000 0.213 58 R C 1.723 177.915 176.300 -0.180 0.000 1.068 58 R CA 0.750 56.793 56.100 -0.095 0.000 1.004 58 R CB 0.301 30.573 30.300 -0.048 0.000 0.873 58 R HN 0.327 nan 8.270 nan 0.000 0.467 59 R N -0.492 119.889 120.500 -0.198 0.000 2.210 59 R HA 0.138 4.481 4.340 0.004 0.000 0.203 59 R C 0.484 176.583 176.300 -0.335 0.000 1.010 59 R CA 0.265 56.231 56.100 -0.223 0.000 1.008 59 R CB 0.349 30.537 30.300 -0.187 0.000 0.923 59 R HN 0.005 nan 8.270 nan 0.000 0.469 60 S N -0.565 114.851 115.700 -0.473 0.000 2.681 60 S HA 0.191 4.664 4.470 0.004 0.000 0.270 60 S C -0.141 174.113 174.600 -0.576 0.000 1.209 60 S CA -0.410 57.354 58.200 -0.726 0.000 0.988 60 S CB 0.429 62.722 63.200 -1.512 0.000 1.006 60 S HN 0.185 nan 8.310 nan 0.000 0.558 61 Y N 1.086 121.136 120.300 -0.417 0.000 2.774 61 Y HA 0.376 4.929 4.550 0.004 0.000 0.305 61 Y C 1.452 177.356 175.900 0.008 0.000 1.067 61 Y CA 0.025 58.033 58.100 -0.153 0.000 1.304 61 Y CB -0.265 38.105 38.460 -0.149 0.000 1.209 61 Y HN 1.027 nan 8.280 nan 0.000 0.543 62 G N 0.179 109.121 108.800 0.236 0.000 2.611 62 G HA2 -0.378 3.585 3.960 0.004 0.000 0.301 62 G HA3 -0.378 3.585 3.960 0.004 0.000 0.301 62 G C 0.973 176.111 174.900 0.396 0.000 1.233 62 G CA 0.299 45.600 45.100 0.336 0.000 0.993 62 G HN 0.405 nan 8.290 nan 0.000 0.553 63 c N 1.443 120.193 118.600 0.249 0.000 2.539 63 c HA 0.199 4.772 4.570 0.004 0.000 0.271 63 c C 1.926 176.125 174.090 0.182 0.000 1.412 63 c CA 0.665 57.122 56.329 0.213 0.000 1.729 63 c CB -1.482 41.103 42.510 0.125 0.000 1.739 63 c HN 0.532 nan 8.230 nan 0.000 0.570 64 N N 0.940 119.746 118.700 0.177 0.000 2.276 64 N HA 0.297 5.040 4.740 0.004 0.000 0.212 64 N C 0.709 176.238 175.510 0.031 0.000 1.127 64 N CA 0.800 53.901 53.050 0.085 0.000 0.834 64 N CB 0.469 38.988 38.487 0.052 0.000 1.014 64 N HN 0.621 nan 8.380 nan 0.000 0.491 65 G N -1.459 107.431 108.800 0.151 0.000 2.497 65 G HA2 0.335 4.298 3.960 0.004 0.000 0.686 65 G HA3 0.335 4.298 3.960 0.004 0.000 0.686 65 G C -0.435 174.223 174.900 -0.403 0.000 1.288 65 G CA -0.577 44.531 45.100 0.012 0.000 0.899 65 G HN 0.489 nan 8.290 nan 0.000 0.608 66 G N -1.631 106.599 108.800 -0.951 0.000 2.427 66 G HA2 0.712 4.675 3.960 0.004 0.000 0.306 66 G HA3 0.712 4.675 3.960 0.004 0.000 0.306 66 G C -2.120 171.950 174.900 -1.383 0.000 1.280 66 G CA -0.370 43.574 45.100 -1.927 0.000 0.837 66 G HN 1.332 nan 8.290 nan 0.000 0.482 67 Y N -0.202 119.502 120.300 -0.994 0.000 2.346 67 Y HA 0.471 5.023 4.550 0.004 0.000 0.332 67 Y C -1.834 173.712 175.900 -0.590 0.000 0.985 67 Y CA -2.038 55.575 58.100 -0.812 0.000 1.112 67 Y CB 2.611 40.097 38.460 -1.624 0.000 1.170 67 Y HN 0.270 nan 8.280 nan 0.000 0.447 68 P HA -0.176 nan 4.420 nan 0.000 0.216 68 P C 1.547 178.743 177.300 -0.174 0.000 1.150 68 P CA 1.899 65.002 63.100 0.005 0.000 0.837 68 P CB 0.065 31.835 31.700 0.117 0.000 0.786 69 W N 0.320 121.388 121.300 -0.387 0.000 2.381 69 W HA -0.089 4.573 4.660 0.004 0.000 0.301 69 W C 1.673 178.009 176.519 -0.305 0.000 1.205 69 W CA 1.462 58.410 57.345 -0.662 0.000 1.285 69 W CB -2.171 26.515 29.460 -1.290 0.000 1.133 69 W HN 0.047 nan 8.180 nan 0.000 0.521 70 S N 1.616 116.934 115.700 -0.637 0.000 2.402 70 S HA 0.039 4.512 4.470 0.004 0.000 0.229 70 S C 2.207 176.711 174.600 -0.160 0.000 1.021 70 S CA 1.260 59.244 58.200 -0.360 0.000 0.974 70 S CB -0.944 61.865 63.200 -0.652 0.000 0.800 70 S HN 0.285 nan 8.310 nan 0.000 0.484 71 A N 2.230 124.980 122.820 -0.116 0.000 1.902 71 A HA 0.128 4.450 4.320 0.004 0.000 0.217 71 A C 2.289 179.868 177.584 -0.009 0.000 1.181 71 A CA 1.370 53.431 52.037 0.041 0.000 0.623 71 A CB -0.855 18.261 19.000 0.193 0.000 0.818 71 A HN 0.529 nan 8.150 nan 0.000 0.443 72 L N -1.017 120.190 121.223 -0.026 0.000 2.141 72 L HA -0.218 4.125 4.340 0.004 0.000 0.209 72 L C 2.827 179.675 176.870 -0.038 0.000 1.094 72 L CA 1.309 56.133 54.840 -0.027 0.000 0.763 72 L CB -0.550 41.509 42.059 0.000 0.000 0.908 72 L HN 0.487 nan 8.230 nan 0.000 0.437 73 Q N -0.259 119.527 119.800 -0.023 0.000 2.119 73 Q HA -0.190 4.152 4.340 0.004 0.000 0.201 73 Q C 2.385 178.353 176.000 -0.053 0.000 0.972 73 Q CA 1.116 56.903 55.803 -0.027 0.000 0.847 73 Q CB -0.043 28.706 28.738 0.018 0.000 0.903 73 Q HN 0.498 nan 8.270 nan 0.000 0.433 74 L N 0.258 121.466 121.223 -0.025 0.000 2.083 74 L HA -0.171 4.172 4.340 0.004 0.000 0.209 74 L C 2.117 178.971 176.870 -0.028 0.000 1.083 74 L CA 1.081 55.930 54.840 0.016 0.000 0.752 74 L CB -0.136 41.959 42.059 0.060 0.000 0.899 74 L HN 0.157 nan 8.230 nan 0.000 0.433 75 V N -0.234 119.632 119.914 -0.079 0.000 2.548 75 V HA -0.196 3.926 4.120 0.004 0.000 0.249 75 V C 2.699 178.669 176.094 -0.207 0.000 1.055 75 V CA 1.437 63.644 62.300 -0.154 0.000 1.065 75 V CB -0.704 31.015 31.823 -0.173 0.000 0.681 75 V HN 0.510 nan 8.190 nan 0.000 0.462 76 A N -0.496 122.224 122.820 -0.167 0.000 1.969 76 A HA -0.231 4.091 4.320 0.004 0.000 0.218 76 A C 2.161 179.607 177.584 -0.230 0.000 1.169 76 A CA 1.946 53.876 52.037 -0.179 0.000 0.635 76 A CB -0.349 18.575 19.000 -0.126 0.000 0.810 76 A HN 0.520 nan 8.150 nan 0.000 0.445 77 Q N -1.722 117.913 119.800 -0.275 0.000 2.089 77 Q HA -0.026 4.317 4.340 0.004 0.000 0.195 77 Q C 0.866 176.511 176.000 -0.591 0.000 0.963 77 Q CA 1.727 57.239 55.803 -0.484 0.000 0.834 77 Q CB -0.195 28.131 28.738 -0.686 0.000 0.906 77 Q HN 0.681 nan 8.270 nan 0.000 0.452 78 Y N -1.193 119.036 120.300 -0.117 0.000 2.500 78 Y HA 0.502 5.055 4.550 0.004 0.000 0.246 78 Y C 0.829 176.590 175.900 -0.233 0.000 1.146 78 Y CA 0.134 58.176 58.100 -0.098 0.000 1.230 78 Y CB 0.898 39.345 38.460 -0.021 0.000 1.214 78 Y HN 0.200 nan 8.280 nan 0.000 0.526 79 G N 1.425 110.036 108.800 -0.315 0.000 2.725 79 G HA2 -0.226 3.737 3.960 0.004 0.000 0.220 79 G HA3 -0.226 3.737 3.960 0.004 0.000 0.220 79 G C -0.976 173.724 174.900 -0.333 0.000 1.357 79 G CA -0.251 44.483 45.100 -0.611 0.000 0.866 79 G HN 0.313 nan 8.290 nan 0.000 0.548 80 I N -0.945 119.392 120.570 -0.388 0.000 2.913 80 I HA 0.679 4.852 4.170 0.004 0.000 0.302 80 I C -0.148 175.780 176.117 -0.315 0.000 1.246 80 I CA -1.162 59.969 61.300 -0.281 0.000 1.010 80 I CB 1.929 39.756 38.000 -0.289 0.000 1.259 80 I HN 0.812 nan 8.210 nan 0.000 0.434 81 H N 3.657 122.748 119.070 0.035 0.000 2.517 81 H HA 0.417 4.975 4.556 0.004 0.000 0.346 81 H C -1.248 174.188 175.328 0.181 0.000 1.222 81 H CA 0.100 56.197 56.048 0.083 0.000 1.314 81 H CB 0.756 30.633 29.762 0.191 0.000 1.609 81 H HN 0.331 nan 8.280 nan 0.000 0.571 82 Y N 0.569 121.094 120.300 0.375 0.000 2.480 82 Y HA -0.024 4.528 4.550 0.004 0.000 0.338 82 Y C 2.021 178.021 175.900 0.166 0.000 1.220 82 Y CA 0.095 58.326 58.100 0.219 0.000 1.430 82 Y CB 0.384 38.919 38.460 0.126 0.000 1.311 82 Y HN 0.586 nan 8.280 nan 0.000 0.575 83 R N 1.763 122.410 120.500 0.245 0.000 2.105 83 R HA -0.217 4.125 4.340 0.004 0.000 0.239 83 R C 1.712 178.103 176.300 0.152 0.000 1.135 83 R CA 1.859 58.043 56.100 0.140 0.000 0.967 83 R CB -0.117 30.210 30.300 0.045 0.000 0.861 83 R HN 0.908 nan 8.270 nan 0.000 0.442 84 N N -0.268 118.509 118.700 0.128 0.000 2.331 84 N HA -0.141 4.602 4.740 0.004 0.000 0.180 84 N C 1.570 177.152 175.510 0.121 0.000 1.019 84 N CA 1.886 54.992 53.050 0.093 0.000 0.881 84 N CB -0.826 37.679 38.487 0.030 0.000 0.972 84 N HN 0.310 nan 8.380 nan 0.000 0.435 85 T N -4.407 110.259 114.554 0.186 0.000 3.023 85 T HA -0.073 4.280 4.350 0.004 0.000 0.266 85 T C 0.085 174.874 174.700 0.148 0.000 1.093 85 T CA 0.460 62.654 62.100 0.157 0.000 1.129 85 T CB -0.413 68.583 68.868 0.213 0.000 0.899 85 T HN 0.193 nan 8.240 nan 0.000 0.491 86 Y N 3.056 123.390 120.300 0.058 0.000 2.535 86 Y HA 0.438 4.991 4.550 0.004 0.000 0.351 86 Y C -2.843 173.081 175.900 0.039 0.000 1.050 86 Y CA -3.802 54.309 58.100 0.018 0.000 1.168 86 Y CB 1.189 39.660 38.460 0.019 0.000 1.116 86 Y HN 0.100 nan 8.280 nan 0.000 0.654 87 P HA -0.011 nan 4.420 nan 0.000 0.272 87 P C -0.615 176.812 177.300 0.212 0.000 1.230 87 P CA 0.035 63.247 63.100 0.186 0.000 0.788 87 P CB 1.205 32.979 31.700 0.123 0.000 0.949 88 Y N 1.389 121.722 120.300 0.055 0.000 2.377 88 Y HA 0.046 4.598 4.550 0.005 0.000 0.330 88 Y C 1.370 177.309 175.900 0.065 0.000 1.108 88 Y CA 0.517 58.647 58.100 0.050 0.000 1.308 88 Y CB 0.561 39.073 38.460 0.087 0.000 1.216 88 Y HN 0.446 nan 8.280 nan 0.000 0.518 89 E N 2.879 122.793 120.200 -0.478 0.000 2.514 89 E HA 0.191 4.544 4.350 0.004 0.000 0.215 89 E C 1.246 177.517 176.600 -0.548 0.000 0.946 89 E CA 0.413 56.596 56.400 -0.362 0.000 1.038 89 E CB 0.599 30.194 29.700 -0.175 0.000 1.069 89 E HN 1.048 nan 8.360 nan 0.000 0.503 90 G N 1.788 109.899 108.800 -1.148 0.000 2.148 90 G HA2 -0.281 3.681 3.960 0.004 0.000 0.254 90 G HA3 -0.281 3.681 3.960 0.004 0.000 0.254 90 G C 0.245 174.992 174.900 -0.254 0.000 0.981 90 G CA 0.571 45.271 45.100 -0.667 0.000 0.670 90 G HN 0.430 nan 8.290 nan 0.000 0.528 91 V N -3.853 115.933 119.914 -0.214 0.000 3.012 91 V HA 0.794 4.916 4.120 0.004 0.000 0.307 91 V C -0.242 175.832 176.094 -0.034 0.000 1.166 91 V CA -0.774 61.483 62.300 -0.071 0.000 0.974 91 V CB 1.843 33.637 31.823 -0.049 0.000 1.040 91 V HN 0.526 nan 8.190 nan 0.000 0.428 92 Q N 2.637 122.454 119.800 0.028 0.000 2.288 92 Q HA 0.537 4.880 4.340 0.004 0.000 0.254 92 Q C -0.375 175.659 176.000 0.055 0.000 0.932 92 Q CA -0.454 55.384 55.803 0.058 0.000 0.902 92 Q CB 1.061 29.859 28.738 0.101 0.000 1.203 92 Q HN 0.837 nan 8.270 nan 0.000 0.415 93 R N 1.631 122.164 120.500 0.054 0.000 3.151 93 R HA 0.311 4.654 4.340 0.004 0.000 0.231 93 R C -0.872 175.486 176.300 0.097 0.000 1.511 93 R CA -0.834 55.309 56.100 0.072 0.000 1.047 93 R CB 0.486 30.792 30.300 0.010 0.000 1.565 93 R HN 0.635 nan 8.270 nan 0.000 0.513 94 Y N -1.271 119.055 120.300 0.043 0.000 2.300 94 Y HA 0.307 4.860 4.550 0.004 0.000 0.328 94 Y C 0.292 176.234 175.900 0.070 0.000 1.270 94 Y CA -1.617 56.507 58.100 0.040 0.000 1.352 94 Y CB 0.289 38.756 38.460 0.012 0.000 1.286 94 Y HN 0.410 nan 8.280 nan 0.000 0.536 95 c N 5.748 124.398 118.600 0.083 0.000 2.651 95 c HA 0.268 4.840 4.570 0.004 0.000 0.410 95 c C 0.998 175.058 174.090 -0.050 0.000 1.372 95 c CA -0.501 55.853 56.329 0.042 0.000 1.707 95 c CB -1.400 41.156 42.510 0.077 0.000 2.501 95 c HN 1.011 nan 8.230 nan 0.000 0.598 96 R N 4.205 124.632 120.500 -0.122 0.000 2.700 96 R HA 0.170 4.512 4.340 0.004 0.000 0.399 96 R C 1.139 177.345 176.300 -0.156 0.000 1.115 96 R CA -0.199 55.747 56.100 -0.257 0.000 1.058 96 R CB -0.416 29.523 30.300 -0.601 0.000 1.389 96 R HN 0.634 nan 8.270 nan 0.000 0.582 97 S N 2.090 117.852 115.700 0.104 0.000 2.359 97 S HA -0.157 4.316 4.470 0.004 0.000 0.223 97 S C 1.525 176.149 174.600 0.041 0.000 1.039 97 S CA 1.562 59.865 58.200 0.172 0.000 1.042 97 S CB -0.100 63.248 63.200 0.247 0.000 0.915 97 S HN 0.365 nan 8.310 nan 0.000 0.439 98 R N 1.371 121.889 120.500 0.029 0.000 2.316 98 R HA 0.115 4.457 4.340 0.004 0.000 0.202 98 R C 1.785 178.072 176.300 -0.022 0.000 1.029 98 R CA 0.570 56.682 56.100 0.020 0.000 1.018 98 R CB -0.192 30.114 30.300 0.009 0.000 0.888 98 R HN 0.515 nan 8.270 nan 0.000 0.471 99 E N 0.082 120.236 120.200 -0.077 0.000 2.442 99 E HA -0.022 4.331 4.350 0.004 0.000 0.195 99 E C 1.027 177.541 176.600 -0.142 0.000 1.030 99 E CA 0.386 56.730 56.400 -0.093 0.000 0.869 99 E CB 0.342 29.973 29.700 -0.115 0.000 0.857 99 E HN 0.167 nan 8.360 nan 0.000 0.505 100 K N -0.034 120.233 120.400 -0.222 0.000 2.242 100 K HA 0.158 4.481 4.320 0.004 0.000 0.200 100 K C 1.073 177.614 176.600 -0.098 0.000 1.050 100 K CA 0.800 56.930 56.287 -0.262 0.000 0.981 100 K CB 0.988 33.117 32.500 -0.620 0.000 0.795 100 K HN 0.158 nan 8.250 nan 0.000 0.477 101 G N 1.361 110.160 108.800 -0.001 0.000 2.343 101 G HA2 -0.092 3.871 3.960 0.004 0.000 0.562 101 G HA3 -0.092 3.871 3.960 0.004 0.000 0.562 101 G C -2.927 172.097 174.900 0.207 0.000 1.269 101 G CA -1.226 43.919 45.100 0.076 0.000 1.011 101 G HN -0.127 nan 8.290 nan 0.000 0.498 102 P HA 0.343 nan 4.420 nan 0.000 0.266 102 P C -0.010 177.261 177.300 -0.049 0.000 1.186 102 P CA 0.153 63.221 63.100 -0.053 0.000 0.767 102 P CB -0.019 31.587 31.700 -0.157 0.000 0.820 103 Y N 0.636 120.851 120.300 -0.141 0.000 2.330 103 Y HA 0.442 4.995 4.550 0.004 0.000 0.341 103 Y C 1.355 177.047 175.900 -0.347 0.000 1.278 103 Y CA -0.730 57.061 58.100 -0.515 0.000 1.453 103 Y CB -0.503 37.712 38.460 -0.408 0.000 1.342 103 Y HN 0.417 nan 8.280 nan 0.000 0.590 104 A N 1.331 124.053 122.820 -0.164 0.000 1.956 104 A HA 0.624 4.947 4.320 0.004 0.000 0.212 104 A C 0.862 178.419 177.584 -0.045 0.000 1.188 104 A CA 0.792 52.647 52.037 -0.303 0.000 0.675 104 A CB -0.610 17.817 19.000 -0.954 0.000 0.845 104 A HN 1.247 nan 8.150 nan 0.000 0.455 105 A N -1.020 121.747 122.820 -0.088 0.000 2.594 105 A HA 0.691 5.013 4.320 0.004 0.000 0.295 105 A C -0.774 176.485 177.584 -0.541 0.000 1.071 105 A CA -0.536 51.363 52.037 -0.230 0.000 0.685 105 A CB 1.153 19.839 19.000 -0.523 0.000 1.285 105 A HN 0.197 nan 8.150 nan 0.000 0.405 106 K N 0.455 120.552 120.400 -0.505 0.000 2.498 106 K HA 0.658 4.981 4.320 0.004 0.000 0.254 106 K C -0.378 176.028 176.600 -0.323 0.000 0.933 106 K CA -0.205 55.721 56.287 -0.602 0.000 0.806 106 K CB 1.967 33.931 32.500 -0.893 0.000 1.301 106 K HN 0.966 nan 8.250 nan 0.000 0.432 107 T N -1.064 113.326 114.554 -0.273 0.000 2.910 107 T HA 0.342 4.695 4.350 0.004 0.000 0.279 107 T C 0.228 174.844 174.700 -0.140 0.000 0.989 107 T CA -0.609 61.389 62.100 -0.169 0.000 0.968 107 T CB 1.015 69.801 68.868 -0.137 0.000 1.135 107 T HN 0.498 nan 8.240 nan 0.000 0.562 108 D N -0.612 119.734 120.400 -0.090 0.000 2.441 108 D HA 0.338 4.980 4.640 0.004 0.000 0.210 108 D C 0.893 177.156 176.300 -0.062 0.000 1.102 108 D CA 0.280 54.236 54.000 -0.073 0.000 0.840 108 D CB 0.969 41.742 40.800 -0.046 0.000 0.990 108 D HN 0.865 nan 8.370 nan 0.000 0.505 109 G N -0.249 108.517 108.800 -0.058 0.000 2.340 109 G HA2 0.399 4.362 3.960 0.004 0.000 0.299 109 G HA3 0.399 4.362 3.960 0.004 0.000 0.299 109 G C -1.951 172.922 174.900 -0.044 0.000 1.291 109 G CA -0.477 44.593 45.100 -0.050 0.000 0.841 109 G HN -0.060 nan 8.290 nan 0.000 0.500 110 V N 0.582 120.467 119.914 -0.048 0.000 2.808 110 V HA 0.792 4.914 4.120 0.004 0.000 0.308 110 V C -0.773 175.251 176.094 -0.116 0.000 1.099 110 V CA -1.013 61.255 62.300 -0.054 0.000 0.920 110 V CB 1.955 33.788 31.823 0.016 0.000 1.014 110 V HN 0.795 nan 8.190 nan 0.000 0.425 111 R N 2.315 122.611 120.500 -0.340 0.000 2.807 111 R HA 0.596 4.938 4.340 0.004 0.000 0.276 111 R C -0.927 175.066 176.300 -0.512 0.000 0.979 111 R CA -0.751 55.070 56.100 -0.465 0.000 0.928 111 R CB 2.546 32.416 30.300 -0.716 0.000 1.191 111 R HN 0.856 nan 8.270 nan 0.000 0.471 112 Q N 1.249 120.815 119.800 -0.389 0.000 2.309 112 Q HA 0.413 4.756 4.340 0.004 0.000 0.264 112 Q C -0.913 174.883 176.000 -0.339 0.000 1.008 112 Q CA -0.734 54.700 55.803 -0.614 0.000 0.853 112 Q CB 1.991 30.301 28.738 -0.715 0.000 1.314 112 Q HN 0.327 nan 8.270 nan 0.000 0.448 113 V N 3.637 123.389 119.914 -0.271 0.000 2.649 113 V HA 0.052 4.174 4.120 0.004 0.000 0.292 113 V C 0.238 176.230 176.094 -0.169 0.000 1.055 113 V CA -0.310 61.943 62.300 -0.077 0.000 1.023 113 V CB 1.289 33.106 31.823 -0.010 0.000 0.992 113 V HN 0.849 nan 8.190 nan 0.000 0.480 114 Q N 6.596 126.329 119.800 -0.112 0.000 2.263 114 Q HA 0.068 4.411 4.340 0.004 0.000 0.289 114 Q C -2.155 173.756 176.000 -0.148 0.000 1.061 114 Q CA -1.018 54.713 55.803 -0.120 0.000 0.927 114 Q CB 0.812 29.500 28.738 -0.083 0.000 1.154 114 Q HN 0.520 nan 8.270 nan 0.000 0.378 115 P HA -0.057 nan 4.420 nan 0.000 0.274 115 P C -1.007 176.180 177.300 -0.187 0.000 1.246 115 P CA 0.041 62.930 63.100 -0.352 0.000 0.795 115 P CB 0.273 31.604 31.700 -0.615 0.000 1.006 116 Y N -2.765 117.568 120.300 0.054 0.000 4.079 116 Y HA -0.213 4.339 4.550 0.003 0.000 0.223 116 Y C 0.452 176.357 175.900 0.008 0.000 1.155 116 Y CA 0.613 58.754 58.100 0.069 0.000 1.805 116 Y CB -2.856 35.573 38.460 -0.053 0.000 1.571 116 Y HN 0.412 nan 8.280 nan 0.000 0.654 117 N N 0.602 119.292 118.700 -0.016 0.000 2.573 117 N HA 0.167 4.910 4.740 0.004 0.000 0.262 117 N C 0.876 176.151 175.510 -0.392 0.000 1.029 117 N CA 0.050 53.020 53.050 -0.133 0.000 0.882 117 N CB 1.089 39.513 38.487 -0.104 0.000 1.204 117 N HN 0.532 nan 8.380 nan 0.000 0.519 118 E N 2.436 122.313 120.200 -0.537 0.000 2.077 118 E HA -0.120 4.232 4.350 0.004 0.000 0.193 118 E C 1.440 177.782 176.600 -0.430 0.000 0.989 118 E CA 1.606 57.521 56.400 -0.808 0.000 0.800 118 E CB -0.058 29.346 29.700 -0.495 0.000 0.746 118 E HN 0.750 nan 8.360 nan 0.000 0.452 119 G N 0.536 109.177 108.800 -0.265 0.000 2.422 119 G HA2 -0.240 3.722 3.960 0.004 0.000 0.218 119 G HA3 -0.240 3.722 3.960 0.004 0.000 0.218 119 G C 1.637 176.452 174.900 -0.142 0.000 1.146 119 G CA 0.847 45.832 45.100 -0.191 0.000 0.769 119 G HN 0.413 nan 8.290 nan 0.000 0.547 120 A N 0.440 123.173 122.820 -0.146 0.000 1.902 120 A HA 0.064 4.386 4.320 0.004 0.000 0.217 120 A C 2.330 179.900 177.584 -0.024 0.000 1.181 120 A CA 1.644 53.634 52.037 -0.079 0.000 0.623 120 A CB -0.437 18.504 19.000 -0.098 0.000 0.818 120 A HN 0.414 nan 8.150 nan 0.000 0.443 121 L N 0.004 121.151 121.223 -0.127 0.000 2.017 121 L HA -0.112 4.231 4.340 0.004 0.000 0.208 121 L C 2.284 179.114 176.870 -0.066 0.000 1.073 121 L CA 1.721 56.506 54.840 -0.092 0.000 0.745 121 L CB -0.652 41.298 42.059 -0.181 0.000 0.894 121 L HN 0.419 nan 8.230 nan 0.000 0.432 122 L N -1.920 119.199 121.223 -0.173 0.000 2.083 122 L HA -0.255 4.088 4.340 0.004 0.000 0.209 122 L C 2.537 179.342 176.870 -0.107 0.000 1.083 122 L CA 1.585 56.245 54.840 -0.300 0.000 0.752 122 L CB -0.955 40.732 42.059 -0.619 0.000 0.899 122 L HN 0.347 nan 8.230 nan 0.000 0.433 123 Y N 0.672 120.884 120.300 -0.147 0.000 2.128 123 Y HA -0.284 4.268 4.550 0.003 0.000 0.284 123 Y C 2.766 178.645 175.900 -0.035 0.000 1.154 123 Y CA 1.940 59.997 58.100 -0.072 0.000 1.149 123 Y CB -0.148 38.264 38.460 -0.079 0.000 0.976 123 Y HN 0.044 nan 8.280 nan 0.000 0.505 124 S N 0.368 116.067 115.700 -0.002 0.000 2.387 124 S HA -0.125 4.347 4.470 0.004 0.000 0.226 124 S C 1.998 176.535 174.600 -0.106 0.000 1.026 124 S CA 1.433 59.536 58.200 -0.161 0.000 0.972 124 S CB -0.430 62.708 63.200 -0.104 0.000 0.814 124 S HN 0.491 nan 8.310 nan 0.000 0.477 125 I N 1.834 122.440 120.570 0.060 0.000 2.286 125 I HA -0.225 3.948 4.170 0.004 0.000 0.248 125 I C 2.635 178.976 176.117 0.374 0.000 1.115 125 I CA 1.015 62.460 61.300 0.242 0.000 1.392 125 I CB -0.456 37.755 38.000 0.352 0.000 1.065 125 I HN 0.255 nan 8.210 nan 0.000 0.418 126 A N 0.884 123.854 122.820 0.249 0.000 1.940 126 A HA -0.253 4.069 4.320 0.004 0.000 0.219 126 A C 2.024 179.746 177.584 0.231 0.000 1.176 126 A CA 2.285 54.435 52.037 0.190 0.000 0.631 126 A CB -0.944 18.081 19.000 0.043 0.000 0.814 126 A HN 0.533 nan 8.150 nan 0.000 0.446 127 N N -0.844 117.880 118.700 0.040 0.000 2.207 127 N HA 0.003 4.745 4.740 0.004 0.000 0.182 127 N C 0.567 176.079 175.510 0.002 0.000 1.020 127 N CA 1.080 54.129 53.050 -0.001 0.000 0.858 127 N CB 0.057 38.393 38.487 -0.252 0.000 0.991 127 N HN 0.829 nan 8.380 nan 0.000 0.427 128 Q N -1.051 118.671 119.800 -0.130 0.000 2.756 128 Q HA 0.382 4.724 4.340 0.004 0.000 0.295 128 Q C -3.323 172.434 176.000 -0.406 0.000 0.903 128 Q CA -1.714 53.743 55.803 -0.577 0.000 0.768 128 Q CB 1.568 30.044 28.738 -0.437 0.000 1.472 128 Q HN -0.239 nan 8.270 nan 0.000 0.416 129 P HA 0.168 nan 4.420 nan 0.000 0.268 129 P C -1.038 176.248 177.300 -0.024 0.000 1.205 129 P CA -0.055 62.946 63.100 -0.164 0.000 0.771 129 P CB 0.783 32.388 31.700 -0.160 0.000 0.858 130 V N 2.200 122.164 119.914 0.083 0.000 2.604 130 V HA 0.350 4.472 4.120 0.004 0.000 0.305 130 V C 0.216 176.407 176.094 0.162 0.000 1.043 130 V CA -0.636 61.753 62.300 0.147 0.000 0.888 130 V CB 1.947 33.863 31.823 0.155 0.000 0.995 130 V HN 0.481 nan 8.190 nan 0.000 0.429 131 S N 3.876 119.695 115.700 0.197 0.000 2.481 131 S HA 0.581 5.054 4.470 0.004 0.000 0.276 131 S C -0.403 174.320 174.600 0.206 0.000 1.247 131 S CA -0.322 57.989 58.200 0.186 0.000 1.053 131 S CB 0.449 63.779 63.200 0.216 0.000 0.925 131 S HN 1.077 nan 8.310 nan 0.000 0.491 132 V N 3.140 123.145 119.914 0.152 0.000 3.141 132 V HA 0.971 5.093 4.120 0.004 0.000 0.312 132 V C -0.262 175.894 176.094 0.104 0.000 1.157 132 V CA -0.616 61.773 62.300 0.149 0.000 1.041 132 V CB 1.408 33.321 31.823 0.150 0.000 1.071 132 V HN 0.941 nan 8.190 nan 0.000 0.441 133 V N 0.350 120.328 119.914 0.107 0.000 3.040 133 V HA 1.003 5.126 4.120 0.004 0.000 0.312 133 V C -0.816 175.310 176.094 0.054 0.000 1.115 133 V CA -0.611 61.731 62.300 0.070 0.000 0.998 133 V CB 1.293 33.191 31.823 0.124 0.000 1.042 133 V HN 1.946 nan 8.190 nan 0.000 0.433 134 L N -1.300 119.932 121.223 0.015 0.000 2.892 134 L HA 0.682 5.024 4.340 0.004 0.000 0.269 134 L C -0.678 176.161 176.870 -0.052 0.000 1.058 134 L CA -0.843 53.992 54.840 -0.008 0.000 0.923 134 L CB 1.613 43.658 42.059 -0.023 0.000 1.518 134 L HN 0.934 nan 8.230 nan 0.000 0.402 135 E N 0.147 120.304 120.200 -0.072 0.000 2.115 135 E HA 0.671 5.023 4.350 0.004 0.000 0.282 135 E C -0.248 176.199 176.600 -0.255 0.000 0.987 135 E CA 0.129 56.479 56.400 -0.082 0.000 0.797 135 E CB 1.562 31.254 29.700 -0.013 0.000 1.086 135 E HN 0.882 nan 8.360 nan 0.000 0.397 136 A N 3.857 126.474 122.820 -0.339 0.000 2.469 136 A HA 0.314 4.637 4.320 0.004 0.000 0.245 136 A C 1.662 179.199 177.584 -0.077 0.000 1.221 136 A CA 0.631 52.265 52.037 -0.672 0.000 0.946 136 A CB 0.322 18.767 19.000 -0.925 0.000 1.049 136 A HN 0.650 nan 8.150 nan 0.000 0.529 137 A N 0.441 123.253 122.820 -0.014 0.000 2.019 137 A HA 0.284 4.607 4.320 0.004 0.000 0.219 137 A C 1.592 179.249 177.584 0.121 0.000 1.164 137 A CA 1.064 53.132 52.037 0.051 0.000 0.644 137 A CB -1.013 18.001 19.000 0.024 0.000 0.805 137 A HN 0.812 nan 8.150 nan 0.000 0.449 138 G N -0.950 107.951 108.800 0.168 0.000 2.432 138 G HA2 0.247 4.209 3.960 0.004 0.000 0.239 138 G HA3 0.247 4.209 3.960 0.004 0.000 0.239 138 G C 0.715 175.781 174.900 0.276 0.000 1.291 138 G CA 0.181 45.407 45.100 0.210 0.000 0.863 138 G HN 0.446 nan 8.290 nan 0.000 0.560 139 K N 0.749 121.275 120.400 0.211 0.000 2.113 139 K HA -0.153 4.170 4.320 0.004 0.000 0.208 139 K C 1.592 178.357 176.600 0.276 0.000 1.047 139 K CA 1.889 58.300 56.287 0.208 0.000 0.928 139 K CB -0.070 32.515 32.500 0.143 0.000 0.716 139 K HN 0.633 nan 8.250 nan 0.000 0.446 140 D N -0.220 120.375 120.400 0.326 0.000 2.117 140 D HA -0.176 4.466 4.640 0.004 0.000 0.197 140 D C 1.768 178.351 176.300 0.473 0.000 0.987 140 D CA 1.060 55.308 54.000 0.414 0.000 0.829 140 D CB -0.168 40.905 40.800 0.456 0.000 0.961 140 D HN 0.219 nan 8.370 nan 0.000 0.460 141 F N 2.086 122.269 119.950 0.389 0.000 2.134 141 F HA -0.174 4.355 4.527 0.004 0.000 0.299 141 F C 2.498 178.542 175.800 0.406 0.000 1.097 141 F CA 1.202 59.290 58.000 0.146 0.000 1.264 141 F CB -0.016 39.090 39.000 0.176 0.000 1.001 141 F HN -0.196 nan 8.300 nan 0.000 0.479 142 Q N 0.300 120.457 119.800 0.594 0.000 2.084 142 Q HA -0.138 4.205 4.340 0.004 0.000 0.202 142 Q C 2.226 178.543 176.000 0.529 0.000 0.978 142 Q CA 1.528 57.692 55.803 0.602 0.000 0.844 142 Q CB -0.592 28.344 28.738 0.331 0.000 0.898 142 Q HN 0.468 nan 8.270 nan 0.000 0.426 143 L N 0.093 121.502 121.223 0.311 0.000 2.591 143 L HA 0.054 4.396 4.340 0.004 0.000 0.228 143 L C 0.402 177.278 176.870 0.009 0.000 1.133 143 L CA -0.503 54.436 54.840 0.165 0.000 0.880 143 L CB -0.331 41.802 42.059 0.125 0.000 1.033 143 L HN 0.106 nan 8.230 nan 0.000 0.450 144 Y N 2.398 122.557 120.300 -0.235 0.000 2.916 144 Y HA -0.206 4.346 4.550 0.003 0.000 0.344 144 Y C 1.506 177.027 175.900 -0.633 0.000 1.282 144 Y CA 0.182 57.955 58.100 -0.545 0.000 1.604 144 Y CB 0.321 38.168 38.460 -1.021 0.000 1.207 144 Y HN 0.232 nan 8.280 nan 0.000 0.561 145 R N 3.582 123.522 120.500 -0.934 0.000 2.365 145 R HA 0.564 4.907 4.340 0.004 0.000 0.223 145 R C 0.345 176.052 176.300 -0.988 0.000 0.899 145 R CA 0.337 55.957 56.100 -0.799 0.000 1.059 145 R CB 0.367 30.430 30.300 -0.395 0.000 1.086 145 R HN 0.903 nan 8.270 nan 0.000 0.522 146 G N -1.159 106.659 108.800 -1.638 0.000 2.351 146 G HA2 0.379 4.341 3.960 0.004 0.000 0.353 146 G HA3 0.379 4.341 3.960 0.004 0.000 0.353 146 G C -0.191 174.513 174.900 -0.326 0.000 1.358 146 G CA -0.361 44.184 45.100 -0.926 0.000 0.995 146 G HN 0.907 nan 8.290 nan 0.000 0.611 147 G N -1.491 107.288 108.800 -0.035 0.000 2.631 147 G HA2 0.252 4.215 3.960 0.004 0.000 0.504 147 G HA3 0.252 4.215 3.960 0.004 0.000 0.504 147 G C -0.314 174.717 174.900 0.218 0.000 1.306 147 G CA -0.195 44.951 45.100 0.078 0.000 0.897 147 G HN 1.520 nan 8.290 nan 0.000 0.520 148 I N 0.812 121.484 120.570 0.171 0.000 2.291 148 I HA 0.322 4.495 4.170 0.004 0.000 0.292 148 I C 0.429 176.698 176.117 0.254 0.000 1.064 148 I CA -0.406 61.012 61.300 0.197 0.000 1.269 148 I CB 0.663 38.765 38.000 0.169 0.000 1.418 148 I HN 0.441 nan 8.210 nan 0.000 0.485 149 F N 7.725 127.730 119.950 0.092 0.000 2.495 149 F HA 0.173 4.703 4.527 0.005 0.000 0.365 149 F C 0.987 176.830 175.800 0.071 0.000 1.090 149 F CA -0.051 57.984 58.000 0.058 0.000 1.235 149 F CB 0.941 39.850 39.000 -0.153 0.000 1.119 149 F HN 0.288 nan 8.300 nan 0.000 0.562 150 V N 2.783 122.403 119.914 -0.490 0.000 3.398 150 V HA 0.662 4.784 4.120 0.004 0.000 0.298 150 V C 0.757 176.479 176.094 -0.619 0.000 1.496 150 V CA 0.330 62.408 62.300 -0.369 0.000 1.044 150 V CB -0.385 31.338 31.823 -0.167 0.000 0.880 150 V HN 1.374 nan 8.190 nan 0.000 0.443 151 G N 1.525 109.444 108.800 -1.468 0.000 2.501 151 G HA2 -0.081 3.881 3.960 0.004 0.000 0.213 151 G HA3 -0.081 3.881 3.960 0.004 0.000 0.213 151 G C -2.587 172.067 174.900 -0.411 0.000 1.158 151 G CA -0.192 44.364 45.100 -0.906 0.000 1.079 151 G HN 0.574 nan 8.290 nan 0.000 0.586 152 P HA 0.508 nan 4.420 nan 0.000 0.272 152 P C 0.080 177.403 177.300 0.037 0.000 1.230 152 P CA 0.926 63.989 63.100 -0.062 0.000 0.788 152 P CB 0.928 32.621 31.700 -0.011 0.000 0.949 153 c N -1.907 116.716 118.600 0.039 0.000 3.302 153 c HA 0.758 5.331 4.570 0.004 0.000 0.347 153 c C 0.408 174.516 174.090 0.030 0.000 1.218 153 c CA -0.526 55.861 56.329 0.095 0.000 1.234 153 c CB 1.277 43.911 42.510 0.206 0.000 1.551 153 c HN 0.737 nan 8.230 nan 0.000 0.501 154 G N 0.441 109.251 108.800 0.017 0.000 2.543 154 G HA2 0.555 4.518 3.960 0.004 0.000 0.267 154 G HA3 0.555 4.518 3.960 0.004 0.000 0.267 154 G C 0.360 175.227 174.900 -0.055 0.000 1.406 154 G CA -0.045 45.031 45.100 -0.039 0.000 1.048 154 G HN 1.173 nan 8.290 nan 0.000 0.548 155 N N -1.230 117.402 118.700 -0.114 0.000 2.235 155 N HA 0.080 4.823 4.740 0.004 0.000 0.231 155 N C -0.370 175.133 175.510 -0.012 0.000 1.177 155 N CA -0.299 52.699 53.050 -0.087 0.000 0.874 155 N CB 0.692 39.013 38.487 -0.276 0.000 1.097 155 N HN 0.212 nan 8.380 nan 0.000 0.518 156 K N 2.496 122.889 120.400 -0.011 0.000 2.111 156 K HA 0.122 4.445 4.320 0.004 0.000 0.249 156 K C 0.520 177.144 176.600 0.039 0.000 1.157 156 K CA -0.355 55.947 56.287 0.024 0.000 1.048 156 K CB 0.817 33.324 32.500 0.011 0.000 1.498 156 K HN 0.130 nan 8.250 nan 0.000 0.344 157 V N -0.034 119.920 119.914 0.067 0.000 2.788 157 V HA -0.025 4.098 4.120 0.004 0.000 0.307 157 V C 0.394 176.528 176.094 0.068 0.000 1.069 157 V CA 0.290 62.630 62.300 0.067 0.000 1.173 157 V CB 0.667 32.550 31.823 0.099 0.000 0.925 157 V HN 0.809 nan 8.190 nan 0.000 0.492 158 D N 0.097 120.534 120.400 0.062 0.000 2.480 158 D HA 0.177 4.820 4.640 0.004 0.000 0.276 158 D C -0.053 176.333 176.300 0.143 0.000 1.294 158 D CA 0.187 54.232 54.000 0.075 0.000 0.829 158 D CB -0.396 40.428 40.800 0.041 0.000 1.242 158 D HN 0.828 nan 8.370 nan 0.000 0.513 159 H N 0.591 119.654 119.070 -0.012 0.000 2.865 159 H HA 0.774 5.332 4.556 0.004 0.000 0.362 159 H C -1.554 173.777 175.328 0.006 0.000 1.114 159 H CA -0.664 55.379 56.048 -0.009 0.000 1.208 159 H CB 1.920 31.624 29.762 -0.098 0.000 1.727 159 H HN 0.137 nan 8.280 nan 0.000 0.534 160 A N 4.240 126.870 122.820 -0.316 0.000 2.292 160 A HA 0.716 5.039 4.320 0.004 0.000 0.319 160 A C -0.433 176.880 177.584 -0.452 0.000 1.206 160 A CA 0.174 52.076 52.037 -0.225 0.000 0.835 160 A CB 0.212 19.216 19.000 0.007 0.000 1.164 160 A HN 0.791 nan 8.150 nan 0.000 0.505 161 V N -1.640 118.116 119.914 -0.264 0.000 3.087 161 V HA 1.013 5.135 4.120 0.004 0.000 0.311 161 V C -0.127 175.939 176.094 -0.046 0.000 1.333 161 V CA -0.532 61.636 62.300 -0.221 0.000 1.054 161 V CB 1.133 32.813 31.823 -0.239 0.000 1.123 161 V HN 1.899 nan 8.190 nan 0.000 0.473 162 A N -0.075 122.741 122.820 -0.006 0.000 2.381 162 A HA 0.951 5.273 4.320 0.004 0.000 0.299 162 A C -0.220 177.438 177.584 0.123 0.000 1.049 162 A CA -0.201 51.876 52.037 0.067 0.000 0.715 162 A CB 1.218 20.254 19.000 0.061 0.000 1.222 162 A HN 2.265 nan 8.150 nan 0.000 0.428 163 A N 1.751 124.668 122.820 0.162 0.000 2.302 163 A HA 0.520 4.842 4.320 0.004 0.000 0.295 163 A C 0.722 178.462 177.584 0.261 0.000 1.235 163 A CA 0.244 52.414 52.037 0.223 0.000 0.876 163 A CB -0.113 19.022 19.000 0.224 0.000 1.133 163 A HN 1.959 nan 8.150 nan 0.000 0.533 164 V N 0.619 120.728 119.914 0.325 0.000 3.276 164 V HA 0.676 4.799 4.120 0.004 0.000 0.319 164 V C 0.513 176.871 176.094 0.440 0.000 1.427 164 V CA 0.454 63.005 62.300 0.419 0.000 1.102 164 V CB -0.730 31.336 31.823 0.405 0.000 1.020 164 V HN 1.595 nan 8.190 nan 0.000 0.456 165 G N -0.010 108.988 108.800 0.331 0.000 2.320 165 G HA2 0.555 4.518 3.960 0.004 0.000 0.296 165 G HA3 0.555 4.518 3.960 0.004 0.000 0.296 165 G C -1.529 173.496 174.900 0.209 0.000 1.306 165 G CA 0.014 45.201 45.100 0.146 0.000 0.836 165 G HN 1.216 nan 8.290 nan 0.000 0.517 166 Y N -2.763 117.569 120.300 0.054 0.000 2.779 166 Y HA 0.845 5.397 4.550 0.003 0.000 0.340 166 Y C 0.050 175.675 175.900 -0.459 0.000 1.252 166 Y CA -0.746 57.252 58.100 -0.171 0.000 1.072 166 Y CB 0.764 39.130 38.460 -0.156 0.000 1.343 166 Y HN 1.695 nan 8.280 nan 0.000 0.450 167 G N -0.669 107.663 108.800 -0.779 0.000 2.788 167 G HA2 0.543 4.506 3.960 0.004 0.000 0.293 167 G HA3 0.543 4.506 3.960 0.004 0.000 0.293 167 G C -2.823 171.741 174.900 -0.561 0.000 1.392 167 G CA -1.806 42.779 45.100 -0.858 0.000 0.810 167 G HN 0.364 nan 8.290 nan 0.000 0.508 168 P HA -0.080 nan 4.420 nan 0.000 0.216 168 P C 0.906 178.129 177.300 -0.129 0.000 1.153 168 P CA 1.273 64.224 63.100 -0.248 0.000 0.858 168 P CB 0.270 31.869 31.700 -0.169 0.000 0.789 169 N N -2.592 116.072 118.700 -0.059 0.000 2.238 169 N HA 0.127 4.869 4.740 0.004 0.000 0.235 169 N C -0.376 175.242 175.510 0.179 0.000 1.209 169 N CA -0.004 53.092 53.050 0.077 0.000 0.879 169 N CB 0.850 39.431 38.487 0.157 0.000 1.136 169 N HN 0.304 nan 8.380 nan 0.000 0.517 170 Y N -1.982 118.392 120.300 0.124 0.000 2.713 170 Y HA 0.609 5.161 4.550 0.004 0.000 0.335 170 Y C -1.696 174.326 175.900 0.204 0.000 1.222 170 Y CA -1.245 56.950 58.100 0.158 0.000 1.061 170 Y CB 0.749 39.304 38.460 0.158 0.000 1.314 170 Y HN -0.263 nan 8.280 nan 0.000 0.453 171 I N 2.620 123.416 120.570 0.377 0.000 2.465 171 I HA 0.369 4.541 4.170 0.004 0.000 0.291 171 I C -1.276 175.137 176.117 0.493 0.000 1.014 171 I CA -1.064 60.450 61.300 0.356 0.000 1.093 171 I CB 2.003 40.181 38.000 0.297 0.000 1.267 171 I HN 0.620 nan 8.210 nan 0.000 0.431 172 L N 7.957 129.471 121.223 0.486 0.000 2.281 172 L HA 0.491 4.834 4.340 0.004 0.000 0.285 172 L C -0.849 176.238 176.870 0.362 0.000 1.074 172 L CA 0.180 55.276 54.840 0.427 0.000 0.817 172 L CB 0.323 42.619 42.059 0.395 0.000 1.168 172 L HN 0.307 nan 8.230 nan 0.000 0.434 173 I N 5.167 125.942 120.570 0.342 0.000 2.465 173 I HA 0.337 4.509 4.170 0.004 0.000 0.291 173 I C -0.130 176.120 176.117 0.222 0.000 1.014 173 I CA -0.637 60.820 61.300 0.262 0.000 1.093 173 I CB 1.644 39.757 38.000 0.188 0.000 1.267 173 I HN 0.630 nan 8.210 nan 0.000 0.431 174 K N 5.194 125.633 120.400 0.064 0.000 2.262 174 K HA 0.250 4.573 4.320 0.004 0.000 0.282 174 K C -0.275 176.169 176.600 -0.260 0.000 1.066 174 K CA -0.363 55.712 56.287 -0.352 0.000 0.901 174 K CB 0.779 33.132 32.500 -0.245 0.000 1.089 174 K HN 0.503 nan 8.250 nan 0.000 0.476 175 N N 0.978 119.487 118.700 -0.318 0.000 2.458 175 N HA 0.160 4.903 4.740 0.004 0.000 0.271 175 N C -0.658 174.643 175.510 -0.349 0.000 1.210 175 N CA -0.460 52.347 53.050 -0.405 0.000 0.978 175 N CB 1.399 39.461 38.487 -0.709 0.000 1.206 175 N HN 0.542 nan 8.380 nan 0.000 0.536 176 S N 0.112 115.586 115.700 -0.377 0.000 2.457 176 S HA 0.285 4.758 4.470 0.004 0.000 0.237 176 S C -0.569 174.024 174.600 -0.012 0.000 1.213 176 S CA -0.692 57.356 58.200 -0.253 0.000 1.218 176 S CB -0.541 62.416 63.200 -0.406 0.000 0.922 176 S HN 0.534 nan 8.310 nan 0.000 0.488 177 W N 1.911 123.037 121.300 -0.290 0.000 2.693 177 W HA 0.618 5.281 4.660 0.005 0.000 0.415 177 W C 1.039 177.494 176.519 -0.107 0.000 0.932 177 W CA -0.681 56.505 57.345 -0.265 0.000 2.200 177 W CB -0.419 28.780 29.460 -0.436 0.000 1.188 177 W HN 0.748 nan 8.180 nan 0.000 0.665 178 G N 0.611 109.477 108.800 0.110 0.000 2.795 178 G HA2 -0.250 3.713 3.960 0.004 0.000 0.664 178 G HA3 -0.250 3.713 3.960 0.004 0.000 0.664 178 G C 0.775 175.772 174.900 0.162 0.000 1.381 178 G CA -0.055 45.110 45.100 0.108 0.000 0.853 178 G HN 0.195 nan 8.290 nan 0.000 0.545 179 T N -2.247 112.389 114.554 0.136 0.000 3.113 179 T HA 0.309 4.662 4.350 0.004 0.000 0.256 179 T C 2.228 177.021 174.700 0.156 0.000 1.131 179 T CA 1.488 63.678 62.100 0.150 0.000 1.074 179 T CB 0.311 69.247 68.868 0.114 0.000 0.944 179 T HN 1.829 nan 8.240 nan 0.000 0.516 180 G N 0.027 108.925 108.800 0.163 0.000 2.848 180 G HA2 0.198 4.161 3.960 0.004 0.000 0.208 180 G HA3 0.198 4.161 3.960 0.004 0.000 0.208 180 G C -0.063 174.956 174.900 0.200 0.000 1.152 180 G CA -0.626 44.559 45.100 0.141 0.000 0.789 180 G HN 0.649 nan 8.290 nan 0.000 0.531 181 W N 0.401 121.745 121.300 0.073 0.000 2.627 181 W HA 0.521 5.183 4.660 0.004 0.000 0.339 181 W C 0.929 177.484 176.519 0.061 0.000 1.058 181 W CA 0.332 57.733 57.345 0.093 0.000 1.223 181 W CB 1.321 30.913 29.460 0.221 0.000 1.389 181 W HN 0.495 nan 8.180 nan 0.000 0.541 182 G N 3.117 111.362 108.800 -0.926 0.000 2.582 182 G HA2 -0.328 3.635 3.960 0.004 0.000 0.288 182 G HA3 -0.328 3.635 3.960 0.004 0.000 0.288 182 G C -0.380 174.284 174.900 -0.393 0.000 1.247 182 G CA 0.328 44.879 45.100 -0.916 0.000 0.972 182 G HN 0.713 nan 8.290 nan 0.000 0.557 183 E N 1.880 121.995 120.200 -0.142 0.000 2.026 183 E HA 0.378 4.730 4.350 0.004 0.000 0.253 183 E C 0.360 177.029 176.600 0.115 0.000 1.056 183 E CA 0.186 56.564 56.400 -0.036 0.000 0.927 183 E CB -0.560 29.142 29.700 0.003 0.000 1.172 183 E HN 0.555 nan 8.360 nan 0.000 0.445 184 N N 1.686 120.438 118.700 0.086 0.000 2.721 184 N HA -0.277 4.466 4.740 0.004 0.000 0.249 184 N C 0.707 176.380 175.510 0.272 0.000 1.072 184 N CA 0.220 53.363 53.050 0.156 0.000 0.710 184 N CB -0.598 37.971 38.487 0.135 0.000 0.993 184 N HN 0.809 nan 8.380 nan 0.000 0.547 185 G N -2.602 106.365 108.800 0.277 0.000 2.195 185 G HA2 -0.318 3.645 3.960 0.004 0.000 0.224 185 G HA3 -0.318 3.645 3.960 0.004 0.000 0.224 185 G C -0.189 174.828 174.900 0.196 0.000 0.990 185 G CA 0.236 45.505 45.100 0.281 0.000 0.639 185 G HN 0.402 nan 8.290 nan 0.000 0.514 186 Y N -0.354 120.086 120.300 0.233 0.000 2.568 186 Y HA 0.822 5.375 4.550 0.004 0.000 0.327 186 Y C 0.484 176.503 175.900 0.200 0.000 1.163 186 Y CA -0.827 57.399 58.100 0.210 0.000 1.219 186 Y CB 1.646 40.181 38.460 0.124 0.000 1.308 186 Y HN 0.276 nan 8.280 nan 0.000 0.503 187 I N 0.910 121.658 120.570 0.296 0.000 2.722 187 I HA 0.504 4.676 4.170 0.004 0.000 0.295 187 I C -1.397 174.762 176.117 0.070 0.000 1.161 187 I CA -0.875 60.422 61.300 -0.006 0.000 1.032 187 I CB 1.589 39.350 38.000 -0.398 0.000 1.244 187 I HN 0.583 nan 8.210 nan 0.000 0.421 188 R N 7.622 128.145 120.500 0.038 0.000 2.265 188 R HA 0.613 4.955 4.340 0.004 0.000 0.328 188 R C -1.090 175.307 176.300 0.162 0.000 0.969 188 R CA -0.573 55.596 56.100 0.116 0.000 0.832 188 R CB 1.441 31.682 30.300 -0.099 0.000 1.139 188 R HN 0.534 nan 8.270 nan 0.000 0.457 189 I N 3.014 123.739 120.570 0.258 0.000 2.377 189 I HA 0.200 4.372 4.170 0.004 0.000 0.293 189 I C 0.236 176.527 176.117 0.290 0.000 0.987 189 I CA -1.077 60.388 61.300 0.275 0.000 1.185 189 I CB 1.687 39.848 38.000 0.270 0.000 1.341 189 I HN 0.319 nan 8.210 nan 0.000 0.455 190 K N 7.122 127.665 120.400 0.237 0.000 2.489 190 K HA 0.053 4.376 4.320 0.004 0.000 0.278 190 K C -0.106 176.601 176.600 0.179 0.000 1.000 190 K CA 0.327 56.733 56.287 0.198 0.000 1.012 190 K CB 0.531 33.105 32.500 0.123 0.000 0.903 190 K HN 0.709 nan 8.250 nan 0.000 0.485 191 R N 1.991 122.594 120.500 0.171 0.000 2.939 191 R HA 0.643 4.986 4.340 0.004 0.000 0.254 191 R C 0.101 176.472 176.300 0.119 0.000 1.123 191 R CA -0.505 55.700 56.100 0.174 0.000 1.020 191 R CB 0.971 31.363 30.300 0.152 0.000 1.206 191 R HN 0.673 nan 8.270 nan 0.000 0.491 192 G N -0.080 108.791 108.800 0.118 0.000 2.143 192 G HA2 -0.324 3.639 3.960 0.004 0.000 0.248 192 G HA3 -0.324 3.639 3.960 0.004 0.000 0.248 192 G C 0.559 175.501 174.900 0.070 0.000 0.991 192 G CA 0.677 45.820 45.100 0.071 0.000 0.689 192 G HN 0.926 nan 8.290 nan 0.000 0.522 193 T N -2.488 112.119 114.554 0.087 0.000 3.107 193 T HA 0.440 4.793 4.350 0.004 0.000 0.249 193 T C 2.212 176.952 174.700 0.067 0.000 1.096 193 T CA 1.357 63.497 62.100 0.066 0.000 1.012 193 T CB 0.328 69.231 68.868 0.058 0.000 0.977 193 T HN 2.155 nan 8.240 nan 0.000 0.527 194 G N 1.696 110.546 108.800 0.083 0.000 2.143 194 G HA2 -0.266 3.697 3.960 0.004 0.000 0.248 194 G HA3 -0.266 3.697 3.960 0.004 0.000 0.248 194 G C -0.091 174.862 174.900 0.089 0.000 0.991 194 G CA 0.014 45.158 45.100 0.074 0.000 0.689 194 G HN 0.779 nan 8.290 nan 0.000 0.522 195 N N 0.393 119.163 118.700 0.117 0.000 2.485 195 N HA 0.505 5.247 4.740 0.004 0.000 0.243 195 N C 1.302 176.918 175.510 0.175 0.000 0.987 195 N CA 0.209 53.338 53.050 0.132 0.000 0.940 195 N CB 1.092 39.643 38.487 0.107 0.000 1.122 195 N HN -0.020 nan 8.380 nan 0.000 0.509 196 S N 2.647 118.426 115.700 0.131 0.000 2.447 196 S HA -0.062 4.410 4.470 0.004 0.000 0.233 196 S C 0.958 175.695 174.600 0.228 0.000 1.006 196 S CA 0.640 58.935 58.200 0.159 0.000 0.957 196 S CB -0.256 62.926 63.200 -0.029 0.000 0.773 196 S HN 0.643 nan 8.310 nan 0.000 0.507 197 Y N 1.583 121.980 120.300 0.162 0.000 2.373 197 Y HA 0.220 4.772 4.550 0.004 0.000 0.293 197 Y C 1.664 177.505 175.900 -0.098 0.000 1.129 197 Y CA 0.456 58.666 58.100 0.184 0.000 1.226 197 Y CB -0.455 38.048 38.460 0.071 0.000 1.000 197 Y HN 0.336 nan 8.280 nan 0.000 0.549 198 G N -0.156 108.507 108.800 -0.227 0.000 2.705 198 G HA2 -0.169 3.793 3.960 0.004 0.000 0.686 198 G HA3 -0.169 3.793 3.960 0.004 0.000 0.686 198 G C -0.820 173.884 174.900 -0.327 0.000 1.285 198 G CA -0.789 43.718 45.100 -0.989 0.000 0.800 198 G HN 0.034 nan 8.290 nan 0.000 0.611 199 V N 1.724 121.504 119.914 -0.223 0.000 2.617 199 V HA 0.220 4.343 4.120 0.004 0.000 0.304 199 V C 1.992 178.089 176.094 0.006 0.000 1.040 199 V CA 1.046 63.319 62.300 -0.044 0.000 1.149 199 V CB 0.436 32.274 31.823 0.026 0.000 0.914 199 V HN 2.129 nan 8.190 nan 0.000 0.487 200 c N 3.653 122.281 118.600 0.047 0.000 4.331 200 c HA -0.183 4.390 4.570 0.004 0.000 0.293 200 c C 1.652 175.762 174.090 0.033 0.000 1.436 200 c CA 0.589 56.962 56.329 0.073 0.000 1.993 200 c CB -2.528 40.083 42.510 0.168 0.000 1.266 200 c HN 2.029 nan 8.230 nan 0.000 0.795 201 G N -0.758 108.055 108.800 0.022 0.000 2.160 201 G HA2 -0.280 3.683 3.960 0.004 0.000 0.251 201 G HA3 -0.280 3.683 3.960 0.004 0.000 0.251 201 G C 0.504 175.434 174.900 0.050 0.000 1.008 201 G CA 0.525 45.679 45.100 0.089 0.000 0.724 201 G HN 1.214 nan 8.290 nan 0.000 0.514 202 L N -0.760 120.424 121.223 -0.064 0.000 2.263 202 L HA 0.012 4.355 4.340 0.004 0.000 0.216 202 L C 2.006 178.959 176.870 0.139 0.000 1.111 202 L CA 1.884 56.714 54.840 -0.017 0.000 0.773 202 L CB -0.380 41.637 42.059 -0.070 0.000 0.906 202 L HN 0.405 nan 8.230 nan 0.000 0.439 203 Y N -1.648 118.708 120.300 0.093 0.000 2.485 203 Y HA 0.219 4.771 4.550 0.003 0.000 0.260 203 Y C 2.259 178.054 175.900 -0.174 0.000 1.173 203 Y CA -0.000 58.099 58.100 -0.001 0.000 1.252 203 Y CB -1.506 36.977 38.460 0.038 0.000 1.123 203 Y HN 0.068 nan 8.280 nan 0.000 0.524 204 T N -0.976 113.591 114.554 0.022 0.000 2.746 204 T HA -0.105 4.247 4.350 0.004 0.000 0.267 204 T C 0.750 175.333 174.700 -0.194 0.000 1.039 204 T CA 1.714 63.722 62.100 -0.153 0.000 1.142 204 T CB -0.111 68.823 68.868 0.110 0.000 0.866 204 T HN 0.174 nan 8.240 nan 0.000 0.444 205 S N 0.846 116.532 115.700 -0.023 0.000 2.446 205 S HA 0.455 4.928 4.470 0.004 0.000 0.230 205 S C -1.332 173.322 174.600 0.089 0.000 1.051 205 S CA -0.714 57.503 58.200 0.028 0.000 1.113 205 S CB 0.688 64.023 63.200 0.226 0.000 1.184 205 S HN 0.164 nan 8.310 nan 0.000 0.435 206 S N 4.099 119.724 115.700 -0.124 0.000 2.473 206 S HA 0.824 5.296 4.470 0.004 0.000 0.307 206 S C -1.183 173.247 174.600 -0.283 0.000 1.094 206 S CA -0.459 57.725 58.200 -0.026 0.000 1.070 206 S CB 0.740 63.952 63.200 0.020 0.000 1.019 206 S HN 0.573 nan 8.310 nan 0.000 0.480 207 F N 1.660 121.684 119.950 0.123 0.000 2.603 207 F HA 0.695 5.225 4.527 0.005 0.000 0.317 207 F C -0.523 175.358 175.800 0.134 0.000 1.066 207 F CA -0.982 57.051 58.000 0.055 0.000 0.941 207 F CB 1.572 40.614 39.000 0.070 0.000 1.291 207 F HN 0.679 nan 8.300 nan 0.000 0.472 208 Y N -0.377 120.054 120.300 0.219 0.000 2.571 208 Y HA 0.741 5.293 4.550 0.004 0.000 0.341 208 Y C -3.357 172.596 175.900 0.088 0.000 1.076 208 Y CA -3.198 54.971 58.100 0.114 0.000 1.029 208 Y CB 1.226 39.715 38.460 0.049 0.000 1.308 208 Y HN 0.245 nan 8.280 nan 0.000 0.461 209 P HA 0.210 nan 4.420 nan 0.000 0.278 209 P C -0.867 176.527 177.300 0.158 0.000 1.238 209 P CA -0.230 62.931 63.100 0.103 0.000 0.794 209 P CB 2.367 34.091 31.700 0.039 0.000 0.955 210 V N 3.730 123.686 119.914 0.070 0.000 2.435 210 V HA 0.395 4.518 4.120 0.004 0.000 0.290 210 V C 0.302 176.405 176.094 0.015 0.000 1.030 210 V CA -0.232 62.113 62.300 0.076 0.000 0.881 210 V CB 1.223 33.073 31.823 0.046 0.000 0.983 210 V HN 0.537 nan 8.190 nan 0.000 0.445 211 K N 4.599 125.007 120.400 0.014 0.000 2.640 211 K HA 0.424 4.747 4.320 0.004 0.000 0.245 211 K C -0.147 176.451 176.600 -0.003 0.000 0.962 211 K CA -0.218 56.060 56.287 -0.014 0.000 0.896 211 K CB 0.835 33.319 32.500 -0.028 0.000 1.147 211 K HN 0.722 nan 8.250 nan 0.000 0.445 212 N N 0.000 118.696 118.700 -0.006 0.000 1.763 212 N HA 0.000 4.743 4.740 0.004 0.000 0.220 212 N CA 0.000 53.051 53.050 0.002 0.000 0.885 212 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667