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 1l6w_1_H DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTSDV VAVKALSRIF PLAGVTTNPS IIAAGKKPLD VVLPQLHEAM DATA SEQUENCE GGQGRLFAQV MATTAEGMVN DALKLRSIIA DIVVKVPVTA EGLAAIKMLK DATA SEQUENCE AEGIPTLGTA VYGAAQGLLS ALAGAEYVAP YVNRIDAQGG SGIQTVTDLH DATA SEQUENCE QLLKMHAPQA KVLAASFKTP RQALDCLLAG CESITLPLDV AQQMISYPAV DATA SEQUENCE DAAVAKFEQD WQGAFGRTSI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 E N 3.326 123.555 120.200 0.047 0.000 2.109 2 E HA 0.493 4.843 4.350 0.000 0.000 0.278 2 E C -0.906 175.567 176.600 -0.213 0.000 0.954 2 E CA -0.716 55.636 56.400 -0.078 0.000 0.779 2 E CB 2.036 31.801 29.700 0.109 0.000 1.093 2 E HN 0.413 nan 8.360 nan 0.000 0.401 3 L N 4.844 125.871 121.223 -0.326 0.000 2.265 3 L HA 0.362 4.702 4.340 0.000 0.000 0.289 3 L C -1.657 174.957 176.870 -0.427 0.000 1.033 3 L CA -0.227 54.462 54.840 -0.252 0.000 0.814 3 L CB -0.025 41.964 42.059 -0.116 0.000 1.203 3 L HN 0.408 nan 8.230 nan 0.000 0.423 4 Y N 4.293 124.563 120.300 -0.050 0.000 2.587 4 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 4 Y C -0.407 175.428 175.900 -0.108 0.000 1.065 4 Y CA -0.909 57.153 58.100 -0.063 0.000 1.126 4 Y CB 1.705 40.105 38.460 -0.099 0.000 1.279 4 Y HN 0.357 nan 8.280 nan 0.000 0.489 5 L N 1.546 122.819 121.223 0.083 0.000 2.317 5 L HA 0.353 4.694 4.340 0.000 0.000 0.281 5 L C -0.967 175.908 176.870 0.009 0.000 1.024 5 L CA -0.721 54.106 54.840 -0.021 0.000 0.810 5 L CB 1.420 43.445 42.059 -0.056 0.000 1.240 5 L HN 0.590 nan 8.230 nan 0.000 0.427 6 D N 1.867 122.255 120.400 -0.020 0.000 2.485 6 D HA 0.385 5.025 4.640 0.000 0.000 0.221 6 D C -0.494 175.787 176.300 -0.032 0.000 1.112 6 D CA 0.342 54.321 54.000 -0.035 0.000 0.911 6 D CB 0.734 41.509 40.800 -0.040 0.000 1.019 6 D HN 0.507 nan 8.370 nan 0.000 0.516 7 T N -0.109 114.433 114.554 -0.019 0.000 2.733 7 T HA 0.369 4.719 4.350 0.000 0.000 0.312 7 T C -0.294 174.406 174.700 -0.000 0.000 1.590 7 T CA -0.316 61.776 62.100 -0.014 0.000 1.005 7 T CB 0.660 69.520 68.868 -0.013 0.000 1.528 7 T HN 0.020 nan 8.240 nan 0.000 0.496 8 S N 0.527 116.227 115.700 0.000 0.000 2.819 8 S HA 0.276 4.746 4.470 0.000 0.000 0.249 8 S C -0.217 174.389 174.600 0.010 0.000 1.030 8 S CA -0.323 57.882 58.200 0.008 0.000 1.052 8 S CB 0.239 63.441 63.200 0.004 0.000 1.017 8 S HN 0.641 nan 8.310 nan 0.000 0.576 9 D N 2.429 122.834 120.400 0.008 0.000 2.435 9 D HA 0.237 4.877 4.640 0.000 0.000 0.230 9 D C 1.371 177.681 176.300 0.016 0.000 1.215 9 D CA -0.061 53.944 54.000 0.009 0.000 0.947 9 D CB 0.952 41.755 40.800 0.004 0.000 1.048 9 D HN 0.054 nan 8.370 nan 0.000 0.512 10 V N 3.686 123.611 119.914 0.019 0.000 2.282 10 V HA -0.277 3.844 4.120 0.000 0.000 0.249 10 V C 2.561 178.669 176.094 0.023 0.000 1.057 10 V CA 1.276 63.591 62.300 0.024 0.000 1.032 10 V CB -0.420 31.418 31.823 0.023 0.000 0.645 10 V HN 0.453 nan 8.190 nan 0.000 0.447 11 V N 0.264 120.189 119.914 0.019 0.000 2.332 11 V HA -0.278 3.843 4.120 0.000 0.000 0.248 11 V C 2.705 178.812 176.094 0.023 0.000 1.055 11 V CA 2.105 64.416 62.300 0.019 0.000 1.038 11 V CB -1.196 30.636 31.823 0.015 0.000 0.651 11 V HN 0.575 nan 8.190 nan 0.000 0.450 12 A N -0.348 122.485 122.820 0.021 0.000 1.902 12 A HA -0.147 4.173 4.320 0.000 0.000 0.217 12 A C 2.396 180.000 177.584 0.034 0.000 1.181 12 A CA 1.973 54.026 52.037 0.026 0.000 0.623 12 A CB -0.655 18.355 19.000 0.016 0.000 0.818 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 V N 0.365 120.297 119.914 0.030 0.000 2.343 13 V HA -0.256 3.864 4.120 0.000 0.000 0.247 13 V C 2.602 178.725 176.094 0.048 0.000 1.051 13 V CA 2.472 64.795 62.300 0.038 0.000 1.036 13 V CB -0.621 31.227 31.823 0.041 0.000 0.654 13 V HN 0.639 nan 8.190 nan 0.000 0.451 14 K N 1.200 121.624 120.400 0.040 0.000 2.032 14 K HA -0.121 4.199 4.320 0.000 0.000 0.209 14 K C 2.046 178.671 176.600 0.042 0.000 1.048 14 K CA 1.983 58.292 56.287 0.036 0.000 0.927 14 K CB -0.829 31.687 32.500 0.026 0.000 0.712 14 K HN 0.378 nan 8.250 nan 0.000 0.441 15 A N 0.518 123.364 122.820 0.043 0.000 1.873 15 A HA -0.054 4.266 4.320 0.000 0.000 0.215 15 A C 2.234 179.863 177.584 0.075 0.000 1.186 15 A CA 1.605 53.671 52.037 0.047 0.000 0.616 15 A CB -0.656 18.369 19.000 0.042 0.000 0.823 15 A HN 0.320 nan 8.150 nan 0.000 0.442 16 L N 0.693 121.981 121.223 0.108 0.000 2.291 16 L HA -0.104 4.236 4.340 0.000 0.000 0.214 16 L C 2.767 179.770 176.870 0.220 0.000 1.120 16 L CA 1.147 56.112 54.840 0.209 0.000 0.799 16 L CB -0.423 41.764 42.059 0.213 0.000 0.925 16 L HN 0.594 nan 8.230 nan 0.000 0.446 17 S N 0.097 115.873 115.700 0.127 0.000 2.442 17 S HA -0.235 4.235 4.470 0.000 0.000 0.236 17 S C 2.041 176.690 174.600 0.083 0.000 1.007 17 S CA 0.912 59.175 58.200 0.105 0.000 0.965 17 S CB -0.372 62.868 63.200 0.068 0.000 0.773 17 S HN 0.484 nan 8.310 nan 0.000 0.504 18 R N 0.601 121.139 120.500 0.064 0.000 2.200 18 R HA 0.241 4.581 4.340 0.000 0.000 0.208 18 R C 1.832 178.133 176.300 0.002 0.000 1.033 18 R CA 0.887 57.004 56.100 0.027 0.000 1.000 18 R CB -0.158 30.151 30.300 0.015 0.000 0.906 18 R HN 0.517 nan 8.270 nan 0.000 0.462 19 I N -0.368 120.206 120.570 0.007 0.000 2.499 19 I HA 0.068 4.238 4.170 0.000 0.000 0.243 19 I C 0.194 176.194 176.117 -0.194 0.000 1.085 19 I CA 0.099 61.320 61.300 -0.131 0.000 1.422 19 I CB 0.009 37.878 38.000 -0.219 0.000 1.165 19 I HN -0.092 nan 8.210 nan 0.000 0.440 20 F N 2.443 122.386 119.950 -0.012 0.000 2.371 20 F HA 0.275 4.802 4.527 0.000 0.000 0.329 20 F C -1.877 173.909 175.800 -0.024 0.000 1.107 20 F CA -2.373 55.616 58.000 -0.018 0.000 1.137 20 F CB -0.148 38.839 39.000 -0.021 0.000 1.214 20 F HN -0.106 nan 8.300 nan 0.000 0.536 21 P HA 0.209 nan 4.420 nan 0.000 0.232 21 P C -0.882 176.444 177.300 0.043 0.000 1.814 21 P CA 0.131 63.272 63.100 0.069 0.000 1.085 21 P CB 0.025 31.748 31.700 0.038 0.000 1.901 22 L N 1.796 123.044 121.223 0.041 0.000 2.397 22 L HA 0.355 4.695 4.340 0.000 0.000 0.271 22 L C 1.646 178.462 176.870 -0.089 0.000 1.148 22 L CA -0.448 54.371 54.840 -0.035 0.000 0.825 22 L CB 0.841 42.905 42.059 0.008 0.000 1.117 22 L HN 0.182 nan 8.230 nan 0.000 0.456 23 A N 2.055 124.716 122.820 -0.264 0.000 2.169 23 A HA 0.568 4.888 4.320 0.000 0.000 0.210 23 A C 0.856 178.397 177.584 -0.071 0.000 1.168 23 A CA 0.718 52.587 52.037 -0.279 0.000 0.813 23 A CB 0.114 18.747 19.000 -0.611 0.000 0.861 23 A HN 0.947 nan 8.150 nan 0.000 0.481 24 G N -2.202 106.607 108.800 0.015 0.000 2.368 24 G HA2 0.395 4.355 3.960 0.000 0.000 0.269 24 G HA3 0.395 4.355 3.960 0.000 0.000 0.269 24 G C -1.660 173.505 174.900 0.442 0.000 1.291 24 G CA 0.078 45.388 45.100 0.350 0.000 0.903 24 G HN 0.627 nan 8.290 nan 0.000 0.483 25 V N 0.690 120.847 119.914 0.406 0.000 2.841 25 V HA 0.783 4.903 4.120 0.000 0.000 0.310 25 V C 0.216 176.413 176.094 0.172 0.000 1.090 25 V CA 0.029 62.473 62.300 0.240 0.000 0.930 25 V CB 1.864 33.770 31.823 0.137 0.000 1.014 25 V HN 1.474 nan 8.190 nan 0.000 0.425 26 T N 0.033 114.600 114.554 0.022 0.000 2.918 26 T HA 0.884 5.234 4.350 0.000 0.000 0.286 26 T C -0.265 174.416 174.700 -0.031 0.000 1.026 26 T CA -0.406 61.643 62.100 -0.085 0.000 1.031 26 T CB 1.934 70.577 68.868 -0.376 0.000 1.046 26 T HN 0.974 nan 8.240 nan 0.000 0.479 27 T N -0.482 114.066 114.554 -0.009 0.000 2.864 27 T HA 0.776 5.126 4.350 0.000 0.000 0.299 27 T C -1.135 173.558 174.700 -0.012 0.000 1.166 27 T CA -0.988 61.107 62.100 -0.009 0.000 1.007 27 T CB 1.746 70.621 68.868 0.012 0.000 1.219 27 T HN 1.044 nan 8.240 nan 0.000 0.506 28 N N -0.794 117.896 118.700 -0.016 0.000 2.732 28 N HA 0.568 5.308 4.740 0.000 0.000 0.259 28 N C -2.733 172.776 175.510 -0.002 0.000 1.402 28 N CA -2.012 51.035 53.050 -0.004 0.000 0.829 28 N CB 0.831 39.305 38.487 -0.022 0.000 1.495 28 N HN 0.252 nan 8.380 nan 0.000 0.511 29 P HA -0.152 nan 4.420 nan 0.000 0.216 29 P C 0.775 178.075 177.300 -0.001 0.000 1.154 29 P CA 1.787 64.893 63.100 0.009 0.000 0.865 29 P CB 0.149 31.860 31.700 0.019 0.000 0.789 30 S N -1.123 114.571 115.700 -0.010 0.000 2.371 30 S HA -0.065 4.405 4.470 0.000 0.000 0.224 30 S C 1.890 176.476 174.600 -0.023 0.000 1.029 30 S CA 0.913 59.102 58.200 -0.018 0.000 0.978 30 S CB -0.954 62.228 63.200 -0.031 0.000 0.833 30 S HN 0.117 nan 8.310 nan 0.000 0.466 31 I N 1.420 121.972 120.570 -0.030 0.000 2.286 31 I HA -0.156 4.014 4.170 0.000 0.000 0.248 31 I C 1.903 178.011 176.117 -0.014 0.000 1.115 31 I CA 0.846 62.129 61.300 -0.027 0.000 1.392 31 I CB -0.312 37.667 38.000 -0.035 0.000 1.065 31 I HN 0.258 nan 8.210 nan 0.000 0.418 32 I N 1.074 121.639 120.570 -0.008 0.000 2.202 32 I HA -0.238 3.933 4.170 0.000 0.000 0.242 32 I C 2.908 179.023 176.117 -0.002 0.000 1.091 32 I CA 1.651 62.950 61.300 -0.002 0.000 1.368 32 I CB -1.557 36.444 38.000 0.002 0.000 1.058 32 I HN 0.160 nan 8.210 nan 0.000 0.410 33 A N 1.082 123.901 122.820 -0.003 0.000 1.883 33 A HA -0.194 4.127 4.320 0.000 0.000 0.217 33 A C 2.581 180.163 177.584 -0.004 0.000 1.186 33 A CA 2.318 54.354 52.037 -0.003 0.000 0.624 33 A CB -0.908 18.090 19.000 -0.003 0.000 0.822 33 A HN 0.429 nan 8.150 nan 0.000 0.444 34 A N -0.668 122.148 122.820 -0.008 0.000 1.940 34 A HA 0.064 4.385 4.320 0.000 0.000 0.219 34 A C 2.350 179.931 177.584 -0.005 0.000 1.176 34 A CA 1.986 54.018 52.037 -0.008 0.000 0.631 34 A CB -1.307 17.685 19.000 -0.013 0.000 0.814 34 A HN 0.836 nan 8.150 nan 0.000 0.446 35 G N -1.826 106.971 108.800 -0.003 0.000 2.534 35 G HA2 0.047 4.007 3.960 0.000 0.000 0.217 35 G HA3 0.047 4.007 3.960 0.000 0.000 0.217 35 G C 0.973 175.874 174.900 0.001 0.000 1.128 35 G CA 0.995 46.095 45.100 -0.000 0.000 0.784 35 G HN 0.590 nan 8.290 nan 0.000 0.542 36 K N -1.663 118.738 120.400 0.001 0.000 3.571 36 K HA -0.198 4.122 4.320 0.000 0.000 0.275 36 K C 0.396 176.998 176.600 0.003 0.000 1.034 36 K CA 1.557 57.846 56.287 0.002 0.000 1.116 36 K CB -0.903 31.597 32.500 0.002 0.000 1.386 36 K HN 0.387 nan 8.250 nan 0.000 0.466 37 K N 2.411 122.814 120.400 0.005 0.000 2.249 37 K HA 0.202 4.522 4.320 0.000 0.000 0.280 37 K C -2.253 174.351 176.600 0.006 0.000 1.033 37 K CA -1.603 54.687 56.287 0.006 0.000 0.946 37 K CB 0.621 33.126 32.500 0.008 0.000 1.005 37 K HN -0.007 nan 8.250 nan 0.000 0.469 38 P HA 0.003 nan 4.420 nan 0.000 0.272 38 P C 0.632 177.936 177.300 0.007 0.000 1.240 38 P CA -0.203 62.901 63.100 0.006 0.000 0.791 38 P CB 0.720 32.424 31.700 0.005 0.000 0.978 39 L N 0.821 122.048 121.223 0.006 0.000 2.013 39 L HA -0.237 4.104 4.340 0.000 0.000 0.212 39 L C 2.064 178.938 176.870 0.007 0.000 1.073 39 L CA 2.307 57.151 54.840 0.006 0.000 0.753 39 L CB -1.085 40.976 42.059 0.003 0.000 0.890 39 L HN 0.464 nan 8.230 nan 0.000 0.432 40 D N -0.940 119.464 120.400 0.007 0.000 2.350 40 D HA -0.111 4.529 4.640 0.000 0.000 0.216 40 D C 1.714 178.022 176.300 0.013 0.000 0.968 40 D CA 0.788 54.793 54.000 0.008 0.000 0.894 40 D CB -0.244 40.560 40.800 0.007 0.000 0.909 40 D HN 0.215 nan 8.370 nan 0.000 0.520 41 V N 0.292 120.214 119.914 0.013 0.000 2.599 41 V HA -0.094 4.026 4.120 0.000 0.000 0.237 41 V C 2.718 178.824 176.094 0.020 0.000 1.081 41 V CA 0.951 63.261 62.300 0.016 0.000 1.107 41 V CB 0.122 31.952 31.823 0.012 0.000 0.808 41 V HN 0.250 nan 8.190 nan 0.000 0.486 42 V N -0.918 119.007 119.914 0.019 0.000 2.358 42 V HA -0.191 3.930 4.120 0.000 0.000 0.246 42 V C 2.272 178.385 176.094 0.031 0.000 1.047 42 V CA 1.756 64.070 62.300 0.023 0.000 1.035 42 V CB -1.038 30.796 31.823 0.018 0.000 0.658 42 V HN 0.426 nan 8.190 nan 0.000 0.452 43 L N 0.108 121.347 121.223 0.026 0.000 2.012 43 L HA -0.084 4.256 4.340 0.000 0.000 0.210 43 L C 0.390 177.294 176.870 0.056 0.000 1.073 43 L CA 2.127 56.984 54.840 0.028 0.000 0.748 43 L CB -1.921 40.141 42.059 0.004 0.000 0.891 43 L HN 0.361 nan 8.230 nan 0.000 0.431 44 P HA -0.153 nan 4.420 nan 0.000 0.217 44 P C 1.473 178.829 177.300 0.094 0.000 1.151 44 P CA 1.156 64.312 63.100 0.094 0.000 0.828 44 P CB 0.033 31.771 31.700 0.063 0.000 0.788 45 Q N -0.839 118.998 119.800 0.062 0.000 2.119 45 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 45 Q C 2.123 178.160 176.000 0.062 0.000 0.972 45 Q CA 1.072 56.904 55.803 0.049 0.000 0.847 45 Q CB -0.625 28.134 28.738 0.034 0.000 0.903 45 Q HN 0.300 nan 8.270 nan 0.000 0.433 46 L N -0.431 120.838 121.223 0.076 0.000 2.056 46 L HA -0.194 4.146 4.340 0.000 0.000 0.207 46 L C 2.518 179.471 176.870 0.138 0.000 1.078 46 L CA 1.247 56.139 54.840 0.088 0.000 0.749 46 L CB -0.592 41.514 42.059 0.077 0.000 0.901 46 L HN 0.395 nan 8.230 nan 0.000 0.433 47 H N -0.047 119.039 119.070 0.026 0.000 2.352 47 H HA -0.244 4.312 4.556 0.000 0.000 0.299 47 H C 2.280 177.623 175.328 0.024 0.000 1.097 47 H CA 1.795 57.858 56.048 0.025 0.000 1.311 47 H CB 0.375 30.146 29.762 0.016 0.000 1.377 47 H HN 0.379 nan 8.280 nan 0.000 0.504 48 E N 0.226 120.443 120.200 0.029 0.000 2.072 48 E HA -0.124 4.226 4.350 0.000 0.000 0.191 48 E C 2.287 178.879 176.600 -0.013 0.000 0.985 48 E CA 0.732 57.103 56.400 -0.049 0.000 0.801 48 E CB -0.108 29.580 29.700 -0.019 0.000 0.750 48 E HN 0.532 nan 8.360 nan 0.000 0.452 49 A N 0.757 123.592 122.820 0.026 0.000 2.070 49 A HA -0.106 4.214 4.320 0.000 0.000 0.220 49 A C 1.922 179.528 177.584 0.036 0.000 1.159 49 A CA 0.983 53.038 52.037 0.030 0.000 0.656 49 A CB -0.200 18.825 19.000 0.041 0.000 0.800 49 A HN 0.285 nan 8.150 nan 0.000 0.453 50 M N -0.967 118.663 119.600 0.049 0.000 2.505 50 M HA 0.150 4.630 4.480 0.000 0.000 0.230 50 M C 1.313 177.627 176.300 0.023 0.000 1.153 50 M CA 0.728 56.065 55.300 0.061 0.000 0.997 50 M CB -0.774 31.898 32.600 0.121 0.000 1.606 50 M HN 0.695 nan 8.290 nan 0.000 0.481 51 G N 0.616 109.406 108.800 -0.016 0.000 2.160 51 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 51 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 51 G C 0.936 175.778 174.900 -0.096 0.000 1.008 51 G CA 0.395 45.471 45.100 -0.040 0.000 0.724 51 G HN 0.818 nan 8.290 nan 0.000 0.514 52 G N -1.962 106.713 108.800 -0.209 0.000 2.162 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 52 G C 0.326 175.091 174.900 -0.225 0.000 0.976 52 G CA 1.608 46.434 45.100 -0.456 0.000 0.655 52 G HN 1.140 nan 8.290 nan 0.000 0.533 53 Q N -1.205 118.593 119.800 -0.003 0.000 2.962 53 Q HA 0.654 4.994 4.340 0.000 0.000 0.282 53 Q C 0.672 176.782 176.000 0.184 0.000 1.058 53 Q CA -0.441 55.431 55.803 0.116 0.000 0.854 53 Q CB 1.799 30.573 28.738 0.061 0.000 1.441 53 Q HN 1.599 nan 8.270 nan 0.000 0.497 54 G N 0.799 109.685 108.800 0.143 0.000 2.796 54 G HA2 -0.238 3.723 3.960 0.000 0.000 0.571 54 G HA3 -0.238 3.723 3.960 0.000 0.000 0.571 54 G C -1.126 173.864 174.900 0.149 0.000 1.370 54 G CA -0.165 45.024 45.100 0.148 0.000 0.856 54 G HN 0.598 nan 8.290 nan 0.000 0.538 55 R N -0.900 119.720 120.500 0.200 0.000 2.637 55 R HA 0.798 5.138 4.340 0.000 0.000 0.291 55 R C -0.478 175.877 176.300 0.092 0.000 0.963 55 R CA -0.961 55.201 56.100 0.102 0.000 0.901 55 R CB 1.008 31.399 30.300 0.152 0.000 1.160 55 R HN 0.597 nan 8.270 nan 0.000 0.457 56 L N 3.691 124.825 121.223 -0.149 0.000 2.354 56 L HA 0.605 4.945 4.340 0.000 0.000 0.269 56 L C -1.223 175.461 176.870 -0.310 0.000 1.005 56 L CA -0.899 53.891 54.840 -0.083 0.000 0.819 56 L CB 1.766 43.769 42.059 -0.093 0.000 1.311 56 L HN 0.582 nan 8.230 nan 0.000 0.423 57 F N 1.141 120.996 119.950 -0.158 0.000 2.540 57 F HA 0.772 5.299 4.527 0.000 0.000 0.317 57 F C 0.102 175.837 175.800 -0.109 0.000 1.104 57 F CA -0.605 57.293 58.000 -0.171 0.000 0.913 57 F CB 2.115 40.955 39.000 -0.267 0.000 1.170 57 F HN 0.388 nan 8.300 nan 0.000 0.450 58 A N 2.657 125.520 122.820 0.072 0.000 2.515 58 A HA 0.709 5.030 4.320 0.000 0.000 0.298 58 A C -1.435 176.173 177.584 0.040 0.000 1.059 58 A CA -0.748 51.312 52.037 0.039 0.000 0.698 58 A CB 1.945 20.949 19.000 0.006 0.000 1.289 58 A HN 0.721 nan 8.150 nan 0.000 0.404 59 Q N 0.811 120.633 119.800 0.035 0.000 2.245 59 Q HA 0.582 4.923 4.340 0.000 0.000 0.256 59 Q C -0.094 175.921 176.000 0.025 0.000 0.942 59 Q CA -0.765 55.060 55.803 0.037 0.000 0.896 59 Q CB 1.596 30.360 28.738 0.044 0.000 1.272 59 Q HN 1.017 nan 8.270 nan 0.000 0.442 60 V N 1.619 121.547 119.914 0.024 0.000 3.051 60 V HA 0.168 4.288 4.120 0.000 0.000 0.306 60 V C 0.405 176.510 176.094 0.019 0.000 1.083 60 V CA -0.333 61.977 62.300 0.017 0.000 1.104 60 V CB 0.949 32.781 31.823 0.015 0.000 1.027 60 V HN 0.963 nan 8.190 nan 0.000 0.483 61 M N 1.275 120.884 119.600 0.014 0.000 2.393 61 M HA 0.425 4.905 4.480 0.000 0.000 0.270 61 M C 1.037 177.344 176.300 0.010 0.000 1.127 61 M CA 0.372 55.680 55.300 0.013 0.000 1.104 61 M CB -0.299 32.307 32.600 0.011 0.000 1.523 61 M HN 0.937 nan 8.290 nan 0.000 0.546 62 A N 0.678 123.502 122.820 0.008 0.000 2.492 62 A HA 0.261 4.581 4.320 0.000 0.000 0.236 62 A C 1.179 178.766 177.584 0.006 0.000 1.078 62 A CA 0.604 52.644 52.037 0.006 0.000 0.773 62 A CB 0.064 19.066 19.000 0.004 0.000 1.023 62 A HN 0.397 nan 8.150 nan 0.000 0.504 63 T N 0.191 114.747 114.554 0.003 0.000 3.014 63 T HA 0.136 4.486 4.350 0.000 0.000 0.250 63 T C 0.840 175.541 174.700 0.000 0.000 1.060 63 T CA 1.055 63.156 62.100 0.002 0.000 1.040 63 T CB -0.224 68.644 68.868 -0.000 0.000 0.971 63 T HN 1.006 nan 8.240 nan 0.000 0.497 64 T N -0.873 113.682 114.554 0.000 0.000 2.925 64 T HA 0.766 5.116 4.350 0.000 0.000 0.285 64 T C 1.597 176.298 174.700 0.001 0.000 1.021 64 T CA -0.285 61.815 62.100 -0.000 0.000 1.042 64 T CB 1.786 70.653 68.868 -0.001 0.000 1.037 64 T HN -0.059 nan 8.240 nan 0.000 0.481 65 A N 0.774 123.594 122.820 0.000 0.000 1.883 65 A HA -0.118 4.202 4.320 0.000 0.000 0.217 65 A C 2.221 179.806 177.584 0.001 0.000 1.186 65 A CA 2.036 54.074 52.037 0.001 0.000 0.624 65 A CB -1.155 17.846 19.000 0.000 0.000 0.822 65 A HN 1.043 nan 8.150 nan 0.000 0.444 66 E N -0.662 119.539 120.200 0.000 0.000 2.077 66 E HA -0.138 4.212 4.350 0.000 0.000 0.193 66 E C 2.077 178.678 176.600 0.001 0.000 0.989 66 E CA 1.126 57.526 56.400 0.000 0.000 0.800 66 E CB -0.441 29.259 29.700 -0.000 0.000 0.746 66 E HN 0.520 nan 8.360 nan 0.000 0.452 67 G N 0.717 109.517 108.800 0.001 0.000 2.422 67 G HA2 -0.245 3.716 3.960 0.000 0.000 0.218 67 G HA3 -0.245 3.716 3.960 0.000 0.000 0.218 67 G C 1.559 176.461 174.900 0.002 0.000 1.146 67 G CA 0.844 45.944 45.100 0.001 0.000 0.769 67 G HN 0.196 nan 8.290 nan 0.000 0.547 68 M N 0.066 119.668 119.600 0.003 0.000 2.175 68 M HA -0.035 4.446 4.480 0.000 0.000 0.264 68 M C 2.640 178.942 176.300 0.004 0.000 1.063 68 M CA 0.798 56.102 55.300 0.005 0.000 1.119 68 M CB -0.246 32.358 32.600 0.007 0.000 1.377 68 M HN 0.097 nan 8.290 nan 0.000 0.415 69 V N 0.951 120.867 119.914 0.003 0.000 2.343 69 V HA -0.253 3.867 4.120 0.000 0.000 0.247 69 V C 2.006 178.100 176.094 0.000 0.000 1.051 69 V CA 1.641 63.942 62.300 0.002 0.000 1.036 69 V CB -0.853 30.971 31.823 0.001 0.000 0.654 69 V HN 0.479 nan 8.190 nan 0.000 0.451 70 N N 0.268 118.968 118.700 0.000 0.000 2.166 70 N HA -0.153 4.587 4.740 0.000 0.000 0.186 70 N C 1.545 177.054 175.510 -0.001 0.000 1.019 70 N CA 1.541 54.590 53.050 -0.001 0.000 0.856 70 N CB -0.393 38.094 38.487 -0.000 0.000 0.993 70 N HN 0.461 nan 8.380 nan 0.000 0.426 71 D N 0.902 121.302 120.400 0.000 0.000 2.117 71 D HA -0.037 4.603 4.640 0.000 0.000 0.197 71 D C 1.855 178.153 176.300 -0.002 0.000 0.987 71 D CA 1.038 55.039 54.000 0.001 0.000 0.829 71 D CB -0.302 40.500 40.800 0.004 0.000 0.961 71 D HN 0.216 nan 8.370 nan 0.000 0.460 72 A N 0.569 123.388 122.820 -0.002 0.000 1.908 72 A HA -0.145 4.175 4.320 0.000 0.000 0.218 72 A C 2.357 179.934 177.584 -0.011 0.000 1.181 72 A CA 1.015 53.048 52.037 -0.006 0.000 0.627 72 A CB -0.815 18.183 19.000 -0.003 0.000 0.818 72 A HN 0.231 nan 8.150 nan 0.000 0.445 73 L N -0.803 120.415 121.223 -0.008 0.000 2.046 73 L HA -0.224 4.116 4.340 0.000 0.000 0.208 73 L C 2.588 179.452 176.870 -0.010 0.000 1.077 73 L CA 1.817 56.651 54.840 -0.009 0.000 0.747 73 L CB -0.498 41.558 42.059 -0.006 0.000 0.896 73 L HN 0.383 nan 8.230 nan 0.000 0.432 74 K N 0.172 120.567 120.400 -0.008 0.000 2.057 74 K HA -0.133 4.187 4.320 0.000 0.000 0.207 74 K C 2.117 178.710 176.600 -0.011 0.000 1.049 74 K CA 1.110 57.392 56.287 -0.007 0.000 0.931 74 K CB -0.215 32.282 32.500 -0.004 0.000 0.714 74 K HN 0.226 nan 8.250 nan 0.000 0.440 75 L N 0.798 122.012 121.223 -0.014 0.000 2.046 75 L HA -0.166 4.174 4.340 0.000 0.000 0.208 75 L C 2.478 179.328 176.870 -0.033 0.000 1.077 75 L CA 1.050 55.876 54.840 -0.022 0.000 0.747 75 L CB -0.358 41.687 42.059 -0.024 0.000 0.896 75 L HN 0.133 nan 8.230 nan 0.000 0.432 76 R N 0.033 120.513 120.500 -0.032 0.000 2.152 76 R HA -0.096 4.245 4.340 0.000 0.000 0.232 76 R C 2.460 178.743 176.300 -0.030 0.000 1.117 76 R CA 1.498 57.575 56.100 -0.038 0.000 0.981 76 R CB -0.724 29.557 30.300 -0.032 0.000 0.870 76 R HN 0.518 nan 8.270 nan 0.000 0.451 77 S N -0.055 115.633 115.700 -0.020 0.000 2.461 77 S HA 0.022 4.492 4.470 0.000 0.000 0.228 77 S C 2.005 176.598 174.600 -0.012 0.000 1.005 77 S CA 0.426 58.618 58.200 -0.013 0.000 0.942 77 S CB -0.177 63.018 63.200 -0.008 0.000 0.776 77 S HN 0.203 nan 8.310 nan 0.000 0.514 78 I N 0.607 121.167 120.570 -0.017 0.000 2.429 78 I HA 0.198 4.368 4.170 0.000 0.000 0.247 78 I C 0.117 176.220 176.117 -0.023 0.000 1.099 78 I CA 0.607 61.899 61.300 -0.013 0.000 1.422 78 I CB 0.136 38.128 38.000 -0.013 0.000 1.112 78 I HN 0.260 nan 8.210 nan 0.000 0.430 79 I N 1.293 121.833 120.570 -0.051 0.000 2.448 79 I HA 0.249 4.419 4.170 0.000 0.000 0.281 79 I C 1.105 177.167 176.117 -0.092 0.000 1.027 79 I CA -0.388 60.854 61.300 -0.096 0.000 1.111 79 I CB 1.026 38.932 38.000 -0.156 0.000 1.236 79 I HN 0.003 nan 8.210 nan 0.000 0.452 80 A N 5.390 128.169 122.820 -0.067 0.000 1.927 80 A HA -0.205 4.115 4.320 0.000 0.000 0.220 80 A C 1.277 178.821 177.584 -0.066 0.000 1.185 80 A CA 2.324 54.331 52.037 -0.050 0.000 0.639 80 A CB -0.384 18.602 19.000 -0.024 0.000 0.820 80 A HN 0.774 nan 8.150 nan 0.000 0.451 81 D N -1.504 118.837 120.400 -0.097 0.000 2.463 81 D HA 0.218 4.859 4.640 0.000 0.000 0.224 81 D C 0.310 176.516 176.300 -0.157 0.000 1.174 81 D CA -0.507 53.432 54.000 -0.102 0.000 0.829 81 D CB -0.739 40.014 40.800 -0.078 0.000 0.993 81 D HN 0.481 nan 8.370 nan 0.000 0.497 82 I N 0.673 121.139 120.570 -0.173 0.000 2.754 82 I HA 0.028 4.198 4.170 0.000 0.000 0.285 82 I C -0.373 175.596 176.117 -0.248 0.000 1.166 82 I CA -0.341 60.822 61.300 -0.228 0.000 1.417 82 I CB 1.027 38.925 38.000 -0.170 0.000 1.382 82 I HN -0.238 nan 8.210 nan 0.000 0.588 83 V N 7.778 127.439 119.914 -0.420 0.000 2.407 83 V HA 0.192 4.312 4.120 0.000 0.000 0.278 83 V C -0.065 175.919 176.094 -0.182 0.000 1.037 83 V CA -0.613 61.461 62.300 -0.377 0.000 0.900 83 V CB 1.337 32.678 31.823 -0.803 0.000 0.983 83 V HN 0.425 nan 8.190 nan 0.000 0.459 84 V N 6.098 125.978 119.914 -0.058 0.000 2.432 84 V HA 0.262 4.382 4.120 0.000 0.000 0.271 84 V C 0.376 176.504 176.094 0.057 0.000 1.046 84 V CA -0.751 61.549 62.300 0.000 0.000 0.945 84 V CB 0.824 32.645 31.823 -0.002 0.000 0.992 84 V HN 0.804 nan 8.190 nan 0.000 0.471 85 K N 4.060 124.505 120.400 0.075 0.000 2.258 85 K HA 0.597 4.917 4.320 0.000 0.000 0.284 85 K C -0.928 175.706 176.600 0.056 0.000 1.051 85 K CA -0.398 55.940 56.287 0.086 0.000 0.923 85 K CB 1.553 34.105 32.500 0.087 0.000 1.046 85 K HN 0.453 nan 8.250 nan 0.000 0.474 86 V N 5.306 125.250 119.914 0.049 0.000 2.483 86 V HA 0.260 4.380 4.120 0.000 0.000 0.297 86 V C -2.175 173.932 176.094 0.022 0.000 1.027 86 V CA -2.275 60.045 62.300 0.033 0.000 0.855 86 V CB 1.565 33.404 31.823 0.028 0.000 0.995 86 V HN 0.740 nan 8.190 nan 0.000 0.424 87 P HA 0.056 nan 4.420 nan 0.000 0.267 87 P C -0.168 177.128 177.300 -0.007 0.000 1.205 87 P CA 0.162 63.263 63.100 0.002 0.000 0.765 87 P CB 1.041 32.749 31.700 0.014 0.000 0.828 88 V N 4.504 124.404 119.914 -0.023 0.000 2.229 88 V HA 0.090 4.211 4.120 0.000 0.000 0.245 88 V C 1.284 177.368 176.094 -0.017 0.000 1.243 88 V CA 0.431 62.721 62.300 -0.017 0.000 1.176 88 V CB -1.209 30.601 31.823 -0.022 0.000 1.323 88 V HN 0.733 nan 8.190 nan 0.000 0.499 89 T N 0.514 115.060 114.554 -0.013 0.000 2.841 89 T HA 0.733 5.084 4.350 0.000 0.000 0.276 89 T C 1.331 176.024 174.700 -0.012 0.000 1.003 89 T CA -0.032 62.059 62.100 -0.015 0.000 0.995 89 T CB 1.974 70.834 68.868 -0.015 0.000 1.260 89 T HN 0.289 nan 8.240 nan 0.000 0.581 90 A N 0.475 123.287 122.820 -0.013 0.000 1.865 90 A HA -0.085 4.235 4.320 0.000 0.000 0.217 90 A C 2.216 179.796 177.584 -0.007 0.000 1.191 90 A CA 1.477 53.508 52.037 -0.010 0.000 0.623 90 A CB -1.048 17.945 19.000 -0.011 0.000 0.826 90 A HN 0.846 nan 8.150 nan 0.000 0.444 91 E N -0.465 119.731 120.200 -0.006 0.000 2.150 91 E HA -0.105 4.245 4.350 0.000 0.000 0.193 91 E C 2.156 178.755 176.600 -0.001 0.000 0.985 91 E CA 1.034 57.432 56.400 -0.004 0.000 0.814 91 E CB -0.741 28.957 29.700 -0.003 0.000 0.752 91 E HN 0.592 nan 8.360 nan 0.000 0.466 92 G N 1.094 109.893 108.800 -0.001 0.000 2.418 92 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 92 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 92 G C 1.569 176.471 174.900 0.003 0.000 1.158 92 G CA 0.342 45.443 45.100 0.002 0.000 0.771 92 G HN 0.162 nan 8.290 nan 0.000 0.545 93 L N 1.360 122.583 121.223 0.000 0.000 2.046 93 L HA 0.080 4.420 4.340 0.000 0.000 0.208 93 L C 3.228 180.099 176.870 0.001 0.000 1.077 93 L CA 1.701 56.541 54.840 0.001 0.000 0.747 93 L CB -0.983 41.074 42.059 -0.003 0.000 0.896 93 L HN 0.290 nan 8.230 nan 0.000 0.432 94 A N -1.038 121.781 122.820 -0.000 0.000 1.902 94 A HA -0.131 4.189 4.320 0.000 0.000 0.217 94 A C 2.457 180.042 177.584 0.002 0.000 1.181 94 A CA 1.762 53.799 52.037 -0.000 0.000 0.623 94 A CB -0.876 18.123 19.000 -0.002 0.000 0.818 94 A HN 0.426 nan 8.150 nan 0.000 0.443 95 A N -0.096 122.726 122.820 0.003 0.000 1.902 95 A HA -0.061 4.259 4.320 0.000 0.000 0.217 95 A C 2.107 179.696 177.584 0.008 0.000 1.181 95 A CA 1.455 53.495 52.037 0.005 0.000 0.623 95 A CB -0.593 18.411 19.000 0.007 0.000 0.818 95 A HN 0.494 nan 8.150 nan 0.000 0.443 96 I N -0.327 120.249 120.570 0.010 0.000 2.226 96 I HA -0.288 3.883 4.170 0.000 0.000 0.245 96 I C 2.419 178.543 176.117 0.011 0.000 1.100 96 I CA 1.505 62.814 61.300 0.014 0.000 1.374 96 I CB -0.247 37.763 38.000 0.017 0.000 1.057 96 I HN 0.306 nan 8.210 nan 0.000 0.413 97 K N 0.342 120.746 120.400 0.007 0.000 2.057 97 K HA -0.136 4.184 4.320 0.000 0.000 0.206 97 K C 2.142 178.745 176.600 0.004 0.000 1.050 97 K CA 1.402 57.692 56.287 0.004 0.000 0.935 97 K CB -0.193 32.308 32.500 0.002 0.000 0.715 97 K HN 0.317 nan 8.250 nan 0.000 0.439 98 M N 0.798 120.400 119.600 0.003 0.000 2.117 98 M HA -0.144 4.336 4.480 0.000 0.000 0.262 98 M C 2.156 178.458 176.300 0.003 0.000 1.065 98 M CA 1.492 56.794 55.300 0.003 0.000 1.114 98 M CB -0.293 32.308 32.600 0.002 0.000 1.361 98 M HN 0.076 nan 8.290 nan 0.000 0.408 99 L N -0.171 121.055 121.223 0.005 0.000 2.141 99 L HA -0.192 4.148 4.340 0.000 0.000 0.209 99 L C 2.550 179.423 176.870 0.006 0.000 1.094 99 L CA 1.063 55.906 54.840 0.006 0.000 0.763 99 L CB -0.634 41.431 42.059 0.009 0.000 0.908 99 L HN 0.324 nan 8.230 nan 0.000 0.437 100 K N 0.823 121.227 120.400 0.007 0.000 2.026 100 K HA -0.183 4.137 4.320 0.000 0.000 0.208 100 K C 2.166 178.769 176.600 0.003 0.000 1.048 100 K CA 1.385 57.676 56.287 0.006 0.000 0.929 100 K CB -0.121 32.383 32.500 0.006 0.000 0.713 100 K HN 0.226 nan 8.250 nan 0.000 0.439 101 A N 1.327 124.149 122.820 0.002 0.000 1.978 101 A HA -0.179 4.141 4.320 0.000 0.000 0.220 101 A C 1.609 179.194 177.584 0.001 0.000 1.170 101 A CA 1.725 53.763 52.037 0.001 0.000 0.636 101 A CB -0.377 18.623 19.000 0.001 0.000 0.810 101 A HN 0.522 nan 8.150 nan 0.000 0.448 102 E N -1.675 118.525 120.200 0.001 0.000 2.489 102 E HA 0.244 4.594 4.350 0.000 0.000 0.193 102 E C 1.049 177.649 176.600 -0.001 0.000 1.057 102 E CA 0.235 56.635 56.400 -0.000 0.000 0.866 102 E CB -0.096 29.603 29.700 -0.001 0.000 0.916 102 E HN 0.742 nan 8.360 nan 0.000 0.500 103 G N 1.950 110.750 108.800 0.000 0.000 2.160 103 G HA2 -0.285 3.676 3.960 0.000 0.000 0.251 103 G HA3 -0.285 3.676 3.960 0.000 0.000 0.251 103 G C 0.152 175.051 174.900 -0.002 0.000 1.008 103 G CA -0.000 45.100 45.100 -0.000 0.000 0.724 103 G HN 0.234 nan 8.290 nan 0.000 0.514 104 I N 2.607 123.176 120.570 -0.001 0.000 2.312 104 I HA 0.270 4.440 4.170 0.000 0.000 0.290 104 I C -1.524 174.594 176.117 0.002 0.000 1.008 104 I CA -2.353 58.944 61.300 -0.006 0.000 1.226 104 I CB 1.476 39.472 38.000 -0.008 0.000 1.371 104 I HN -0.062 nan 8.210 nan 0.000 0.468 105 P HA 0.069 nan 4.420 nan 0.000 0.268 105 P C -0.463 176.860 177.300 0.039 0.000 1.204 105 P CA 0.087 63.202 63.100 0.026 0.000 0.768 105 P CB 0.772 32.485 31.700 0.023 0.000 0.842 106 T N 0.661 115.265 114.554 0.083 0.000 2.916 106 T HA 0.694 5.044 4.350 0.000 0.000 0.292 106 T C -0.730 174.085 174.700 0.191 0.000 1.064 106 T CA -0.988 61.173 62.100 0.101 0.000 1.011 106 T CB 1.626 70.534 68.868 0.067 0.000 1.152 106 T HN 0.405 nan 8.240 nan 0.000 0.510 107 L N 0.905 122.239 121.223 0.185 0.000 2.409 107 L HA 0.777 5.117 4.340 0.000 0.000 0.272 107 L C 0.102 177.043 176.870 0.118 0.000 0.980 107 L CA -0.715 54.258 54.840 0.221 0.000 0.826 107 L CB 1.489 43.696 42.059 0.246 0.000 1.268 107 L HN 1.045 nan 8.230 nan 0.000 0.407 108 G N 2.509 111.365 108.800 0.094 0.000 2.356 108 G HA2 0.417 4.378 3.960 0.000 0.000 0.300 108 G HA3 0.417 4.378 3.960 0.000 0.000 0.300 108 G C -0.327 174.576 174.900 0.005 0.000 1.107 108 G CA -0.052 45.071 45.100 0.040 0.000 0.960 108 G HN 0.589 nan 8.290 nan 0.000 0.418 109 T N 0.878 115.422 114.554 -0.017 0.000 2.919 109 T HA 0.533 4.883 4.350 0.000 0.000 0.282 109 T C 0.985 175.552 174.700 -0.222 0.000 1.020 109 T CA 0.846 62.901 62.100 -0.075 0.000 0.994 109 T CB 0.794 69.681 68.868 0.032 0.000 1.180 109 T HN 1.948 nan 8.240 nan 0.000 0.566 110 A N 0.547 123.002 122.820 -0.608 0.000 2.791 110 A HA -0.094 4.227 4.320 0.000 0.000 0.292 110 A C 0.219 177.533 177.584 -0.450 0.000 1.487 110 A CA 0.627 52.159 52.037 -0.841 0.000 0.760 110 A CB -2.458 16.440 19.000 -0.170 0.000 1.031 110 A HN 0.741 nan 8.150 nan 0.000 0.503 111 V N 0.088 119.672 119.914 -0.549 0.000 2.408 111 V HA 0.361 4.481 4.120 0.000 0.000 0.267 111 V C 0.866 176.813 176.094 -0.246 0.000 1.047 111 V CA 0.401 62.564 62.300 -0.229 0.000 0.937 111 V CB 0.694 32.419 31.823 -0.163 0.000 0.999 111 V HN 0.497 nan 8.190 nan 0.000 0.472 112 Y N 2.943 123.148 120.300 -0.158 0.000 2.481 112 Y HA 0.540 5.090 4.550 0.000 0.000 0.247 112 Y C 1.181 177.052 175.900 -0.048 0.000 1.151 112 Y CA 0.013 58.061 58.100 -0.086 0.000 1.238 112 Y CB 1.099 39.520 38.460 -0.066 0.000 1.179 112 Y HN 0.671 nan 8.280 nan 0.000 0.524 113 G N -1.293 107.553 108.800 0.077 0.000 2.667 113 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 113 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 113 G C 0.306 175.221 174.900 0.024 0.000 1.377 113 G CA -0.150 44.979 45.100 0.048 0.000 0.964 113 G HN 0.071 nan 8.290 nan 0.000 0.493 114 A N 0.915 123.751 122.820 0.025 0.000 1.877 114 A HA 0.250 4.570 4.320 0.000 0.000 0.216 114 A C 2.725 180.323 177.584 0.024 0.000 1.186 114 A CA 2.715 54.768 52.037 0.027 0.000 0.620 114 A CB -0.771 18.250 19.000 0.035 0.000 0.822 114 A HN 1.594 nan 8.150 nan 0.000 0.443 115 A N -0.686 122.146 122.820 0.020 0.000 1.902 115 A HA -0.238 4.082 4.320 0.000 0.000 0.217 115 A C 2.235 179.822 177.584 0.006 0.000 1.181 115 A CA 1.866 53.909 52.037 0.011 0.000 0.623 115 A CB -0.658 18.345 19.000 0.004 0.000 0.818 115 A HN 0.685 nan 8.150 nan 0.000 0.443 116 Q N -0.441 119.363 119.800 0.007 0.000 2.061 116 Q HA -0.158 4.183 4.340 0.000 0.000 0.204 116 Q C 2.058 178.058 176.000 0.000 0.000 0.984 116 Q CA 2.013 57.817 55.803 0.002 0.000 0.846 116 Q CB -0.610 28.131 28.738 0.006 0.000 0.902 116 Q HN 0.552 nan 8.270 nan 0.000 0.421 117 G N 1.448 110.249 108.800 0.003 0.000 2.421 117 G HA2 -0.280 3.681 3.960 0.000 0.000 0.216 117 G HA3 -0.280 3.681 3.960 0.000 0.000 0.216 117 G C 1.378 176.286 174.900 0.014 0.000 1.171 117 G CA 0.910 46.013 45.100 0.004 0.000 0.775 117 G HN 0.412 nan 8.290 nan 0.000 0.543 118 L N 0.614 121.848 121.223 0.018 0.000 2.042 118 L HA 0.035 4.375 4.340 0.000 0.000 0.210 118 L C 2.686 179.562 176.870 0.011 0.000 1.076 118 L CA 1.426 56.280 54.840 0.023 0.000 0.749 118 L CB -0.515 41.562 42.059 0.031 0.000 0.893 118 L HN 0.225 nan 8.230 nan 0.000 0.432 119 L N -0.503 120.721 121.223 0.002 0.000 2.042 119 L HA -0.240 4.100 4.340 0.000 0.000 0.210 119 L C 2.739 179.610 176.870 0.002 0.000 1.076 119 L CA 1.628 56.466 54.840 -0.004 0.000 0.749 119 L CB -0.905 41.149 42.059 -0.008 0.000 0.893 119 L HN 0.577 nan 8.230 nan 0.000 0.432 120 S N -0.116 115.588 115.700 0.006 0.000 2.383 120 S HA -0.146 4.325 4.470 0.000 0.000 0.227 120 S C 2.133 176.743 174.600 0.017 0.000 1.026 120 S CA 0.819 59.026 58.200 0.012 0.000 0.981 120 S CB -0.366 62.843 63.200 0.014 0.000 0.818 120 S HN 0.355 nan 8.310 nan 0.000 0.472 121 A N 2.005 124.836 122.820 0.018 0.000 1.898 121 A HA 0.243 4.564 4.320 0.000 0.000 0.216 121 A C 2.314 179.904 177.584 0.010 0.000 1.181 121 A CA 1.198 53.244 52.037 0.016 0.000 0.620 121 A CB -0.816 18.193 19.000 0.015 0.000 0.819 121 A HN 0.542 nan 8.150 nan 0.000 0.442 122 L N -0.811 120.417 121.223 0.009 0.000 2.191 122 L HA -0.154 4.186 4.340 0.000 0.000 0.212 122 L C 2.845 179.716 176.870 0.002 0.000 1.103 122 L CA 0.887 55.729 54.840 0.004 0.000 0.769 122 L CB -0.414 41.642 42.059 -0.004 0.000 0.908 122 L HN 0.441 nan 8.230 nan 0.000 0.438 123 A N -0.742 122.081 122.820 0.004 0.000 2.119 123 A HA 0.241 4.561 4.320 0.000 0.000 0.216 123 A C 1.807 179.395 177.584 0.007 0.000 1.152 123 A CA 1.153 53.193 52.037 0.004 0.000 0.708 123 A CB -0.147 18.856 19.000 0.005 0.000 0.805 123 A HN 0.510 nan 8.150 nan 0.000 0.460 124 G N -2.624 106.182 108.800 0.010 0.000 2.425 124 G HA2 0.245 4.205 3.960 0.000 0.000 0.177 124 G HA3 0.245 4.205 3.960 0.000 0.000 0.177 124 G C 0.388 175.299 174.900 0.019 0.000 0.999 124 G CA -0.030 45.077 45.100 0.011 0.000 0.723 124 G HN 1.346 nan 8.290 nan 0.000 0.491 125 A N 0.698 123.536 122.820 0.029 0.000 2.511 125 A HA 0.562 4.882 4.320 0.000 0.000 0.242 125 A C 1.091 178.699 177.584 0.039 0.000 1.069 125 A CA 1.327 53.396 52.037 0.054 0.000 0.763 125 A CB 0.420 19.459 19.000 0.066 0.000 1.001 125 A HN 0.517 nan 8.150 nan 0.000 0.498 126 E N 1.137 121.371 120.200 0.056 0.000 2.170 126 E HA -0.011 4.339 4.350 0.000 0.000 0.191 126 E C -0.761 175.718 176.600 -0.202 0.000 0.981 126 E CA 0.715 57.071 56.400 -0.073 0.000 0.830 126 E CB 0.080 29.742 29.700 -0.063 0.000 0.775 126 E HN 0.751 nan 8.360 nan 0.000 0.470 127 Y N -0.967 119.388 120.300 0.090 0.000 2.536 127 Y HA 0.466 5.016 4.550 0.000 0.000 0.347 127 Y C -0.705 175.226 175.900 0.051 0.000 1.000 127 Y CA -1.106 57.047 58.100 0.088 0.000 1.051 127 Y CB 2.231 40.768 38.460 0.127 0.000 1.259 127 Y HN -0.341 nan 8.280 nan 0.000 0.468 128 V N 1.928 121.961 119.914 0.197 0.000 2.525 128 V HA 0.742 4.862 4.120 0.000 0.000 0.299 128 V C -0.739 175.399 176.094 0.073 0.000 1.034 128 V CA -0.968 61.392 62.300 0.099 0.000 0.863 128 V CB 1.544 33.405 31.823 0.063 0.000 0.999 128 V HN 0.851 nan 8.190 nan 0.000 0.423 129 A N 7.451 130.283 122.820 0.019 0.000 2.394 129 A HA 0.805 5.125 4.320 0.000 0.000 0.333 129 A C -2.565 174.982 177.584 -0.062 0.000 1.397 129 A CA -1.590 50.444 52.037 -0.005 0.000 0.884 129 A CB 0.629 19.625 19.000 -0.007 0.000 1.147 129 A HN 0.550 nan 8.150 nan 0.000 0.505 130 P HA 0.142 nan 4.420 nan 0.000 0.279 130 P C -1.123 176.133 177.300 -0.073 0.000 1.239 130 P CA -0.100 62.921 63.100 -0.132 0.000 0.789 130 P CB 0.711 32.364 31.700 -0.078 0.000 0.933 131 Y N 1.989 122.047 120.300 -0.404 0.000 2.714 131 Y HA 0.027 4.578 4.550 0.000 0.000 0.333 131 Y C 1.918 177.554 175.900 -0.439 0.000 1.220 131 Y CA -0.987 56.830 58.100 -0.471 0.000 1.513 131 Y CB -0.950 37.135 38.460 -0.625 0.000 1.435 131 Y HN 0.083 nan 8.280 nan 0.000 0.489 132 V N 1.527 121.281 119.914 -0.267 0.000 2.231 132 V HA -0.419 3.701 4.120 0.000 0.000 0.250 132 V C 2.413 178.395 176.094 -0.188 0.000 1.058 132 V CA 2.471 64.627 62.300 -0.239 0.000 1.022 132 V CB -0.296 31.336 31.823 -0.318 0.000 0.640 132 V HN 0.714 nan 8.190 nan 0.000 0.445 133 N N -0.188 118.366 118.700 -0.245 0.000 2.223 133 N HA -0.177 4.563 4.740 0.000 0.000 0.185 133 N C 2.075 177.534 175.510 -0.084 0.000 1.016 133 N CA 1.277 54.248 53.050 -0.131 0.000 0.863 133 N CB -0.003 38.407 38.487 -0.129 0.000 0.983 133 N HN 0.488 nan 8.380 nan 0.000 0.429 134 R N 0.310 120.745 120.500 -0.108 0.000 2.092 134 R HA -0.003 4.337 4.340 0.000 0.000 0.231 134 R C 2.318 178.646 176.300 0.046 0.000 1.119 134 R CA 0.823 56.918 56.100 -0.008 0.000 0.970 134 R CB -0.172 30.147 30.300 0.031 0.000 0.864 134 R HN 0.320 nan 8.270 nan 0.000 0.440 135 I N 0.864 121.409 120.570 -0.042 0.000 2.252 135 I HA -0.248 3.922 4.170 0.000 0.000 0.245 135 I C 1.682 177.820 176.117 0.035 0.000 1.102 135 I CA 1.193 62.508 61.300 0.025 0.000 1.385 135 I CB -0.265 37.714 38.000 -0.035 0.000 1.064 135 I HN 0.055 nan 8.210 nan 0.000 0.414 136 D N 1.061 121.464 120.400 0.006 0.000 2.117 136 D HA -0.136 4.504 4.640 0.000 0.000 0.197 136 D C 2.262 178.577 176.300 0.025 0.000 0.987 136 D CA 1.592 55.601 54.000 0.015 0.000 0.829 136 D CB -0.130 40.675 40.800 0.007 0.000 0.961 136 D HN 0.318 nan 8.370 nan 0.000 0.460 137 A N 0.425 123.260 122.820 0.025 0.000 1.972 137 A HA -0.161 4.159 4.320 0.000 0.000 0.219 137 A C 1.773 179.382 177.584 0.042 0.000 1.169 137 A CA 1.106 53.161 52.037 0.030 0.000 0.635 137 A CB -0.428 18.587 19.000 0.027 0.000 0.810 137 A HN 0.239 nan 8.150 nan 0.000 0.446 138 Q N -1.292 118.547 119.800 0.064 0.000 2.228 138 Q HA 0.323 4.664 4.340 0.000 0.000 0.211 138 Q C 0.852 176.882 176.000 0.051 0.000 0.890 138 Q CA 0.240 56.083 55.803 0.066 0.000 0.953 138 Q CB 0.032 28.833 28.738 0.105 0.000 1.053 138 Q HN 0.828 nan 8.270 nan 0.000 0.471 139 G N -0.317 108.507 108.800 0.040 0.000 2.157 139 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 139 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 139 G C 0.348 175.268 174.900 0.034 0.000 0.979 139 G CA -0.173 44.946 45.100 0.032 0.000 0.650 139 G HN 0.562 nan 8.290 nan 0.000 0.529 140 G N -0.916 107.909 108.800 0.041 0.000 2.890 140 G HA2 0.667 4.627 3.960 0.000 0.000 0.189 140 G HA3 0.667 4.627 3.960 0.000 0.000 0.189 140 G C 0.002 174.921 174.900 0.031 0.000 1.342 140 G CA 0.620 45.743 45.100 0.039 0.000 1.026 140 G HN 1.324 nan 8.290 nan 0.000 0.579 141 S N -1.129 114.589 115.700 0.029 0.000 2.745 141 S HA 0.476 4.946 4.470 0.000 0.000 0.283 141 S C 1.190 175.802 174.600 0.020 0.000 1.170 141 S CA 0.298 58.513 58.200 0.025 0.000 1.119 141 S CB 0.684 63.899 63.200 0.026 0.000 1.035 141 S HN 0.975 nan 8.310 nan 0.000 0.483 142 G N 4.509 113.316 108.800 0.011 0.000 2.442 142 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 142 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 142 G C 1.269 176.177 174.900 0.015 0.000 1.141 142 G CA 0.856 45.952 45.100 -0.006 0.000 0.763 142 G HN 0.681 nan 8.290 nan 0.000 0.554 143 I N 0.683 121.272 120.570 0.032 0.000 2.252 143 I HA -0.126 4.044 4.170 0.000 0.000 0.245 143 I C 2.637 178.776 176.117 0.037 0.000 1.102 143 I CA 1.183 62.508 61.300 0.043 0.000 1.385 143 I CB -1.112 36.915 38.000 0.045 0.000 1.064 143 I HN 0.227 nan 8.210 nan 0.000 0.414 144 Q N 0.966 120.785 119.800 0.032 0.000 2.119 144 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 144 Q C 2.153 178.174 176.000 0.035 0.000 0.972 144 Q CA 2.118 57.941 55.803 0.033 0.000 0.847 144 Q CB -0.354 28.401 28.738 0.029 0.000 0.903 144 Q HN 0.432 nan 8.270 nan 0.000 0.433 145 T N -0.468 114.104 114.554 0.029 0.000 2.746 145 T HA -0.102 4.249 4.350 0.000 0.000 0.267 145 T C 1.752 176.473 174.700 0.036 0.000 1.039 145 T CA 1.397 63.513 62.100 0.027 0.000 1.142 145 T CB -0.349 68.525 68.868 0.010 0.000 0.866 145 T HN 0.096 nan 8.240 nan 0.000 0.444 146 V N 1.550 121.486 119.914 0.038 0.000 2.343 146 V HA -0.186 3.934 4.120 0.000 0.000 0.247 146 V C 2.786 178.931 176.094 0.085 0.000 1.051 146 V CA 1.992 64.327 62.300 0.058 0.000 1.036 146 V CB -1.094 30.764 31.823 0.059 0.000 0.654 146 V HN 0.533 nan 8.190 nan 0.000 0.451 147 T N -0.358 114.238 114.554 0.070 0.000 2.708 147 T HA -0.193 4.157 4.350 0.000 0.000 0.266 147 T C 1.661 176.419 174.700 0.097 0.000 1.037 147 T CA 1.750 63.899 62.100 0.082 0.000 1.146 147 T CB -0.377 68.525 68.868 0.055 0.000 0.865 147 T HN 0.467 nan 8.240 nan 0.000 0.435 148 D N 0.901 121.343 120.400 0.070 0.000 2.097 148 D HA -0.040 4.600 4.640 0.000 0.000 0.195 148 D C 2.050 178.389 176.300 0.066 0.000 0.989 148 D CA 0.560 54.596 54.000 0.061 0.000 0.827 148 D CB -0.544 40.284 40.800 0.048 0.000 0.966 148 D HN 0.171 nan 8.370 nan 0.000 0.456 149 L N 0.605 121.871 121.223 0.071 0.000 2.017 149 L HA -0.173 4.167 4.340 0.000 0.000 0.208 149 L C 2.217 179.132 176.870 0.075 0.000 1.073 149 L CA 1.863 56.743 54.840 0.067 0.000 0.745 149 L CB -0.784 41.313 42.059 0.063 0.000 0.894 149 L HN 0.188 nan 8.230 nan 0.000 0.432 150 H N -0.699 118.386 119.070 0.025 0.000 2.353 150 H HA -0.179 4.377 4.556 0.000 0.000 0.300 150 H C 2.069 177.401 175.328 0.007 0.000 1.090 150 H CA 2.157 58.217 56.048 0.020 0.000 1.327 150 H CB 0.243 30.019 29.762 0.024 0.000 1.383 150 H HN 0.558 nan 8.280 nan 0.000 0.508 151 Q N 0.159 119.958 119.800 -0.002 0.000 2.084 151 Q HA -0.116 4.225 4.340 0.000 0.000 0.202 151 Q C 2.821 178.752 176.000 -0.114 0.000 0.978 151 Q CA 1.337 57.103 55.803 -0.062 0.000 0.844 151 Q CB 0.113 28.858 28.738 0.013 0.000 0.898 151 Q HN 0.467 nan 8.270 nan 0.000 0.426 152 L N 0.225 121.428 121.223 -0.034 0.000 2.046 152 L HA -0.207 4.133 4.340 0.000 0.000 0.208 152 L C 2.293 179.150 176.870 -0.022 0.000 1.077 152 L CA 0.977 55.839 54.840 0.037 0.000 0.747 152 L CB -0.444 41.682 42.059 0.113 0.000 0.896 152 L HN 0.282 nan 8.230 nan 0.000 0.432 153 L N -0.220 120.960 121.223 -0.071 0.000 2.056 153 L HA -0.215 4.125 4.340 0.000 0.000 0.207 153 L C 2.703 179.475 176.870 -0.162 0.000 1.078 153 L CA 1.245 56.034 54.840 -0.086 0.000 0.749 153 L CB -0.597 41.411 42.059 -0.086 0.000 0.901 153 L HN 0.290 nan 8.230 nan 0.000 0.433 154 K N 1.122 121.354 120.400 -0.279 0.000 2.063 154 K HA -0.218 4.102 4.320 0.000 0.000 0.208 154 K C 2.119 178.591 176.600 -0.214 0.000 1.048 154 K CA 2.059 58.184 56.287 -0.269 0.000 0.928 154 K CB -0.029 32.274 32.500 -0.329 0.000 0.713 154 K HN 0.389 nan 8.250 nan 0.000 0.442 155 M N -2.875 116.545 119.600 -0.300 0.000 2.492 155 M HA 0.087 4.567 4.480 0.000 0.000 0.255 155 M C 0.531 176.576 176.300 -0.424 0.000 1.139 155 M CA 1.012 56.078 55.300 -0.391 0.000 1.096 155 M CB 0.074 32.370 32.600 -0.506 0.000 1.360 155 M HN 0.093 nan 8.290 nan 0.000 0.480 156 H N 0.421 119.464 119.070 -0.044 0.000 3.046 156 H HA 0.570 5.126 4.556 0.000 0.000 0.262 156 H C 0.205 175.513 175.328 -0.033 0.000 1.044 156 H CA 0.211 56.239 56.048 -0.033 0.000 1.209 156 H CB 1.033 30.779 29.762 -0.027 0.000 1.507 156 H HN 0.484 nan 8.280 nan 0.000 0.507 157 A N 0.680 123.522 122.820 0.038 0.000 3.464 157 A HA 0.270 4.590 4.320 0.000 0.000 0.243 157 A C -2.202 175.364 177.584 -0.030 0.000 1.100 157 A CA -0.847 51.196 52.037 0.010 0.000 0.957 157 A CB 0.215 19.226 19.000 0.018 0.000 1.340 157 A HN -0.036 nan 8.150 nan 0.000 0.645 158 P HA -0.249 nan 4.420 nan 0.000 0.218 158 P C 1.335 178.607 177.300 -0.047 0.000 1.152 158 P CA 1.562 64.629 63.100 -0.054 0.000 0.857 158 P CB 0.242 31.917 31.700 -0.043 0.000 0.787 159 Q N -1.578 118.198 119.800 -0.040 0.000 2.425 159 Q HA 0.186 4.526 4.340 0.000 0.000 0.204 159 Q C 0.738 176.695 176.000 -0.071 0.000 0.933 159 Q CA -0.136 55.640 55.803 -0.047 0.000 0.939 159 Q CB 0.015 28.730 28.738 -0.038 0.000 1.044 159 Q HN 0.179 nan 8.270 nan 0.000 0.513 160 A N 1.432 124.214 122.820 -0.063 0.000 2.340 160 A HA 0.369 4.689 4.320 0.000 0.000 0.268 160 A C -0.348 177.192 177.584 -0.073 0.000 1.100 160 A CA -0.143 51.848 52.037 -0.077 0.000 0.803 160 A CB 0.515 19.494 19.000 -0.036 0.000 1.043 160 A HN 0.036 nan 8.150 nan 0.000 0.488 161 K N 0.721 121.059 120.400 -0.104 0.000 2.318 161 K HA 0.551 4.872 4.320 0.000 0.000 0.249 161 K C -1.276 175.388 176.600 0.106 0.000 0.942 161 K CA -0.742 55.537 56.287 -0.014 0.000 0.808 161 K CB 2.344 34.790 32.500 -0.090 0.000 1.189 161 K HN 0.393 nan 8.250 nan 0.000 0.428 162 V N 3.524 123.539 119.914 0.168 0.000 2.498 162 V HA 0.207 4.327 4.120 0.000 0.000 0.279 162 V C -0.214 176.005 176.094 0.209 0.000 1.048 162 V CA -0.541 61.865 62.300 0.178 0.000 0.967 162 V CB 0.930 32.867 31.823 0.189 0.000 0.988 162 V HN 0.594 nan 8.190 nan 0.000 0.473 163 L N 5.318 126.651 121.223 0.184 0.000 2.356 163 L HA 0.651 4.991 4.340 0.000 0.000 0.264 163 L C 0.604 177.521 176.870 0.078 0.000 1.029 163 L CA -0.487 54.434 54.840 0.134 0.000 0.897 163 L CB 0.733 42.793 42.059 0.002 0.000 1.256 163 L HN 0.772 nan 8.230 nan 0.000 0.444 164 A N 3.712 126.615 122.820 0.139 0.000 2.520 164 A HA 0.648 4.968 4.320 0.000 0.000 0.245 164 A C 0.161 177.838 177.584 0.154 0.000 1.072 164 A CA 0.543 52.678 52.037 0.164 0.000 0.761 164 A CB 0.379 19.574 19.000 0.325 0.000 1.004 164 A HN 0.833 nan 8.150 nan 0.000 0.499 165 A N 1.667 124.392 122.820 -0.157 0.000 2.564 165 A HA 0.842 5.162 4.320 0.000 0.000 0.288 165 A C 0.221 177.295 177.584 -0.849 0.000 1.164 165 A CA 0.112 51.946 52.037 -0.339 0.000 0.712 165 A CB 0.691 19.596 19.000 -0.159 0.000 1.303 165 A HN 2.551 nan 8.150 nan 0.000 0.418 166 S N -1.177 114.089 115.700 -0.723 0.000 3.723 166 S HA -0.083 4.388 4.470 0.000 0.000 0.621 166 S C -0.947 173.155 174.600 -0.830 0.000 0.618 166 S CA 0.589 58.404 58.200 -0.642 0.000 1.427 166 S CB -1.680 61.192 63.200 -0.547 0.000 0.882 166 S HN 1.259 nan 8.310 nan 0.000 0.913 167 F N 3.907 123.802 119.950 -0.091 0.000 2.565 167 F HA 0.628 5.155 4.527 0.000 0.000 0.313 167 F C 0.984 176.750 175.800 -0.057 0.000 1.091 167 F CA -0.929 57.033 58.000 -0.063 0.000 0.915 167 F CB 1.652 40.620 39.000 -0.054 0.000 1.208 167 F HN 0.181 nan 8.300 nan 0.000 0.453 168 K N 0.157 120.648 120.400 0.151 0.000 2.425 168 K HA 0.200 4.520 4.320 0.000 0.000 0.201 168 K C 0.025 176.665 176.600 0.067 0.000 1.128 168 K CA 0.417 56.747 56.287 0.072 0.000 1.000 168 K CB 1.325 33.846 32.500 0.034 0.000 0.961 168 K HN 0.653 nan 8.250 nan 0.000 0.555 169 T N 0.131 114.742 114.554 0.094 0.000 2.923 169 T HA 0.322 4.672 4.350 0.000 0.000 0.311 169 T C -2.512 172.202 174.700 0.023 0.000 1.183 169 T CA -1.728 60.400 62.100 0.047 0.000 1.020 169 T CB 1.847 70.740 68.868 0.041 0.000 1.165 169 T HN -0.289 nan 8.240 nan 0.000 0.482 170 P HA -0.062 nan 4.420 nan 0.000 0.217 170 P C 1.458 178.734 177.300 -0.040 0.000 1.148 170 P CA 0.676 63.744 63.100 -0.054 0.000 0.828 170 P CB 0.195 31.884 31.700 -0.019 0.000 0.783 171 R N 0.322 120.825 120.500 0.005 0.000 2.091 171 R HA -0.169 4.171 4.340 0.000 0.000 0.238 171 R C 2.193 178.509 176.300 0.027 0.000 1.136 171 R CA 1.798 57.909 56.100 0.018 0.000 0.959 171 R CB -1.147 29.172 30.300 0.032 0.000 0.856 171 R HN 0.236 nan 8.270 nan 0.000 0.437 172 Q N -0.863 118.977 119.800 0.068 0.000 2.084 172 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 172 Q C 2.112 178.175 176.000 0.105 0.000 0.978 172 Q CA 1.714 57.614 55.803 0.163 0.000 0.844 172 Q CB -0.206 28.741 28.738 0.349 0.000 0.898 172 Q HN 0.474 nan 8.270 nan 0.000 0.426 173 A N 0.878 123.576 122.820 -0.204 0.000 1.902 173 A HA -0.175 4.145 4.320 0.000 0.000 0.217 173 A C 2.058 179.527 177.584 -0.191 0.000 1.181 173 A CA 1.200 52.926 52.037 -0.518 0.000 0.623 173 A CB -0.663 17.900 19.000 -0.727 0.000 0.818 173 A HN 0.363 nan 8.150 nan 0.000 0.443 174 L N 0.248 121.407 121.223 -0.107 0.000 2.012 174 L HA -0.194 4.146 4.340 0.000 0.000 0.210 174 L C 1.617 178.473 176.870 -0.023 0.000 1.073 174 L CA 2.659 57.469 54.840 -0.049 0.000 0.748 174 L CB -0.735 41.313 42.059 -0.019 0.000 0.891 174 L HN 0.348 nan 8.230 nan 0.000 0.431 175 D N -0.929 119.472 120.400 0.002 0.000 2.178 175 D HA -0.177 4.463 4.640 0.000 0.000 0.201 175 D C 2.295 178.608 176.300 0.021 0.000 0.980 175 D CA 1.606 55.617 54.000 0.018 0.000 0.842 175 D CB -0.389 40.434 40.800 0.038 0.000 0.948 175 D HN 0.474 nan 8.370 nan 0.000 0.472 176 C N 0.343 119.670 119.300 0.045 0.000 2.440 176 C HA -0.016 4.444 4.460 0.000 0.000 0.278 176 C C 2.893 177.880 174.990 -0.005 0.000 1.295 176 C CA 0.092 59.145 59.018 0.058 0.000 1.738 176 C CB -0.970 26.868 27.740 0.163 0.000 1.987 176 C HN 0.349 nan 8.230 nan 0.000 0.492 177 L N 0.152 121.360 121.223 -0.024 0.000 2.093 177 L HA -0.115 4.225 4.340 0.000 0.000 0.208 177 L C 2.425 179.262 176.870 -0.055 0.000 1.085 177 L CA 1.263 56.078 54.840 -0.042 0.000 0.755 177 L CB -0.522 41.512 42.059 -0.042 0.000 0.904 177 L HN 0.366 nan 8.230 nan 0.000 0.435 178 L N -0.405 120.794 121.223 -0.041 0.000 2.275 178 L HA -0.121 4.220 4.340 0.000 0.000 0.215 178 L C 2.607 179.442 176.870 -0.059 0.000 1.119 178 L CA 0.735 55.552 54.840 -0.039 0.000 0.790 178 L CB -0.529 41.518 42.059 -0.020 0.000 0.919 178 L HN 0.224 nan 8.230 nan 0.000 0.443 179 A N -0.557 122.218 122.820 -0.075 0.000 2.167 179 A HA 0.221 4.541 4.320 0.000 0.000 0.214 179 A C 1.774 179.171 177.584 -0.312 0.000 1.151 179 A CA 0.927 52.898 52.037 -0.110 0.000 0.735 179 A CB -0.332 18.634 19.000 -0.058 0.000 0.802 179 A HN 0.514 nan 8.150 nan 0.000 0.467 180 G N -2.262 106.346 108.800 -0.319 0.000 2.163 180 G HA2 -0.229 3.731 3.960 0.000 0.000 0.213 180 G HA3 -0.229 3.731 3.960 0.000 0.000 0.213 180 G C 0.214 174.810 174.900 -0.506 0.000 0.991 180 G CA -0.205 44.599 45.100 -0.494 0.000 0.653 180 G HN 0.587 nan 8.290 nan 0.000 0.518 181 C N 1.299 120.428 119.300 -0.284 0.000 2.538 181 C HA 0.294 4.754 4.460 0.000 0.000 0.408 181 C C 1.907 176.915 174.990 0.030 0.000 1.421 181 C CA 0.721 59.708 59.018 -0.052 0.000 1.642 181 C CB 0.389 28.149 27.740 0.033 0.000 2.553 181 C HN 0.616 nan 8.230 nan 0.000 0.604 182 E N 1.094 121.365 120.200 0.118 0.000 2.274 182 E HA -0.022 4.328 4.350 0.000 0.000 0.194 182 E C 0.919 177.617 176.600 0.163 0.000 0.996 182 E CA 0.814 57.293 56.400 0.132 0.000 0.840 182 E CB 0.055 29.843 29.700 0.145 0.000 0.772 182 E HN 0.849 nan 8.360 nan 0.000 0.491 183 S N -0.917 114.903 115.700 0.200 0.000 2.607 183 S HA 0.692 5.162 4.470 0.000 0.000 0.273 183 S C -0.816 173.902 174.600 0.198 0.000 1.148 183 S CA -1.047 57.301 58.200 0.247 0.000 0.833 183 S CB 1.762 65.228 63.200 0.444 0.000 1.130 183 S HN 0.088 nan 8.310 nan 0.000 0.470 184 I N 0.484 121.175 120.570 0.202 0.000 2.842 184 I HA 0.599 4.769 4.170 0.000 0.000 0.297 184 I C -1.668 174.560 176.117 0.184 0.000 1.380 184 I CA -0.041 61.362 61.300 0.172 0.000 1.018 184 I CB 2.320 40.365 38.000 0.076 0.000 1.311 184 I HN 0.876 nan 8.210 nan 0.000 0.439 185 T N 7.200 121.867 114.554 0.188 0.000 2.841 185 T HA 0.658 5.009 4.350 0.000 0.000 0.285 185 T C -1.163 173.633 174.700 0.161 0.000 0.991 185 T CA -0.425 61.751 62.100 0.127 0.000 0.966 185 T CB 0.674 69.537 68.868 -0.010 0.000 0.962 185 T HN 0.404 nan 8.240 nan 0.000 0.438 186 L N 7.481 128.724 121.223 0.034 0.000 2.334 186 L HA 0.603 4.944 4.340 0.000 0.000 0.276 186 L C -2.022 174.837 176.870 -0.018 0.000 1.014 186 L CA -2.470 52.373 54.840 0.004 0.000 0.815 186 L CB 2.103 44.065 42.059 -0.162 0.000 1.268 186 L HN 0.465 nan 8.230 nan 0.000 0.428 187 P HA 0.142 nan 4.420 nan 0.000 0.274 187 P C 0.728 177.997 177.300 -0.051 0.000 1.237 187 P CA -0.480 62.612 63.100 -0.014 0.000 0.793 187 P CB 1.270 32.975 31.700 0.008 0.000 0.977 188 L N 0.699 121.891 121.223 -0.051 0.000 2.042 188 L HA -0.212 4.128 4.340 0.000 0.000 0.210 188 L C 2.214 179.058 176.870 -0.042 0.000 1.076 188 L CA 2.144 56.949 54.840 -0.058 0.000 0.749 188 L CB -1.128 40.911 42.059 -0.033 0.000 0.893 188 L HN 0.434 nan 8.230 nan 0.000 0.432 189 D N -0.004 120.379 120.400 -0.028 0.000 2.117 189 D HA -0.147 4.494 4.640 0.000 0.000 0.198 189 D C 2.075 178.357 176.300 -0.030 0.000 0.982 189 D CA 1.136 55.123 54.000 -0.022 0.000 0.828 189 D CB -0.810 39.980 40.800 -0.016 0.000 0.967 189 D HN 0.164 nan 8.370 nan 0.000 0.464 190 V N 1.213 121.108 119.914 -0.032 0.000 2.427 190 V HA -0.157 3.963 4.120 0.000 0.000 0.248 190 V C 2.825 178.879 176.094 -0.067 0.000 1.051 190 V CA 1.707 63.980 62.300 -0.045 0.000 1.048 190 V CB -0.966 30.836 31.823 -0.036 0.000 0.666 190 V HN 0.399 nan 8.190 nan 0.000 0.456 191 A N -0.796 121.966 122.820 -0.097 0.000 1.902 191 A HA -0.245 4.075 4.320 0.000 0.000 0.217 191 A C 2.198 179.828 177.584 0.077 0.000 1.181 191 A CA 1.610 53.566 52.037 -0.135 0.000 0.623 191 A CB -0.447 18.316 19.000 -0.394 0.000 0.818 191 A HN 0.509 nan 8.150 nan 0.000 0.443 192 Q N -0.356 119.477 119.800 0.055 0.000 2.119 192 Q HA -0.197 4.144 4.340 0.000 0.000 0.201 192 Q C 2.141 178.137 176.000 -0.006 0.000 0.972 192 Q CA 1.791 57.645 55.803 0.087 0.000 0.847 192 Q CB -0.438 28.323 28.738 0.037 0.000 0.903 192 Q HN 0.839 nan 8.270 nan 0.000 0.433 193 Q N -0.147 119.617 119.800 -0.060 0.000 2.167 193 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 193 Q C 1.925 177.768 176.000 -0.262 0.000 0.970 193 Q CA 0.905 56.611 55.803 -0.161 0.000 0.855 193 Q CB -0.123 28.544 28.738 -0.118 0.000 0.911 193 Q HN 0.299 nan 8.270 nan 0.000 0.438 194 M N 0.628 120.175 119.600 -0.090 0.000 2.460 194 M HA -0.057 4.423 4.480 0.000 0.000 0.263 194 M C 1.302 177.662 176.300 0.099 0.000 1.071 194 M CA 1.131 56.441 55.300 0.017 0.000 1.096 194 M CB 0.299 32.957 32.600 0.097 0.000 1.408 194 M HN 0.305 nan 8.290 nan 0.000 0.463 195 I N -4.091 116.485 120.570 0.010 0.000 4.147 195 I HA 0.331 4.501 4.170 0.000 0.000 0.329 195 I C 0.181 176.285 176.117 -0.021 0.000 1.424 195 I CA -0.532 60.813 61.300 0.075 0.000 1.127 195 I CB 0.587 38.573 38.000 -0.024 0.000 1.128 195 I HN -0.063 nan 8.210 nan 0.000 0.417 196 S N 1.043 116.552 115.700 -0.317 0.000 2.659 196 S HA 0.655 5.125 4.470 0.000 0.000 0.312 196 S C -1.436 172.859 174.600 -0.509 0.000 1.114 196 S CA -0.202 57.849 58.200 -0.248 0.000 1.063 196 S CB 0.631 63.734 63.200 -0.162 0.000 0.996 196 S HN 0.286 nan 8.310 nan 0.000 0.478 197 Y N 4.085 124.381 120.300 -0.006 0.000 2.386 197 Y HA 0.393 4.944 4.550 0.000 0.000 0.334 197 Y C -2.065 173.828 175.900 -0.011 0.000 1.002 197 Y CA -1.896 56.199 58.100 -0.008 0.000 1.068 197 Y CB 1.645 40.100 38.460 -0.009 0.000 1.203 197 Y HN 0.385 nan 8.280 nan 0.000 0.443 198 P HA -0.219 nan 4.420 nan 0.000 0.216 198 P C 1.281 178.615 177.300 0.058 0.000 1.150 198 P CA 2.428 65.565 63.100 0.062 0.000 0.837 198 P CB 0.313 32.037 31.700 0.040 0.000 0.786 199 A N -0.763 122.102 122.820 0.076 0.000 1.933 199 A HA -0.147 4.173 4.320 0.000 0.000 0.218 199 A C 2.306 179.894 177.584 0.007 0.000 1.175 199 A CA 1.713 53.766 52.037 0.026 0.000 0.628 199 A CB -1.627 17.381 19.000 0.013 0.000 0.814 199 A HN 0.031 nan 8.150 nan 0.000 0.444 200 V N 0.627 120.571 119.914 0.050 0.000 2.307 200 V HA -0.214 3.906 4.120 0.000 0.000 0.245 200 V C 2.119 178.228 176.094 0.026 0.000 1.045 200 V CA 2.195 64.514 62.300 0.031 0.000 1.024 200 V CB -0.802 31.070 31.823 0.082 0.000 0.651 200 V HN 0.488 nan 8.190 nan 0.000 0.449 201 D N 0.622 121.048 120.400 0.043 0.000 2.144 201 D HA -0.129 4.511 4.640 0.000 0.000 0.199 201 D C 2.201 178.498 176.300 -0.006 0.000 0.984 201 D CA 1.631 55.644 54.000 0.023 0.000 0.834 201 D CB -0.308 40.507 40.800 0.025 0.000 0.955 201 D HN 0.450 nan 8.370 nan 0.000 0.465 202 A N 0.976 123.784 122.820 -0.020 0.000 1.930 202 A HA 0.000 4.320 4.320 0.000 0.000 0.217 202 A C 2.312 179.830 177.584 -0.111 0.000 1.175 202 A CA 2.004 54.011 52.037 -0.049 0.000 0.627 202 A CB -0.588 18.386 19.000 -0.043 0.000 0.815 202 A HN 0.235 nan 8.150 nan 0.000 0.443 203 A N -0.544 122.188 122.820 -0.146 0.000 1.873 203 A HA 0.016 4.336 4.320 0.000 0.000 0.215 203 A C 2.212 179.576 177.584 -0.366 0.000 1.186 203 A CA 1.715 53.555 52.037 -0.329 0.000 0.616 203 A CB -0.927 17.915 19.000 -0.263 0.000 0.823 203 A HN 0.372 nan 8.150 nan 0.000 0.442 204 V N -0.084 119.784 119.914 -0.076 0.000 2.343 204 V HA -0.251 3.870 4.120 0.000 0.000 0.247 204 V C 3.037 179.167 176.094 0.060 0.000 1.051 204 V CA 1.943 64.297 62.300 0.089 0.000 1.036 204 V CB -1.173 30.697 31.823 0.079 0.000 0.654 204 V HN 0.615 nan 8.190 nan 0.000 0.451 205 A N 0.119 122.938 122.820 -0.002 0.000 1.930 205 A HA -0.237 4.083 4.320 0.000 0.000 0.217 205 A C 2.221 179.812 177.584 0.011 0.000 1.175 205 A CA 2.162 54.206 52.037 0.013 0.000 0.627 205 A CB -0.454 18.545 19.000 -0.003 0.000 0.815 205 A HN 0.478 nan 8.150 nan 0.000 0.443 206 K N -0.350 120.006 120.400 -0.072 0.000 2.097 206 K HA -0.029 4.292 4.320 0.000 0.000 0.205 206 K C 1.512 178.130 176.600 0.029 0.000 1.050 206 K CA 1.568 57.806 56.287 -0.081 0.000 0.938 206 K CB -0.688 31.686 32.500 -0.210 0.000 0.718 206 K HN 0.496 nan 8.250 nan 0.000 0.442 207 F N 1.048 121.032 119.950 0.056 0.000 2.134 207 F HA -0.158 4.369 4.527 0.000 0.000 0.299 207 F C 2.147 178.022 175.800 0.126 0.000 1.097 207 F CA 1.210 59.258 58.000 0.081 0.000 1.264 207 F CB -0.060 38.955 39.000 0.025 0.000 1.001 207 F HN 0.166 nan 8.300 nan 0.000 0.479 208 E N 0.035 120.398 120.200 0.271 0.000 2.077 208 E HA -0.262 4.088 4.350 0.000 0.000 0.193 208 E C 2.088 178.831 176.600 0.239 0.000 0.989 208 E CA 1.269 57.794 56.400 0.208 0.000 0.800 208 E CB -0.240 29.531 29.700 0.119 0.000 0.746 208 E HN 0.543 nan 8.360 nan 0.000 0.452 209 Q N 0.494 120.400 119.800 0.177 0.000 2.050 209 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 209 Q C 1.776 177.876 176.000 0.166 0.000 0.980 209 Q CA 1.362 57.249 55.803 0.140 0.000 0.840 209 Q CB 0.067 28.855 28.738 0.082 0.000 0.898 209 Q HN 0.227 nan 8.270 nan 0.000 0.424 210 D N -0.316 120.207 120.400 0.206 0.000 2.117 210 D HA -0.178 4.462 4.640 0.000 0.000 0.198 210 D C 1.331 177.781 176.300 0.249 0.000 0.982 210 D CA 0.678 54.797 54.000 0.197 0.000 0.828 210 D CB -0.356 40.586 40.800 0.237 0.000 0.967 210 D HN 0.384 nan 8.370 nan 0.000 0.464 211 W N 1.553 122.956 121.300 0.172 0.000 2.355 211 W HA -0.235 4.425 4.660 0.000 0.000 0.309 211 W C 2.255 178.915 176.519 0.235 0.000 1.206 211 W CA 1.441 58.943 57.345 0.262 0.000 1.284 211 W CB -0.121 29.467 29.460 0.214 0.000 1.145 211 W HN 0.011 nan 8.180 nan 0.000 0.502 212 Q N 0.439 120.456 119.800 0.362 0.000 2.061 212 Q HA -0.107 4.234 4.340 0.000 0.000 0.204 212 Q C 2.316 178.361 176.000 0.075 0.000 0.984 212 Q CA 2.887 58.818 55.803 0.213 0.000 0.846 212 Q CB -1.327 27.516 28.738 0.175 0.000 0.902 212 Q HN 0.172 nan 8.270 nan 0.000 0.421 213 G N -0.711 108.114 108.800 0.042 0.000 2.470 213 G HA2 -0.081 3.880 3.960 0.000 0.000 0.220 213 G HA3 -0.081 3.880 3.960 0.000 0.000 0.220 213 G C 1.290 176.103 174.900 -0.145 0.000 1.121 213 G CA 0.844 45.925 45.100 -0.033 0.000 0.766 213 G HN 0.523 nan 8.290 nan 0.000 0.553 214 A N -0.181 122.477 122.820 -0.271 0.000 1.973 214 A HA 0.510 4.830 4.320 0.000 0.000 0.210 214 A C 1.566 178.637 177.584 -0.854 0.000 1.200 214 A CA 0.395 52.052 52.037 -0.635 0.000 0.707 214 A CB 0.089 18.527 19.000 -0.936 0.000 0.862 214 A HN 0.257 nan 8.150 nan 0.000 0.461 215 F N -0.608 119.172 119.950 -0.284 0.000 2.661 215 F HA 0.400 4.927 4.527 0.000 0.000 0.306 215 F C 1.637 177.370 175.800 -0.111 0.000 1.094 215 F CA 0.310 58.155 58.000 -0.258 0.000 1.254 215 F CB 0.463 39.186 39.000 -0.461 0.000 1.040 215 F HN 0.296 nan 8.300 nan 0.000 0.562 216 G N 2.037 110.864 108.800 0.045 0.000 2.203 216 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 216 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 216 G C 0.159 175.127 174.900 0.113 0.000 1.012 216 G CA 0.570 45.708 45.100 0.063 0.000 0.749 216 G HN 0.606 nan 8.290 nan 0.000 0.512 217 R N -3.436 117.174 120.500 0.184 0.000 2.728 217 R HA 0.642 4.982 4.340 0.000 0.000 0.274 217 R C 0.532 177.053 176.300 0.369 0.000 1.032 217 R CA -0.150 56.081 56.100 0.218 0.000 0.866 217 R CB 0.009 30.425 30.300 0.192 0.000 1.263 217 R HN 0.416 nan 8.270 nan 0.000 0.475 218 T N -2.394 112.328 114.554 0.279 0.000 3.069 218 T HA 0.145 4.495 4.350 0.000 0.000 0.252 218 T C 0.499 175.261 174.700 0.103 0.000 1.053 218 T CA 0.213 62.469 62.100 0.260 0.000 0.964 218 T CB -0.093 68.854 68.868 0.131 0.000 1.005 218 T HN 0.587 nan 8.240 nan 0.000 0.532 219 S N 0.887 116.677 115.700 0.149 0.000 2.617 219 S HA 0.662 5.132 4.470 0.000 0.000 0.283 219 S C 0.212 174.868 174.600 0.094 0.000 1.189 219 S CA -1.047 57.174 58.200 0.036 0.000 1.036 219 S CB 1.151 64.380 63.200 0.048 0.000 1.014 219 S HN 0.419 nan 8.310 nan 0.000 0.522 220 I N 0.000 120.523 120.570 -0.078 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 220 I CB 0.000 37.895 38.000 -0.176 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494