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 1pad_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD 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 0.000 176.080 176.117 -0.062 0.000 1.063 1 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 1 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 2 P HA 0.065 nan 4.420 nan 0.000 0.270 2 P C 0.628 177.845 177.300 -0.139 0.000 1.216 2 P CA 0.106 63.137 63.100 -0.115 0.000 0.788 2 P CB 1.557 33.158 31.700 -0.165 0.000 0.883 3 E N -0.961 119.142 120.200 -0.160 0.000 2.385 3 E HA -0.039 4.309 4.350 -0.003 0.000 0.194 3 E C -0.372 175.757 176.600 -0.785 0.000 1.013 3 E CA 0.222 56.405 56.400 -0.361 0.000 0.866 3 E CB 0.111 29.611 29.700 -0.333 0.000 0.832 3 E HN 0.479 nan 8.360 nan 0.000 0.500 4 Y N -0.905 119.227 120.300 -0.280 0.000 2.421 4 Y HA 0.403 4.951 4.550 -0.003 0.000 0.339 4 Y C -0.897 174.676 175.900 -0.544 0.000 0.996 4 Y CA -1.064 56.798 58.100 -0.396 0.000 1.046 4 Y CB 2.294 40.624 38.460 -0.217 0.000 1.226 4 Y HN -0.336 nan 8.280 nan 0.000 0.445 5 V N 3.329 122.871 119.914 -0.620 0.000 2.385 5 V HA 0.280 4.398 4.120 -0.003 0.000 0.277 5 V C -1.075 174.718 176.094 -0.502 0.000 1.012 5 V CA -0.738 61.148 62.300 -0.689 0.000 0.832 5 V CB 1.353 32.609 31.823 -0.945 0.000 1.028 5 V HN 0.794 nan 8.190 nan 0.000 0.436 6 D N 2.846 122.995 120.400 -0.418 0.000 2.492 6 D HA 0.288 4.926 4.640 -0.003 0.000 0.248 6 D C -0.276 175.878 176.300 -0.243 0.000 1.101 6 D CA -0.374 53.490 54.000 -0.227 0.000 0.840 6 D CB 1.940 42.672 40.800 -0.113 0.000 1.209 6 D HN 0.527 nan 8.370 nan 0.000 0.524 7 W N 2.873 124.165 121.300 -0.013 0.000 3.077 7 W HA 0.142 4.801 4.660 -0.003 0.000 0.266 7 W C 2.319 178.844 176.519 0.010 0.000 1.300 7 W CA -0.472 56.874 57.345 0.002 0.000 1.586 7 W CB 0.700 30.173 29.460 0.022 0.000 1.103 7 W HN 0.281 nan 8.180 nan 0.000 0.652 8 R N 0.930 121.543 120.500 0.189 0.000 2.075 8 R HA -0.217 4.121 4.340 -0.003 0.000 0.230 8 R C 1.996 178.346 176.300 0.084 0.000 1.140 8 R CA 1.858 58.025 56.100 0.112 0.000 0.928 8 R CB -1.005 29.297 30.300 0.003 0.000 0.834 8 R HN 0.308 nan 8.270 nan 0.000 0.429 9 Q N 0.712 120.535 119.800 0.038 0.000 2.515 9 Q HA -0.011 4.327 4.340 -0.003 0.000 0.214 9 Q C 0.841 176.867 176.000 0.044 0.000 0.971 9 Q CA 0.858 56.673 55.803 0.020 0.000 0.952 9 Q CB 0.365 29.090 28.738 -0.021 0.000 0.999 9 Q HN 0.015 nan 8.270 nan 0.000 0.524 10 K N 0.061 120.526 120.400 0.108 0.000 2.360 10 K HA 0.141 4.459 4.320 -0.003 0.000 0.196 10 K C 0.661 177.367 176.600 0.176 0.000 1.049 10 K CA 0.625 57.017 56.287 0.175 0.000 1.049 10 K CB 0.898 33.622 32.500 0.373 0.000 0.881 10 K HN 0.409 nan 8.250 nan 0.000 0.542 11 G N 1.501 110.384 108.800 0.138 0.000 2.256 11 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.272 11 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.272 11 G C 0.627 175.581 174.900 0.091 0.000 1.076 11 G CA 0.497 45.655 45.100 0.097 0.000 0.882 11 G HN 0.385 nan 8.290 nan 0.000 0.497 12 A N -1.536 121.356 122.820 0.120 0.000 2.127 12 A HA 0.693 5.011 4.320 -0.003 0.000 0.204 12 A C 1.182 178.792 177.584 0.043 0.000 1.243 12 A CA 1.472 53.538 52.037 0.048 0.000 0.887 12 A CB 0.567 19.576 19.000 0.014 0.000 0.933 12 A HN 1.965 nan 8.150 nan 0.000 0.479 13 V N 1.113 121.089 119.914 0.104 0.000 2.581 13 V HA 0.705 4.823 4.120 -0.003 0.000 0.303 13 V C -0.048 176.112 176.094 0.110 0.000 1.041 13 V CA 0.238 62.608 62.300 0.117 0.000 0.907 13 V CB 1.526 33.464 31.823 0.192 0.000 0.994 13 V HN 0.536 nan 8.190 nan 0.000 0.442 14 T N 3.679 118.286 114.554 0.088 0.000 2.910 14 T HA 0.673 5.021 4.350 -0.003 0.000 0.279 14 T C -2.409 172.352 174.700 0.103 0.000 0.989 14 T CA -1.671 60.473 62.100 0.073 0.000 0.968 14 T CB 0.985 69.872 68.868 0.032 0.000 1.135 14 T HN 0.811 nan 8.240 nan 0.000 0.562 15 P HA 0.092 nan 4.420 nan 0.000 0.271 15 P C -0.306 177.038 177.300 0.073 0.000 1.228 15 P CA -0.340 62.815 63.100 0.093 0.000 0.797 15 P CB 0.152 31.895 31.700 0.072 0.000 0.914 16 V N 1.229 121.173 119.914 0.049 0.000 2.904 16 V HA 0.272 4.390 4.120 -0.003 0.000 0.305 16 V C 0.829 176.937 176.094 0.025 0.000 1.067 16 V CA 0.132 62.425 62.300 -0.012 0.000 1.044 16 V CB 0.542 32.314 31.823 -0.085 0.000 1.050 16 V HN 0.569 nan 8.190 nan 0.000 0.475 17 K N 1.805 122.210 120.400 0.009 0.000 2.439 17 K HA 0.533 4.851 4.320 -0.003 0.000 0.260 17 K C -1.057 175.485 176.600 -0.096 0.000 1.032 17 K CA -0.946 55.359 56.287 0.030 0.000 0.882 17 K CB 1.611 34.213 32.500 0.171 0.000 1.420 17 K HN 0.610 nan 8.250 nan 0.000 0.455 18 N N 1.001 119.632 118.700 -0.115 0.000 2.258 18 N HA 0.073 4.811 4.740 -0.003 0.000 0.299 18 N C -0.043 175.250 175.510 -0.361 0.000 1.047 18 N CA -0.540 52.391 53.050 -0.198 0.000 0.814 18 N CB 1.663 40.134 38.487 -0.028 0.000 1.413 18 N HN 0.674 nan 8.380 nan 0.000 0.478 19 Q N 2.235 121.695 119.800 -0.567 0.000 2.311 19 Q HA 0.212 4.550 4.340 -0.003 0.000 0.203 19 Q C 0.925 177.015 176.000 0.149 0.000 0.954 19 Q CA 0.533 56.029 55.803 -0.512 0.000 0.885 19 Q CB -0.081 28.349 28.738 -0.512 0.000 0.963 19 Q HN 0.754 nan 8.270 nan 0.000 0.471 20 G N 1.440 110.262 108.800 0.037 0.000 2.553 20 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.242 20 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.242 20 G C 0.070 174.972 174.900 0.004 0.000 1.277 20 G CA 0.087 45.214 45.100 0.045 0.000 0.910 20 G HN 0.345 nan 8.290 nan 0.000 0.576 21 S N -0.531 115.173 115.700 0.007 0.000 2.942 21 S HA 0.320 4.788 4.470 -0.003 0.000 0.244 21 S C 0.522 175.146 174.600 0.039 0.000 1.011 21 S CA 0.931 59.127 58.200 -0.006 0.000 1.102 21 S CB -1.435 61.756 63.200 -0.014 0.000 0.812 21 S HN 1.500 nan 8.310 nan 0.000 0.486 22 c N 1.277 119.930 118.600 0.087 0.000 2.340 22 c HA 0.764 5.332 4.570 -0.003 0.000 0.323 22 c C 0.955 175.132 174.090 0.145 0.000 1.260 22 c CA -0.751 55.667 56.329 0.147 0.000 1.464 22 c CB -0.043 42.617 42.510 0.250 0.000 2.156 22 c HN 0.543 nan 8.230 nan 0.000 0.476 23 G N 4.415 113.306 108.800 0.151 0.000 2.985 23 G HA2 0.375 4.333 3.960 -0.003 0.000 0.282 23 G HA3 0.375 4.333 3.960 -0.003 0.000 0.282 23 G C 0.675 175.751 174.900 0.293 0.000 0.791 23 G CA 0.368 45.575 45.100 0.179 0.000 1.934 23 G HN 1.307 nan 8.290 nan 0.000 0.563 24 S N -0.148 115.698 115.700 0.244 0.000 3.031 24 S HA -0.008 4.460 4.470 -0.003 0.000 0.253 24 S C 2.024 176.596 174.600 -0.047 0.000 0.996 24 S CA 0.372 58.654 58.200 0.136 0.000 1.098 24 S CB -1.088 62.146 63.200 0.056 0.000 1.042 24 S HN 1.247 nan 8.310 nan 0.000 0.593 25 C N 2.038 121.422 119.300 0.139 0.000 2.246 25 C HA -0.321 4.137 4.460 -0.003 0.000 0.229 25 C C 2.620 177.652 174.990 0.069 0.000 1.017 25 C CA 1.838 60.939 59.018 0.138 0.000 1.876 25 C CB -2.367 25.526 27.740 0.254 0.000 1.874 25 C HN 0.879 nan 8.230 nan 0.000 0.387 26 W N 2.447 123.772 121.300 0.043 0.000 2.358 26 W HA 0.166 4.824 4.660 -0.005 0.000 0.303 26 W C 2.440 178.953 176.519 -0.010 0.000 1.208 26 W CA 1.665 59.005 57.345 -0.008 0.000 1.274 26 W CB -1.854 27.565 29.460 -0.069 0.000 1.138 26 W HN 0.698 nan 8.180 nan 0.000 0.515 27 A N 0.192 122.504 122.820 -0.846 0.000 2.014 27 A HA -0.012 4.306 4.320 -0.003 0.000 0.218 27 A C 1.866 179.152 177.584 -0.496 0.000 1.163 27 A CA 1.035 52.543 52.037 -0.882 0.000 0.652 27 A CB -1.180 16.913 19.000 -1.511 0.000 0.808 27 A HN 0.216 nan 8.150 nan 0.000 0.449 28 F N -0.251 119.446 119.950 -0.420 0.000 2.187 28 F HA -0.079 4.446 4.527 -0.004 0.000 0.295 28 F C 2.950 178.648 175.800 -0.169 0.000 1.091 28 F CA 1.520 59.348 58.000 -0.286 0.000 1.308 28 F CB -0.319 38.505 39.000 -0.294 0.000 1.030 28 F HN 0.270 nan 8.300 nan 0.000 0.487 29 S N 0.084 115.813 115.700 0.048 0.000 2.370 29 S HA -0.238 4.230 4.470 -0.003 0.000 0.226 29 S C 2.298 176.920 174.600 0.037 0.000 1.033 29 S CA 1.355 59.577 58.200 0.037 0.000 1.011 29 S CB -0.603 62.622 63.200 0.043 0.000 0.852 29 S HN 0.305 nan 8.310 nan 0.000 0.457 30 A N 1.529 124.355 122.820 0.010 0.000 1.858 30 A HA -0.043 4.276 4.320 -0.003 0.000 0.216 30 A C 2.516 180.086 177.584 -0.023 0.000 1.190 30 A CA 2.102 54.141 52.037 0.004 0.000 0.617 30 A CB -1.582 17.404 19.000 -0.023 0.000 0.827 30 A HN 1.172 nan 8.150 nan 0.000 0.443 31 V N -0.076 119.792 119.914 -0.078 0.000 2.453 31 V HA -0.219 3.899 4.120 -0.003 0.000 0.252 31 V C 2.264 178.386 176.094 0.048 0.000 1.068 31 V CA 2.824 65.102 62.300 -0.038 0.000 1.070 31 V CB -0.981 30.764 31.823 -0.131 0.000 0.664 31 V HN 0.721 nan 8.190 nan 0.000 0.461 32 V N 1.446 121.377 119.914 0.029 0.000 2.488 32 V HA -0.111 4.007 4.120 -0.003 0.000 0.246 32 V C 2.660 178.779 176.094 0.041 0.000 1.046 32 V CA 2.819 65.148 62.300 0.048 0.000 1.053 32 V CB -0.828 31.028 31.823 0.054 0.000 0.679 32 V HN 0.866 nan 8.190 nan 0.000 0.458 33 T N -0.387 114.193 114.554 0.044 0.000 2.588 33 T HA -0.193 4.155 4.350 -0.003 0.000 0.261 33 T C 1.906 176.622 174.700 0.027 0.000 1.069 33 T CA 2.138 64.267 62.100 0.049 0.000 1.172 33 T CB -0.920 68.004 68.868 0.095 0.000 0.863 33 T HN 0.453 nan 8.240 nan 0.000 0.408 34 I N 1.629 122.212 120.570 0.022 0.000 2.113 34 I HA -0.248 3.921 4.170 -0.003 0.000 0.242 34 I C 3.027 179.170 176.117 0.042 0.000 1.064 34 I CA 2.127 63.419 61.300 -0.013 0.000 1.320 34 I CB -0.590 37.345 38.000 -0.108 0.000 1.028 34 I HN 0.444 nan 8.210 nan 0.000 0.406 35 E N 0.652 120.933 120.200 0.135 0.000 2.055 35 E HA -0.292 4.057 4.350 -0.003 0.000 0.209 35 E C 2.172 178.814 176.600 0.070 0.000 1.036 35 E CA 1.824 58.355 56.400 0.219 0.000 0.849 35 E CB -0.489 29.298 29.700 0.144 0.000 0.767 35 E HN 0.612 nan 8.360 nan 0.000 0.461 36 G N 0.998 109.784 108.800 -0.023 0.000 2.553 36 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.218 36 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.218 36 G C 1.539 176.328 174.900 -0.185 0.000 1.195 36 G CA 1.177 46.181 45.100 -0.159 0.000 0.779 36 G HN 0.288 nan 8.290 nan 0.000 0.577 37 I N 1.080 121.567 120.570 -0.137 0.000 2.208 37 I HA -0.142 4.026 4.170 -0.003 0.000 0.245 37 I C 2.493 178.578 176.117 -0.053 0.000 1.097 37 I CA 0.673 61.907 61.300 -0.110 0.000 1.363 37 I CB -0.169 37.798 38.000 -0.055 0.000 1.051 37 I HN 0.108 nan 8.210 nan 0.000 0.413 38 I N 0.397 120.967 120.570 0.000 0.000 2.423 38 I HA -0.270 3.898 4.170 -0.003 0.000 0.254 38 I C 2.274 178.418 176.117 0.045 0.000 1.151 38 I CA 1.391 62.724 61.300 0.054 0.000 1.421 38 I CB -1.349 36.761 38.000 0.184 0.000 1.079 38 I HN 0.328 nan 8.210 nan 0.000 0.431 39 K N 0.798 121.203 120.400 0.009 0.000 2.356 39 K HA 0.034 4.353 4.320 -0.003 0.000 0.195 39 K C 1.798 178.381 176.600 -0.028 0.000 1.037 39 K CA 0.319 56.604 56.287 -0.003 0.000 1.014 39 K CB 0.326 32.817 32.500 -0.014 0.000 0.815 39 K HN 0.145 nan 8.250 nan 0.000 0.507 40 I N 1.265 121.791 120.570 -0.074 0.000 2.614 40 I HA -0.180 3.988 4.170 -0.003 0.000 0.258 40 I C 1.814 177.918 176.117 -0.021 0.000 1.189 40 I CA 0.948 62.200 61.300 -0.081 0.000 1.462 40 I CB -0.407 37.500 38.000 -0.154 0.000 1.092 40 I HN 0.098 nan 8.210 nan 0.000 0.442 41 R N 0.125 120.619 120.500 -0.010 0.000 2.125 41 R HA 0.096 4.434 4.340 -0.003 0.000 0.195 41 R C 2.294 178.604 176.300 0.016 0.000 1.138 41 R CA 1.582 57.685 56.100 0.007 0.000 1.123 41 R CB -1.246 29.058 30.300 0.005 0.000 1.049 41 R HN 0.383 nan 8.270 nan 0.000 0.503 42 T N -1.412 113.154 114.554 0.020 0.000 2.788 42 T HA -0.014 4.334 4.350 -0.003 0.000 0.268 42 T C 1.382 176.099 174.700 0.029 0.000 1.044 42 T CA 1.434 63.551 62.100 0.029 0.000 1.139 42 T CB -0.343 68.550 68.868 0.041 0.000 0.867 42 T HN 0.496 nan 8.240 nan 0.000 0.454 43 G N 1.143 109.959 108.800 0.026 0.000 2.171 43 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.238 43 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.238 43 G C -0.257 174.659 174.900 0.027 0.000 1.039 43 G CA -0.024 45.092 45.100 0.026 0.000 0.759 43 G HN 0.775 nan 8.290 nan 0.000 0.501 44 N N -0.450 118.269 118.700 0.032 0.000 2.540 44 N HA 0.510 5.248 4.740 -0.003 0.000 0.275 44 N C -0.452 175.075 175.510 0.028 0.000 1.053 44 N CA -0.771 52.299 53.050 0.033 0.000 0.876 44 N CB 1.310 39.829 38.487 0.053 0.000 1.284 44 N HN 0.226 nan 8.380 nan 0.000 0.518 45 L N 3.040 124.266 121.223 0.005 0.000 2.319 45 L HA 0.426 4.764 4.340 -0.003 0.000 0.280 45 L C -0.802 176.029 176.870 -0.064 0.000 1.099 45 L CA 0.262 55.092 54.840 -0.016 0.000 0.828 45 L CB 0.173 42.227 42.059 -0.009 0.000 1.150 45 L HN 0.552 nan 8.230 nan 0.000 0.442 46 N N 3.188 121.811 118.700 -0.129 0.000 2.284 46 N HA 0.423 5.161 4.740 -0.003 0.000 0.289 46 N C -1.584 173.664 175.510 -0.437 0.000 1.179 46 N CA -0.830 52.034 53.050 -0.310 0.000 0.774 46 N CB 1.579 39.767 38.487 -0.498 0.000 1.548 46 N HN 0.592 nan 8.380 nan 0.000 0.473 47 Q N 1.846 121.429 119.800 -0.362 0.000 2.394 47 Q HA 0.324 4.662 4.340 -0.003 0.000 0.259 47 Q C -1.481 174.409 176.000 -0.184 0.000 1.021 47 Q CA -0.444 55.229 55.803 -0.216 0.000 0.805 47 Q CB 0.708 29.394 28.738 -0.086 0.000 1.226 47 Q HN 0.558 nan 8.270 nan 0.000 0.476 48 Y N 0.245 120.583 120.300 0.064 0.000 2.403 48 Y HA 0.257 4.805 4.550 -0.003 0.000 0.323 48 Y C 0.711 176.573 175.900 -0.063 0.000 1.226 48 Y CA -0.771 57.343 58.100 0.023 0.000 1.235 48 Y CB 1.572 39.997 38.460 -0.059 0.000 1.248 48 Y HN 0.417 nan 8.280 nan 0.000 0.489 49 S N 0.964 116.733 115.700 0.116 0.000 2.505 49 S HA 0.098 4.566 4.470 -0.003 0.000 0.276 49 S C 0.305 174.741 174.600 -0.274 0.000 1.274 49 S CA -0.657 57.506 58.200 -0.063 0.000 1.053 49 S CB 0.556 63.743 63.200 -0.022 0.000 0.919 49 S HN 0.678 nan 8.310 nan 0.000 0.490 50 E N 3.374 123.313 120.200 -0.435 0.000 2.216 50 E HA 0.020 4.368 4.350 -0.003 0.000 0.192 50 E C 1.799 178.113 176.600 -0.477 0.000 0.973 50 E CA 0.330 56.338 56.400 -0.653 0.000 0.851 50 E CB -0.329 28.559 29.700 -1.353 0.000 0.804 50 E HN 0.724 nan 8.360 nan 0.000 0.477 51 Q N 1.766 121.414 119.800 -0.253 0.000 2.112 51 Q HA -0.264 4.074 4.340 -0.003 0.000 0.206 51 Q C 2.059 177.860 176.000 -0.331 0.000 0.987 51 Q CA 2.235 58.000 55.803 -0.063 0.000 0.858 51 Q CB -0.165 28.657 28.738 0.140 0.000 0.905 51 Q HN 0.455 nan 8.270 nan 0.000 0.420 52 E N -0.974 118.738 120.200 -0.813 0.000 2.058 52 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 52 E C 1.714 178.029 176.600 -0.474 0.000 0.997 52 E CA 1.229 56.924 56.400 -1.175 0.000 0.801 52 E CB -0.220 28.677 29.700 -1.339 0.000 0.746 52 E HN 0.379 nan 8.360 nan 0.000 0.450 53 L N 1.225 122.212 121.223 -0.392 0.000 2.127 53 L HA -0.154 4.184 4.340 -0.003 0.000 0.211 53 L C 2.261 179.083 176.870 -0.081 0.000 1.089 53 L CA 1.343 56.035 54.840 -0.247 0.000 0.757 53 L CB -0.888 40.942 42.059 -0.382 0.000 0.899 53 L HN 0.381 nan 8.230 nan 0.000 0.434 54 L N -0.709 120.420 121.223 -0.158 0.000 2.007 54 L HA -0.197 4.141 4.340 -0.003 0.000 0.205 54 L C 1.963 178.901 176.870 0.113 0.000 1.073 54 L CA 1.720 56.603 54.840 0.072 0.000 0.744 54 L CB -0.430 41.650 42.059 0.034 0.000 0.898 54 L HN 0.312 nan 8.230 nan 0.000 0.435 55 D N -0.998 119.414 120.400 0.021 0.000 2.264 55 D HA -0.168 4.470 4.640 -0.003 0.000 0.208 55 D C 2.158 178.453 176.300 -0.008 0.000 0.966 55 D CA 0.878 54.895 54.000 0.028 0.000 0.864 55 D CB -0.376 40.448 40.800 0.041 0.000 0.933 55 D HN 0.357 nan 8.370 nan 0.000 0.499 56 c N 0.486 119.061 118.600 -0.041 0.000 2.524 56 c HA 0.018 4.586 4.570 -0.003 0.000 0.284 56 c C 0.884 174.948 174.090 -0.044 0.000 1.346 56 c CA -0.240 56.048 56.329 -0.068 0.000 1.739 56 c CB -0.263 42.179 42.510 -0.112 0.000 2.119 56 c HN 0.121 nan 8.230 nan 0.000 0.501 57 D N 0.671 121.080 120.400 0.016 0.000 2.359 57 D HA 0.111 4.750 4.640 -0.003 0.000 0.250 57 D C 1.123 177.381 176.300 -0.070 0.000 1.264 57 D CA 0.205 54.204 54.000 -0.001 0.000 0.911 57 D CB 0.382 41.258 40.800 0.126 0.000 1.056 57 D HN 0.133 nan 8.370 nan 0.000 0.499 58 R N 2.756 123.195 120.500 -0.101 0.000 2.280 58 R HA 0.108 4.446 4.340 -0.003 0.000 0.195 58 R C 1.777 177.940 176.300 -0.229 0.000 0.935 58 R CA 0.172 56.200 56.100 -0.121 0.000 1.033 58 R CB -0.184 30.080 30.300 -0.060 0.000 0.964 58 R HN 0.401 nan 8.270 nan 0.000 0.489 59 R N 0.082 120.430 120.500 -0.254 0.000 2.148 59 R HA 0.104 4.443 4.340 -0.003 0.000 0.223 59 R C 0.144 176.065 176.300 -0.632 0.000 1.088 59 R CA 0.718 56.632 56.100 -0.310 0.000 0.985 59 R CB 0.275 30.453 30.300 -0.204 0.000 0.880 59 R HN -0.034 nan 8.270 nan 0.000 0.451 60 S N -1.113 114.130 115.700 -0.760 0.000 2.713 60 S HA 0.221 4.689 4.470 -0.003 0.000 0.283 60 S C -0.756 173.223 174.600 -1.035 0.000 1.161 60 S CA -0.605 56.853 58.200 -1.238 0.000 0.999 60 S CB 0.756 62.980 63.200 -1.626 0.000 1.039 60 S HN 0.228 nan 8.310 nan 0.000 0.548 61 Y N 1.016 121.023 120.300 -0.489 0.000 2.813 61 Y HA 0.391 4.938 4.550 -0.004 0.000 0.378 61 Y C 1.566 177.429 175.900 -0.061 0.000 1.023 61 Y CA -0.512 57.459 58.100 -0.215 0.000 1.567 61 Y CB -0.755 37.587 38.460 -0.197 0.000 1.492 61 Y HN 0.938 nan 8.280 nan 0.000 0.533 62 G N 0.370 109.262 108.800 0.154 0.000 2.699 62 G HA2 -0.434 3.525 3.960 -0.003 0.000 0.408 62 G HA3 -0.434 3.525 3.960 -0.003 0.000 0.408 62 G C 0.662 175.829 174.900 0.446 0.000 1.112 62 G CA 0.809 46.170 45.100 0.435 0.000 0.885 62 G HN 0.546 nan 8.290 nan 0.000 0.690 63 c N 2.370 121.139 118.600 0.282 0.000 3.837 63 c HA 0.424 4.992 4.570 -0.003 0.000 0.585 63 c C 0.902 175.100 174.090 0.180 0.000 1.112 63 c CA 0.899 57.363 56.329 0.224 0.000 1.153 63 c CB -2.689 39.917 42.510 0.161 0.000 1.405 63 c HN 0.995 nan 8.230 nan 0.000 0.646 64 N N -0.733 118.097 118.700 0.216 0.000 4.441 64 N HA 0.156 4.894 4.740 -0.003 0.000 0.164 64 N C -0.483 175.072 175.510 0.074 0.000 0.820 64 N CA 0.129 53.256 53.050 0.129 0.000 2.689 64 N CB -1.121 37.408 38.487 0.070 0.000 1.504 64 N HN 0.710 nan 8.380 nan 0.000 0.805 65 G N -0.595 108.258 108.800 0.088 0.000 2.627 65 G HA2 0.534 4.492 3.960 -0.003 0.000 0.680 65 G HA3 0.534 4.492 3.960 -0.003 0.000 0.680 65 G C -0.192 174.502 174.900 -0.344 0.000 1.341 65 G CA -0.197 44.861 45.100 -0.070 0.000 0.835 65 G HN 1.469 nan 8.290 nan 0.000 0.643 66 G N -0.634 107.700 108.800 -0.778 0.000 2.349 66 G HA2 0.685 4.644 3.960 -0.003 0.000 0.294 66 G HA3 0.685 4.644 3.960 -0.003 0.000 0.294 66 G C -1.785 172.303 174.900 -1.353 0.000 1.380 66 G CA -0.552 43.532 45.100 -1.693 0.000 0.811 66 G HN 1.305 nan 8.290 nan 0.000 0.519 67 Y N 0.731 120.499 120.300 -0.887 0.000 2.402 67 Y HA 0.375 4.923 4.550 -0.003 0.000 0.325 67 Y C -1.481 174.087 175.900 -0.552 0.000 1.009 67 Y CA -2.001 55.567 58.100 -0.886 0.000 1.278 67 Y CB 2.713 40.029 38.460 -1.907 0.000 1.105 67 Y HN 0.392 nan 8.280 nan 0.000 0.476 68 P HA -0.224 nan 4.420 nan 0.000 0.219 68 P C 0.988 178.349 177.300 0.101 0.000 1.144 68 P CA 1.877 65.090 63.100 0.188 0.000 0.806 68 P CB 0.072 31.929 31.700 0.262 0.000 0.771 69 W N -1.615 119.676 121.300 -0.015 0.000 2.996 69 W HA 0.307 4.966 4.660 -0.002 0.000 0.270 69 W C 1.652 178.043 176.519 -0.212 0.000 1.280 69 W CA 0.238 57.372 57.345 -0.352 0.000 1.549 69 W CB -1.383 27.532 29.460 -0.907 0.000 1.079 69 W HN -0.099 nan 8.180 nan 0.000 0.629 70 S N 1.755 117.108 115.700 -0.578 0.000 2.355 70 S HA -0.071 4.397 4.470 -0.003 0.000 0.222 70 S C 2.305 176.866 174.600 -0.065 0.000 1.031 70 S CA 2.265 60.307 58.200 -0.263 0.000 0.993 70 S CB -0.653 62.296 63.200 -0.419 0.000 0.859 70 S HN 0.292 nan 8.310 nan 0.000 0.453 71 A N 2.066 124.899 122.820 0.023 0.000 1.870 71 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 71 A C 2.150 179.730 177.584 -0.008 0.000 1.224 71 A CA 2.119 54.204 52.037 0.080 0.000 0.650 71 A CB -1.315 17.771 19.000 0.144 0.000 0.836 71 A HN 0.574 nan 8.150 nan 0.000 0.454 72 L N -1.088 120.129 121.223 -0.009 0.000 1.971 72 L HA -0.326 4.012 4.340 -0.003 0.000 0.215 72 L C 2.976 179.816 176.870 -0.050 0.000 1.072 72 L CA 2.221 57.042 54.840 -0.032 0.000 0.758 72 L CB -0.906 41.152 42.059 -0.003 0.000 0.889 72 L HN 0.665 nan 8.230 nan 0.000 0.433 73 Q N 0.259 120.035 119.800 -0.039 0.000 2.062 73 Q HA -0.281 4.057 4.340 -0.003 0.000 0.209 73 Q C 2.415 178.389 176.000 -0.043 0.000 0.996 73 Q CA 1.987 57.765 55.803 -0.042 0.000 0.859 73 Q CB -0.205 28.527 28.738 -0.009 0.000 0.920 73 Q HN 0.504 nan 8.270 nan 0.000 0.415 74 L N 0.091 121.309 121.223 -0.009 0.000 1.963 74 L HA -0.270 4.069 4.340 -0.003 0.000 0.220 74 L C 2.498 179.373 176.870 0.008 0.000 1.076 74 L CA 2.032 56.906 54.840 0.057 0.000 0.772 74 L CB -0.762 41.322 42.059 0.043 0.000 0.892 74 L HN 0.259 nan 8.230 nan 0.000 0.435 75 V N 0.223 120.083 119.914 -0.090 0.000 2.231 75 V HA -0.399 3.720 4.120 -0.003 0.000 0.250 75 V C 2.802 178.775 176.094 -0.202 0.000 1.058 75 V CA 2.155 64.338 62.300 -0.196 0.000 1.022 75 V CB -1.309 30.382 31.823 -0.220 0.000 0.640 75 V HN 0.641 nan 8.190 nan 0.000 0.445 76 A N -0.964 121.763 122.820 -0.155 0.000 1.903 76 A HA -0.358 3.960 4.320 -0.003 0.000 0.219 76 A C 2.180 179.657 177.584 -0.178 0.000 1.191 76 A CA 2.527 54.477 52.037 -0.146 0.000 0.638 76 A CB -0.595 18.341 19.000 -0.107 0.000 0.823 76 A HN 0.702 nan 8.150 nan 0.000 0.451 77 Q N -2.114 117.561 119.800 -0.209 0.000 1.990 77 Q HA -0.148 4.190 4.340 -0.003 0.000 0.200 77 Q C 1.869 177.576 176.000 -0.488 0.000 0.980 77 Q CA 1.951 57.534 55.803 -0.366 0.000 0.832 77 Q CB -0.246 28.227 28.738 -0.442 0.000 0.897 77 Q HN 0.830 nan 8.270 nan 0.000 0.427 78 Y N -1.267 118.920 120.300 -0.188 0.000 2.435 78 Y HA 0.376 4.925 4.550 -0.002 0.000 0.251 78 Y C 1.193 176.737 175.900 -0.594 0.000 1.077 78 Y CA 0.700 58.636 58.100 -0.274 0.000 1.243 78 Y CB -0.093 38.218 38.460 -0.249 0.000 1.107 78 Y HN 0.208 nan 8.280 nan 0.000 0.496 79 G N -0.605 107.794 108.800 -0.669 0.000 2.367 79 G HA2 0.367 4.325 3.960 -0.003 0.000 0.272 79 G HA3 0.367 4.325 3.960 -0.003 0.000 0.272 79 G C -2.067 172.367 174.900 -0.776 0.000 1.271 79 G CA -0.295 44.291 45.100 -0.857 0.000 0.893 79 G HN 0.268 nan 8.290 nan 0.000 0.485 80 I N -0.442 119.727 120.570 -0.668 0.000 2.785 80 I HA 0.488 4.657 4.170 -0.003 0.000 0.293 80 I C -0.932 175.000 176.117 -0.307 0.000 1.446 80 I CA -0.803 60.257 61.300 -0.401 0.000 1.028 80 I CB 1.944 39.691 38.000 -0.422 0.000 1.349 80 I HN 0.766 nan 8.210 nan 0.000 0.438 81 H N 4.441 123.513 119.070 0.003 0.000 2.500 81 H HA 0.442 4.996 4.556 -0.003 0.000 0.351 81 H C -0.996 174.429 175.328 0.162 0.000 1.281 81 H CA 0.308 56.402 56.048 0.077 0.000 1.368 81 H CB 0.711 30.623 29.762 0.250 0.000 1.616 81 H HN 0.343 nan 8.280 nan 0.000 0.591 82 Y N -0.036 120.523 120.300 0.431 0.000 2.258 82 Y HA 0.071 4.619 4.550 -0.003 0.000 0.345 82 Y C 1.691 177.714 175.900 0.205 0.000 1.303 82 Y CA 0.107 58.357 58.100 0.250 0.000 1.537 82 Y CB 0.427 38.977 38.460 0.149 0.000 1.383 82 Y HN 0.470 nan 8.280 nan 0.000 0.606 83 R N 0.689 121.363 120.500 0.290 0.000 2.426 83 R HA 0.092 4.431 4.340 -0.003 0.000 0.263 83 R C 0.147 176.542 176.300 0.159 0.000 0.961 83 R CA 0.182 56.388 56.100 0.177 0.000 1.086 83 R CB -0.012 30.340 30.300 0.087 0.000 1.186 83 R HN 0.670 nan 8.270 nan 0.000 0.537 84 N N -1.006 117.807 118.700 0.187 0.000 2.564 84 N HA -0.049 4.689 4.740 -0.003 0.000 0.202 84 N C 1.177 176.760 175.510 0.122 0.000 1.052 84 N CA 1.116 54.237 53.050 0.118 0.000 0.872 84 N CB 0.540 39.065 38.487 0.064 0.000 1.303 84 N HN 0.141 nan 8.380 nan 0.000 0.440 85 T N -2.799 111.870 114.554 0.192 0.000 3.188 85 T HA 0.183 4.531 4.350 -0.003 0.000 0.250 85 T C 0.291 175.032 174.700 0.069 0.000 1.077 85 T CA 0.126 62.294 62.100 0.113 0.000 0.967 85 T CB -0.378 68.610 68.868 0.200 0.000 1.006 85 T HN 0.278 nan 8.240 nan 0.000 0.552 86 Y N 0.825 121.148 120.300 0.038 0.000 3.413 86 Y HA 0.202 4.750 4.550 -0.004 0.000 0.198 86 Y C -2.670 173.254 175.900 0.039 0.000 0.722 86 Y CA -1.842 56.264 58.100 0.010 0.000 1.135 86 Y CB 0.970 39.434 38.460 0.007 0.000 1.248 86 Y HN 0.146 nan 8.280 nan 0.000 0.658 87 P HA -0.179 nan 4.420 nan 0.000 0.269 87 P C -0.613 176.821 177.300 0.224 0.000 1.205 87 P CA 0.549 63.760 63.100 0.185 0.000 0.780 87 P CB 0.839 32.611 31.700 0.120 0.000 0.858 88 Y N 1.340 121.681 120.300 0.068 0.000 2.319 88 Y HA 0.097 4.645 4.550 -0.002 0.000 0.328 88 Y C 1.527 177.481 175.900 0.089 0.000 1.133 88 Y CA 0.062 58.202 58.100 0.066 0.000 1.265 88 Y CB 0.770 39.285 38.460 0.092 0.000 1.218 88 Y HN 0.519 nan 8.280 nan 0.000 0.508 89 E N 2.634 122.523 120.200 -0.517 0.000 2.367 89 E HA 0.318 4.666 4.350 -0.003 0.000 0.204 89 E C 1.192 177.357 176.600 -0.725 0.000 0.840 89 E CA 0.480 56.614 56.400 -0.443 0.000 1.051 89 E CB 0.456 30.046 29.700 -0.184 0.000 1.051 89 E HN 0.890 nan 8.360 nan 0.000 0.509 90 G N 0.940 109.119 108.800 -1.034 0.000 2.211 90 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.201 90 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.201 90 G C 0.018 174.857 174.900 -0.102 0.000 0.997 90 G CA 0.035 44.765 45.100 -0.617 0.000 0.652 90 G HN 0.181 nan 8.290 nan 0.000 0.500 91 V N 1.854 121.716 119.914 -0.087 0.000 2.487 91 V HA 0.599 4.717 4.120 -0.003 0.000 0.298 91 V C 0.513 176.638 176.094 0.052 0.000 1.028 91 V CA -0.637 61.669 62.300 0.010 0.000 0.860 91 V CB 1.760 33.580 31.823 -0.005 0.000 0.991 91 V HN 0.534 nan 8.190 nan 0.000 0.427 92 Q N 4.639 124.493 119.800 0.090 0.000 2.364 92 Q HA 0.493 4.831 4.340 -0.003 0.000 0.267 92 Q C -0.386 175.668 176.000 0.090 0.000 0.999 92 Q CA 0.312 56.178 55.803 0.106 0.000 0.886 92 Q CB 0.890 29.706 28.738 0.129 0.000 1.243 92 Q HN 0.754 nan 8.270 nan 0.000 0.415 93 R N 1.574 122.133 120.500 0.098 0.000 3.174 93 R HA 0.209 4.547 4.340 -0.003 0.000 0.261 93 R C -1.473 174.910 176.300 0.138 0.000 1.071 93 R CA -0.792 55.377 56.100 0.115 0.000 0.936 93 R CB 0.713 31.082 30.300 0.115 0.000 1.436 93 R HN 0.702 nan 8.270 nan 0.000 0.424 94 Y N 1.118 121.449 120.300 0.051 0.000 2.511 94 Y HA 0.089 4.640 4.550 0.000 0.000 0.332 94 Y C 0.211 176.158 175.900 0.079 0.000 1.177 94 Y CA -0.423 57.704 58.100 0.045 0.000 1.422 94 Y CB 0.648 39.121 38.460 0.021 0.000 1.271 94 Y HN 0.521 nan 8.280 nan 0.000 0.550 95 c N 8.406 126.650 118.600 -0.593 0.000 2.634 95 c HA 0.135 4.703 4.570 -0.003 0.000 0.418 95 c C 1.251 174.683 174.090 -1.097 0.000 1.373 95 c CA -0.194 55.804 56.329 -0.552 0.000 1.756 95 c CB -0.675 41.670 42.510 -0.276 0.000 2.589 95 c HN 1.097 nan 8.230 nan 0.000 0.602 96 R N 3.278 123.549 120.500 -0.382 0.000 2.373 96 R HA 0.049 4.387 4.340 -0.003 0.000 0.221 96 R C 2.170 178.396 176.300 -0.123 0.000 0.893 96 R CA 0.230 56.114 56.100 -0.360 0.000 1.049 96 R CB -0.186 29.789 30.300 -0.543 0.000 1.119 96 R HN 0.750 nan 8.270 nan 0.000 0.535 97 S N 2.318 118.095 115.700 0.128 0.000 2.452 97 S HA -0.295 4.173 4.470 -0.003 0.000 0.253 97 S C 1.978 176.593 174.600 0.024 0.000 1.061 97 S CA 2.263 60.614 58.200 0.253 0.000 1.273 97 S CB -0.354 63.022 63.200 0.293 0.000 1.191 97 S HN 0.413 nan 8.310 nan 0.000 0.430 98 R N 2.092 122.569 120.500 -0.039 0.000 2.112 98 R HA -0.179 4.159 4.340 -0.003 0.000 0.242 98 R C 2.043 178.301 176.300 -0.070 0.000 1.137 98 R CA 2.256 58.310 56.100 -0.076 0.000 0.944 98 R CB -1.404 28.887 30.300 -0.014 0.000 0.857 98 R HN 0.751 nan 8.270 nan 0.000 0.435 99 E N 0.789 120.960 120.200 -0.049 0.000 2.153 99 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 99 E C 1.565 178.101 176.600 -0.107 0.000 0.988 99 E CA 0.931 57.307 56.400 -0.040 0.000 0.811 99 E CB 0.119 29.829 29.700 0.016 0.000 0.746 99 E HN 0.144 nan 8.360 nan 0.000 0.466 100 K N 0.274 120.560 120.400 -0.191 0.000 2.147 100 K HA 0.011 4.329 4.320 -0.003 0.000 0.205 100 K C 1.155 177.666 176.600 -0.148 0.000 1.049 100 K CA 1.056 57.168 56.287 -0.291 0.000 0.936 100 K CB -0.232 31.883 32.500 -0.643 0.000 0.722 100 K HN 0.377 nan 8.250 nan 0.000 0.446 101 G N 0.711 109.462 108.800 -0.081 0.000 2.428 101 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.202 101 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.202 101 G C -2.702 172.180 174.900 -0.031 0.000 1.247 101 G CA -0.624 44.456 45.100 -0.033 0.000 1.020 101 G HN -0.009 nan 8.290 nan 0.000 0.529 102 P HA 0.152 nan 4.420 nan 0.000 0.264 102 P C -0.317 176.917 177.300 -0.110 0.000 1.179 102 P CA 0.476 63.525 63.100 -0.085 0.000 0.763 102 P CB 0.086 31.782 31.700 -0.006 0.000 0.806 103 Y N 0.595 120.800 120.300 -0.159 0.000 2.281 103 Y HA 0.274 4.822 4.550 -0.004 0.000 0.337 103 Y C 1.784 177.482 175.900 -0.337 0.000 1.304 103 Y CA -0.452 57.360 58.100 -0.479 0.000 1.465 103 Y CB 0.634 38.902 38.460 -0.319 0.000 1.350 103 Y HN 0.438 nan 8.280 nan 0.000 0.575 104 A N 0.614 123.281 122.820 -0.255 0.000 2.074 104 A HA 0.622 4.940 4.320 -0.003 0.000 0.200 104 A C 0.259 177.710 177.584 -0.221 0.000 1.335 104 A CA 0.644 52.515 52.037 -0.276 0.000 0.922 104 A CB 0.079 18.647 19.000 -0.719 0.000 0.972 104 A HN 0.595 nan 8.150 nan 0.000 0.475 105 A N -0.019 122.607 122.820 -0.323 0.000 2.393 105 A HA 0.716 5.034 4.320 -0.003 0.000 0.306 105 A C -0.622 176.727 177.584 -0.393 0.000 1.050 105 A CA -0.495 51.316 52.037 -0.378 0.000 0.724 105 A CB 1.095 19.568 19.000 -0.879 0.000 1.248 105 A HN 0.263 nan 8.150 nan 0.000 0.424 106 K N 1.763 121.993 120.400 -0.284 0.000 2.616 106 K HA 0.429 4.747 4.320 -0.003 0.000 0.255 106 K C -0.169 176.327 176.600 -0.175 0.000 0.995 106 K CA -0.105 56.031 56.287 -0.252 0.000 0.860 106 K CB 1.293 33.673 32.500 -0.200 0.000 1.264 106 K HN 0.937 nan 8.250 nan 0.000 0.451 107 T N -0.292 114.159 114.554 -0.172 0.000 2.729 107 T HA 0.243 4.591 4.350 -0.003 0.000 0.298 107 T C 0.265 174.913 174.700 -0.087 0.000 1.013 107 T CA -0.187 61.846 62.100 -0.111 0.000 0.957 107 T CB 0.488 69.297 68.868 -0.100 0.000 1.130 107 T HN 0.515 nan 8.240 nan 0.000 0.526 108 D N -0.067 120.299 120.400 -0.056 0.000 2.720 108 D HA 0.426 5.064 4.640 -0.003 0.000 0.285 108 D C 0.499 176.779 176.300 -0.034 0.000 1.359 108 D CA 0.151 54.124 54.000 -0.045 0.000 0.818 108 D CB 0.300 41.084 40.800 -0.028 0.000 1.108 108 D HN 1.046 nan 8.370 nan 0.000 0.474 109 G N -0.035 108.741 108.800 -0.040 0.000 2.340 109 G HA2 0.192 4.150 3.960 -0.003 0.000 0.527 109 G HA3 0.192 4.150 3.960 -0.003 0.000 0.527 109 G C -1.637 173.250 174.900 -0.022 0.000 1.381 109 G CA -0.375 44.705 45.100 -0.034 0.000 1.001 109 G HN 0.287 nan 8.290 nan 0.000 0.626 110 V N -0.730 119.158 119.914 -0.043 0.000 2.760 110 V HA 0.994 5.112 4.120 -0.003 0.000 0.309 110 V C -0.407 175.623 176.094 -0.108 0.000 1.077 110 V CA -0.869 61.394 62.300 -0.062 0.000 0.910 110 V CB 1.899 33.674 31.823 -0.081 0.000 1.008 110 V HN 1.168 nan 8.190 nan 0.000 0.424 111 R N 3.383 123.750 120.500 -0.222 0.000 2.771 111 R HA 0.586 4.924 4.340 -0.003 0.000 0.274 111 R C -1.271 174.805 176.300 -0.373 0.000 0.987 111 R CA -0.636 55.285 56.100 -0.299 0.000 0.908 111 R CB 2.444 32.547 30.300 -0.327 0.000 1.213 111 R HN 0.910 nan 8.270 nan 0.000 0.468 112 Q N 1.683 121.408 119.800 -0.125 0.000 2.306 112 Q HA 0.470 4.808 4.340 -0.003 0.000 0.265 112 Q C -1.192 174.584 176.000 -0.373 0.000 1.022 112 Q CA -0.803 54.801 55.803 -0.332 0.000 0.853 112 Q CB 2.028 30.722 28.738 -0.073 0.000 1.327 112 Q HN 0.377 nan 8.270 nan 0.000 0.449 113 V N 3.316 122.988 119.914 -0.404 0.000 2.509 113 V HA 0.114 4.232 4.120 -0.003 0.000 0.284 113 V C 0.175 176.125 176.094 -0.241 0.000 1.047 113 V CA -0.511 61.684 62.300 -0.175 0.000 0.952 113 V CB 1.293 33.085 31.823 -0.051 0.000 0.988 113 V HN 0.849 nan 8.190 nan 0.000 0.469 114 Q N 6.365 126.074 119.800 -0.151 0.000 2.292 114 Q HA 0.044 4.382 4.340 -0.003 0.000 0.290 114 Q C -1.956 173.959 176.000 -0.141 0.000 1.161 114 Q CA -1.140 54.589 55.803 -0.124 0.000 0.974 114 Q CB 0.533 29.227 28.738 -0.074 0.000 1.136 114 Q HN 0.528 nan 8.270 nan 0.000 0.398 115 P HA -0.203 nan 4.420 nan 0.000 0.270 115 P C -0.911 176.304 177.300 -0.141 0.000 1.216 115 P CA 0.363 63.264 63.100 -0.331 0.000 0.788 115 P CB 0.183 31.617 31.700 -0.444 0.000 0.883 116 Y N -2.154 118.208 120.300 0.103 0.000 2.981 116 Y HA -0.206 4.342 4.550 -0.003 0.000 0.204 116 Y C 0.590 176.549 175.900 0.098 0.000 1.265 116 Y CA 0.924 59.124 58.100 0.166 0.000 0.941 116 Y CB -2.596 35.948 38.460 0.140 0.000 1.254 116 Y HN 0.438 nan 8.280 nan 0.000 0.469 117 N N 0.312 119.091 118.700 0.132 0.000 2.812 117 N HA 0.101 4.839 4.740 -0.003 0.000 0.262 117 N C 0.510 175.949 175.510 -0.119 0.000 1.241 117 N CA -0.040 53.033 53.050 0.039 0.000 0.854 117 N CB 0.894 39.381 38.487 0.000 0.000 1.506 117 N HN 0.504 nan 8.380 nan 0.000 0.576 118 Q N 2.640 122.386 119.800 -0.089 0.000 2.020 118 Q HA -0.059 4.279 4.340 -0.003 0.000 0.202 118 Q C 1.433 177.309 176.000 -0.207 0.000 0.982 118 Q CA 2.326 57.972 55.803 -0.261 0.000 0.838 118 Q CB -0.456 28.300 28.738 0.031 0.000 0.899 118 Q HN 0.710 nan 8.270 nan 0.000 0.423 119 G N 0.562 109.297 108.800 -0.109 0.000 2.547 119 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.221 119 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.221 119 G C 1.474 176.336 174.900 -0.063 0.000 1.140 119 G CA 1.309 46.358 45.100 -0.084 0.000 0.760 119 G HN 0.565 nan 8.290 nan 0.000 0.583 120 A N -0.033 122.737 122.820 -0.082 0.000 1.897 120 A HA 0.211 4.529 4.320 -0.003 0.000 0.215 120 A C 2.331 179.880 177.584 -0.060 0.000 1.181 120 A CA 1.557 53.551 52.037 -0.071 0.000 0.620 120 A CB -0.382 18.565 19.000 -0.090 0.000 0.821 120 A HN 0.411 nan 8.150 nan 0.000 0.443 121 L N 0.415 121.547 121.223 -0.151 0.000 1.970 121 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 121 L C 2.377 179.195 176.870 -0.087 0.000 1.071 121 L CA 1.873 56.613 54.840 -0.167 0.000 0.751 121 L CB -0.743 41.098 42.059 -0.363 0.000 0.889 121 L HN 0.447 nan 8.230 nan 0.000 0.432 122 L N -1.834 119.286 121.223 -0.171 0.000 1.978 122 L HA -0.342 3.996 4.340 -0.003 0.000 0.218 122 L C 2.534 179.432 176.870 0.047 0.000 1.075 122 L CA 2.248 56.965 54.840 -0.205 0.000 0.767 122 L CB -1.413 40.305 42.059 -0.568 0.000 0.890 122 L HN 0.322 nan 8.230 nan 0.000 0.434 123 Y N 1.648 121.907 120.300 -0.068 0.000 2.030 123 Y HA -0.424 4.124 4.550 -0.003 0.000 0.272 123 Y C 3.098 179.003 175.900 0.009 0.000 1.185 123 Y CA 2.576 60.670 58.100 -0.009 0.000 1.120 123 Y CB -0.216 38.226 38.460 -0.030 0.000 0.955 123 Y HN 0.332 nan 8.280 nan 0.000 0.495 124 S N 0.012 115.877 115.700 0.275 0.000 2.382 124 S HA -0.232 4.236 4.470 -0.003 0.000 0.228 124 S C 1.862 176.481 174.600 0.032 0.000 1.027 124 S CA 1.707 59.945 58.200 0.065 0.000 0.991 124 S CB -0.973 62.205 63.200 -0.038 0.000 0.823 124 S HN 0.564 nan 8.310 nan 0.000 0.469 125 I N 1.764 122.407 120.570 0.122 0.000 2.830 125 I HA -0.041 4.128 4.170 -0.003 0.000 0.263 125 I C 2.657 179.011 176.117 0.396 0.000 1.230 125 I CA 0.848 62.291 61.300 0.237 0.000 1.480 125 I CB -0.450 37.695 38.000 0.242 0.000 1.095 125 I HN 0.402 nan 8.210 nan 0.000 0.455 126 A N 1.027 124.004 122.820 0.262 0.000 1.984 126 A HA -0.062 4.256 4.320 -0.003 0.000 0.214 126 A C 1.855 179.610 177.584 0.284 0.000 1.173 126 A CA 0.972 53.116 52.037 0.179 0.000 0.673 126 A CB -0.533 18.477 19.000 0.016 0.000 0.830 126 A HN 0.456 nan 8.150 nan 0.000 0.453 127 N N -0.439 118.378 118.700 0.194 0.000 2.424 127 N HA 0.137 4.875 4.740 -0.003 0.000 0.178 127 N C -0.621 174.944 175.510 0.092 0.000 1.060 127 N CA 0.598 53.734 53.050 0.142 0.000 0.901 127 N CB 0.145 38.661 38.487 0.050 0.000 0.979 127 N HN 0.726 nan 8.380 nan 0.000 0.451 128 Q N -1.683 118.161 119.800 0.074 0.000 2.898 128 Q HA 0.176 4.514 4.340 -0.003 0.000 0.228 128 Q C -3.257 172.654 176.000 -0.148 0.000 1.012 128 Q CA -1.431 54.218 55.803 -0.257 0.000 0.972 128 Q CB 0.422 28.988 28.738 -0.287 0.000 2.038 128 Q HN -0.203 nan 8.270 nan 0.000 0.497 129 P HA 0.046 nan 4.420 nan 0.000 0.271 129 P C -0.585 176.720 177.300 0.008 0.000 1.228 129 P CA -0.053 63.026 63.100 -0.035 0.000 0.797 129 P CB 0.510 32.152 31.700 -0.097 0.000 0.914 130 V N -1.527 118.441 119.914 0.091 0.000 3.147 130 V HA 0.390 4.508 4.120 -0.003 0.000 0.306 130 V C -0.093 176.089 176.094 0.146 0.000 1.209 130 V CA -0.876 61.514 62.300 0.149 0.000 1.023 130 V CB 1.790 33.710 31.823 0.162 0.000 1.059 130 V HN 0.665 nan 8.190 nan 0.000 0.435 131 S N 1.268 117.080 115.700 0.187 0.000 2.475 131 S HA 0.746 5.215 4.470 -0.003 0.000 0.281 131 S C -0.840 173.850 174.600 0.150 0.000 1.198 131 S CA -0.279 58.020 58.200 0.166 0.000 1.063 131 S CB 0.994 64.322 63.200 0.213 0.000 0.972 131 S HN 0.689 nan 8.310 nan 0.000 0.486 132 V N 5.438 125.408 119.914 0.093 0.000 2.962 132 V HA 0.685 4.804 4.120 -0.003 0.000 0.313 132 V C -0.084 176.030 176.094 0.034 0.000 1.099 132 V CA -0.455 61.882 62.300 0.062 0.000 0.971 132 V CB 2.395 34.247 31.823 0.048 0.000 1.028 132 V HN 0.929 nan 8.190 nan 0.000 0.430 133 V N 3.276 123.215 119.914 0.041 0.000 3.267 133 V HA 0.989 5.108 4.120 -0.003 0.000 0.317 133 V C -0.636 175.454 176.094 -0.006 0.000 1.131 133 V CA -0.504 61.804 62.300 0.014 0.000 1.031 133 V CB 1.633 33.498 31.823 0.071 0.000 1.159 133 V HN 1.464 nan 8.190 nan 0.000 0.454 134 L N -2.846 118.357 121.223 -0.034 0.000 3.199 134 L HA 0.428 4.766 4.340 -0.003 0.000 0.300 134 L C -0.842 175.975 176.870 -0.090 0.000 0.915 134 L CA -0.666 54.139 54.840 -0.058 0.000 1.051 134 L CB 1.272 43.262 42.059 -0.115 0.000 1.631 134 L HN 0.927 nan 8.230 nan 0.000 0.369 135 Q N 0.375 120.108 119.800 -0.112 0.000 2.349 135 Q HA 0.727 5.065 4.340 -0.003 0.000 0.254 135 Q C 0.043 175.881 176.000 -0.270 0.000 0.980 135 Q CA 0.407 56.151 55.803 -0.099 0.000 0.924 135 Q CB 1.517 30.246 28.738 -0.015 0.000 1.209 135 Q HN 0.929 nan 8.270 nan 0.000 0.445 136 A N 3.509 126.200 122.820 -0.214 0.000 2.138 136 A HA 0.260 4.579 4.320 -0.003 0.000 0.203 136 A C 1.688 179.308 177.584 0.061 0.000 1.286 136 A CA 0.678 52.551 52.037 -0.273 0.000 0.929 136 A CB -0.063 18.788 19.000 -0.249 0.000 0.975 136 A HN 0.802 nan 8.150 nan 0.000 0.480 137 A N 0.588 123.439 122.820 0.050 0.000 2.298 137 A HA 0.226 4.544 4.320 -0.003 0.000 0.215 137 A C 1.498 179.163 177.584 0.135 0.000 1.193 137 A CA 0.993 53.082 52.037 0.086 0.000 0.697 137 A CB -1.479 17.555 19.000 0.057 0.000 0.774 137 A HN 0.935 nan 8.150 nan 0.000 0.492 138 G N -1.091 107.805 108.800 0.160 0.000 2.562 138 G HA2 0.183 4.141 3.960 -0.003 0.000 0.233 138 G HA3 0.183 4.141 3.960 -0.003 0.000 0.233 138 G C 0.612 175.689 174.900 0.295 0.000 1.266 138 G CA 0.206 45.453 45.100 0.244 0.000 0.852 138 G HN 0.442 nan 8.290 nan 0.000 0.581 139 K N -0.295 120.269 120.400 0.274 0.000 2.353 139 K HA 0.077 4.396 4.320 -0.003 0.000 0.195 139 K C 0.800 177.573 176.600 0.288 0.000 1.031 139 K CA 0.215 56.646 56.287 0.240 0.000 1.079 139 K CB 0.298 32.898 32.500 0.167 0.000 0.857 139 K HN 0.591 nan 8.250 nan 0.000 0.535 140 D N -0.277 120.362 120.400 0.399 0.000 2.490 140 D HA -0.069 4.569 4.640 -0.003 0.000 0.244 140 D C 1.369 178.019 176.300 0.585 0.000 0.979 140 D CA 0.409 54.711 54.000 0.502 0.000 0.924 140 D CB -0.062 41.088 40.800 0.583 0.000 1.075 140 D HN 0.115 nan 8.370 nan 0.000 0.488 141 F N 2.179 122.302 119.950 0.289 0.000 2.365 141 F HA -0.094 4.431 4.527 -0.003 0.000 0.300 141 F C 2.351 178.403 175.800 0.421 0.000 1.090 141 F CA 1.148 59.044 58.000 -0.174 0.000 1.408 141 F CB 0.179 38.936 39.000 -0.405 0.000 1.060 141 F HN -0.172 nan 8.300 nan 0.000 0.534 142 Q N -0.019 120.190 119.800 0.682 0.000 2.172 142 Q HA -0.070 4.269 4.340 -0.003 0.000 0.200 142 Q C 2.009 178.327 176.000 0.531 0.000 0.964 142 Q CA 1.097 57.369 55.803 0.782 0.000 0.855 142 Q CB 0.038 29.071 28.738 0.491 0.000 0.918 142 Q HN 0.490 nan 8.270 nan 0.000 0.444 143 L N -0.512 120.895 121.223 0.305 0.000 2.529 143 L HA 0.056 4.395 4.340 -0.003 0.000 0.223 143 L C 0.338 177.188 176.870 -0.032 0.000 1.113 143 L CA -0.398 54.524 54.840 0.137 0.000 0.861 143 L CB 0.131 42.270 42.059 0.132 0.000 1.012 143 L HN 0.240 nan 8.230 nan 0.000 0.461 144 Y N 3.117 123.265 120.300 -0.253 0.000 2.852 144 Y HA -0.176 4.372 4.550 -0.003 0.000 0.343 144 Y C 1.135 176.662 175.900 -0.623 0.000 1.280 144 Y CA 0.212 58.032 58.100 -0.465 0.000 1.604 144 Y CB 0.157 38.138 38.460 -0.798 0.000 1.216 144 Y HN 0.180 nan 8.280 nan 0.000 0.541 145 R N 4.673 124.638 120.500 -0.891 0.000 2.776 145 R HA 0.571 4.910 4.340 -0.003 0.000 0.391 145 R C -0.252 175.569 176.300 -0.798 0.000 1.116 145 R CA -0.117 55.567 56.100 -0.694 0.000 1.056 145 R CB 0.017 30.118 30.300 -0.332 0.000 1.369 145 R HN 0.980 nan 8.270 nan 0.000 0.590 146 G N -0.601 107.258 108.800 -1.568 0.000 3.069 146 G HA2 0.341 4.299 3.960 -0.003 0.000 0.686 146 G HA3 0.341 4.299 3.960 -0.003 0.000 0.686 146 G C -0.170 174.382 174.900 -0.579 0.000 1.161 146 G CA -0.497 44.023 45.100 -0.967 0.000 0.804 146 G HN 0.864 nan 8.290 nan 0.000 0.608 147 G N 0.083 108.875 108.800 -0.014 0.000 2.340 147 G HA2 0.484 4.442 3.960 -0.003 0.000 0.282 147 G HA3 0.484 4.442 3.960 -0.003 0.000 0.282 147 G C -1.279 173.853 174.900 0.388 0.000 1.312 147 G CA -0.260 44.965 45.100 0.208 0.000 0.942 147 G HN 1.414 nan 8.290 nan 0.000 0.495 148 I N 0.964 121.681 120.570 0.246 0.000 2.371 148 I HA 0.363 4.531 4.170 -0.003 0.000 0.282 148 I C -0.324 175.928 176.117 0.225 0.000 1.031 148 I CA -0.742 60.687 61.300 0.214 0.000 1.180 148 I CB 0.664 38.754 38.000 0.149 0.000 1.336 148 I HN 0.420 nan 8.210 nan 0.000 0.467 149 F N 6.255 126.260 119.950 0.092 0.000 2.504 149 F HA 0.129 4.654 4.527 -0.003 0.000 0.369 149 F C 0.958 176.818 175.800 0.100 0.000 1.082 149 F CA 0.656 58.712 58.000 0.093 0.000 1.216 149 F CB 0.990 40.023 39.000 0.055 0.000 1.108 149 F HN 0.236 nan 8.300 nan 0.000 0.554 150 V N 4.059 123.826 119.914 -0.246 0.000 3.473 150 V HA 0.487 4.605 4.120 -0.003 0.000 0.253 150 V C 0.771 176.721 176.094 -0.240 0.000 1.340 150 V CA 0.921 63.144 62.300 -0.128 0.000 1.103 150 V CB 0.282 32.056 31.823 -0.082 0.000 0.881 150 V HN 1.048 nan 8.190 nan 0.000 0.451 151 G N 0.708 109.119 108.800 -0.648 0.000 2.334 151 G HA2 0.146 4.104 3.960 -0.003 0.000 0.249 151 G HA3 0.146 4.104 3.960 -0.003 0.000 0.249 151 G C -2.979 171.627 174.900 -0.490 0.000 1.327 151 G CA -0.132 44.666 45.100 -0.504 0.000 0.979 151 G HN 0.042 nan 8.290 nan 0.000 0.471 152 P HA 0.557 nan 4.420 nan 0.000 0.272 152 P C 0.073 177.428 177.300 0.091 0.000 1.240 152 P CA 0.449 63.521 63.100 -0.047 0.000 0.791 152 P CB 1.097 32.799 31.700 0.003 0.000 0.978 153 c N -1.991 116.691 118.600 0.136 0.000 3.259 153 c HA 0.875 5.444 4.570 -0.003 0.000 0.344 153 c C 0.138 174.307 174.090 0.132 0.000 1.401 153 c CA -0.165 56.294 56.329 0.217 0.000 1.219 153 c CB 1.386 44.130 42.510 0.389 0.000 1.521 153 c HN 0.730 nan 8.230 nan 0.000 0.455 154 G N 0.076 108.944 108.800 0.114 0.000 2.938 154 G HA2 0.562 4.520 3.960 -0.003 0.000 0.258 154 G HA3 0.562 4.520 3.960 -0.003 0.000 0.258 154 G C -0.144 174.789 174.900 0.054 0.000 1.356 154 G CA -0.425 44.719 45.100 0.073 0.000 1.052 154 G HN 0.889 nan 8.290 nan 0.000 0.550 155 N N -0.355 118.358 118.700 0.021 0.000 2.238 155 N HA 0.081 4.819 4.740 -0.003 0.000 0.222 155 N C -0.304 175.185 175.510 -0.035 0.000 1.133 155 N CA 0.073 53.108 53.050 -0.024 0.000 0.854 155 N CB 1.126 39.545 38.487 -0.113 0.000 1.041 155 N HN 0.326 nan 8.380 nan 0.000 0.510 156 K N 1.300 121.698 120.400 -0.003 0.000 2.229 156 K HA 0.264 4.582 4.320 -0.003 0.000 0.247 156 K C -0.217 176.393 176.600 0.016 0.000 1.117 156 K CA -0.237 56.053 56.287 0.004 0.000 1.036 156 K CB 1.212 33.720 32.500 0.014 0.000 1.654 156 K HN -0.170 nan 8.250 nan 0.000 0.405 157 V N 3.447 123.373 119.914 0.019 0.000 2.673 157 V HA -0.068 4.050 4.120 -0.003 0.000 0.303 157 V C 0.618 176.741 176.094 0.048 0.000 1.046 157 V CA 1.132 63.451 62.300 0.032 0.000 1.126 157 V CB 0.667 32.518 31.823 0.046 0.000 0.934 157 V HN 0.905 nan 8.190 nan 0.000 0.487 158 D N 2.062 122.495 120.400 0.056 0.000 2.817 158 D HA 0.075 4.714 4.640 -0.003 0.000 0.316 158 D C -0.341 176.044 176.300 0.140 0.000 1.565 158 D CA -0.287 53.761 54.000 0.080 0.000 0.901 158 D CB -0.593 40.241 40.800 0.057 0.000 1.520 158 D HN 0.563 nan 8.370 nan 0.000 0.404 159 H N 0.678 119.736 119.070 -0.018 0.000 2.954 159 H HA 0.781 5.335 4.556 -0.003 0.000 0.361 159 H C -1.604 173.701 175.328 -0.039 0.000 1.122 159 H CA -0.155 55.872 56.048 -0.035 0.000 1.217 159 H CB 1.932 31.627 29.762 -0.111 0.000 1.776 159 H HN 0.203 nan 8.280 nan 0.000 0.533 160 A N 4.042 126.670 122.820 -0.321 0.000 2.317 160 A HA 0.763 5.081 4.320 -0.003 0.000 0.327 160 A C -0.419 176.884 177.584 -0.468 0.000 1.178 160 A CA 0.181 52.070 52.037 -0.247 0.000 0.817 160 A CB 0.439 19.444 19.000 0.007 0.000 1.189 160 A HN 0.881 nan 8.150 nan 0.000 0.489 161 V N -1.812 117.929 119.914 -0.288 0.000 3.247 161 V HA 1.026 5.144 4.120 -0.003 0.000 0.310 161 V C -0.165 175.889 176.094 -0.065 0.000 1.409 161 V CA -0.441 61.716 62.300 -0.239 0.000 1.013 161 V CB 0.990 32.647 31.823 -0.278 0.000 1.118 161 V HN 2.071 nan 8.190 nan 0.000 0.480 162 A N -0.346 122.464 122.820 -0.017 0.000 2.486 162 A HA 0.987 5.306 4.320 -0.003 0.000 0.300 162 A C -0.386 177.269 177.584 0.118 0.000 1.048 162 A CA -0.264 51.810 52.037 0.061 0.000 0.696 162 A CB 1.435 20.475 19.000 0.066 0.000 1.278 162 A HN 2.359 nan 8.150 nan 0.000 0.405 163 A N 1.074 123.979 122.820 0.142 0.000 2.274 163 A HA 0.593 4.911 4.320 -0.003 0.000 0.309 163 A C 0.297 178.025 177.584 0.240 0.000 1.226 163 A CA 0.151 52.301 52.037 0.189 0.000 0.853 163 A CB 0.280 19.379 19.000 0.165 0.000 1.146 163 A HN 2.025 nan 8.150 nan 0.000 0.518 164 V N 0.353 120.437 119.914 0.284 0.000 2.771 164 V HA 0.716 4.834 4.120 -0.003 0.000 0.355 164 V C 0.191 176.452 176.094 0.279 0.000 1.289 164 V CA 0.283 62.795 62.300 0.353 0.000 1.231 164 V CB -0.611 31.418 31.823 0.344 0.000 1.396 164 V HN 2.187 nan 8.190 nan 0.000 0.628 165 G N 0.549 109.482 108.800 0.222 0.000 2.326 165 G HA2 0.431 4.389 3.960 -0.003 0.000 0.413 165 G HA3 0.431 4.389 3.960 -0.003 0.000 0.413 165 G C -1.434 173.541 174.900 0.124 0.000 1.444 165 G CA -0.058 45.075 45.100 0.055 0.000 1.002 165 G HN 1.870 nan 8.290 nan 0.000 0.649 166 Y N -1.544 118.700 120.300 -0.095 0.000 2.656 166 Y HA 0.892 5.440 4.550 -0.003 0.000 0.334 166 Y C 0.169 175.758 175.900 -0.518 0.000 1.179 166 Y CA -0.791 57.152 58.100 -0.262 0.000 1.050 166 Y CB 1.051 39.408 38.460 -0.172 0.000 1.308 166 Y HN 1.631 nan 8.280 nan 0.000 0.456 167 G N 0.037 108.477 108.800 -0.600 0.000 2.730 167 G HA2 0.562 4.520 3.960 -0.003 0.000 0.289 167 G HA3 0.562 4.520 3.960 -0.003 0.000 0.289 167 G C -2.522 172.194 174.900 -0.308 0.000 1.341 167 G CA -2.077 42.585 45.100 -0.730 0.000 0.932 167 G HN 0.440 nan 8.290 nan 0.000 0.481 168 P HA -0.171 nan 4.420 nan 0.000 0.218 168 P C 0.713 177.973 177.300 -0.068 0.000 1.146 168 P CA 2.035 65.038 63.100 -0.162 0.000 0.820 168 P CB 0.193 31.804 31.700 -0.149 0.000 0.778 169 N N -2.581 116.094 118.700 -0.042 0.000 2.166 169 N HA 0.003 4.741 4.740 -0.003 0.000 0.222 169 N C 0.082 175.674 175.510 0.137 0.000 1.282 169 N CA -0.615 52.470 53.050 0.058 0.000 0.890 169 N CB -0.308 38.259 38.487 0.133 0.000 1.114 169 N HN 0.192 nan 8.380 nan 0.000 0.494 170 Y N -0.066 120.309 120.300 0.125 0.000 2.409 170 Y HA 0.713 5.261 4.550 -0.003 0.000 0.343 170 Y C -0.869 175.138 175.900 0.178 0.000 0.973 170 Y CA -1.590 56.596 58.100 0.143 0.000 1.064 170 Y CB 1.348 39.889 38.460 0.134 0.000 1.207 170 Y HN -0.189 nan 8.280 nan 0.000 0.452 171 I N 5.196 125.942 120.570 0.294 0.000 2.377 171 I HA 0.236 4.404 4.170 -0.003 0.000 0.293 171 I C -1.008 175.320 176.117 0.352 0.000 0.987 171 I CA -0.993 60.462 61.300 0.259 0.000 1.185 171 I CB 1.825 39.959 38.000 0.223 0.000 1.341 171 I HN 0.608 nan 8.210 nan 0.000 0.455 172 L N 8.242 129.667 121.223 0.337 0.000 2.276 172 L HA 0.495 4.833 4.340 -0.003 0.000 0.286 172 L C -0.653 176.388 176.870 0.286 0.000 1.061 172 L CA 0.022 55.058 54.840 0.326 0.000 0.807 172 L CB 0.644 42.883 42.059 0.300 0.000 1.177 172 L HN 0.295 nan 8.230 nan 0.000 0.429 173 I N 4.768 125.515 120.570 0.295 0.000 2.498 173 I HA 0.331 4.499 4.170 -0.003 0.000 0.290 173 I C -0.237 176.040 176.117 0.266 0.000 1.032 173 I CA -0.726 60.725 61.300 0.252 0.000 1.073 173 I CB 1.754 39.871 38.000 0.196 0.000 1.251 173 I HN 0.589 nan 8.210 nan 0.000 0.426 174 K N 4.509 125.014 120.400 0.176 0.000 2.262 174 K HA 0.261 4.579 4.320 -0.003 0.000 0.282 174 K C -0.330 176.203 176.600 -0.112 0.000 1.066 174 K CA -0.367 55.922 56.287 0.004 0.000 0.901 174 K CB 0.754 33.281 32.500 0.045 0.000 1.089 174 K HN 0.482 nan 8.250 nan 0.000 0.476 175 N N 1.145 119.713 118.700 -0.221 0.000 2.509 175 N HA 0.119 4.857 4.740 -0.003 0.000 0.287 175 N C -0.366 174.924 175.510 -0.366 0.000 1.121 175 N CA -0.221 52.573 53.050 -0.428 0.000 0.977 175 N CB 1.542 39.523 38.487 -0.843 0.000 1.167 175 N HN 0.383 nan 8.380 nan 0.000 0.476 176 S N 1.125 116.589 115.700 -0.394 0.000 2.743 176 S HA 0.147 4.615 4.470 -0.003 0.000 0.230 176 S C -0.419 174.109 174.600 -0.120 0.000 0.950 176 S CA -0.323 57.692 58.200 -0.309 0.000 0.976 176 S CB -0.339 62.671 63.200 -0.316 0.000 0.779 176 S HN 0.461 nan 8.310 nan 0.000 0.487 177 W N 1.246 122.341 121.300 -0.342 0.000 2.630 177 W HA 0.685 5.343 4.660 -0.003 0.000 0.365 177 W C 0.954 177.368 176.519 -0.175 0.000 1.270 177 W CA -1.873 55.298 57.345 -0.289 0.000 1.291 177 W CB -0.578 28.625 29.460 -0.428 0.000 1.440 177 W HN 0.084 nan 8.180 nan 0.000 0.652 178 G N -0.221 108.664 108.800 0.141 0.000 2.684 178 G HA2 0.284 4.242 3.960 -0.003 0.000 0.255 178 G HA3 0.284 4.242 3.960 -0.003 0.000 0.255 178 G C 0.648 175.643 174.900 0.158 0.000 1.219 178 G CA 0.110 45.274 45.100 0.106 0.000 0.901 178 G HN 0.467 nan 8.290 nan 0.000 0.548 179 T N -2.778 111.847 114.554 0.119 0.000 3.317 179 T HA 0.217 4.565 4.350 -0.003 0.000 0.250 179 T C 1.395 176.186 174.700 0.152 0.000 1.106 179 T CA 0.512 62.690 62.100 0.130 0.000 0.986 179 T CB 0.183 69.107 68.868 0.093 0.000 1.010 179 T HN 0.645 nan 8.240 nan 0.000 0.560 180 G N 0.388 109.296 108.800 0.180 0.000 3.707 180 G HA2 0.431 4.389 3.960 -0.003 0.000 0.286 180 G HA3 0.431 4.389 3.960 -0.003 0.000 0.286 180 G C -0.722 174.332 174.900 0.257 0.000 1.112 180 G CA -0.909 44.286 45.100 0.158 0.000 0.861 180 G HN 0.595 nan 8.290 nan 0.000 0.534 181 W N -0.295 121.062 121.300 0.094 0.000 3.127 181 W HA 0.495 5.154 4.660 -0.002 0.000 0.330 181 W C 0.874 177.471 176.519 0.130 0.000 1.187 181 W CA 0.380 57.812 57.345 0.144 0.000 1.198 181 W CB 1.312 30.952 29.460 0.299 0.000 1.408 181 W HN 0.636 nan 8.180 nan 0.000 0.529 182 G N 2.895 111.343 108.800 -0.588 0.000 2.611 182 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.301 182 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.301 182 G C -0.151 174.578 174.900 -0.285 0.000 1.233 182 G CA 0.779 45.560 45.100 -0.532 0.000 0.993 182 G HN 0.689 nan 8.290 nan 0.000 0.553 183 E N 1.797 122.061 120.200 0.107 0.000 2.490 183 E HA 0.456 4.804 4.350 -0.003 0.000 0.232 183 E C 0.064 176.802 176.600 0.229 0.000 1.091 183 E CA -0.014 56.442 56.400 0.094 0.000 1.050 183 E CB -0.120 29.659 29.700 0.131 0.000 1.342 183 E HN 0.511 nan 8.360 nan 0.000 0.454 184 N N 1.012 119.821 118.700 0.181 0.000 2.815 184 N HA -0.190 4.548 4.740 -0.003 0.000 0.248 184 N C 0.566 176.201 175.510 0.207 0.000 1.110 184 N CA 0.953 54.128 53.050 0.208 0.000 0.699 184 N CB -1.153 37.476 38.487 0.237 0.000 1.040 184 N HN 0.712 nan 8.380 nan 0.000 0.555 185 G N -2.934 106.003 108.800 0.228 0.000 2.175 185 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.244 185 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.244 185 G C -0.228 174.676 174.900 0.007 0.000 0.982 185 G CA 0.316 45.491 45.100 0.126 0.000 0.641 185 G HN 0.412 nan 8.290 nan 0.000 0.527 186 Y N -0.311 120.179 120.300 0.315 0.000 2.457 186 Y HA 0.806 5.355 4.550 -0.003 0.000 0.333 186 Y C 0.449 176.536 175.900 0.311 0.000 1.119 186 Y CA -1.000 57.262 58.100 0.270 0.000 1.143 186 Y CB 1.769 40.335 38.460 0.177 0.000 1.230 186 Y HN 0.267 nan 8.280 nan 0.000 0.469 187 I N 2.709 123.497 120.570 0.364 0.000 2.644 187 I HA 0.502 4.671 4.170 -0.003 0.000 0.291 187 I C -1.556 174.586 176.117 0.042 0.000 1.180 187 I CA -0.928 60.337 61.300 -0.058 0.000 1.040 187 I CB 1.492 39.170 38.000 -0.536 0.000 1.255 187 I HN 0.666 nan 8.210 nan 0.000 0.422 188 R N 7.722 128.240 120.500 0.030 0.000 2.295 188 R HA 0.661 4.999 4.340 -0.003 0.000 0.324 188 R C -0.929 175.468 176.300 0.161 0.000 0.968 188 R CA -0.479 55.718 56.100 0.163 0.000 0.837 188 R CB 1.494 31.871 30.300 0.129 0.000 1.133 188 R HN 0.498 nan 8.270 nan 0.000 0.450 189 I N 1.437 122.144 120.570 0.228 0.000 2.822 189 I HA 0.349 4.517 4.170 -0.003 0.000 0.312 189 I C 0.112 176.387 176.117 0.263 0.000 1.011 189 I CA -1.099 60.355 61.300 0.257 0.000 1.105 189 I CB 1.683 39.841 38.000 0.264 0.000 1.291 189 I HN 0.413 nan 8.210 nan 0.000 0.474 190 K N 4.106 124.640 120.400 0.224 0.000 2.156 190 K HA 0.472 4.790 4.320 -0.003 0.000 0.271 190 K C -0.578 176.115 176.600 0.154 0.000 0.995 190 K CA -0.611 55.787 56.287 0.185 0.000 0.890 190 K CB 1.238 33.821 32.500 0.139 0.000 1.073 190 K HN 0.672 nan 8.250 nan 0.000 0.454 191 R N 1.435 122.019 120.500 0.140 0.000 2.893 191 R HA 0.590 4.929 4.340 -0.003 0.000 0.245 191 R C -0.374 175.972 176.300 0.077 0.000 1.192 191 R CA -0.413 55.765 56.100 0.130 0.000 1.077 191 R CB 0.701 31.072 30.300 0.118 0.000 1.253 191 R HN 0.619 nan 8.270 nan 0.000 0.505 192 G N -0.081 108.760 108.800 0.069 0.000 2.402 192 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.241 192 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.241 192 G C 0.172 175.088 174.900 0.027 0.000 0.871 192 G CA 0.620 45.742 45.100 0.037 0.000 1.232 192 G HN 0.777 nan 8.290 nan 0.000 0.369 193 T N -0.214 114.349 114.554 0.015 0.000 3.123 193 T HA 0.483 4.831 4.350 -0.003 0.000 0.259 193 T C 1.971 176.663 174.700 -0.013 0.000 0.871 193 T CA 2.076 64.177 62.100 0.001 0.000 0.857 193 T CB -0.436 68.431 68.868 -0.001 0.000 1.267 193 T HN 2.421 nan 8.240 nan 0.000 0.556 194 G N 1.921 110.710 108.800 -0.019 0.000 2.391 194 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.204 194 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.204 194 G C 0.072 174.931 174.900 -0.067 0.000 1.012 194 G CA 0.050 45.129 45.100 -0.035 0.000 0.651 194 G HN 0.553 nan 8.290 nan 0.000 0.494 195 N N 1.965 120.618 118.700 -0.078 0.000 2.381 195 N HA 0.212 4.950 4.740 -0.003 0.000 0.288 195 N C 1.498 176.915 175.510 -0.155 0.000 1.346 195 N CA 1.050 54.030 53.050 -0.117 0.000 0.970 195 N CB 0.781 39.209 38.487 -0.097 0.000 1.351 195 N HN 0.316 nan 8.380 nan 0.000 0.488 196 S N 3.734 119.321 115.700 -0.187 0.000 2.353 196 S HA -0.176 4.292 4.470 -0.003 0.000 0.222 196 S C 1.250 175.895 174.600 0.074 0.000 1.035 196 S CA 1.075 59.211 58.200 -0.107 0.000 1.025 196 S CB -0.230 62.796 63.200 -0.289 0.000 0.902 196 S HN 0.642 nan 8.310 nan 0.000 0.440 197 Y N 1.214 121.569 120.300 0.093 0.000 2.151 197 Y HA 0.129 4.677 4.550 -0.003 0.000 0.284 197 Y C 1.735 177.598 175.900 -0.061 0.000 1.166 197 Y CA 0.513 58.752 58.100 0.232 0.000 1.163 197 Y CB -1.153 37.370 38.460 0.104 0.000 0.974 197 Y HN 0.497 nan 8.280 nan 0.000 0.511 198 G N -0.720 107.931 108.800 -0.248 0.000 2.907 198 G HA2 -0.034 3.925 3.960 -0.003 0.000 0.686 198 G HA3 -0.034 3.925 3.960 -0.003 0.000 0.686 198 G C -0.593 174.140 174.900 -0.278 0.000 1.115 198 G CA -0.689 43.894 45.100 -0.861 0.000 0.760 198 G HN 0.712 nan 8.290 nan 0.000 0.620 199 V N 2.866 122.670 119.914 -0.183 0.000 2.625 199 V HA 0.312 4.431 4.120 -0.003 0.000 0.305 199 V C 1.808 177.941 176.094 0.064 0.000 1.055 199 V CA 1.491 63.796 62.300 0.008 0.000 1.209 199 V CB -0.373 31.492 31.823 0.070 0.000 0.877 199 V HN 2.561 nan 8.190 nan 0.000 0.489 200 c N 2.946 121.606 118.600 0.099 0.000 4.593 200 c HA -0.131 4.437 4.570 -0.003 0.000 0.263 200 c C 1.681 175.795 174.090 0.041 0.000 1.378 200 c CA 0.612 56.989 56.329 0.080 0.000 1.666 200 c CB -2.487 40.068 42.510 0.074 0.000 1.603 200 c HN 2.883 nan 8.230 nan 0.000 0.704 201 G N -0.161 108.674 108.800 0.059 0.000 2.272 201 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.280 201 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.280 201 G C 0.244 175.212 174.900 0.113 0.000 1.067 201 G CA 0.522 45.677 45.100 0.091 0.000 0.902 201 G HN 1.491 nan 8.290 nan 0.000 0.500 202 L N -1.302 120.011 121.223 0.149 0.000 2.610 202 L HA 0.341 4.679 4.340 -0.003 0.000 0.232 202 L C 1.661 178.864 176.870 0.554 0.000 1.149 202 L CA 1.160 56.174 54.840 0.289 0.000 0.872 202 L CB -0.202 42.060 42.059 0.338 0.000 0.992 202 L HN 0.515 nan 8.230 nan 0.000 0.447 203 Y N -2.208 118.099 120.300 0.012 0.000 2.531 203 Y HA 0.117 4.665 4.550 -0.003 0.000 0.249 203 Y C 1.919 177.623 175.900 -0.327 0.000 1.168 203 Y CA -0.228 57.831 58.100 -0.069 0.000 1.226 203 Y CB -0.015 38.475 38.460 0.050 0.000 1.177 203 Y HN 0.090 nan 8.280 nan 0.000 0.527 204 T N 0.034 114.515 114.554 -0.122 0.000 2.588 204 T HA -0.106 4.243 4.350 -0.003 0.000 0.261 204 T C 0.579 175.051 174.700 -0.379 0.000 1.069 204 T CA 1.304 63.187 62.100 -0.363 0.000 1.172 204 T CB -0.223 68.608 68.868 -0.062 0.000 0.863 204 T HN 0.033 nan 8.240 nan 0.000 0.408 205 S N 0.947 116.538 115.700 -0.182 0.000 2.737 205 S HA 0.555 5.023 4.470 -0.003 0.000 0.269 205 S C -0.891 173.599 174.600 -0.183 0.000 1.150 205 S CA -0.842 57.239 58.200 -0.198 0.000 1.077 205 S CB 2.029 65.218 63.200 -0.017 0.000 1.075 205 S HN 0.264 nan 8.310 nan 0.000 0.476 206 S N 2.211 117.657 115.700 -0.423 0.000 2.607 206 S HA 0.926 5.394 4.470 -0.003 0.000 0.303 206 S C -0.948 173.189 174.600 -0.772 0.000 1.086 206 S CA -0.627 57.373 58.200 -0.333 0.000 0.995 206 S CB 0.878 63.977 63.200 -0.169 0.000 1.084 206 S HN 0.583 nan 8.310 nan 0.000 0.507 207 F N -0.078 119.934 119.950 0.103 0.000 2.745 207 F HA 0.658 5.184 4.527 -0.003 0.000 0.316 207 F C -1.498 174.430 175.800 0.214 0.000 1.155 207 F CA -0.937 57.101 58.000 0.064 0.000 0.937 207 F CB 1.694 40.717 39.000 0.039 0.000 1.361 207 F HN 0.729 nan 8.300 nan 0.000 0.472 208 Y N -1.057 119.451 120.300 0.347 0.000 2.452 208 Y HA 0.462 5.011 4.550 -0.003 0.000 0.323 208 Y C -3.233 172.728 175.900 0.101 0.000 1.244 208 Y CA -2.451 55.749 58.100 0.167 0.000 1.158 208 Y CB 0.036 38.555 38.460 0.099 0.000 1.332 208 Y HN 0.246 nan 8.280 nan 0.000 0.456 209 P HA 0.075 nan 4.420 nan 0.000 0.288 209 P C -0.506 176.900 177.300 0.176 0.000 1.320 209 P CA 0.151 63.314 63.100 0.105 0.000 0.862 209 P CB 0.890 32.618 31.700 0.047 0.000 1.369 210 V N -2.579 117.390 119.914 0.092 0.000 3.178 210 V HA 0.593 4.712 4.120 -0.003 0.000 0.302 210 V C -0.577 175.538 176.094 0.035 0.000 1.262 210 V CA -0.542 61.812 62.300 0.091 0.000 1.030 210 V CB 2.195 34.059 31.823 0.070 0.000 1.074 210 V HN 0.535 nan 8.190 nan 0.000 0.438 211 K N 2.009 122.426 120.400 0.029 0.000 2.543 211 K HA 0.591 4.909 4.320 -0.003 0.000 0.255 211 K C -1.115 175.492 176.600 0.010 0.000 0.934 211 K CA -0.396 55.895 56.287 0.007 0.000 0.810 211 K CB 1.699 34.198 32.500 -0.002 0.000 1.315 211 K HN 0.701 nan 8.250 nan 0.000 0.433 212 N N 0.000 118.703 118.700 0.004 0.000 1.763 212 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 212 N CA 0.000 53.054 53.050 0.007 0.000 0.885 212 N CB 0.000 38.489 38.487 0.003 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667