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_J 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 E N 3.313 123.542 120.200 0.049 0.000 2.109 2 E HA 0.506 4.853 4.350 -0.005 0.000 0.278 2 E C -0.939 175.535 176.600 -0.211 0.000 0.954 2 E CA -0.736 55.618 56.400 -0.077 0.000 0.779 2 E CB 2.106 31.872 29.700 0.111 0.000 1.093 2 E HN 0.414 nan 8.360 nan 0.000 0.401 3 L N 4.786 125.812 121.223 -0.327 0.000 2.272 3 L HA 0.369 4.706 4.340 -0.005 0.000 0.289 3 L C -1.668 174.944 176.870 -0.430 0.000 1.032 3 L CA -0.237 54.451 54.840 -0.253 0.000 0.810 3 L CB -0.004 41.984 42.059 -0.118 0.000 1.205 3 L HN 0.411 nan 8.230 nan 0.000 0.422 4 Y N 4.294 124.565 120.300 -0.050 0.000 2.549 4 Y HA 0.625 5.172 4.550 -0.005 0.000 0.339 4 Y C -0.412 175.423 175.900 -0.109 0.000 1.053 4 Y CA -0.910 57.151 58.100 -0.064 0.000 1.105 4 Y CB 1.710 40.111 38.460 -0.098 0.000 1.258 4 Y HN 0.358 nan 8.280 nan 0.000 0.478 5 L N 1.572 122.843 121.223 0.080 0.000 2.317 5 L HA 0.352 4.689 4.340 -0.005 0.000 0.281 5 L C -0.950 175.925 176.870 0.010 0.000 1.024 5 L CA -0.711 54.115 54.840 -0.022 0.000 0.810 5 L CB 1.399 43.422 42.059 -0.059 0.000 1.240 5 L HN 0.592 nan 8.230 nan 0.000 0.427 6 D N 1.869 122.258 120.400 -0.019 0.000 2.485 6 D HA 0.383 5.020 4.640 -0.005 0.000 0.221 6 D C -0.493 175.789 176.300 -0.030 0.000 1.112 6 D CA 0.336 54.317 54.000 -0.032 0.000 0.911 6 D CB 0.733 41.510 40.800 -0.038 0.000 1.019 6 D HN 0.508 nan 8.370 nan 0.000 0.516 7 T N -0.115 114.429 114.554 -0.016 0.000 2.733 7 T HA 0.370 4.717 4.350 -0.005 0.000 0.312 7 T C -0.304 174.397 174.700 0.002 0.000 1.590 7 T CA -0.324 61.769 62.100 -0.012 0.000 1.005 7 T CB 0.663 69.523 68.868 -0.013 0.000 1.528 7 T HN 0.019 nan 8.240 nan 0.000 0.496 8 S N 0.537 116.239 115.700 0.002 0.000 2.819 8 S HA 0.277 4.744 4.470 -0.005 0.000 0.249 8 S C -0.227 174.379 174.600 0.011 0.000 1.030 8 S CA -0.333 57.873 58.200 0.010 0.000 1.052 8 S CB 0.235 63.439 63.200 0.006 0.000 1.017 8 S HN 0.640 nan 8.310 nan 0.000 0.576 9 D N 2.405 122.809 120.400 0.008 0.000 2.435 9 D HA 0.238 4.875 4.640 -0.005 0.000 0.230 9 D C 1.365 177.674 176.300 0.014 0.000 1.215 9 D CA -0.064 53.941 54.000 0.008 0.000 0.947 9 D CB 0.975 41.777 40.800 0.004 0.000 1.048 9 D HN 0.054 nan 8.370 nan 0.000 0.512 10 V N 3.687 123.612 119.914 0.018 0.000 2.282 10 V HA -0.271 3.846 4.120 -0.005 0.000 0.249 10 V C 2.553 178.659 176.094 0.020 0.000 1.057 10 V CA 1.247 63.560 62.300 0.022 0.000 1.032 10 V CB -0.400 31.436 31.823 0.022 0.000 0.645 10 V HN 0.452 nan 8.190 nan 0.000 0.447 11 V N 0.261 120.185 119.914 0.016 0.000 2.343 11 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 11 V C 2.704 178.810 176.094 0.019 0.000 1.051 11 V CA 2.085 64.394 62.300 0.016 0.000 1.036 11 V CB -1.179 30.652 31.823 0.013 0.000 0.654 11 V HN 0.573 nan 8.190 nan 0.000 0.451 12 A N -0.332 122.499 122.820 0.018 0.000 1.902 12 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 12 A C 2.394 179.996 177.584 0.029 0.000 1.181 12 A CA 1.972 54.022 52.037 0.022 0.000 0.623 12 A CB -0.658 18.351 19.000 0.014 0.000 0.818 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 V N 0.312 120.241 119.914 0.024 0.000 2.343 13 V HA -0.285 3.832 4.120 -0.005 0.000 0.247 13 V C 2.550 178.666 176.094 0.036 0.000 1.051 13 V CA 2.428 64.746 62.300 0.029 0.000 1.036 13 V CB -0.648 31.194 31.823 0.031 0.000 0.654 13 V HN 0.711 nan 8.190 nan 0.000 0.451 14 K N 0.200 120.618 120.400 0.029 0.000 2.057 14 K HA -0.186 4.131 4.320 -0.005 0.000 0.207 14 K C 2.168 178.788 176.600 0.032 0.000 1.049 14 K CA 1.646 57.948 56.287 0.025 0.000 0.931 14 K CB -0.321 32.190 32.500 0.018 0.000 0.714 14 K HN 0.426 nan 8.250 nan 0.000 0.440 15 A N 1.114 123.956 122.820 0.036 0.000 1.873 15 A HA -0.074 4.243 4.320 -0.005 0.000 0.215 15 A C 2.068 179.693 177.584 0.069 0.000 1.186 15 A CA 1.186 53.248 52.037 0.042 0.000 0.616 15 A CB -0.525 18.498 19.000 0.038 0.000 0.823 15 A HN 0.322 nan 8.150 nan 0.000 0.442 16 L N 0.718 122.002 121.223 0.101 0.000 2.291 16 L HA -0.103 4.234 4.340 -0.005 0.000 0.214 16 L C 2.770 179.767 176.870 0.211 0.000 1.120 16 L CA 1.145 56.106 54.840 0.202 0.000 0.799 16 L CB -0.419 41.764 42.059 0.206 0.000 0.925 16 L HN 0.591 nan 8.230 nan 0.000 0.446 17 S N 0.821 116.590 115.700 0.115 0.000 2.442 17 S HA -0.204 4.263 4.470 -0.005 0.000 0.236 17 S C 1.964 176.607 174.600 0.070 0.000 1.007 17 S CA 0.923 59.177 58.200 0.090 0.000 0.965 17 S CB -0.374 62.855 63.200 0.048 0.000 0.773 17 S HN 0.600 nan 8.310 nan 0.000 0.504 18 R N 0.548 121.079 120.500 0.052 0.000 2.246 18 R HA 0.333 4.670 4.340 -0.005 0.000 0.199 18 R C 1.870 178.168 176.300 -0.004 0.000 0.984 18 R CA 0.760 56.871 56.100 0.019 0.000 1.015 18 R CB -0.519 29.785 30.300 0.006 0.000 0.930 18 R HN 0.439 nan 8.270 nan 0.000 0.475 19 I N 0.180 120.751 120.570 0.002 0.000 2.364 19 I HA 0.083 4.250 4.170 -0.005 0.000 0.241 19 I C 0.352 176.351 176.117 -0.197 0.000 1.082 19 I CA 0.286 61.507 61.300 -0.133 0.000 1.401 19 I CB 0.020 37.890 38.000 -0.216 0.000 1.126 19 I HN -0.072 nan 8.210 nan 0.000 0.429 20 F N 2.330 122.270 119.950 -0.018 0.000 2.371 20 F HA 0.272 4.796 4.527 -0.005 0.000 0.329 20 F C -1.868 173.913 175.800 -0.031 0.000 1.107 20 F CA -2.390 55.595 58.000 -0.024 0.000 1.137 20 F CB -0.154 38.830 39.000 -0.027 0.000 1.214 20 F HN -0.102 nan 8.300 nan 0.000 0.536 21 P HA 0.206 nan 4.420 nan 0.000 0.232 21 P C -0.881 176.440 177.300 0.036 0.000 1.814 21 P CA 0.134 63.271 63.100 0.062 0.000 1.085 21 P CB 0.010 31.729 31.700 0.032 0.000 1.901 22 L N 1.788 123.031 121.223 0.032 0.000 2.397 22 L HA 0.354 4.691 4.340 -0.005 0.000 0.271 22 L C 1.651 178.461 176.870 -0.100 0.000 1.148 22 L CA -0.453 54.360 54.840 -0.044 0.000 0.825 22 L CB 0.836 42.892 42.059 -0.005 0.000 1.117 22 L HN 0.180 nan 8.230 nan 0.000 0.456 23 A N 2.074 124.732 122.820 -0.271 0.000 2.169 23 A HA 0.566 4.883 4.320 -0.005 0.000 0.210 23 A C 0.862 178.403 177.584 -0.071 0.000 1.168 23 A CA 0.733 52.600 52.037 -0.282 0.000 0.813 23 A CB 0.113 18.748 19.000 -0.608 0.000 0.861 23 A HN 0.944 nan 8.150 nan 0.000 0.481 24 G N -2.219 106.588 108.800 0.011 0.000 2.368 24 G HA2 0.399 4.356 3.960 -0.005 0.000 0.269 24 G HA3 0.399 4.356 3.960 -0.005 0.000 0.269 24 G C -1.678 173.490 174.900 0.447 0.000 1.291 24 G CA 0.092 45.406 45.100 0.357 0.000 0.903 24 G HN 0.618 nan 8.290 nan 0.000 0.483 25 V N 0.690 120.856 119.914 0.420 0.000 2.841 25 V HA 0.780 4.897 4.120 -0.005 0.000 0.310 25 V C 0.199 176.405 176.094 0.187 0.000 1.090 25 V CA 0.024 62.475 62.300 0.251 0.000 0.930 25 V CB 1.869 33.780 31.823 0.148 0.000 1.014 25 V HN 1.465 nan 8.190 nan 0.000 0.425 26 T N 0.050 114.623 114.554 0.032 0.000 2.918 26 T HA 0.881 5.228 4.350 -0.005 0.000 0.286 26 T C -0.262 174.424 174.700 -0.023 0.000 1.026 26 T CA -0.406 61.650 62.100 -0.075 0.000 1.031 26 T CB 1.926 70.573 68.868 -0.369 0.000 1.046 26 T HN 0.969 nan 8.240 nan 0.000 0.479 27 T N -0.450 114.104 114.554 0.001 0.000 2.883 27 T HA 0.778 5.125 4.350 -0.005 0.000 0.296 27 T C -1.100 173.597 174.700 -0.005 0.000 1.117 27 T CA -0.983 61.116 62.100 -0.002 0.000 1.006 27 T CB 1.747 70.627 68.868 0.020 0.000 1.191 27 T HN 1.039 nan 8.240 nan 0.000 0.508 28 N N -0.792 117.901 118.700 -0.011 0.000 2.732 28 N HA 0.571 5.308 4.740 -0.005 0.000 0.259 28 N C -2.725 172.786 175.510 0.002 0.000 1.402 28 N CA -2.008 51.042 53.050 -0.000 0.000 0.829 28 N CB 0.816 39.292 38.487 -0.018 0.000 1.495 28 N HN 0.252 nan 8.380 nan 0.000 0.511 29 P HA -0.145 nan 4.420 nan 0.000 0.216 29 P C 0.786 178.087 177.300 0.001 0.000 1.154 29 P CA 1.775 64.882 63.100 0.011 0.000 0.865 29 P CB 0.141 31.854 31.700 0.020 0.000 0.789 30 S N -1.110 114.586 115.700 -0.008 0.000 2.368 30 S HA -0.076 4.391 4.470 -0.005 0.000 0.224 30 S C 1.892 176.480 174.600 -0.021 0.000 1.029 30 S CA 0.936 59.127 58.200 -0.016 0.000 0.988 30 S CB -0.968 62.215 63.200 -0.029 0.000 0.838 30 S HN 0.114 nan 8.310 nan 0.000 0.462 31 I N 1.373 121.927 120.570 -0.027 0.000 2.252 31 I HA -0.157 4.010 4.170 -0.005 0.000 0.245 31 I C 1.936 178.047 176.117 -0.012 0.000 1.102 31 I CA 0.855 62.140 61.300 -0.025 0.000 1.385 31 I CB -0.293 37.688 38.000 -0.031 0.000 1.064 31 I HN 0.253 nan 8.210 nan 0.000 0.414 32 I N 1.053 121.620 120.570 -0.006 0.000 2.179 32 I HA -0.251 3.916 4.170 -0.005 0.000 0.242 32 I C 2.879 178.996 176.117 -0.000 0.000 1.088 32 I CA 1.700 63.001 61.300 0.000 0.000 1.357 32 I CB -1.539 36.464 38.000 0.004 0.000 1.051 32 I HN 0.170 nan 8.210 nan 0.000 0.409 33 A N 0.956 123.775 122.820 -0.002 0.000 1.908 33 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 33 A C 2.565 180.147 177.584 -0.003 0.000 1.181 33 A CA 2.105 54.141 52.037 -0.002 0.000 0.627 33 A CB -0.820 18.179 19.000 -0.002 0.000 0.818 33 A HN 0.426 nan 8.150 nan 0.000 0.445 34 A N -0.646 122.170 122.820 -0.006 0.000 1.978 34 A HA 0.097 4.414 4.320 -0.005 0.000 0.220 34 A C 2.317 179.899 177.584 -0.004 0.000 1.170 34 A CA 1.890 53.923 52.037 -0.007 0.000 0.636 34 A CB -1.204 17.788 19.000 -0.012 0.000 0.810 34 A HN 0.777 nan 8.150 nan 0.000 0.448 35 G N -1.769 107.029 108.800 -0.003 0.000 2.572 35 G HA2 0.064 4.021 3.960 -0.005 0.000 0.216 35 G HA3 0.064 4.021 3.960 -0.005 0.000 0.216 35 G C 0.971 175.872 174.900 0.002 0.000 1.133 35 G CA 0.944 46.044 45.100 0.000 0.000 0.791 35 G HN 0.569 nan 8.290 nan 0.000 0.538 36 K N -1.606 118.794 120.400 0.001 0.000 3.571 36 K HA -0.196 4.121 4.320 -0.005 0.000 0.275 36 K C 0.392 176.994 176.600 0.003 0.000 1.034 36 K CA 1.510 57.798 56.287 0.002 0.000 1.116 36 K CB -0.913 31.588 32.500 0.002 0.000 1.386 36 K HN 0.377 nan 8.250 nan 0.000 0.466 37 K N 2.450 122.853 120.400 0.005 0.000 2.298 37 K HA 0.184 4.501 4.320 -0.005 0.000 0.280 37 K C -2.293 174.311 176.600 0.006 0.000 1.032 37 K CA -1.578 54.713 56.287 0.006 0.000 0.958 37 K CB 0.552 33.057 32.500 0.008 0.000 0.978 37 K HN -0.009 nan 8.250 nan 0.000 0.472 38 P HA -0.018 nan 4.420 nan 0.000 0.272 38 P C 0.702 178.006 177.300 0.006 0.000 1.230 38 P CA -0.128 62.975 63.100 0.005 0.000 0.788 38 P CB 0.724 32.426 31.700 0.004 0.000 0.949 39 L N 1.179 122.405 121.223 0.004 0.000 2.021 39 L HA -0.249 4.088 4.340 -0.005 0.000 0.215 39 L C 1.832 178.703 176.870 0.002 0.000 1.074 39 L CA 2.376 57.218 54.840 0.004 0.000 0.760 39 L CB -1.002 41.057 42.059 0.001 0.000 0.889 39 L HN 0.479 nan 8.230 nan 0.000 0.433 40 D N -1.453 118.947 120.400 0.000 0.000 2.371 40 D HA -0.070 4.566 4.640 -0.005 0.000 0.234 40 D C 1.431 177.733 176.300 0.004 0.000 1.049 40 D CA 0.441 54.441 54.000 -0.001 0.000 0.907 40 D CB -0.002 40.797 40.800 -0.003 0.000 0.891 40 D HN 0.166 nan 8.370 nan 0.000 0.531 41 V N -0.415 119.503 119.914 0.007 0.000 2.840 41 V HA -0.066 4.051 4.120 -0.005 0.000 0.234 41 V C 2.442 178.546 176.094 0.017 0.000 1.159 41 V CA 0.593 62.900 62.300 0.011 0.000 1.194 41 V CB 0.287 32.115 31.823 0.010 0.000 0.971 41 V HN 0.129 nan 8.190 nan 0.000 0.494 42 V N 0.470 120.393 119.914 0.016 0.000 2.358 42 V HA -0.215 3.902 4.120 -0.005 0.000 0.246 42 V C 2.351 178.463 176.094 0.031 0.000 1.047 42 V CA 1.755 64.068 62.300 0.022 0.000 1.035 42 V CB -0.854 30.980 31.823 0.019 0.000 0.658 42 V HN 0.397 nan 8.190 nan 0.000 0.452 43 L N -0.078 121.159 121.223 0.024 0.000 2.012 43 L HA -0.127 4.210 4.340 -0.005 0.000 0.210 43 L C 0.226 177.124 176.870 0.047 0.000 1.073 43 L CA 1.993 56.849 54.840 0.027 0.000 0.748 43 L CB -1.893 40.166 42.059 0.000 0.000 0.891 43 L HN 0.360 nan 8.230 nan 0.000 0.431 44 P HA -0.165 nan 4.420 nan 0.000 0.217 44 P C 1.498 178.854 177.300 0.093 0.000 1.150 44 P CA 1.211 64.349 63.100 0.064 0.000 0.832 44 P CB 0.021 31.743 31.700 0.037 0.000 0.787 45 Q N -0.804 119.034 119.800 0.062 0.000 2.119 45 Q HA -0.098 4.239 4.340 -0.005 0.000 0.201 45 Q C 2.152 178.190 176.000 0.063 0.000 0.972 45 Q CA 1.127 56.962 55.803 0.053 0.000 0.847 45 Q CB -0.677 28.082 28.738 0.036 0.000 0.903 45 Q HN 0.294 nan 8.270 nan 0.000 0.433 46 L N -0.287 120.981 121.223 0.075 0.000 2.093 46 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 46 L C 2.569 179.507 176.870 0.114 0.000 1.085 46 L CA 1.074 55.963 54.840 0.081 0.000 0.755 46 L CB -0.549 41.559 42.059 0.081 0.000 0.904 46 L HN 0.396 nan 8.230 nan 0.000 0.435 47 H N -0.016 119.070 119.070 0.026 0.000 2.387 47 H HA -0.204 4.349 4.556 -0.005 0.000 0.299 47 H C 2.168 177.510 175.328 0.024 0.000 1.090 47 H CA 1.782 57.846 56.048 0.026 0.000 1.332 47 H CB 0.454 30.227 29.762 0.018 0.000 1.386 47 H HN 0.424 nan 8.280 nan 0.000 0.516 48 E N 0.284 120.507 120.200 0.039 0.000 2.072 48 E HA -0.091 4.256 4.350 -0.005 0.000 0.190 48 E C 2.297 178.880 176.600 -0.028 0.000 0.982 48 E CA 0.688 57.076 56.400 -0.020 0.000 0.803 48 E CB -0.065 29.649 29.700 0.023 0.000 0.755 48 E HN 0.481 nan 8.360 nan 0.000 0.453 49 A N 0.799 123.621 122.820 0.002 0.000 2.076 49 A HA -0.128 4.189 4.320 -0.005 0.000 0.220 49 A C 1.903 179.483 177.584 -0.007 0.000 1.160 49 A CA 1.258 53.298 52.037 0.005 0.000 0.653 49 A CB -0.371 18.642 19.000 0.022 0.000 0.801 49 A HN 0.321 nan 8.150 nan 0.000 0.455 50 M N -1.178 118.403 119.600 -0.032 0.000 2.493 50 M HA 0.228 4.705 4.480 -0.005 0.000 0.244 50 M C 1.149 177.399 176.300 -0.085 0.000 1.182 50 M CA 0.554 55.829 55.300 -0.042 0.000 0.981 50 M CB 0.232 32.816 32.600 -0.027 0.000 1.551 50 M HN 0.560 nan 8.290 nan 0.000 0.476 51 G N 0.717 109.464 108.800 -0.089 0.000 2.153 51 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.252 51 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.252 51 G C 0.778 175.588 174.900 -0.151 0.000 0.994 51 G CA 0.245 45.292 45.100 -0.089 0.000 0.698 51 G HN 0.797 nan 8.290 nan 0.000 0.521 52 G N -1.926 106.694 108.800 -0.300 0.000 2.143 52 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.249 52 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.249 52 G C 0.212 174.809 174.900 -0.504 0.000 0.981 52 G CA 1.443 46.250 45.100 -0.487 0.000 0.665 52 G HN 1.147 nan 8.290 nan 0.000 0.528 53 Q N -1.173 118.420 119.800 -0.345 0.000 2.814 53 Q HA 0.663 5.000 4.340 -0.005 0.000 0.283 53 Q C 0.471 176.452 176.000 -0.032 0.000 1.071 53 Q CA -0.406 55.329 55.803 -0.114 0.000 0.849 53 Q CB 2.126 30.838 28.738 -0.043 0.000 1.437 53 Q HN 1.652 nan 8.270 nan 0.000 0.492 54 G N 0.895 109.737 108.800 0.070 0.000 2.699 54 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.686 54 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.686 54 G C -1.222 173.796 174.900 0.197 0.000 1.301 54 G CA -0.442 44.734 45.100 0.127 0.000 0.816 54 G HN 0.575 nan 8.290 nan 0.000 0.595 55 R N -0.317 120.330 120.500 0.245 0.000 2.474 55 R HA 0.777 5.114 4.340 -0.005 0.000 0.295 55 R C -0.155 176.249 176.300 0.173 0.000 0.980 55 R CA -0.867 55.338 56.100 0.175 0.000 0.934 55 R CB 0.711 31.133 30.300 0.203 0.000 1.101 55 R HN 0.557 nan 8.270 nan 0.000 0.469 56 L N 3.968 125.164 121.223 -0.044 0.000 2.333 56 L HA 0.591 4.928 4.340 -0.005 0.000 0.269 56 L C -1.154 175.566 176.870 -0.249 0.000 1.010 56 L CA -0.913 53.928 54.840 0.001 0.000 0.818 56 L CB 1.650 43.715 42.059 0.011 0.000 1.306 56 L HN 0.589 nan 8.230 nan 0.000 0.430 57 F N 1.072 120.948 119.950 -0.125 0.000 2.547 57 F HA 0.766 5.290 4.527 -0.005 0.000 0.316 57 F C 0.087 175.832 175.800 -0.092 0.000 1.121 57 F CA -0.606 57.305 58.000 -0.149 0.000 0.911 57 F CB 2.103 40.952 39.000 -0.252 0.000 1.179 57 F HN 0.388 nan 8.300 nan 0.000 0.443 58 A N 2.657 125.528 122.820 0.085 0.000 2.515 58 A HA 0.711 5.028 4.320 -0.005 0.000 0.298 58 A C -1.443 176.169 177.584 0.047 0.000 1.059 58 A CA -0.749 51.317 52.037 0.049 0.000 0.698 58 A CB 1.955 20.964 19.000 0.015 0.000 1.289 58 A HN 0.720 nan 8.150 nan 0.000 0.404 59 Q N 0.799 120.623 119.800 0.041 0.000 2.245 59 Q HA 0.584 4.921 4.340 -0.005 0.000 0.256 59 Q C -0.087 175.930 176.000 0.028 0.000 0.942 59 Q CA -0.764 55.064 55.803 0.041 0.000 0.896 59 Q CB 1.595 30.362 28.738 0.048 0.000 1.272 59 Q HN 1.022 nan 8.270 nan 0.000 0.442 60 V N 1.601 121.532 119.914 0.027 0.000 3.185 60 V HA 0.171 4.288 4.120 -0.005 0.000 0.305 60 V C 0.399 176.505 176.094 0.020 0.000 1.090 60 V CA -0.338 61.974 62.300 0.019 0.000 1.107 60 V CB 0.953 32.786 31.823 0.017 0.000 1.061 60 V HN 0.964 nan 8.190 nan 0.000 0.480 61 M N 1.242 120.851 119.600 0.015 0.000 2.393 61 M HA 0.427 4.904 4.480 -0.005 0.000 0.270 61 M C 1.026 177.333 176.300 0.011 0.000 1.127 61 M CA 0.364 55.672 55.300 0.014 0.000 1.104 61 M CB -0.286 32.321 32.600 0.011 0.000 1.523 61 M HN 0.937 nan 8.290 nan 0.000 0.546 62 A N 0.662 123.487 122.820 0.009 0.000 2.448 62 A HA 0.269 4.586 4.320 -0.005 0.000 0.239 62 A C 1.179 178.766 177.584 0.006 0.000 1.080 62 A CA 0.589 52.630 52.037 0.006 0.000 0.779 62 A CB 0.072 19.075 19.000 0.005 0.000 1.026 62 A HN 0.394 nan 8.150 nan 0.000 0.499 63 T N 0.178 114.734 114.554 0.004 0.000 3.014 63 T HA 0.134 4.480 4.350 -0.005 0.000 0.250 63 T C 0.846 175.546 174.700 0.001 0.000 1.060 63 T CA 1.060 63.161 62.100 0.002 0.000 1.040 63 T CB -0.220 68.648 68.868 0.000 0.000 0.971 63 T HN 1.005 nan 8.240 nan 0.000 0.497 64 T N -0.826 113.728 114.554 0.001 0.000 2.925 64 T HA 0.763 5.110 4.350 -0.005 0.000 0.285 64 T C 1.599 176.300 174.700 0.001 0.000 1.021 64 T CA -0.280 61.820 62.100 -0.000 0.000 1.042 64 T CB 1.785 70.653 68.868 -0.001 0.000 1.037 64 T HN -0.054 nan 8.240 nan 0.000 0.481 65 A N 0.845 123.665 122.820 0.001 0.000 1.883 65 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 65 A C 2.222 179.807 177.584 0.002 0.000 1.186 65 A CA 2.051 54.089 52.037 0.001 0.000 0.624 65 A CB -1.157 17.844 19.000 0.001 0.000 0.822 65 A HN 1.044 nan 8.150 nan 0.000 0.444 66 E N -0.671 119.530 120.200 0.001 0.000 2.077 66 E HA -0.138 4.209 4.350 -0.005 0.000 0.193 66 E C 2.079 178.680 176.600 0.001 0.000 0.989 66 E CA 1.126 57.526 56.400 0.000 0.000 0.800 66 E CB -0.443 29.257 29.700 -0.000 0.000 0.746 66 E HN 0.521 nan 8.360 nan 0.000 0.452 67 G N 0.725 109.526 108.800 0.001 0.000 2.422 67 G HA2 -0.245 3.711 3.960 -0.005 0.000 0.218 67 G HA3 -0.245 3.711 3.960 -0.005 0.000 0.218 67 G C 1.561 176.462 174.900 0.003 0.000 1.146 67 G CA 0.852 45.953 45.100 0.001 0.000 0.769 67 G HN 0.197 nan 8.290 nan 0.000 0.547 68 M N 0.061 119.663 119.600 0.004 0.000 2.175 68 M HA -0.034 4.443 4.480 -0.005 0.000 0.264 68 M C 2.643 178.946 176.300 0.005 0.000 1.063 68 M CA 0.796 56.100 55.300 0.006 0.000 1.119 68 M CB -0.253 32.352 32.600 0.008 0.000 1.377 68 M HN 0.097 nan 8.290 nan 0.000 0.415 69 V N 0.965 120.881 119.914 0.003 0.000 2.343 69 V HA -0.255 3.862 4.120 -0.005 0.000 0.247 69 V C 2.012 178.106 176.094 -0.000 0.000 1.051 69 V CA 1.653 63.953 62.300 0.002 0.000 1.036 69 V CB -0.854 30.970 31.823 0.001 0.000 0.654 69 V HN 0.478 nan 8.190 nan 0.000 0.451 70 N N 0.276 118.976 118.700 -0.000 0.000 2.166 70 N HA -0.156 4.581 4.740 -0.005 0.000 0.186 70 N C 1.548 177.056 175.510 -0.002 0.000 1.019 70 N CA 1.564 54.613 53.050 -0.002 0.000 0.856 70 N CB -0.406 38.080 38.487 -0.001 0.000 0.993 70 N HN 0.463 nan 8.380 nan 0.000 0.426 71 D N 0.897 121.296 120.400 -0.000 0.000 2.117 71 D HA -0.043 4.594 4.640 -0.005 0.000 0.197 71 D C 1.856 178.154 176.300 -0.003 0.000 0.987 71 D CA 1.081 55.081 54.000 -0.000 0.000 0.829 71 D CB -0.318 40.484 40.800 0.004 0.000 0.961 71 D HN 0.220 nan 8.370 nan 0.000 0.460 72 A N 0.564 123.383 122.820 -0.002 0.000 1.908 72 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 72 A C 2.361 179.938 177.584 -0.012 0.000 1.181 72 A CA 1.026 53.060 52.037 -0.006 0.000 0.627 72 A CB -0.819 18.180 19.000 -0.003 0.000 0.818 72 A HN 0.231 nan 8.150 nan 0.000 0.445 73 L N -0.786 120.431 121.223 -0.010 0.000 2.046 73 L HA -0.230 4.107 4.340 -0.005 0.000 0.208 73 L C 2.599 179.460 176.870 -0.014 0.000 1.077 73 L CA 1.859 56.692 54.840 -0.012 0.000 0.747 73 L CB -0.510 41.544 42.059 -0.008 0.000 0.896 73 L HN 0.384 nan 8.230 nan 0.000 0.432 74 K N 0.170 120.563 120.400 -0.011 0.000 2.057 74 K HA -0.140 4.177 4.320 -0.005 0.000 0.207 74 K C 2.116 178.705 176.600 -0.017 0.000 1.049 74 K CA 1.131 57.411 56.287 -0.012 0.000 0.931 74 K CB -0.230 32.265 32.500 -0.008 0.000 0.714 74 K HN 0.228 nan 8.250 nan 0.000 0.440 75 L N 0.795 122.007 121.223 -0.018 0.000 2.046 75 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 75 L C 2.483 179.329 176.870 -0.039 0.000 1.077 75 L CA 1.039 55.864 54.840 -0.026 0.000 0.747 75 L CB -0.355 41.690 42.059 -0.024 0.000 0.896 75 L HN 0.137 nan 8.230 nan 0.000 0.432 76 R N 0.022 120.500 120.500 -0.038 0.000 2.152 76 R HA -0.096 4.241 4.340 -0.005 0.000 0.232 76 R C 2.468 178.742 176.300 -0.043 0.000 1.117 76 R CA 1.503 57.575 56.100 -0.046 0.000 0.981 76 R CB -0.726 29.552 30.300 -0.037 0.000 0.870 76 R HN 0.517 nan 8.270 nan 0.000 0.451 77 S N -0.008 115.672 115.700 -0.033 0.000 2.453 77 S HA 0.017 4.483 4.470 -0.005 0.000 0.231 77 S C 2.015 176.595 174.600 -0.033 0.000 1.005 77 S CA 0.454 58.637 58.200 -0.028 0.000 0.949 77 S CB -0.185 63.004 63.200 -0.020 0.000 0.774 77 S HN 0.205 nan 8.310 nan 0.000 0.510 78 I N 0.606 121.152 120.570 -0.039 0.000 2.429 78 I HA 0.195 4.361 4.170 -0.005 0.000 0.247 78 I C 0.114 176.189 176.117 -0.070 0.000 1.099 78 I CA 0.615 61.890 61.300 -0.042 0.000 1.422 78 I CB 0.135 38.115 38.000 -0.034 0.000 1.112 78 I HN 0.261 nan 8.210 nan 0.000 0.430 79 I N 1.283 121.799 120.570 -0.090 0.000 2.476 79 I HA 0.247 4.414 4.170 -0.005 0.000 0.281 79 I C 1.105 177.148 176.117 -0.123 0.000 1.040 79 I CA -0.387 60.824 61.300 -0.147 0.000 1.094 79 I CB 1.017 38.910 38.000 -0.178 0.000 1.219 79 I HN -0.001 nan 8.210 nan 0.000 0.450 80 A N 5.353 128.106 122.820 -0.110 0.000 1.958 80 A HA -0.205 4.112 4.320 -0.005 0.000 0.221 80 A C 1.274 178.812 177.584 -0.076 0.000 1.178 80 A CA 2.333 54.324 52.037 -0.077 0.000 0.642 80 A CB -0.383 18.582 19.000 -0.058 0.000 0.816 80 A HN 0.773 nan 8.150 nan 0.000 0.453 81 D N -1.531 118.811 120.400 -0.097 0.000 2.463 81 D HA 0.220 4.857 4.640 -0.005 0.000 0.224 81 D C 0.305 176.529 176.300 -0.127 0.000 1.174 81 D CA -0.511 53.438 54.000 -0.085 0.000 0.829 81 D CB -0.743 40.025 40.800 -0.054 0.000 0.993 81 D HN 0.480 nan 8.370 nan 0.000 0.497 82 I N 0.656 121.138 120.570 -0.146 0.000 2.754 82 I HA 0.028 4.195 4.170 -0.005 0.000 0.285 82 I C -0.382 175.599 176.117 -0.227 0.000 1.166 82 I CA -0.330 60.853 61.300 -0.196 0.000 1.417 82 I CB 1.030 38.942 38.000 -0.147 0.000 1.382 82 I HN -0.236 nan 8.210 nan 0.000 0.588 83 V N 7.751 127.425 119.914 -0.399 0.000 2.407 83 V HA 0.198 4.315 4.120 -0.005 0.000 0.278 83 V C -0.075 175.915 176.094 -0.175 0.000 1.037 83 V CA -0.614 61.467 62.300 -0.365 0.000 0.900 83 V CB 1.353 32.700 31.823 -0.794 0.000 0.983 83 V HN 0.423 nan 8.190 nan 0.000 0.459 84 V N 6.030 125.914 119.914 -0.051 0.000 2.432 84 V HA 0.266 4.383 4.120 -0.005 0.000 0.271 84 V C 0.369 176.499 176.094 0.061 0.000 1.046 84 V CA -0.753 61.550 62.300 0.006 0.000 0.945 84 V CB 0.886 32.711 31.823 0.002 0.000 0.992 84 V HN 0.798 nan 8.190 nan 0.000 0.471 85 K N 4.063 124.511 120.400 0.079 0.000 2.258 85 K HA 0.579 4.896 4.320 -0.005 0.000 0.284 85 K C -0.928 175.707 176.600 0.059 0.000 1.051 85 K CA -0.375 55.966 56.287 0.089 0.000 0.923 85 K CB 1.529 34.084 32.500 0.092 0.000 1.046 85 K HN 0.459 nan 8.250 nan 0.000 0.474 86 V N 5.530 125.476 119.914 0.053 0.000 2.444 86 V HA 0.259 4.376 4.120 -0.005 0.000 0.294 86 V C -2.141 173.968 176.094 0.025 0.000 1.022 86 V CA -2.301 60.021 62.300 0.036 0.000 0.850 86 V CB 1.506 33.348 31.823 0.031 0.000 0.992 86 V HN 0.733 nan 8.190 nan 0.000 0.426 87 P HA 0.052 nan 4.420 nan 0.000 0.267 87 P C -0.167 177.130 177.300 -0.005 0.000 1.205 87 P CA 0.158 63.261 63.100 0.005 0.000 0.765 87 P CB 1.019 32.728 31.700 0.016 0.000 0.828 88 V N 4.498 124.400 119.914 -0.021 0.000 2.229 88 V HA 0.090 4.207 4.120 -0.005 0.000 0.245 88 V C 1.285 177.370 176.094 -0.015 0.000 1.243 88 V CA 0.437 62.728 62.300 -0.015 0.000 1.176 88 V CB -1.205 30.606 31.823 -0.020 0.000 1.323 88 V HN 0.733 nan 8.190 nan 0.000 0.499 89 T N 0.525 115.072 114.554 -0.011 0.000 2.807 89 T HA 0.734 5.081 4.350 -0.005 0.000 0.277 89 T C 1.325 176.018 174.700 -0.010 0.000 1.006 89 T CA -0.030 62.062 62.100 -0.014 0.000 1.006 89 T CB 1.973 70.833 68.868 -0.013 0.000 1.274 89 T HN 0.287 nan 8.240 nan 0.000 0.569 90 A N 0.464 123.277 122.820 -0.011 0.000 1.865 90 A HA -0.079 4.238 4.320 -0.005 0.000 0.217 90 A C 2.218 179.798 177.584 -0.006 0.000 1.191 90 A CA 1.454 53.486 52.037 -0.009 0.000 0.623 90 A CB -1.047 17.947 19.000 -0.010 0.000 0.826 90 A HN 0.845 nan 8.150 nan 0.000 0.444 91 E N -0.446 119.751 120.200 -0.005 0.000 2.150 91 E HA -0.108 4.239 4.350 -0.005 0.000 0.193 91 E C 2.158 178.758 176.600 -0.000 0.000 0.985 91 E CA 1.036 57.434 56.400 -0.003 0.000 0.814 91 E CB -0.752 28.947 29.700 -0.003 0.000 0.752 91 E HN 0.591 nan 8.360 nan 0.000 0.466 92 G N 1.098 109.898 108.800 -0.000 0.000 2.418 92 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.217 92 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.217 92 G C 1.570 176.473 174.900 0.005 0.000 1.158 92 G CA 0.370 45.472 45.100 0.004 0.000 0.771 92 G HN 0.161 nan 8.290 nan 0.000 0.545 93 L N 1.333 122.557 121.223 0.002 0.000 2.046 93 L HA 0.101 4.438 4.340 -0.005 0.000 0.208 93 L C 3.240 180.111 176.870 0.003 0.000 1.077 93 L CA 1.677 56.519 54.840 0.002 0.000 0.747 93 L CB -1.010 41.048 42.059 -0.002 0.000 0.896 93 L HN 0.288 nan 8.230 nan 0.000 0.432 94 A N -0.940 121.881 122.820 0.001 0.000 1.902 94 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 94 A C 2.464 180.049 177.584 0.003 0.000 1.181 94 A CA 1.877 53.914 52.037 0.001 0.000 0.623 94 A CB -0.927 18.072 19.000 -0.001 0.000 0.818 94 A HN 0.429 nan 8.150 nan 0.000 0.443 95 A N -0.120 122.703 122.820 0.004 0.000 1.902 95 A HA -0.076 4.241 4.320 -0.005 0.000 0.217 95 A C 2.117 179.706 177.584 0.009 0.000 1.181 95 A CA 1.493 53.534 52.037 0.006 0.000 0.623 95 A CB -0.613 18.392 19.000 0.008 0.000 0.818 95 A HN 0.500 nan 8.150 nan 0.000 0.443 96 I N -0.327 120.250 120.570 0.012 0.000 2.208 96 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 96 I C 2.425 178.549 176.117 0.012 0.000 1.097 96 I CA 1.564 62.873 61.300 0.016 0.000 1.363 96 I CB -0.256 37.756 38.000 0.019 0.000 1.051 96 I HN 0.317 nan 8.210 nan 0.000 0.413 97 K N 0.345 120.750 120.400 0.008 0.000 2.057 97 K HA -0.133 4.184 4.320 -0.005 0.000 0.206 97 K C 2.146 178.749 176.600 0.005 0.000 1.050 97 K CA 1.385 57.675 56.287 0.006 0.000 0.935 97 K CB -0.194 32.307 32.500 0.003 0.000 0.715 97 K HN 0.308 nan 8.250 nan 0.000 0.439 98 M N 0.844 120.446 119.600 0.004 0.000 2.117 98 M HA -0.155 4.322 4.480 -0.005 0.000 0.262 98 M C 2.171 178.473 176.300 0.004 0.000 1.065 98 M CA 1.540 56.842 55.300 0.003 0.000 1.114 98 M CB -0.325 32.276 32.600 0.003 0.000 1.361 98 M HN 0.082 nan 8.290 nan 0.000 0.408 99 L N -0.368 120.859 121.223 0.006 0.000 2.141 99 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 99 L C 2.515 179.389 176.870 0.008 0.000 1.094 99 L CA 0.815 55.659 54.840 0.007 0.000 0.763 99 L CB -0.584 41.482 42.059 0.011 0.000 0.908 99 L HN 0.198 nan 8.230 nan 0.000 0.437 100 K N 0.927 121.333 120.400 0.009 0.000 2.057 100 K HA -0.106 4.211 4.320 -0.005 0.000 0.206 100 K C 2.056 178.659 176.600 0.005 0.000 1.050 100 K CA 1.594 57.886 56.287 0.008 0.000 0.935 100 K CB -0.400 32.105 32.500 0.008 0.000 0.715 100 K HN 0.184 nan 8.250 nan 0.000 0.439 101 A N 0.779 123.601 122.820 0.004 0.000 1.978 101 A HA -0.160 4.157 4.320 -0.005 0.000 0.220 101 A C 1.754 179.339 177.584 0.001 0.000 1.170 101 A CA 1.836 53.874 52.037 0.002 0.000 0.636 101 A CB -0.455 18.546 19.000 0.001 0.000 0.810 101 A HN 0.519 nan 8.150 nan 0.000 0.448 102 E N -1.668 118.533 120.200 0.001 0.000 2.478 102 E HA 0.234 4.581 4.350 -0.005 0.000 0.194 102 E C 1.055 177.655 176.600 -0.001 0.000 1.045 102 E CA 0.248 56.648 56.400 -0.000 0.000 0.868 102 E CB -0.096 29.603 29.700 -0.001 0.000 0.885 102 E HN 0.745 nan 8.360 nan 0.000 0.505 103 G N 1.912 110.712 108.800 0.001 0.000 2.147 103 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.244 103 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.244 103 G C 0.149 175.049 174.900 -0.000 0.000 1.005 103 G CA -0.030 45.071 45.100 0.001 0.000 0.713 103 G HN 0.228 nan 8.290 nan 0.000 0.515 104 I N 2.683 123.253 120.570 0.000 0.000 2.312 104 I HA 0.267 4.434 4.170 -0.005 0.000 0.290 104 I C -1.513 174.608 176.117 0.006 0.000 1.008 104 I CA -2.345 58.953 61.300 -0.003 0.000 1.226 104 I CB 1.442 39.438 38.000 -0.006 0.000 1.371 104 I HN -0.061 nan 8.210 nan 0.000 0.468 105 P HA 0.059 nan 4.420 nan 0.000 0.268 105 P C -0.449 176.877 177.300 0.044 0.000 1.204 105 P CA 0.108 63.227 63.100 0.032 0.000 0.768 105 P CB 0.754 32.472 31.700 0.031 0.000 0.842 106 T N 0.659 115.266 114.554 0.088 0.000 2.916 106 T HA 0.692 5.039 4.350 -0.005 0.000 0.292 106 T C -0.740 174.078 174.700 0.197 0.000 1.064 106 T CA -0.989 61.175 62.100 0.106 0.000 1.011 106 T CB 1.629 70.539 68.868 0.071 0.000 1.152 106 T HN 0.406 nan 8.240 nan 0.000 0.510 107 L N 0.937 122.274 121.223 0.190 0.000 2.409 107 L HA 0.775 5.112 4.340 -0.005 0.000 0.272 107 L C 0.116 177.060 176.870 0.124 0.000 0.980 107 L CA -0.709 54.268 54.840 0.227 0.000 0.826 107 L CB 1.468 43.680 42.059 0.255 0.000 1.268 107 L HN 1.047 nan 8.230 nan 0.000 0.407 108 G N 2.532 111.391 108.800 0.099 0.000 2.365 108 G HA2 0.413 4.370 3.960 -0.005 0.000 0.293 108 G HA3 0.413 4.370 3.960 -0.005 0.000 0.293 108 G C -0.316 174.590 174.900 0.009 0.000 1.128 108 G CA -0.045 45.081 45.100 0.044 0.000 0.971 108 G HN 0.589 nan 8.290 nan 0.000 0.422 109 T N 0.880 115.427 114.554 -0.013 0.000 2.919 109 T HA 0.532 4.879 4.350 -0.005 0.000 0.282 109 T C 0.988 175.556 174.700 -0.219 0.000 1.020 109 T CA 0.845 62.902 62.100 -0.071 0.000 0.994 109 T CB 0.793 69.683 68.868 0.038 0.000 1.180 109 T HN 1.948 nan 8.240 nan 0.000 0.566 110 A N 0.549 123.004 122.820 -0.607 0.000 2.791 110 A HA -0.094 4.223 4.320 -0.005 0.000 0.292 110 A C 0.224 177.537 177.584 -0.450 0.000 1.487 110 A CA 0.632 52.162 52.037 -0.846 0.000 0.760 110 A CB -2.461 16.438 19.000 -0.168 0.000 1.031 110 A HN 0.743 nan 8.150 nan 0.000 0.503 111 V N 0.083 119.669 119.914 -0.547 0.000 2.408 111 V HA 0.357 4.474 4.120 -0.005 0.000 0.267 111 V C 0.872 176.816 176.094 -0.250 0.000 1.047 111 V CA 0.407 62.569 62.300 -0.229 0.000 0.937 111 V CB 0.685 32.412 31.823 -0.161 0.000 0.999 111 V HN 0.497 nan 8.190 nan 0.000 0.472 112 Y N 2.940 123.147 120.300 -0.156 0.000 2.481 112 Y HA 0.539 5.086 4.550 -0.005 0.000 0.247 112 Y C 1.182 177.054 175.900 -0.047 0.000 1.151 112 Y CA 0.014 58.063 58.100 -0.085 0.000 1.238 112 Y CB 1.091 39.512 38.460 -0.065 0.000 1.179 112 Y HN 0.672 nan 8.280 nan 0.000 0.524 113 G N -1.293 107.553 108.800 0.076 0.000 2.667 113 G HA2 0.518 4.475 3.960 -0.005 0.000 0.298 113 G HA3 0.518 4.475 3.960 -0.005 0.000 0.298 113 G C 0.304 175.219 174.900 0.024 0.000 1.377 113 G CA -0.149 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 0.919 123.755 122.820 0.026 0.000 1.877 114 A HA 0.252 4.569 4.320 -0.005 0.000 0.216 114 A C 2.726 180.324 177.584 0.025 0.000 1.186 114 A CA 2.708 54.761 52.037 0.027 0.000 0.620 114 A CB -0.772 18.249 19.000 0.036 0.000 0.822 114 A HN 1.594 nan 8.150 nan 0.000 0.443 115 A N -0.672 122.160 122.820 0.020 0.000 1.902 115 A HA -0.240 4.077 4.320 -0.005 0.000 0.217 115 A C 2.235 179.823 177.584 0.006 0.000 1.181 115 A CA 1.871 53.915 52.037 0.011 0.000 0.623 115 A CB -0.661 18.341 19.000 0.004 0.000 0.818 115 A HN 0.686 nan 8.150 nan 0.000 0.443 116 Q N -0.444 119.360 119.800 0.007 0.000 2.061 116 Q HA -0.158 4.179 4.340 -0.005 0.000 0.204 116 Q C 2.056 178.057 176.000 0.002 0.000 0.984 116 Q CA 2.018 57.823 55.803 0.003 0.000 0.846 116 Q CB -0.610 28.132 28.738 0.007 0.000 0.902 116 Q HN 0.551 nan 8.270 nan 0.000 0.421 117 G N 1.432 110.235 108.800 0.004 0.000 2.418 117 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.217 117 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.217 117 G C 1.377 176.286 174.900 0.016 0.000 1.158 117 G CA 0.901 46.005 45.100 0.006 0.000 0.771 117 G HN 0.412 nan 8.290 nan 0.000 0.545 118 L N 0.598 121.833 121.223 0.019 0.000 2.042 118 L HA 0.044 4.380 4.340 -0.005 0.000 0.210 118 L C 2.674 179.551 176.870 0.012 0.000 1.076 118 L CA 1.410 56.264 54.840 0.024 0.000 0.749 118 L CB -0.491 41.587 42.059 0.031 0.000 0.893 118 L HN 0.222 nan 8.230 nan 0.000 0.432 119 L N -0.520 120.705 121.223 0.003 0.000 2.042 119 L HA -0.233 4.103 4.340 -0.005 0.000 0.210 119 L C 2.734 179.606 176.870 0.003 0.000 1.076 119 L CA 1.596 56.435 54.840 -0.003 0.000 0.749 119 L CB -0.891 41.164 42.059 -0.006 0.000 0.893 119 L HN 0.571 nan 8.230 nan 0.000 0.432 120 S N -0.110 115.595 115.700 0.008 0.000 2.383 120 S HA -0.143 4.324 4.470 -0.005 0.000 0.227 120 S C 2.137 176.748 174.600 0.020 0.000 1.026 120 S CA 0.811 59.019 58.200 0.014 0.000 0.981 120 S CB -0.370 62.841 63.200 0.017 0.000 0.818 120 S HN 0.354 nan 8.310 nan 0.000 0.472 121 A N 2.027 124.860 122.820 0.020 0.000 1.898 121 A HA 0.241 4.557 4.320 -0.005 0.000 0.216 121 A C 2.313 179.904 177.584 0.013 0.000 1.181 121 A CA 1.204 53.252 52.037 0.019 0.000 0.620 121 A CB -0.824 18.187 19.000 0.018 0.000 0.819 121 A HN 0.540 nan 8.150 nan 0.000 0.442 122 L N -0.809 120.420 121.223 0.011 0.000 2.191 122 L HA -0.155 4.182 4.340 -0.005 0.000 0.212 122 L C 2.834 179.706 176.870 0.004 0.000 1.103 122 L CA 0.884 55.728 54.840 0.006 0.000 0.769 122 L CB -0.414 41.644 42.059 -0.002 0.000 0.908 122 L HN 0.441 nan 8.230 nan 0.000 0.438 123 A N -0.742 122.082 122.820 0.006 0.000 2.119 123 A HA 0.250 4.567 4.320 -0.005 0.000 0.216 123 A C 1.803 179.392 177.584 0.009 0.000 1.152 123 A CA 1.127 53.167 52.037 0.006 0.000 0.708 123 A CB -0.143 18.861 19.000 0.007 0.000 0.805 123 A HN 0.510 nan 8.150 nan 0.000 0.460 124 G N -2.592 106.215 108.800 0.012 0.000 2.425 124 G HA2 0.239 4.196 3.960 -0.005 0.000 0.177 124 G HA3 0.239 4.196 3.960 -0.005 0.000 0.177 124 G C 0.390 175.303 174.900 0.022 0.000 0.999 124 G CA -0.034 45.074 45.100 0.013 0.000 0.723 124 G HN 1.354 nan 8.290 nan 0.000 0.491 125 A N 0.698 123.538 122.820 0.032 0.000 2.520 125 A HA 0.562 4.879 4.320 -0.005 0.000 0.245 125 A C 1.093 178.704 177.584 0.044 0.000 1.072 125 A CA 1.328 53.399 52.037 0.058 0.000 0.761 125 A CB 0.414 19.457 19.000 0.071 0.000 1.004 125 A HN 0.520 nan 8.150 nan 0.000 0.499 126 E N 1.165 121.402 120.200 0.063 0.000 2.170 126 E HA -0.017 4.330 4.350 -0.005 0.000 0.191 126 E C -0.758 175.728 176.600 -0.190 0.000 0.981 126 E CA 0.732 57.093 56.400 -0.064 0.000 0.830 126 E CB 0.076 29.744 29.700 -0.055 0.000 0.775 126 E HN 0.751 nan 8.360 nan 0.000 0.470 127 Y N -0.970 119.387 120.300 0.096 0.000 2.536 127 Y HA 0.466 5.013 4.550 -0.005 0.000 0.347 127 Y C -0.702 175.232 175.900 0.057 0.000 1.000 127 Y CA -1.106 57.051 58.100 0.095 0.000 1.051 127 Y CB 2.229 40.771 38.460 0.137 0.000 1.259 127 Y HN -0.341 nan 8.280 nan 0.000 0.468 128 V N 1.945 121.980 119.914 0.203 0.000 2.525 128 V HA 0.740 4.857 4.120 -0.005 0.000 0.299 128 V C -0.735 175.406 176.094 0.078 0.000 1.034 128 V CA -0.968 61.395 62.300 0.104 0.000 0.863 128 V CB 1.542 33.405 31.823 0.067 0.000 0.999 128 V HN 0.852 nan 8.190 nan 0.000 0.423 129 A N 7.459 130.294 122.820 0.025 0.000 2.394 129 A HA 0.802 5.119 4.320 -0.005 0.000 0.333 129 A C -2.556 174.993 177.584 -0.058 0.000 1.397 129 A CA -1.592 50.445 52.037 0.000 0.000 0.884 129 A CB 0.613 19.613 19.000 0.000 0.000 1.147 129 A HN 0.550 nan 8.150 nan 0.000 0.505 130 P HA 0.134 nan 4.420 nan 0.000 0.279 130 P C -1.123 176.136 177.300 -0.069 0.000 1.239 130 P CA -0.079 62.944 63.100 -0.129 0.000 0.789 130 P CB 0.696 32.350 31.700 -0.076 0.000 0.933 131 Y N 1.981 122.041 120.300 -0.401 0.000 2.714 131 Y HA 0.029 4.576 4.550 -0.005 0.000 0.333 131 Y C 1.908 177.546 175.900 -0.437 0.000 1.220 131 Y CA -0.989 56.831 58.100 -0.467 0.000 1.513 131 Y CB -0.902 37.187 38.460 -0.619 0.000 1.435 131 Y HN 0.083 nan 8.280 nan 0.000 0.489 132 V N 1.577 121.331 119.914 -0.267 0.000 2.231 132 V HA -0.413 3.704 4.120 -0.005 0.000 0.250 132 V C 2.401 178.381 176.094 -0.189 0.000 1.058 132 V CA 2.463 64.619 62.300 -0.241 0.000 1.022 132 V CB -0.288 31.340 31.823 -0.324 0.000 0.640 132 V HN 0.716 nan 8.190 nan 0.000 0.445 133 N N -0.195 118.357 118.700 -0.246 0.000 2.244 133 N HA -0.173 4.564 4.740 -0.005 0.000 0.183 133 N C 2.077 177.537 175.510 -0.084 0.000 1.016 133 N CA 1.225 54.196 53.050 -0.132 0.000 0.866 133 N CB 0.007 38.417 38.487 -0.129 0.000 0.980 133 N HN 0.486 nan 8.380 nan 0.000 0.430 134 R N 0.334 120.770 120.500 -0.106 0.000 2.092 134 R HA -0.006 4.331 4.340 -0.005 0.000 0.231 134 R C 2.326 178.654 176.300 0.046 0.000 1.119 134 R CA 0.839 56.935 56.100 -0.006 0.000 0.970 134 R CB -0.187 30.132 30.300 0.032 0.000 0.864 134 R HN 0.316 nan 8.270 nan 0.000 0.440 135 I N 0.908 121.454 120.570 -0.040 0.000 2.252 135 I HA -0.255 3.912 4.170 -0.005 0.000 0.245 135 I C 1.703 177.841 176.117 0.035 0.000 1.102 135 I CA 1.215 62.530 61.300 0.025 0.000 1.385 135 I CB -0.281 37.698 38.000 -0.035 0.000 1.064 135 I HN 0.060 nan 8.210 nan 0.000 0.414 136 D N 1.054 121.457 120.400 0.005 0.000 2.097 136 D HA -0.140 4.497 4.640 -0.005 0.000 0.195 136 D C 2.260 178.575 176.300 0.025 0.000 0.989 136 D CA 1.605 55.614 54.000 0.015 0.000 0.827 136 D CB -0.139 40.665 40.800 0.007 0.000 0.966 136 D HN 0.321 nan 8.370 nan 0.000 0.456 137 A N 0.419 123.254 122.820 0.025 0.000 1.972 137 A HA -0.164 4.153 4.320 -0.005 0.000 0.219 137 A C 1.780 179.389 177.584 0.043 0.000 1.169 137 A CA 1.124 53.179 52.037 0.030 0.000 0.635 137 A CB -0.430 18.587 19.000 0.027 0.000 0.810 137 A HN 0.242 nan 8.150 nan 0.000 0.446 138 Q N -1.334 118.504 119.800 0.064 0.000 2.228 138 Q HA 0.324 4.660 4.340 -0.005 0.000 0.211 138 Q C 0.857 176.888 176.000 0.051 0.000 0.890 138 Q CA 0.244 56.086 55.803 0.066 0.000 0.953 138 Q CB 0.051 28.852 28.738 0.106 0.000 1.053 138 Q HN 0.830 nan 8.270 nan 0.000 0.471 139 G N -0.327 108.497 108.800 0.041 0.000 2.157 139 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.248 139 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.248 139 G C 0.349 175.270 174.900 0.034 0.000 0.979 139 G CA -0.185 44.934 45.100 0.033 0.000 0.650 139 G HN 0.561 nan 8.290 nan 0.000 0.529 140 G N -0.893 107.932 108.800 0.042 0.000 2.890 140 G HA2 0.660 4.617 3.960 -0.005 0.000 0.189 140 G HA3 0.660 4.617 3.960 -0.005 0.000 0.189 140 G C 0.007 174.926 174.900 0.031 0.000 1.342 140 G CA 0.620 45.743 45.100 0.039 0.000 1.026 140 G HN 1.312 nan 8.290 nan 0.000 0.579 141 S N -1.118 114.599 115.700 0.029 0.000 2.664 141 S HA 0.474 4.941 4.470 -0.005 0.000 0.262 141 S C 1.208 175.820 174.600 0.020 0.000 1.229 141 S CA 0.287 58.502 58.200 0.025 0.000 1.151 141 S CB 0.660 63.875 63.200 0.026 0.000 1.054 141 S HN 0.969 nan 8.310 nan 0.000 0.483 142 G N 4.528 113.335 108.800 0.011 0.000 2.442 142 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.219 142 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.219 142 G C 1.270 176.179 174.900 0.015 0.000 1.141 142 G CA 0.864 45.960 45.100 -0.006 0.000 0.763 142 G HN 0.680 nan 8.290 nan 0.000 0.554 143 I N 0.679 121.268 120.570 0.032 0.000 2.252 143 I HA -0.126 4.041 4.170 -0.005 0.000 0.245 143 I C 2.638 178.777 176.117 0.038 0.000 1.102 143 I CA 1.185 62.511 61.300 0.043 0.000 1.385 143 I CB -1.120 36.907 38.000 0.045 0.000 1.064 143 I HN 0.227 nan 8.210 nan 0.000 0.414 144 Q N 0.983 120.803 119.800 0.033 0.000 2.119 144 Q HA -0.137 4.200 4.340 -0.005 0.000 0.201 144 Q C 2.155 178.177 176.000 0.036 0.000 0.972 144 Q CA 2.142 57.965 55.803 0.034 0.000 0.847 144 Q CB -0.364 28.392 28.738 0.030 0.000 0.903 144 Q HN 0.433 nan 8.270 nan 0.000 0.433 145 T N -0.461 114.111 114.554 0.030 0.000 2.746 145 T HA -0.104 4.243 4.350 -0.005 0.000 0.267 145 T C 1.750 176.472 174.700 0.036 0.000 1.039 145 T CA 1.400 63.517 62.100 0.027 0.000 1.142 145 T CB -0.349 68.526 68.868 0.010 0.000 0.866 145 T HN 0.097 nan 8.240 nan 0.000 0.444 146 V N 1.524 121.461 119.914 0.039 0.000 2.343 146 V HA -0.182 3.935 4.120 -0.005 0.000 0.247 146 V C 2.784 178.930 176.094 0.087 0.000 1.051 146 V CA 1.977 64.312 62.300 0.060 0.000 1.036 146 V CB -1.078 30.782 31.823 0.060 0.000 0.654 146 V HN 0.532 nan 8.190 nan 0.000 0.451 147 T N -0.348 114.249 114.554 0.071 0.000 2.708 147 T HA -0.192 4.155 4.350 -0.005 0.000 0.266 147 T C 1.661 176.420 174.700 0.098 0.000 1.037 147 T CA 1.748 63.898 62.100 0.084 0.000 1.146 147 T CB -0.376 68.525 68.868 0.057 0.000 0.865 147 T HN 0.466 nan 8.240 nan 0.000 0.435 148 D N 0.922 121.365 120.400 0.071 0.000 2.097 148 D HA -0.044 4.593 4.640 -0.005 0.000 0.195 148 D C 2.054 178.394 176.300 0.067 0.000 0.989 148 D CA 0.573 54.610 54.000 0.062 0.000 0.827 148 D CB -0.555 40.274 40.800 0.048 0.000 0.966 148 D HN 0.170 nan 8.370 nan 0.000 0.456 149 L N 0.621 121.887 121.223 0.072 0.000 2.012 149 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 149 L C 2.221 179.137 176.870 0.076 0.000 1.073 149 L CA 1.868 56.749 54.840 0.068 0.000 0.748 149 L CB -0.791 41.307 42.059 0.064 0.000 0.891 149 L HN 0.189 nan 8.230 nan 0.000 0.431 150 H N -1.093 117.993 119.070 0.027 0.000 2.352 150 H HA -0.149 4.404 4.556 -0.005 0.000 0.299 150 H C 1.954 177.287 175.328 0.008 0.000 1.097 150 H CA 1.813 57.875 56.048 0.022 0.000 1.311 150 H CB 0.348 30.125 29.762 0.025 0.000 1.377 150 H HN 0.451 nan 8.280 nan 0.000 0.504 151 Q N 0.663 120.459 119.800 -0.006 0.000 2.084 151 Q HA -0.100 4.237 4.340 -0.005 0.000 0.202 151 Q C 2.879 178.810 176.000 -0.115 0.000 0.978 151 Q CA 0.746 56.509 55.803 -0.066 0.000 0.844 151 Q CB -0.378 28.367 28.738 0.011 0.000 0.898 151 Q HN 0.526 nan 8.270 nan 0.000 0.426 152 L N 0.076 121.279 121.223 -0.033 0.000 2.046 152 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 152 L C 2.436 179.295 176.870 -0.018 0.000 1.077 152 L CA 0.922 55.787 54.840 0.042 0.000 0.747 152 L CB -0.544 41.584 42.059 0.114 0.000 0.896 152 L HN 0.189 nan 8.230 nan 0.000 0.432 153 L N -0.228 120.954 121.223 -0.068 0.000 2.056 153 L HA -0.218 4.119 4.340 -0.005 0.000 0.207 153 L C 2.703 179.477 176.870 -0.160 0.000 1.078 153 L CA 1.257 56.047 54.840 -0.084 0.000 0.749 153 L CB -0.604 41.406 42.059 -0.083 0.000 0.901 153 L HN 0.292 nan 8.230 nan 0.000 0.433 154 K N 1.114 121.348 120.400 -0.277 0.000 2.074 154 K HA -0.220 4.097 4.320 -0.005 0.000 0.209 154 K C 2.121 178.593 176.600 -0.213 0.000 1.048 154 K CA 2.075 58.201 56.287 -0.268 0.000 0.926 154 K CB -0.031 32.272 32.500 -0.329 0.000 0.713 154 K HN 0.391 nan 8.250 nan 0.000 0.444 155 M N -2.894 116.527 119.600 -0.299 0.000 2.492 155 M HA 0.087 4.564 4.480 -0.005 0.000 0.255 155 M C 0.549 176.593 176.300 -0.427 0.000 1.139 155 M CA 1.015 56.080 55.300 -0.391 0.000 1.096 155 M CB 0.073 32.370 32.600 -0.505 0.000 1.360 155 M HN 0.091 nan 8.290 nan 0.000 0.480 156 H N 0.424 119.468 119.070 -0.044 0.000 3.046 156 H HA 0.570 5.123 4.556 -0.005 0.000 0.262 156 H C 0.198 175.507 175.328 -0.032 0.000 1.044 156 H CA 0.213 56.242 56.048 -0.032 0.000 1.209 156 H CB 1.028 30.774 29.762 -0.026 0.000 1.507 156 H HN 0.483 nan 8.280 nan 0.000 0.507 157 A N 0.680 123.523 122.820 0.038 0.000 3.464 157 A HA 0.271 4.588 4.320 -0.005 0.000 0.243 157 A C -2.202 175.365 177.584 -0.029 0.000 1.100 157 A CA -0.853 51.191 52.037 0.011 0.000 0.957 157 A CB 0.222 19.233 19.000 0.019 0.000 1.340 157 A HN -0.036 nan 8.150 nan 0.000 0.645 158 P HA -0.248 nan 4.420 nan 0.000 0.218 158 P C 1.329 178.603 177.300 -0.045 0.000 1.152 158 P CA 1.558 64.626 63.100 -0.053 0.000 0.857 158 P CB 0.243 31.918 31.700 -0.042 0.000 0.787 159 Q N -1.578 118.200 119.800 -0.038 0.000 2.425 159 Q HA 0.188 4.525 4.340 -0.005 0.000 0.204 159 Q C 0.738 176.697 176.000 -0.068 0.000 0.933 159 Q CA -0.142 55.634 55.803 -0.044 0.000 0.939 159 Q CB 0.020 28.737 28.738 -0.036 0.000 1.044 159 Q HN 0.177 nan 8.270 nan 0.000 0.513 160 A N 1.435 124.219 122.820 -0.060 0.000 2.340 160 A HA 0.369 4.686 4.320 -0.005 0.000 0.268 160 A C -0.351 177.191 177.584 -0.070 0.000 1.100 160 A CA -0.142 51.851 52.037 -0.074 0.000 0.803 160 A CB 0.514 19.494 19.000 -0.032 0.000 1.043 160 A HN 0.036 nan 8.150 nan 0.000 0.488 161 K N 0.728 121.067 120.400 -0.101 0.000 2.316 161 K HA 0.549 4.866 4.320 -0.005 0.000 0.251 161 K C -1.271 175.395 176.600 0.109 0.000 0.934 161 K CA -0.738 55.542 56.287 -0.012 0.000 0.802 161 K CB 2.342 34.789 32.500 -0.089 0.000 1.171 161 K HN 0.394 nan 8.250 nan 0.000 0.426 162 V N 3.541 123.557 119.914 0.170 0.000 2.498 162 V HA 0.204 4.321 4.120 -0.005 0.000 0.279 162 V C -0.235 175.986 176.094 0.212 0.000 1.048 162 V CA -0.543 61.865 62.300 0.181 0.000 0.967 162 V CB 0.945 32.883 31.823 0.191 0.000 0.988 162 V HN 0.593 nan 8.190 nan 0.000 0.473 163 L N 5.511 126.847 121.223 0.189 0.000 2.356 163 L HA 0.688 5.025 4.340 -0.005 0.000 0.264 163 L C 0.597 177.517 176.870 0.083 0.000 1.029 163 L CA -0.460 54.463 54.840 0.139 0.000 0.897 163 L CB 0.654 42.720 42.059 0.012 0.000 1.256 163 L HN 0.751 nan 8.230 nan 0.000 0.444 164 A N 3.804 126.710 122.820 0.142 0.000 2.520 164 A HA 0.652 4.969 4.320 -0.005 0.000 0.245 164 A C 0.186 177.865 177.584 0.159 0.000 1.072 164 A CA 0.572 52.709 52.037 0.167 0.000 0.761 164 A CB 0.338 19.534 19.000 0.326 0.000 1.004 164 A HN 0.879 nan 8.150 nan 0.000 0.499 165 A N 1.664 124.392 122.820 -0.152 0.000 2.564 165 A HA 0.842 5.159 4.320 -0.005 0.000 0.288 165 A C 0.214 177.293 177.584 -0.842 0.000 1.164 165 A CA 0.118 51.955 52.037 -0.333 0.000 0.712 165 A CB 0.689 19.596 19.000 -0.154 0.000 1.303 165 A HN 2.557 nan 8.150 nan 0.000 0.418 166 S N -1.175 114.095 115.700 -0.717 0.000 3.723 166 S HA -0.080 4.387 4.470 -0.005 0.000 0.621 166 S C -0.957 173.153 174.600 -0.817 0.000 0.618 166 S CA 0.574 58.393 58.200 -0.634 0.000 1.427 166 S CB -1.691 61.184 63.200 -0.543 0.000 0.882 166 S HN 1.275 nan 8.310 nan 0.000 0.913 167 F N 3.920 123.817 119.950 -0.089 0.000 2.565 167 F HA 0.628 5.152 4.527 -0.005 0.000 0.313 167 F C 0.982 176.749 175.800 -0.056 0.000 1.091 167 F CA -0.928 57.036 58.000 -0.061 0.000 0.915 167 F CB 1.655 40.623 39.000 -0.053 0.000 1.208 167 F HN 0.181 nan 8.300 nan 0.000 0.453 168 K N 0.162 120.653 120.400 0.152 0.000 2.435 168 K HA 0.198 4.515 4.320 -0.005 0.000 0.199 168 K C 0.049 176.690 176.600 0.068 0.000 1.153 168 K CA 0.424 56.755 56.287 0.073 0.000 0.974 168 K CB 1.303 33.824 32.500 0.035 0.000 0.997 168 K HN 0.652 nan 8.250 nan 0.000 0.547 169 T N 0.133 114.745 114.554 0.096 0.000 2.923 169 T HA 0.324 4.671 4.350 -0.005 0.000 0.311 169 T C -2.510 172.205 174.700 0.025 0.000 1.183 169 T CA -1.752 60.378 62.100 0.049 0.000 1.020 169 T CB 1.849 70.742 68.868 0.042 0.000 1.165 169 T HN -0.287 nan 8.240 nan 0.000 0.482 170 P HA -0.063 nan 4.420 nan 0.000 0.217 170 P C 1.454 178.730 177.300 -0.039 0.000 1.148 170 P CA 0.676 63.744 63.100 -0.053 0.000 0.828 170 P CB 0.194 31.883 31.700 -0.019 0.000 0.783 171 R N 0.316 120.820 120.500 0.007 0.000 2.091 171 R HA -0.168 4.169 4.340 -0.005 0.000 0.238 171 R C 2.193 178.510 176.300 0.029 0.000 1.136 171 R CA 1.790 57.902 56.100 0.020 0.000 0.959 171 R CB -1.142 29.178 30.300 0.033 0.000 0.856 171 R HN 0.235 nan 8.270 nan 0.000 0.437 172 Q N -0.843 118.999 119.800 0.071 0.000 2.084 172 Q HA -0.084 4.253 4.340 -0.005 0.000 0.202 172 Q C 2.117 178.184 176.000 0.112 0.000 0.978 172 Q CA 1.732 57.636 55.803 0.167 0.000 0.844 172 Q CB -0.214 28.736 28.738 0.352 0.000 0.898 172 Q HN 0.474 nan 8.270 nan 0.000 0.426 173 A N 0.884 123.586 122.820 -0.196 0.000 1.902 173 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 173 A C 2.060 179.532 177.584 -0.187 0.000 1.181 173 A CA 1.217 52.946 52.037 -0.513 0.000 0.623 173 A CB -0.673 17.885 19.000 -0.736 0.000 0.818 173 A HN 0.364 nan 8.150 nan 0.000 0.443 174 L N 0.251 121.411 121.223 -0.105 0.000 2.012 174 L HA -0.196 4.141 4.340 -0.005 0.000 0.210 174 L C 1.618 178.475 176.870 -0.021 0.000 1.073 174 L CA 2.667 57.478 54.840 -0.048 0.000 0.748 174 L CB -0.738 41.310 42.059 -0.018 0.000 0.891 174 L HN 0.349 nan 8.230 nan 0.000 0.431 175 D N -0.928 119.475 120.400 0.004 0.000 2.178 175 D HA -0.177 4.460 4.640 -0.005 0.000 0.201 175 D C 2.296 178.610 176.300 0.023 0.000 0.980 175 D CA 1.605 55.617 54.000 0.020 0.000 0.842 175 D CB -0.396 40.428 40.800 0.040 0.000 0.948 175 D HN 0.474 nan 8.370 nan 0.000 0.472 176 C N 0.342 119.671 119.300 0.048 0.000 2.440 176 C HA -0.017 4.440 4.460 -0.005 0.000 0.278 176 C C 2.891 177.879 174.990 -0.003 0.000 1.295 176 C CA 0.097 59.151 59.018 0.061 0.000 1.738 176 C CB -0.971 26.870 27.740 0.167 0.000 1.987 176 C HN 0.348 nan 8.230 nan 0.000 0.492 177 L N 0.138 121.347 121.223 -0.022 0.000 2.093 177 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 177 L C 2.430 179.268 176.870 -0.054 0.000 1.085 177 L CA 1.259 56.075 54.840 -0.041 0.000 0.755 177 L CB -0.521 41.513 42.059 -0.041 0.000 0.904 177 L HN 0.363 nan 8.230 nan 0.000 0.435 178 L N -0.389 120.810 121.223 -0.039 0.000 2.201 178 L HA -0.121 4.216 4.340 -0.005 0.000 0.212 178 L C 2.607 179.443 176.870 -0.058 0.000 1.105 178 L CA 0.746 55.563 54.840 -0.037 0.000 0.775 178 L CB -0.535 41.513 42.059 -0.019 0.000 0.913 178 L HN 0.224 nan 8.230 nan 0.000 0.440 179 A N -0.536 122.240 122.820 -0.072 0.000 2.206 179 A HA 0.216 4.533 4.320 -0.005 0.000 0.211 179 A C 1.773 179.173 177.584 -0.305 0.000 1.158 179 A CA 0.923 52.897 52.037 -0.106 0.000 0.761 179 A CB -0.358 18.610 19.000 -0.054 0.000 0.801 179 A HN 0.519 nan 8.150 nan 0.000 0.473 180 G N -2.262 106.349 108.800 -0.314 0.000 2.159 180 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.227 180 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.227 180 G C 0.217 174.810 174.900 -0.512 0.000 0.986 180 G CA -0.198 44.605 45.100 -0.495 0.000 0.651 180 G HN 0.589 nan 8.290 nan 0.000 0.523 181 C N 1.281 120.411 119.300 -0.284 0.000 2.538 181 C HA 0.294 4.751 4.460 -0.005 0.000 0.408 181 C C 1.907 176.915 174.990 0.030 0.000 1.421 181 C CA 0.717 59.704 59.018 -0.052 0.000 1.642 181 C CB 0.386 28.146 27.740 0.034 0.000 2.553 181 C HN 0.616 nan 8.230 nan 0.000 0.604 182 E N 1.101 121.371 120.200 0.118 0.000 2.274 182 E HA -0.022 4.325 4.350 -0.005 0.000 0.194 182 E C 0.925 177.624 176.600 0.164 0.000 0.996 182 E CA 0.812 57.291 56.400 0.132 0.000 0.840 182 E CB 0.057 29.844 29.700 0.145 0.000 0.772 182 E HN 0.848 nan 8.360 nan 0.000 0.491 183 S N -0.926 114.895 115.700 0.201 0.000 2.607 183 S HA 0.692 5.159 4.470 -0.005 0.000 0.273 183 S C -0.815 173.905 174.600 0.201 0.000 1.148 183 S CA -1.045 57.306 58.200 0.250 0.000 0.833 183 S CB 1.757 65.227 63.200 0.451 0.000 1.130 183 S HN 0.087 nan 8.310 nan 0.000 0.470 184 I N 0.491 121.184 120.570 0.205 0.000 2.842 184 I HA 0.601 4.768 4.170 -0.005 0.000 0.297 184 I C -1.670 174.558 176.117 0.186 0.000 1.380 184 I CA -0.043 61.362 61.300 0.174 0.000 1.018 184 I CB 2.321 40.367 38.000 0.077 0.000 1.311 184 I HN 0.881 nan 8.210 nan 0.000 0.439 185 T N 7.192 121.860 114.554 0.190 0.000 2.841 185 T HA 0.657 5.004 4.350 -0.005 0.000 0.285 185 T C -1.182 173.614 174.700 0.161 0.000 0.991 185 T CA -0.425 61.752 62.100 0.128 0.000 0.966 185 T CB 0.684 69.548 68.868 -0.007 0.000 0.962 185 T HN 0.404 nan 8.240 nan 0.000 0.438 186 L N 7.469 128.712 121.223 0.033 0.000 2.334 186 L HA 0.603 4.940 4.340 -0.005 0.000 0.276 186 L C -2.024 174.835 176.870 -0.019 0.000 1.014 186 L CA -2.470 52.372 54.840 0.003 0.000 0.815 186 L CB 2.103 44.063 42.059 -0.165 0.000 1.268 186 L HN 0.465 nan 8.230 nan 0.000 0.428 187 P HA 0.140 nan 4.420 nan 0.000 0.274 187 P C 0.729 177.999 177.300 -0.051 0.000 1.237 187 P CA -0.475 62.617 63.100 -0.013 0.000 0.793 187 P CB 1.276 32.982 31.700 0.009 0.000 0.977 188 L N 0.725 121.917 121.223 -0.052 0.000 2.042 188 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 188 L C 2.221 179.065 176.870 -0.043 0.000 1.076 188 L CA 2.159 56.963 54.840 -0.059 0.000 0.749 188 L CB -1.136 40.903 42.059 -0.034 0.000 0.893 188 L HN 0.433 nan 8.230 nan 0.000 0.432 189 D N 0.006 120.389 120.400 -0.028 0.000 2.117 189 D HA -0.149 4.488 4.640 -0.005 0.000 0.197 189 D C 2.072 178.354 176.300 -0.030 0.000 0.987 189 D CA 1.157 55.144 54.000 -0.022 0.000 0.829 189 D CB -0.819 39.972 40.800 -0.016 0.000 0.961 189 D HN 0.165 nan 8.370 nan 0.000 0.460 190 V N 1.191 121.086 119.914 -0.032 0.000 2.427 190 V HA -0.154 3.962 4.120 -0.005 0.000 0.248 190 V C 2.821 178.874 176.094 -0.068 0.000 1.051 190 V CA 1.696 63.969 62.300 -0.046 0.000 1.048 190 V CB -0.961 30.841 31.823 -0.036 0.000 0.666 190 V HN 0.400 nan 8.190 nan 0.000 0.456 191 A N -0.789 121.972 122.820 -0.098 0.000 1.902 191 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 191 A C 2.199 179.829 177.584 0.078 0.000 1.181 191 A CA 1.617 53.572 52.037 -0.137 0.000 0.623 191 A CB -0.449 18.313 19.000 -0.396 0.000 0.818 191 A HN 0.509 nan 8.150 nan 0.000 0.443 192 Q N -0.350 119.483 119.800 0.055 0.000 2.084 192 Q HA -0.199 4.138 4.340 -0.005 0.000 0.202 192 Q C 2.148 178.144 176.000 -0.007 0.000 0.978 192 Q CA 1.807 57.661 55.803 0.086 0.000 0.844 192 Q CB -0.449 28.311 28.738 0.036 0.000 0.898 192 Q HN 0.839 nan 8.270 nan 0.000 0.426 193 Q N -0.137 119.626 119.800 -0.061 0.000 2.170 193 Q HA -0.049 4.288 4.340 -0.005 0.000 0.203 193 Q C 1.927 177.769 176.000 -0.265 0.000 0.976 193 Q CA 0.922 56.628 55.803 -0.162 0.000 0.858 193 Q CB -0.130 28.537 28.738 -0.118 0.000 0.907 193 Q HN 0.302 nan 8.270 nan 0.000 0.433 194 M N 0.632 120.177 119.600 -0.092 0.000 2.460 194 M HA -0.057 4.420 4.480 -0.005 0.000 0.263 194 M C 1.304 177.659 176.300 0.092 0.000 1.071 194 M CA 1.127 56.434 55.300 0.013 0.000 1.096 194 M CB 0.296 32.953 32.600 0.095 0.000 1.408 194 M HN 0.305 nan 8.290 nan 0.000 0.463 195 I N -4.092 116.480 120.570 0.004 0.000 4.147 195 I HA 0.329 4.496 4.170 -0.005 0.000 0.329 195 I C 0.183 176.285 176.117 -0.026 0.000 1.424 195 I CA -0.530 60.811 61.300 0.069 0.000 1.127 195 I CB 0.593 38.575 38.000 -0.029 0.000 1.128 195 I HN -0.065 nan 8.210 nan 0.000 0.417 196 S N 1.031 116.539 115.700 -0.320 0.000 2.659 196 S HA 0.655 5.122 4.470 -0.005 0.000 0.312 196 S C -1.436 172.861 174.600 -0.504 0.000 1.114 196 S CA -0.201 57.850 58.200 -0.248 0.000 1.063 196 S CB 0.633 63.735 63.200 -0.162 0.000 0.996 196 S HN 0.287 nan 8.310 nan 0.000 0.478 197 Y N 4.078 124.374 120.300 -0.005 0.000 2.386 197 Y HA 0.392 4.939 4.550 -0.006 0.000 0.334 197 Y C -2.061 173.833 175.900 -0.010 0.000 1.002 197 Y CA -1.886 56.210 58.100 -0.007 0.000 1.068 197 Y CB 1.665 40.120 38.460 -0.008 0.000 1.203 197 Y HN 0.387 nan 8.280 nan 0.000 0.443 198 P HA -0.219 nan 4.420 nan 0.000 0.216 198 P C 1.265 178.601 177.300 0.060 0.000 1.150 198 P CA 2.403 65.541 63.100 0.064 0.000 0.837 198 P CB 0.317 32.042 31.700 0.042 0.000 0.786 199 A N -0.782 122.085 122.820 0.079 0.000 1.930 199 A HA -0.139 4.177 4.320 -0.005 0.000 0.217 199 A C 2.301 179.892 177.584 0.011 0.000 1.175 199 A CA 1.661 53.715 52.037 0.029 0.000 0.627 199 A CB -1.608 17.401 19.000 0.015 0.000 0.815 199 A HN 0.029 nan 8.150 nan 0.000 0.443 200 V N 0.644 120.589 119.914 0.053 0.000 2.307 200 V HA -0.215 3.902 4.120 -0.005 0.000 0.245 200 V C 2.114 178.226 176.094 0.030 0.000 1.045 200 V CA 2.198 64.519 62.300 0.034 0.000 1.024 200 V CB -0.802 31.072 31.823 0.084 0.000 0.651 200 V HN 0.486 nan 8.190 nan 0.000 0.449 201 D N 0.618 121.046 120.400 0.046 0.000 2.144 201 D HA -0.130 4.507 4.640 -0.005 0.000 0.199 201 D C 2.198 178.497 176.300 -0.002 0.000 0.984 201 D CA 1.631 55.647 54.000 0.026 0.000 0.834 201 D CB -0.305 40.511 40.800 0.027 0.000 0.955 201 D HN 0.451 nan 8.370 nan 0.000 0.465 202 A N 0.948 123.760 122.820 -0.014 0.000 1.930 202 A HA 0.009 4.326 4.320 -0.005 0.000 0.217 202 A C 2.306 179.833 177.584 -0.096 0.000 1.175 202 A CA 1.996 54.008 52.037 -0.042 0.000 0.627 202 A CB -0.580 18.397 19.000 -0.037 0.000 0.815 202 A HN 0.235 nan 8.150 nan 0.000 0.443 203 A N -0.517 122.228 122.820 -0.125 0.000 1.873 203 A HA 0.014 4.331 4.320 -0.005 0.000 0.215 203 A C 2.202 179.591 177.584 -0.325 0.000 1.186 203 A CA 1.709 53.579 52.037 -0.278 0.000 0.616 203 A CB -0.983 17.879 19.000 -0.231 0.000 0.823 203 A HN 0.385 nan 8.150 nan 0.000 0.442 204 V N 0.008 119.880 119.914 -0.071 0.000 2.392 204 V HA -0.263 3.854 4.120 -0.005 0.000 0.249 204 V C 3.020 179.153 176.094 0.065 0.000 1.059 204 V CA 1.942 64.297 62.300 0.093 0.000 1.051 204 V CB -1.201 30.677 31.823 0.091 0.000 0.658 204 V HN 0.616 nan 8.190 nan 0.000 0.455 205 A N 0.064 122.886 122.820 0.003 0.000 1.930 205 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 205 A C 2.221 179.813 177.584 0.014 0.000 1.175 205 A CA 2.118 54.165 52.037 0.017 0.000 0.627 205 A CB -0.444 18.556 19.000 0.001 0.000 0.815 205 A HN 0.469 nan 8.150 nan 0.000 0.443 206 K N -0.233 120.126 120.400 -0.069 0.000 2.057 206 K HA -0.038 4.279 4.320 -0.005 0.000 0.207 206 K C 1.518 178.131 176.600 0.021 0.000 1.049 206 K CA 1.622 57.858 56.287 -0.085 0.000 0.931 206 K CB -0.750 31.617 32.500 -0.221 0.000 0.714 206 K HN 0.489 nan 8.250 nan 0.000 0.440 207 F N 1.083 121.065 119.950 0.053 0.000 2.126 207 F HA -0.181 4.343 4.527 -0.005 0.000 0.299 207 F C 2.151 178.025 175.800 0.124 0.000 1.096 207 F CA 1.289 59.336 58.000 0.078 0.000 1.255 207 F CB -0.054 38.960 39.000 0.023 0.000 0.997 207 F HN 0.188 nan 8.300 nan 0.000 0.479 208 E N -0.043 120.322 120.200 0.275 0.000 2.077 208 E HA -0.250 4.097 4.350 -0.005 0.000 0.193 208 E C 2.087 178.830 176.600 0.237 0.000 0.989 208 E CA 1.192 57.722 56.400 0.217 0.000 0.800 208 E CB -0.226 29.550 29.700 0.128 0.000 0.746 208 E HN 0.536 nan 8.360 nan 0.000 0.452 209 Q N 0.534 120.436 119.800 0.170 0.000 2.050 209 Q HA -0.175 4.162 4.340 -0.005 0.000 0.202 209 Q C 1.750 177.838 176.000 0.147 0.000 0.980 209 Q CA 1.398 57.278 55.803 0.128 0.000 0.840 209 Q CB 0.081 28.863 28.738 0.072 0.000 0.898 209 Q HN 0.212 nan 8.270 nan 0.000 0.424 210 D N -0.375 120.135 120.400 0.185 0.000 2.117 210 D HA -0.175 4.461 4.640 -0.005 0.000 0.198 210 D C 1.300 177.724 176.300 0.207 0.000 0.982 210 D CA 0.660 54.761 54.000 0.169 0.000 0.828 210 D CB -0.348 40.578 40.800 0.210 0.000 0.967 210 D HN 0.383 nan 8.370 nan 0.000 0.464 211 W N 1.441 122.823 121.300 0.137 0.000 2.355 211 W HA -0.180 4.478 4.660 -0.005 0.000 0.309 211 W C 2.006 178.627 176.519 0.170 0.000 1.206 211 W CA 0.909 58.382 57.345 0.213 0.000 1.284 211 W CB -0.024 29.566 29.460 0.217 0.000 1.145 211 W HN -0.021 nan 8.180 nan 0.000 0.502 212 Q N -0.007 119.981 119.800 0.313 0.000 2.061 212 Q HA -0.145 4.191 4.340 -0.005 0.000 0.204 212 Q C 2.403 178.416 176.000 0.023 0.000 0.984 212 Q CA 2.213 58.118 55.803 0.170 0.000 0.846 212 Q CB -1.279 27.549 28.738 0.150 0.000 0.902 212 Q HN 0.400 nan 8.270 nan 0.000 0.421 213 G N -0.061 108.736 108.800 -0.005 0.000 2.432 213 G HA2 -0.156 3.800 3.960 -0.005 0.000 0.219 213 G HA3 -0.156 3.800 3.960 -0.005 0.000 0.219 213 G C 1.401 176.180 174.900 -0.203 0.000 1.135 213 G CA 1.145 46.200 45.100 -0.075 0.000 0.767 213 G HN 0.467 nan 8.290 nan 0.000 0.550 214 A N -0.410 122.186 122.820 -0.375 0.000 1.997 214 A HA 0.497 4.814 4.320 -0.005 0.000 0.212 214 A C 1.707 178.699 177.584 -0.987 0.000 1.178 214 A CA 0.535 52.113 52.037 -0.765 0.000 0.698 214 A CB 0.025 18.343 19.000 -1.137 0.000 0.842 214 A HN 0.307 nan 8.150 nan 0.000 0.458 215 F N -1.284 118.471 119.950 -0.325 0.000 2.706 215 F HA 0.383 4.910 4.527 -0.001 0.000 0.313 215 F C 1.669 177.384 175.800 -0.143 0.000 1.096 215 F CA 0.397 58.216 58.000 -0.302 0.000 1.219 215 F CB 0.646 39.314 39.000 -0.553 0.000 1.051 215 F HN 0.303 nan 8.300 nan 0.000 0.568 216 G N 2.046 110.858 108.800 0.020 0.000 2.168 216 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.257 216 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.257 216 G C 0.153 175.112 174.900 0.098 0.000 0.997 216 G CA 0.515 45.644 45.100 0.048 0.000 0.708 216 G HN 0.567 nan 8.290 nan 0.000 0.520 217 R N -3.129 117.470 120.500 0.165 0.000 2.733 217 R HA 0.714 5.051 4.340 -0.005 0.000 0.272 217 R C 0.690 177.194 176.300 0.340 0.000 1.029 217 R CA -0.154 56.068 56.100 0.204 0.000 0.888 217 R CB 0.210 30.625 30.300 0.191 0.000 1.251 217 R HN 0.362 nan 8.270 nan 0.000 0.464 218 T N -2.628 112.084 114.554 0.265 0.000 3.040 218 T HA 0.117 4.464 4.350 -0.005 0.000 0.250 218 T C 0.616 175.406 174.700 0.150 0.000 1.058 218 T CA 0.199 62.452 62.100 0.255 0.000 0.988 218 T CB -0.066 68.880 68.868 0.131 0.000 0.993 218 T HN 0.587 nan 8.240 nan 0.000 0.519 219 S N 0.718 116.525 115.700 0.179 0.000 2.646 219 S HA 0.655 5.122 4.470 -0.005 0.000 0.276 219 S C 0.272 174.967 174.600 0.158 0.000 1.222 219 S CA -1.020 57.226 58.200 0.077 0.000 1.014 219 S CB 0.946 64.185 63.200 0.066 0.000 0.991 219 S HN 0.369 nan 8.310 nan 0.000 0.533 220 I N 0.000 120.556 120.570 -0.024 0.000 2.984 220 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 220 I CA 0.000 61.303 61.300 0.005 0.000 1.566 220 I CB 0.000 37.913 38.000 -0.145 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494