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_A 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 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 3.317 123.545 120.200 0.047 0.000 2.109 2 E HA 0.500 4.852 4.350 0.003 0.000 0.278 2 E C -0.922 175.551 176.600 -0.212 0.000 0.954 2 E CA -0.731 55.623 56.400 -0.077 0.000 0.779 2 E CB 2.079 31.846 29.700 0.111 0.000 1.093 2 E HN 0.416 nan 8.360 nan 0.000 0.401 3 L N 4.816 125.843 121.223 -0.326 0.000 2.265 3 L HA 0.365 4.707 4.340 0.003 0.000 0.289 3 L C -1.661 174.952 176.870 -0.429 0.000 1.033 3 L CA -0.226 54.462 54.840 -0.253 0.000 0.814 3 L CB -0.020 41.969 42.059 -0.117 0.000 1.203 3 L HN 0.407 nan 8.230 nan 0.000 0.423 4 Y N 4.290 124.560 120.300 -0.051 0.000 2.587 4 Y HA 0.627 5.178 4.550 0.002 0.000 0.337 4 Y C -0.406 175.428 175.900 -0.110 0.000 1.065 4 Y CA -0.912 57.148 58.100 -0.065 0.000 1.126 4 Y CB 1.694 40.093 38.460 -0.101 0.000 1.279 4 Y HN 0.356 nan 8.280 nan 0.000 0.489 5 L N 1.545 122.816 121.223 0.080 0.000 2.317 5 L HA 0.351 4.693 4.340 0.003 0.000 0.281 5 L C -0.965 175.909 176.870 0.007 0.000 1.024 5 L CA -0.715 54.111 54.840 -0.023 0.000 0.810 5 L CB 1.419 43.443 42.059 -0.058 0.000 1.240 5 L HN 0.592 nan 8.230 nan 0.000 0.427 6 D N 1.878 122.265 120.400 -0.022 0.000 2.485 6 D HA 0.380 5.022 4.640 0.003 0.000 0.221 6 D C -0.484 175.796 176.300 -0.033 0.000 1.112 6 D CA 0.343 54.322 54.000 -0.037 0.000 0.911 6 D CB 0.723 41.498 40.800 -0.042 0.000 1.019 6 D HN 0.506 nan 8.370 nan 0.000 0.516 7 T N -0.140 114.401 114.554 -0.020 0.000 2.733 7 T HA 0.373 4.725 4.350 0.003 0.000 0.312 7 T C -0.295 174.404 174.700 -0.001 0.000 1.590 7 T CA -0.320 61.772 62.100 -0.015 0.000 1.005 7 T CB 0.668 69.528 68.868 -0.014 0.000 1.528 7 T HN 0.018 nan 8.240 nan 0.000 0.496 8 S N 0.496 116.196 115.700 -0.000 0.000 2.819 8 S HA 0.276 4.748 4.470 0.003 0.000 0.249 8 S C -0.228 174.378 174.600 0.010 0.000 1.030 8 S CA -0.329 57.875 58.200 0.008 0.000 1.052 8 S CB 0.237 63.440 63.200 0.004 0.000 1.017 8 S HN 0.641 nan 8.310 nan 0.000 0.576 9 D N 2.424 122.829 120.400 0.008 0.000 2.435 9 D HA 0.238 4.879 4.640 0.003 0.000 0.230 9 D C 1.366 177.676 176.300 0.016 0.000 1.215 9 D CA -0.059 53.947 54.000 0.009 0.000 0.947 9 D CB 0.972 41.775 40.800 0.005 0.000 1.048 9 D HN 0.053 nan 8.370 nan 0.000 0.512 10 V N 3.698 123.623 119.914 0.019 0.000 2.282 10 V HA -0.272 3.850 4.120 0.003 0.000 0.249 10 V C 2.556 178.665 176.094 0.024 0.000 1.057 10 V CA 1.251 63.566 62.300 0.025 0.000 1.032 10 V CB -0.405 31.433 31.823 0.024 0.000 0.645 10 V HN 0.454 nan 8.190 nan 0.000 0.447 11 V N 0.272 120.198 119.914 0.020 0.000 2.343 11 V HA -0.272 3.849 4.120 0.003 0.000 0.247 11 V C 2.704 178.812 176.094 0.024 0.000 1.051 11 V CA 2.088 64.400 62.300 0.020 0.000 1.036 11 V CB -1.185 30.648 31.823 0.016 0.000 0.654 11 V HN 0.573 nan 8.190 nan 0.000 0.451 12 A N -0.335 122.499 122.820 0.022 0.000 1.902 12 A HA -0.145 4.177 4.320 0.003 0.000 0.217 12 A C 2.395 180.000 177.584 0.035 0.000 1.181 12 A CA 1.959 54.012 52.037 0.027 0.000 0.623 12 A CB -0.651 18.359 19.000 0.017 0.000 0.818 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 V N 0.266 120.199 119.914 0.031 0.000 2.343 13 V HA -0.285 3.837 4.120 0.003 0.000 0.247 13 V C 2.548 178.671 176.094 0.049 0.000 1.051 13 V CA 2.441 64.764 62.300 0.039 0.000 1.036 13 V CB -0.644 31.204 31.823 0.042 0.000 0.654 13 V HN 0.701 nan 8.190 nan 0.000 0.451 14 K N 0.162 120.587 120.400 0.042 0.000 2.026 14 K HA -0.184 4.138 4.320 0.003 0.000 0.208 14 K C 2.201 178.827 176.600 0.044 0.000 1.048 14 K CA 1.622 57.932 56.287 0.039 0.000 0.929 14 K CB -0.352 32.165 32.500 0.028 0.000 0.713 14 K HN 0.419 nan 8.250 nan 0.000 0.439 15 A N 1.165 124.012 122.820 0.045 0.000 1.877 15 A HA -0.109 4.213 4.320 0.003 0.000 0.216 15 A C 2.079 179.709 177.584 0.077 0.000 1.186 15 A CA 1.336 53.402 52.037 0.049 0.000 0.620 15 A CB -0.589 18.438 19.000 0.044 0.000 0.822 15 A HN 0.333 nan 8.150 nan 0.000 0.443 16 L N 0.662 121.951 121.223 0.110 0.000 2.291 16 L HA -0.102 4.239 4.340 0.003 0.000 0.214 16 L C 2.761 179.765 176.870 0.222 0.000 1.120 16 L CA 1.140 56.106 54.840 0.210 0.000 0.799 16 L CB -0.422 41.765 42.059 0.213 0.000 0.925 16 L HN 0.594 nan 8.230 nan 0.000 0.446 17 S N 0.074 115.851 115.700 0.128 0.000 2.442 17 S HA -0.232 4.239 4.470 0.003 0.000 0.236 17 S C 2.035 176.686 174.600 0.085 0.000 1.007 17 S CA 0.884 59.148 58.200 0.107 0.000 0.965 17 S CB -0.367 62.875 63.200 0.071 0.000 0.773 17 S HN 0.484 nan 8.310 nan 0.000 0.504 18 R N 0.560 121.100 120.500 0.066 0.000 2.200 18 R HA 0.257 4.599 4.340 0.003 0.000 0.208 18 R C 1.800 178.102 176.300 0.003 0.000 1.033 18 R CA 0.801 56.918 56.100 0.029 0.000 1.000 18 R CB -0.140 30.170 30.300 0.017 0.000 0.906 18 R HN 0.514 nan 8.270 nan 0.000 0.462 19 I N -0.357 120.218 120.570 0.008 0.000 2.499 19 I HA 0.073 4.245 4.170 0.003 0.000 0.243 19 I C 0.184 176.185 176.117 -0.193 0.000 1.085 19 I CA 0.099 61.322 61.300 -0.130 0.000 1.422 19 I CB 0.011 37.880 38.000 -0.218 0.000 1.165 19 I HN -0.095 nan 8.210 nan 0.000 0.440 20 F N 2.443 122.386 119.950 -0.011 0.000 2.371 20 F HA 0.275 4.802 4.527 0.000 0.000 0.329 20 F C -1.875 173.911 175.800 -0.023 0.000 1.107 20 F CA -2.372 55.617 58.000 -0.018 0.000 1.137 20 F CB -0.152 38.835 39.000 -0.021 0.000 1.214 20 F HN -0.104 nan 8.300 nan 0.000 0.536 21 P HA 0.207 nan 4.420 nan 0.000 0.232 21 P C -0.872 176.453 177.300 0.043 0.000 1.814 21 P CA 0.131 63.273 63.100 0.069 0.000 1.085 21 P CB 0.008 31.730 31.700 0.038 0.000 1.901 22 L N 1.752 123.000 121.223 0.042 0.000 2.397 22 L HA 0.348 4.690 4.340 0.003 0.000 0.271 22 L C 1.647 178.463 176.870 -0.090 0.000 1.148 22 L CA -0.439 54.380 54.840 -0.035 0.000 0.825 22 L CB 0.810 42.874 42.059 0.008 0.000 1.117 22 L HN 0.180 nan 8.230 nan 0.000 0.456 23 A N 2.046 124.707 122.820 -0.265 0.000 2.220 23 A HA 0.569 4.891 4.320 0.003 0.000 0.211 23 A C 0.853 178.394 177.584 -0.073 0.000 1.176 23 A CA 0.709 52.578 52.037 -0.281 0.000 0.834 23 A CB 0.117 18.750 19.000 -0.612 0.000 0.868 23 A HN 0.949 nan 8.150 nan 0.000 0.488 24 G N -2.188 106.620 108.800 0.014 0.000 2.368 24 G HA2 0.394 4.356 3.960 0.003 0.000 0.269 24 G HA3 0.394 4.356 3.960 0.003 0.000 0.269 24 G C -1.659 173.503 174.900 0.436 0.000 1.291 24 G CA 0.077 45.383 45.100 0.345 0.000 0.903 24 G HN 0.631 nan 8.290 nan 0.000 0.483 25 V N 0.691 120.844 119.914 0.398 0.000 2.841 25 V HA 0.782 4.904 4.120 0.003 0.000 0.310 25 V C 0.220 176.414 176.094 0.167 0.000 1.090 25 V CA 0.029 62.470 62.300 0.235 0.000 0.930 25 V CB 1.858 33.761 31.823 0.133 0.000 1.014 25 V HN 1.478 nan 8.190 nan 0.000 0.425 26 T N 0.043 114.608 114.554 0.017 0.000 2.918 26 T HA 0.885 5.237 4.350 0.003 0.000 0.286 26 T C -0.263 174.416 174.700 -0.035 0.000 1.026 26 T CA -0.400 61.647 62.100 -0.090 0.000 1.031 26 T CB 1.936 70.576 68.868 -0.381 0.000 1.046 26 T HN 0.976 nan 8.240 nan 0.000 0.479 27 T N -0.477 114.069 114.554 -0.013 0.000 2.864 27 T HA 0.775 5.126 4.350 0.003 0.000 0.299 27 T C -1.123 173.569 174.700 -0.014 0.000 1.166 27 T CA -0.989 61.104 62.100 -0.012 0.000 1.007 27 T CB 1.742 70.616 68.868 0.010 0.000 1.219 27 T HN 1.042 nan 8.240 nan 0.000 0.506 28 N N -0.801 117.889 118.700 -0.018 0.000 2.732 28 N HA 0.572 5.314 4.740 0.003 0.000 0.259 28 N C -2.730 172.779 175.510 -0.002 0.000 1.402 28 N CA -2.015 51.032 53.050 -0.005 0.000 0.829 28 N CB 0.818 39.292 38.487 -0.023 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 0.785 178.084 177.300 -0.001 0.000 1.154 29 P CA 1.780 64.885 63.100 0.009 0.000 0.865 29 P CB 0.144 31.855 31.700 0.019 0.000 0.789 30 S N -1.106 114.588 115.700 -0.010 0.000 2.368 30 S HA -0.073 4.398 4.470 0.003 0.000 0.224 30 S C 1.892 176.479 174.600 -0.023 0.000 1.029 30 S CA 0.925 59.114 58.200 -0.018 0.000 0.988 30 S CB -0.969 62.213 63.200 -0.030 0.000 0.838 30 S HN 0.115 nan 8.310 nan 0.000 0.462 31 I N 1.411 121.963 120.570 -0.030 0.000 2.226 31 I HA -0.164 4.008 4.170 0.003 0.000 0.245 31 I C 1.952 178.061 176.117 -0.014 0.000 1.100 31 I CA 0.875 62.158 61.300 -0.028 0.000 1.374 31 I CB -0.329 37.650 38.000 -0.035 0.000 1.057 31 I HN 0.257 nan 8.210 nan 0.000 0.413 32 I N 1.112 121.676 120.570 -0.009 0.000 2.142 32 I HA -0.253 3.918 4.170 0.003 0.000 0.240 32 I C 2.906 179.022 176.117 -0.002 0.000 1.078 32 I CA 1.747 63.046 61.300 -0.002 0.000 1.343 32 I CB -1.556 36.445 38.000 0.002 0.000 1.046 32 I HN 0.168 nan 8.210 nan 0.000 0.405 33 A N 0.954 123.772 122.820 -0.003 0.000 1.908 33 A HA -0.175 4.147 4.320 0.003 0.000 0.218 33 A C 2.547 180.129 177.584 -0.004 0.000 1.181 33 A CA 2.195 54.230 52.037 -0.002 0.000 0.627 33 A CB -0.844 18.154 19.000 -0.002 0.000 0.818 33 A HN 0.439 nan 8.150 nan 0.000 0.445 34 A N -0.718 122.097 122.820 -0.007 0.000 1.972 34 A HA 0.123 4.445 4.320 0.003 0.000 0.219 34 A C 2.289 179.870 177.584 -0.005 0.000 1.169 34 A CA 1.818 53.850 52.037 -0.008 0.000 0.635 34 A CB -1.146 17.847 19.000 -0.013 0.000 0.810 34 A HN 0.780 nan 8.150 nan 0.000 0.446 35 G N -1.712 107.086 108.800 -0.003 0.000 2.572 35 G HA2 0.090 4.052 3.960 0.003 0.000 0.216 35 G HA3 0.090 4.052 3.960 0.003 0.000 0.216 35 G C 0.968 175.869 174.900 0.002 0.000 1.133 35 G CA 0.900 46.000 45.100 -0.000 0.000 0.791 35 G HN 0.568 nan 8.290 nan 0.000 0.538 36 K N -1.540 118.861 120.400 0.001 0.000 3.495 36 K HA -0.206 4.115 4.320 0.003 0.000 0.288 36 K C 0.447 177.049 176.600 0.004 0.000 0.908 36 K CA 1.606 57.894 56.287 0.002 0.000 1.231 36 K CB -0.932 31.569 32.500 0.002 0.000 1.399 36 K HN 0.384 nan 8.250 nan 0.000 0.465 37 K N 2.571 122.974 120.400 0.005 0.000 2.298 37 K HA 0.183 4.505 4.320 0.003 0.000 0.280 37 K C -2.289 174.315 176.600 0.007 0.000 1.032 37 K CA -1.533 54.758 56.287 0.007 0.000 0.958 37 K CB 0.511 33.017 32.500 0.009 0.000 0.978 37 K HN 0.014 nan 8.250 nan 0.000 0.472 38 P HA 0.016 nan 4.420 nan 0.000 0.274 38 P C 0.626 177.931 177.300 0.008 0.000 1.237 38 P CA -0.217 62.887 63.100 0.007 0.000 0.793 38 P CB 0.740 32.443 31.700 0.006 0.000 0.977 39 L N 1.311 122.538 121.223 0.007 0.000 2.051 39 L HA -0.273 4.069 4.340 0.003 0.000 0.214 39 L C 2.124 178.998 176.870 0.008 0.000 1.076 39 L CA 2.614 57.459 54.840 0.007 0.000 0.758 39 L CB -1.154 40.907 42.059 0.004 0.000 0.890 39 L HN 0.497 nan 8.230 nan 0.000 0.433 40 D N -1.260 119.144 120.400 0.008 0.000 2.351 40 D HA -0.131 4.511 4.640 0.003 0.000 0.216 40 D C 1.643 177.951 176.300 0.014 0.000 0.968 40 D CA 0.831 54.837 54.000 0.009 0.000 0.899 40 D CB 0.016 40.820 40.800 0.008 0.000 0.907 40 D HN 0.157 nan 8.370 nan 0.000 0.514 41 V N -0.100 119.822 119.914 0.014 0.000 2.627 41 V HA -0.071 4.050 4.120 0.003 0.000 0.239 41 V C 2.495 178.602 176.094 0.021 0.000 1.077 41 V CA 0.678 62.987 62.300 0.016 0.000 1.103 41 V CB 0.247 32.077 31.823 0.013 0.000 0.802 41 V HN 0.196 nan 8.190 nan 0.000 0.482 42 V N 0.347 120.272 119.914 0.019 0.000 2.307 42 V HA -0.219 3.903 4.120 0.003 0.000 0.245 42 V C 2.381 178.494 176.094 0.032 0.000 1.045 42 V CA 1.744 64.058 62.300 0.023 0.000 1.024 42 V CB -0.843 30.991 31.823 0.018 0.000 0.651 42 V HN 0.393 nan 8.190 nan 0.000 0.449 43 L N -0.043 121.196 121.223 0.027 0.000 2.013 43 L HA -0.155 4.186 4.340 0.003 0.000 0.212 43 L C 0.209 177.115 176.870 0.059 0.000 1.073 43 L CA 2.083 56.940 54.840 0.029 0.000 0.753 43 L CB -1.929 40.133 42.059 0.006 0.000 0.890 43 L HN 0.363 nan 8.230 nan 0.000 0.432 44 P HA -0.158 nan 4.420 nan 0.000 0.217 44 P C 1.514 178.871 177.300 0.094 0.000 1.150 44 P CA 1.173 64.331 63.100 0.097 0.000 0.832 44 P CB 0.019 31.758 31.700 0.064 0.000 0.787 45 Q N -0.751 119.086 119.800 0.062 0.000 2.084 45 Q HA -0.116 4.225 4.340 0.003 0.000 0.202 45 Q C 2.158 178.196 176.000 0.063 0.000 0.978 45 Q CA 1.175 57.008 55.803 0.049 0.000 0.844 45 Q CB -0.706 28.052 28.738 0.034 0.000 0.898 45 Q HN 0.297 nan 8.270 nan 0.000 0.426 46 L N -0.485 120.784 121.223 0.077 0.000 2.056 46 L HA -0.209 4.132 4.340 0.003 0.000 0.207 46 L C 2.515 179.469 176.870 0.140 0.000 1.078 46 L CA 1.315 56.208 54.840 0.088 0.000 0.749 46 L CB -0.605 41.499 42.059 0.076 0.000 0.901 46 L HN 0.391 nan 8.230 nan 0.000 0.433 47 H N -0.145 118.941 119.070 0.026 0.000 2.352 47 H HA -0.239 4.318 4.556 0.002 0.000 0.299 47 H C 2.301 177.644 175.328 0.024 0.000 1.097 47 H CA 1.741 57.804 56.048 0.026 0.000 1.311 47 H CB 0.378 30.150 29.762 0.017 0.000 1.377 47 H HN 0.382 nan 8.280 nan 0.000 0.504 48 E N 0.317 120.541 120.200 0.040 0.000 2.072 48 E HA -0.122 4.230 4.350 0.003 0.000 0.191 48 E C 2.270 178.867 176.600 -0.005 0.000 0.985 48 E CA 0.710 57.086 56.400 -0.041 0.000 0.801 48 E CB -0.138 29.552 29.700 -0.017 0.000 0.750 48 E HN 0.525 nan 8.360 nan 0.000 0.452 49 A N 0.671 123.511 122.820 0.032 0.000 2.194 49 A HA -0.127 4.195 4.320 0.003 0.000 0.220 49 A C 1.664 179.271 177.584 0.040 0.000 1.162 49 A CA 1.224 53.283 52.037 0.035 0.000 0.674 49 A CB -0.339 18.688 19.000 0.046 0.000 0.789 49 A HN 0.327 nan 8.150 nan 0.000 0.470 50 M N -1.116 118.512 119.600 0.047 0.000 2.869 50 M HA 0.265 4.747 4.480 0.003 0.000 0.353 50 M C 0.999 177.310 176.300 0.019 0.000 1.224 50 M CA 0.363 55.695 55.300 0.054 0.000 0.917 50 M CB 0.351 33.014 32.600 0.104 0.000 1.322 50 M HN 0.472 nan 8.290 nan 0.000 0.516 51 G N 0.803 109.593 108.800 -0.016 0.000 2.258 51 G HA2 -0.267 3.694 3.960 0.003 0.000 0.274 51 G HA3 -0.267 3.694 3.960 0.003 0.000 0.274 51 G C 0.903 175.743 174.900 -0.100 0.000 1.021 51 G CA 0.584 45.658 45.100 -0.043 0.000 0.798 51 G HN 0.905 nan 8.290 nan 0.000 0.507 52 G N -2.133 106.540 108.800 -0.211 0.000 2.155 52 G HA2 -0.248 3.714 3.960 0.003 0.000 0.257 52 G HA3 -0.248 3.714 3.960 0.003 0.000 0.257 52 G C 0.291 175.056 174.900 -0.226 0.000 0.983 52 G CA 1.490 46.282 45.100 -0.512 0.000 0.676 52 G HN 1.103 nan 8.290 nan 0.000 0.528 53 Q N -1.159 118.656 119.800 0.024 0.000 2.486 53 Q HA 0.666 5.008 4.340 0.003 0.000 0.274 53 Q C 0.585 176.705 176.000 0.201 0.000 1.076 53 Q CA -0.410 55.477 55.803 0.141 0.000 0.872 53 Q CB 2.015 30.795 28.738 0.070 0.000 1.383 53 Q HN 1.590 nan 8.270 nan 0.000 0.478 54 G N 0.759 109.650 108.800 0.151 0.000 2.710 54 G HA2 -0.210 3.752 3.960 0.003 0.000 0.668 54 G HA3 -0.210 3.752 3.960 0.003 0.000 0.668 54 G C -1.249 173.731 174.900 0.133 0.000 1.320 54 G CA -0.378 44.810 45.100 0.146 0.000 0.860 54 G HN 0.601 nan 8.290 nan 0.000 0.538 55 R N -0.780 119.830 120.500 0.184 0.000 2.589 55 R HA 0.799 5.141 4.340 0.003 0.000 0.293 55 R C -0.416 175.928 176.300 0.073 0.000 0.963 55 R CA -0.937 55.214 56.100 0.085 0.000 0.905 55 R CB 0.962 31.348 30.300 0.143 0.000 1.144 55 R HN 0.588 nan 8.270 nan 0.000 0.459 56 L N 3.776 124.899 121.223 -0.167 0.000 2.333 56 L HA 0.604 4.946 4.340 0.003 0.000 0.269 56 L C -1.201 175.482 176.870 -0.313 0.000 1.010 56 L CA -0.905 53.877 54.840 -0.096 0.000 0.818 56 L CB 1.722 43.714 42.059 -0.112 0.000 1.306 56 L HN 0.584 nan 8.230 nan 0.000 0.430 57 F N 1.110 120.961 119.950 -0.164 0.000 2.547 57 F HA 0.766 5.294 4.527 0.002 0.000 0.316 57 F C 0.092 175.825 175.800 -0.112 0.000 1.121 57 F CA -0.600 57.295 58.000 -0.175 0.000 0.911 57 F CB 2.101 40.939 39.000 -0.271 0.000 1.179 57 F HN 0.387 nan 8.300 nan 0.000 0.443 58 A N 2.672 125.535 122.820 0.071 0.000 2.515 58 A HA 0.717 5.038 4.320 0.003 0.000 0.298 58 A C -1.437 176.171 177.584 0.040 0.000 1.059 58 A CA -0.752 51.308 52.037 0.039 0.000 0.698 58 A CB 1.960 20.964 19.000 0.006 0.000 1.289 58 A HN 0.720 nan 8.150 nan 0.000 0.404 59 Q N 0.776 120.597 119.800 0.035 0.000 2.245 59 Q HA 0.583 4.924 4.340 0.003 0.000 0.256 59 Q C -0.107 175.909 176.000 0.025 0.000 0.942 59 Q CA -0.768 55.057 55.803 0.036 0.000 0.896 59 Q CB 1.604 30.369 28.738 0.044 0.000 1.272 59 Q HN 1.015 nan 8.270 nan 0.000 0.442 60 V N 1.604 121.533 119.914 0.024 0.000 3.051 60 V HA 0.169 4.291 4.120 0.003 0.000 0.306 60 V C 0.402 176.507 176.094 0.019 0.000 1.083 60 V CA -0.335 61.975 62.300 0.017 0.000 1.104 60 V CB 0.954 32.786 31.823 0.015 0.000 1.027 60 V HN 0.963 nan 8.190 nan 0.000 0.483 61 M N 1.293 120.901 119.600 0.014 0.000 2.393 61 M HA 0.425 4.907 4.480 0.003 0.000 0.270 61 M C 1.037 177.343 176.300 0.011 0.000 1.127 61 M CA 0.370 55.678 55.300 0.014 0.000 1.104 61 M CB -0.293 32.314 32.600 0.011 0.000 1.523 61 M HN 0.938 nan 8.290 nan 0.000 0.546 62 A N 0.664 123.489 122.820 0.008 0.000 2.492 62 A HA 0.262 4.584 4.320 0.003 0.000 0.236 62 A C 1.177 178.764 177.584 0.006 0.000 1.078 62 A CA 0.603 52.643 52.037 0.006 0.000 0.773 62 A CB 0.066 19.068 19.000 0.005 0.000 1.023 62 A HN 0.396 nan 8.150 nan 0.000 0.504 63 T N 0.167 114.723 114.554 0.003 0.000 3.014 63 T HA 0.138 4.489 4.350 0.003 0.000 0.250 63 T C 0.830 175.530 174.700 -0.000 0.000 1.060 63 T CA 1.045 63.146 62.100 0.001 0.000 1.040 63 T CB -0.220 68.648 68.868 -0.000 0.000 0.971 63 T HN 1.007 nan 8.240 nan 0.000 0.497 64 T N -0.853 113.701 114.554 0.000 0.000 2.925 64 T HA 0.765 5.117 4.350 0.003 0.000 0.285 64 T C 1.596 176.297 174.700 0.001 0.000 1.021 64 T CA -0.282 61.818 62.100 -0.000 0.000 1.042 64 T CB 1.791 70.658 68.868 -0.001 0.000 1.037 64 T HN -0.058 nan 8.240 nan 0.000 0.481 65 A N 0.826 123.646 122.820 0.000 0.000 1.883 65 A HA -0.121 4.200 4.320 0.003 0.000 0.217 65 A C 2.220 179.805 177.584 0.001 0.000 1.186 65 A CA 2.045 54.083 52.037 0.001 0.000 0.624 65 A CB -1.153 17.847 19.000 0.000 0.000 0.822 65 A HN 1.043 nan 8.150 nan 0.000 0.444 66 E N -0.667 119.533 120.200 0.000 0.000 2.077 66 E HA -0.139 4.213 4.350 0.003 0.000 0.193 66 E C 2.078 178.678 176.600 0.001 0.000 0.989 66 E CA 1.126 57.526 56.400 0.000 0.000 0.800 66 E CB -0.442 29.258 29.700 -0.000 0.000 0.746 66 E HN 0.521 nan 8.360 nan 0.000 0.452 67 G N 0.705 109.505 108.800 0.001 0.000 2.422 67 G HA2 -0.244 3.717 3.960 0.003 0.000 0.218 67 G HA3 -0.244 3.717 3.960 0.003 0.000 0.218 67 G C 1.556 176.458 174.900 0.003 0.000 1.146 67 G CA 0.842 45.943 45.100 0.002 0.000 0.769 67 G HN 0.197 nan 8.290 nan 0.000 0.547 68 M N 0.059 119.662 119.600 0.004 0.000 2.175 68 M HA -0.030 4.452 4.480 0.003 0.000 0.264 68 M C 2.635 178.938 176.300 0.004 0.000 1.063 68 M CA 0.779 56.083 55.300 0.005 0.000 1.119 68 M CB -0.230 32.374 32.600 0.007 0.000 1.377 68 M HN 0.096 nan 8.290 nan 0.000 0.415 69 V N 0.947 120.863 119.914 0.003 0.000 2.343 69 V HA -0.252 3.870 4.120 0.003 0.000 0.247 69 V C 2.003 178.097 176.094 0.001 0.000 1.051 69 V CA 1.639 63.940 62.300 0.002 0.000 1.036 69 V CB -0.848 30.976 31.823 0.001 0.000 0.654 69 V HN 0.478 nan 8.190 nan 0.000 0.451 70 N N 0.272 118.972 118.700 0.001 0.000 2.166 70 N HA -0.153 4.588 4.740 0.003 0.000 0.186 70 N C 1.541 177.051 175.510 -0.000 0.000 1.019 70 N CA 1.534 54.584 53.050 -0.000 0.000 0.856 70 N CB -0.390 38.097 38.487 0.000 0.000 0.993 70 N HN 0.463 nan 8.380 nan 0.000 0.426 71 D N 0.886 121.287 120.400 0.001 0.000 2.117 71 D HA -0.034 4.608 4.640 0.003 0.000 0.197 71 D C 1.856 178.155 176.300 -0.001 0.000 0.987 71 D CA 1.035 55.036 54.000 0.001 0.000 0.829 71 D CB -0.300 40.503 40.800 0.004 0.000 0.961 71 D HN 0.215 nan 8.370 nan 0.000 0.460 72 A N 0.573 123.392 122.820 -0.001 0.000 1.908 72 A HA -0.145 4.176 4.320 0.003 0.000 0.218 72 A C 2.356 179.934 177.584 -0.010 0.000 1.181 72 A CA 1.015 53.048 52.037 -0.005 0.000 0.627 72 A CB -0.818 18.180 19.000 -0.003 0.000 0.818 72 A HN 0.230 nan 8.150 nan 0.000 0.445 73 L N -0.779 120.440 121.223 -0.007 0.000 2.046 73 L HA -0.229 4.112 4.340 0.003 0.000 0.208 73 L C 2.592 179.457 176.870 -0.008 0.000 1.077 73 L CA 1.846 56.682 54.840 -0.008 0.000 0.747 73 L CB -0.506 41.550 42.059 -0.005 0.000 0.896 73 L HN 0.383 nan 8.230 nan 0.000 0.432 74 K N 0.166 120.562 120.400 -0.006 0.000 2.057 74 K HA -0.137 4.185 4.320 0.003 0.000 0.207 74 K C 2.115 178.710 176.600 -0.009 0.000 1.049 74 K CA 1.121 57.404 56.287 -0.006 0.000 0.931 74 K CB -0.220 32.278 32.500 -0.003 0.000 0.714 74 K HN 0.230 nan 8.250 nan 0.000 0.440 75 L N 0.784 121.999 121.223 -0.012 0.000 2.046 75 L HA -0.161 4.181 4.340 0.003 0.000 0.208 75 L C 2.469 179.321 176.870 -0.030 0.000 1.077 75 L CA 1.031 55.859 54.840 -0.020 0.000 0.747 75 L CB -0.347 41.699 42.059 -0.022 0.000 0.896 75 L HN 0.131 nan 8.230 nan 0.000 0.432 76 R N 0.017 120.499 120.500 -0.029 0.000 2.189 76 R HA -0.092 4.249 4.340 0.003 0.000 0.223 76 R C 2.456 178.741 176.300 -0.025 0.000 1.092 76 R CA 1.483 57.562 56.100 -0.034 0.000 0.989 76 R CB -0.705 29.578 30.300 -0.029 0.000 0.876 76 R HN 0.514 nan 8.270 nan 0.000 0.457 77 S N -0.051 115.640 115.700 -0.016 0.000 2.461 77 S HA 0.024 4.496 4.470 0.003 0.000 0.228 77 S C 2.003 176.599 174.600 -0.007 0.000 1.005 77 S CA 0.417 58.612 58.200 -0.009 0.000 0.942 77 S CB -0.171 63.026 63.200 -0.005 0.000 0.776 77 S HN 0.201 nan 8.310 nan 0.000 0.514 78 I N 0.610 121.173 120.570 -0.012 0.000 2.429 78 I HA 0.199 4.371 4.170 0.003 0.000 0.247 78 I C 0.109 176.219 176.117 -0.013 0.000 1.099 78 I CA 0.606 61.902 61.300 -0.007 0.000 1.422 78 I CB 0.141 38.136 38.000 -0.008 0.000 1.112 78 I HN 0.260 nan 8.210 nan 0.000 0.430 79 I N 1.296 121.843 120.570 -0.039 0.000 2.448 79 I HA 0.249 4.420 4.170 0.003 0.000 0.281 79 I C 1.107 177.178 176.117 -0.076 0.000 1.027 79 I CA -0.385 60.870 61.300 -0.075 0.000 1.111 79 I CB 1.016 38.934 38.000 -0.137 0.000 1.236 79 I HN 0.001 nan 8.210 nan 0.000 0.452 80 A N 5.383 128.173 122.820 -0.050 0.000 1.927 80 A HA -0.206 4.115 4.320 0.003 0.000 0.220 80 A C 1.287 178.836 177.584 -0.058 0.000 1.185 80 A CA 2.341 54.354 52.037 -0.039 0.000 0.639 80 A CB -0.384 18.607 19.000 -0.014 0.000 0.820 80 A HN 0.774 nan 8.150 nan 0.000 0.451 81 D N -1.508 118.841 120.400 -0.086 0.000 2.463 81 D HA 0.216 4.858 4.640 0.003 0.000 0.224 81 D C 0.327 176.534 176.300 -0.155 0.000 1.174 81 D CA -0.511 53.432 54.000 -0.096 0.000 0.829 81 D CB -0.743 40.013 40.800 -0.073 0.000 0.993 81 D HN 0.483 nan 8.370 nan 0.000 0.497 82 I N 0.675 121.143 120.570 -0.170 0.000 2.754 82 I HA 0.020 4.191 4.170 0.003 0.000 0.285 82 I C -0.377 175.591 176.117 -0.248 0.000 1.166 82 I CA -0.314 60.850 61.300 -0.228 0.000 1.417 82 I CB 1.007 38.906 38.000 -0.168 0.000 1.382 82 I HN -0.237 nan 8.210 nan 0.000 0.588 83 V N 7.780 127.441 119.914 -0.421 0.000 2.407 83 V HA 0.194 4.316 4.120 0.003 0.000 0.278 83 V C -0.068 175.917 176.094 -0.182 0.000 1.037 83 V CA -0.617 61.457 62.300 -0.377 0.000 0.900 83 V CB 1.335 32.678 31.823 -0.800 0.000 0.983 83 V HN 0.425 nan 8.190 nan 0.000 0.459 84 V N 6.109 125.989 119.914 -0.058 0.000 2.432 84 V HA 0.261 4.383 4.120 0.003 0.000 0.271 84 V C 0.379 176.507 176.094 0.056 0.000 1.046 84 V CA -0.745 61.556 62.300 0.000 0.000 0.945 84 V CB 0.839 32.661 31.823 -0.002 0.000 0.992 84 V HN 0.803 nan 8.190 nan 0.000 0.471 85 K N 4.112 124.556 120.400 0.073 0.000 2.258 85 K HA 0.594 4.916 4.320 0.003 0.000 0.284 85 K C -0.942 175.691 176.600 0.055 0.000 1.051 85 K CA -0.409 55.928 56.287 0.084 0.000 0.923 85 K CB 1.563 34.115 32.500 0.086 0.000 1.046 85 K HN 0.451 nan 8.250 nan 0.000 0.474 86 V N 5.334 125.277 119.914 0.049 0.000 2.483 86 V HA 0.260 4.382 4.120 0.003 0.000 0.297 86 V C -2.157 173.951 176.094 0.022 0.000 1.027 86 V CA -2.292 60.028 62.300 0.033 0.000 0.855 86 V CB 1.551 33.391 31.823 0.028 0.000 0.995 86 V HN 0.736 nan 8.190 nan 0.000 0.424 87 P HA 0.056 nan 4.420 nan 0.000 0.267 87 P C -0.174 177.121 177.300 -0.008 0.000 1.205 87 P CA 0.156 63.258 63.100 0.002 0.000 0.765 87 P CB 1.037 32.745 31.700 0.013 0.000 0.828 88 V N 4.505 124.405 119.914 -0.023 0.000 2.229 88 V HA 0.091 4.213 4.120 0.003 0.000 0.245 88 V C 1.281 177.364 176.094 -0.018 0.000 1.243 88 V CA 0.432 62.722 62.300 -0.018 0.000 1.176 88 V CB -1.197 30.613 31.823 -0.022 0.000 1.323 88 V HN 0.733 nan 8.190 nan 0.000 0.499 89 T N 0.520 115.066 114.554 -0.014 0.000 2.807 89 T HA 0.733 5.084 4.350 0.003 0.000 0.277 89 T C 1.329 176.022 174.700 -0.012 0.000 1.006 89 T CA -0.031 62.059 62.100 -0.016 0.000 1.006 89 T CB 1.973 70.832 68.868 -0.015 0.000 1.274 89 T HN 0.287 nan 8.240 nan 0.000 0.569 90 A N 0.459 123.271 122.820 -0.013 0.000 1.865 90 A HA -0.081 4.240 4.320 0.003 0.000 0.217 90 A C 2.214 179.793 177.584 -0.007 0.000 1.191 90 A CA 1.456 53.487 52.037 -0.011 0.000 0.623 90 A CB -1.034 17.959 19.000 -0.012 0.000 0.826 90 A HN 0.844 nan 8.150 nan 0.000 0.444 91 E N -0.464 119.732 120.200 -0.007 0.000 2.150 91 E HA -0.100 4.251 4.350 0.003 0.000 0.193 91 E C 2.156 178.755 176.600 -0.001 0.000 0.985 91 E CA 1.017 57.414 56.400 -0.004 0.000 0.814 91 E CB -0.733 28.965 29.700 -0.003 0.000 0.752 91 E HN 0.591 nan 8.360 nan 0.000 0.466 92 G N 1.111 109.910 108.800 -0.002 0.000 2.418 92 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 92 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 92 G C 1.574 176.476 174.900 0.003 0.000 1.158 92 G CA 0.357 45.458 45.100 0.002 0.000 0.771 92 G HN 0.164 nan 8.290 nan 0.000 0.545 93 L N 1.344 122.567 121.223 -0.000 0.000 2.046 93 L HA 0.103 4.445 4.340 0.003 0.000 0.208 93 L C 3.226 180.097 176.870 0.001 0.000 1.077 93 L CA 1.724 56.564 54.840 0.000 0.000 0.747 93 L CB -0.965 41.092 42.059 -0.003 0.000 0.896 93 L HN 0.284 nan 8.230 nan 0.000 0.432 94 A N -0.999 121.821 122.820 -0.000 0.000 1.902 94 A HA -0.150 4.171 4.320 0.003 0.000 0.217 94 A C 2.453 180.038 177.584 0.002 0.000 1.181 94 A CA 1.824 53.861 52.037 -0.000 0.000 0.623 94 A CB -0.912 18.087 19.000 -0.002 0.000 0.818 94 A HN 0.440 nan 8.150 nan 0.000 0.443 95 A N -0.109 122.713 122.820 0.003 0.000 1.902 95 A HA -0.063 4.258 4.320 0.003 0.000 0.217 95 A C 2.111 179.700 177.584 0.008 0.000 1.181 95 A CA 1.463 53.503 52.037 0.005 0.000 0.623 95 A CB -0.595 18.409 19.000 0.007 0.000 0.818 95 A HN 0.495 nan 8.150 nan 0.000 0.443 96 I N -0.345 120.231 120.570 0.010 0.000 2.226 96 I HA -0.291 3.881 4.170 0.003 0.000 0.245 96 I C 2.428 178.552 176.117 0.011 0.000 1.100 96 I CA 1.545 62.854 61.300 0.014 0.000 1.374 96 I CB -0.254 37.756 38.000 0.017 0.000 1.057 96 I HN 0.307 nan 8.210 nan 0.000 0.413 97 K N 0.309 120.713 120.400 0.007 0.000 2.057 97 K HA -0.138 4.183 4.320 0.003 0.000 0.207 97 K C 2.146 178.748 176.600 0.004 0.000 1.049 97 K CA 1.403 57.693 56.287 0.004 0.000 0.931 97 K CB -0.171 32.330 32.500 0.002 0.000 0.714 97 K HN 0.315 nan 8.250 nan 0.000 0.440 98 M N 0.731 120.333 119.600 0.004 0.000 2.132 98 M HA -0.139 4.342 4.480 0.003 0.000 0.263 98 M C 2.136 178.438 176.300 0.003 0.000 1.065 98 M CA 1.482 56.784 55.300 0.003 0.000 1.122 98 M CB -0.264 32.337 32.600 0.002 0.000 1.365 98 M HN 0.079 nan 8.290 nan 0.000 0.411 99 L N -0.225 121.001 121.223 0.005 0.000 2.141 99 L HA -0.185 4.157 4.340 0.003 0.000 0.209 99 L C 2.502 179.376 176.870 0.006 0.000 1.094 99 L CA 0.831 55.674 54.840 0.006 0.000 0.763 99 L CB -0.605 41.460 42.059 0.009 0.000 0.908 99 L HN 0.211 nan 8.230 nan 0.000 0.437 100 K N 1.023 121.428 120.400 0.007 0.000 2.057 100 K HA -0.121 4.200 4.320 0.003 0.000 0.207 100 K C 1.996 178.598 176.600 0.004 0.000 1.049 100 K CA 1.644 57.935 56.287 0.007 0.000 0.931 100 K CB -0.312 32.192 32.500 0.007 0.000 0.714 100 K HN 0.192 nan 8.250 nan 0.000 0.440 101 A N 0.642 123.464 122.820 0.003 0.000 1.969 101 A HA -0.089 4.233 4.320 0.003 0.000 0.218 101 A C 1.700 179.284 177.584 0.001 0.000 1.169 101 A CA 1.550 53.588 52.037 0.001 0.000 0.635 101 A CB -0.374 18.627 19.000 0.001 0.000 0.810 101 A HN 0.503 nan 8.150 nan 0.000 0.445 102 E N -1.450 118.751 120.200 0.001 0.000 2.489 102 E HA 0.227 4.578 4.350 0.003 0.000 0.193 102 E C 1.027 177.627 176.600 -0.001 0.000 1.057 102 E CA 0.239 56.639 56.400 -0.000 0.000 0.866 102 E CB -0.076 29.624 29.700 -0.001 0.000 0.916 102 E HN 0.717 nan 8.360 nan 0.000 0.500 103 G N 1.933 110.733 108.800 0.000 0.000 2.147 103 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 103 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 103 G C 0.152 175.051 174.900 -0.001 0.000 1.005 103 G CA -0.014 45.086 45.100 0.000 0.000 0.713 103 G HN 0.231 nan 8.290 nan 0.000 0.515 104 I N 2.654 123.223 120.570 -0.001 0.000 2.304 104 I HA 0.268 4.439 4.170 0.003 0.000 0.291 104 I C -1.500 174.619 176.117 0.003 0.000 1.018 104 I CA -2.338 58.959 61.300 -0.005 0.000 1.260 104 I CB 1.439 39.435 38.000 -0.007 0.000 1.390 104 I HN -0.059 nan 8.210 nan 0.000 0.475 105 P HA 0.065 nan 4.420 nan 0.000 0.268 105 P C -0.461 176.862 177.300 0.039 0.000 1.204 105 P CA 0.097 63.212 63.100 0.026 0.000 0.768 105 P CB 0.764 32.477 31.700 0.022 0.000 0.842 106 T N 0.623 115.226 114.554 0.082 0.000 2.901 106 T HA 0.693 5.044 4.350 0.003 0.000 0.293 106 T C -0.738 174.076 174.700 0.189 0.000 1.084 106 T CA -0.987 61.173 62.100 0.100 0.000 1.008 106 T CB 1.631 70.538 68.868 0.066 0.000 1.170 106 T HN 0.410 nan 8.240 nan 0.000 0.509 107 L N 0.932 122.265 121.223 0.183 0.000 2.409 107 L HA 0.773 5.115 4.340 0.003 0.000 0.272 107 L C 0.107 177.048 176.870 0.118 0.000 0.980 107 L CA -0.705 54.267 54.840 0.221 0.000 0.826 107 L CB 1.460 43.667 42.059 0.247 0.000 1.268 107 L HN 1.047 nan 8.230 nan 0.000 0.407 108 G N 2.526 111.382 108.800 0.094 0.000 2.365 108 G HA2 0.414 4.376 3.960 0.003 0.000 0.293 108 G HA3 0.414 4.376 3.960 0.003 0.000 0.293 108 G C -0.316 174.588 174.900 0.006 0.000 1.128 108 G CA -0.041 45.084 45.100 0.040 0.000 0.971 108 G HN 0.590 nan 8.290 nan 0.000 0.422 109 T N 0.863 115.408 114.554 -0.016 0.000 2.919 109 T HA 0.532 4.884 4.350 0.003 0.000 0.282 109 T C 0.984 175.552 174.700 -0.220 0.000 1.020 109 T CA 0.847 62.904 62.100 -0.072 0.000 0.994 109 T CB 0.795 69.683 68.868 0.035 0.000 1.180 109 T HN 1.953 nan 8.240 nan 0.000 0.566 110 A N 0.548 123.005 122.820 -0.605 0.000 2.791 110 A HA -0.094 4.228 4.320 0.003 0.000 0.292 110 A C 0.223 177.537 177.584 -0.450 0.000 1.487 110 A CA 0.634 52.163 52.037 -0.847 0.000 0.760 110 A CB -2.462 16.434 19.000 -0.174 0.000 1.031 110 A HN 0.745 nan 8.150 nan 0.000 0.503 111 V N 0.094 119.680 119.914 -0.547 0.000 2.408 111 V HA 0.358 4.480 4.120 0.003 0.000 0.267 111 V C 0.868 176.814 176.094 -0.247 0.000 1.047 111 V CA 0.402 62.565 62.300 -0.228 0.000 0.937 111 V CB 0.678 32.404 31.823 -0.162 0.000 0.999 111 V HN 0.496 nan 8.190 nan 0.000 0.472 112 Y N 2.945 123.150 120.300 -0.159 0.000 2.481 112 Y HA 0.540 5.092 4.550 0.002 0.000 0.247 112 Y C 1.182 177.053 175.900 -0.049 0.000 1.151 112 Y CA 0.001 58.049 58.100 -0.087 0.000 1.238 112 Y CB 1.085 39.505 38.460 -0.067 0.000 1.179 112 Y HN 0.670 nan 8.280 nan 0.000 0.524 113 G N -1.291 107.554 108.800 0.076 0.000 2.667 113 G HA2 0.519 4.480 3.960 0.003 0.000 0.298 113 G HA3 0.519 4.480 3.960 0.003 0.000 0.298 113 G C 0.305 175.219 174.900 0.023 0.000 1.377 113 G CA -0.150 44.978 45.100 0.047 0.000 0.964 113 G HN 0.071 nan 8.290 nan 0.000 0.493 114 A N 0.914 123.749 122.820 0.025 0.000 1.877 114 A HA 0.254 4.576 4.320 0.003 0.000 0.216 114 A C 2.726 180.324 177.584 0.023 0.000 1.186 114 A CA 2.704 54.757 52.037 0.026 0.000 0.620 114 A CB -0.775 18.246 19.000 0.035 0.000 0.822 114 A HN 1.593 nan 8.150 nan 0.000 0.443 115 A N -0.673 122.158 122.820 0.019 0.000 1.902 115 A HA -0.241 4.081 4.320 0.003 0.000 0.217 115 A C 2.237 179.824 177.584 0.005 0.000 1.181 115 A CA 1.874 53.917 52.037 0.010 0.000 0.623 115 A CB -0.664 18.338 19.000 0.003 0.000 0.818 115 A HN 0.685 nan 8.150 nan 0.000 0.443 116 Q N -0.447 119.357 119.800 0.006 0.000 2.061 116 Q HA -0.157 4.184 4.340 0.003 0.000 0.204 116 Q C 2.056 178.056 176.000 0.000 0.000 0.984 116 Q CA 2.010 57.814 55.803 0.001 0.000 0.846 116 Q CB -0.608 28.133 28.738 0.005 0.000 0.902 116 Q HN 0.553 nan 8.270 nan 0.000 0.421 117 G N 1.446 110.248 108.800 0.003 0.000 2.421 117 G HA2 -0.280 3.682 3.960 0.003 0.000 0.216 117 G HA3 -0.280 3.682 3.960 0.003 0.000 0.216 117 G C 1.377 176.285 174.900 0.014 0.000 1.171 117 G CA 0.907 46.009 45.100 0.004 0.000 0.775 117 G HN 0.411 nan 8.290 nan 0.000 0.543 118 L N 0.618 121.851 121.223 0.018 0.000 2.042 118 L HA 0.032 4.374 4.340 0.003 0.000 0.210 118 L C 2.686 179.563 176.870 0.010 0.000 1.076 118 L CA 1.430 56.284 54.840 0.022 0.000 0.749 118 L CB -0.511 41.566 42.059 0.030 0.000 0.893 118 L HN 0.226 nan 8.230 nan 0.000 0.432 119 L N -0.513 120.711 121.223 0.001 0.000 2.079 119 L HA -0.236 4.105 4.340 0.003 0.000 0.210 119 L C 2.730 179.601 176.870 0.002 0.000 1.081 119 L CA 1.604 56.442 54.840 -0.004 0.000 0.752 119 L CB -0.898 41.156 42.059 -0.008 0.000 0.896 119 L HN 0.573 nan 8.230 nan 0.000 0.433 120 S N -0.135 115.568 115.700 0.006 0.000 2.383 120 S HA -0.137 4.334 4.470 0.003 0.000 0.227 120 S C 2.131 176.741 174.600 0.017 0.000 1.026 120 S CA 0.798 59.005 58.200 0.012 0.000 0.981 120 S CB -0.352 62.857 63.200 0.014 0.000 0.818 120 S HN 0.353 nan 8.310 nan 0.000 0.472 121 A N 2.010 124.840 122.820 0.018 0.000 1.897 121 A HA 0.251 4.572 4.320 0.003 0.000 0.215 121 A C 2.307 179.897 177.584 0.010 0.000 1.181 121 A CA 1.173 53.220 52.037 0.016 0.000 0.620 121 A CB -0.810 18.199 19.000 0.015 0.000 0.821 121 A HN 0.539 nan 8.150 nan 0.000 0.443 122 L N -0.800 120.428 121.223 0.008 0.000 2.191 122 L HA -0.153 4.189 4.340 0.003 0.000 0.212 122 L C 2.839 179.711 176.870 0.002 0.000 1.103 122 L CA 0.883 55.725 54.840 0.004 0.000 0.769 122 L CB -0.413 41.643 42.059 -0.004 0.000 0.908 122 L HN 0.441 nan 8.230 nan 0.000 0.438 123 A N -0.733 122.089 122.820 0.004 0.000 2.119 123 A HA 0.243 4.565 4.320 0.003 0.000 0.216 123 A C 1.806 179.395 177.584 0.007 0.000 1.152 123 A CA 1.146 53.185 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 -2.615 106.191 108.800 0.010 0.000 2.425 124 G HA2 0.242 4.204 3.960 0.003 0.000 0.177 124 G HA3 0.242 4.204 3.960 0.003 0.000 0.177 124 G C 0.389 175.300 174.900 0.019 0.000 0.999 124 G CA -0.031 45.076 45.100 0.011 0.000 0.723 124 G HN 1.351 nan 8.290 nan 0.000 0.491 125 A N 0.696 123.533 122.820 0.029 0.000 2.511 125 A HA 0.561 4.882 4.320 0.003 0.000 0.242 125 A C 1.092 178.700 177.584 0.039 0.000 1.069 125 A CA 1.329 53.398 52.037 0.054 0.000 0.763 125 A CB 0.415 19.454 19.000 0.067 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 0.057 0.000 2.170 126 E HA -0.013 4.339 4.350 0.003 0.000 0.191 126 E C -0.763 175.718 176.600 -0.199 0.000 0.981 126 E CA 0.721 57.078 56.400 -0.071 0.000 0.830 126 E CB 0.080 29.743 29.700 -0.062 0.000 0.775 126 E HN 0.751 nan 8.360 nan 0.000 0.470 127 Y N -0.973 119.381 120.300 0.090 0.000 2.536 127 Y HA 0.463 5.015 4.550 0.003 0.000 0.347 127 Y C -0.704 175.227 175.900 0.051 0.000 1.000 127 Y CA -1.105 57.048 58.100 0.088 0.000 1.051 127 Y CB 2.227 40.763 38.460 0.127 0.000 1.259 127 Y HN -0.342 nan 8.280 nan 0.000 0.468 128 V N 1.954 121.986 119.914 0.197 0.000 2.525 128 V HA 0.742 4.863 4.120 0.003 0.000 0.299 128 V C -0.727 175.411 176.094 0.074 0.000 1.034 128 V CA -0.966 61.394 62.300 0.100 0.000 0.863 128 V CB 1.535 33.396 31.823 0.063 0.000 0.999 128 V HN 0.852 nan 8.190 nan 0.000 0.423 129 A N 7.487 130.320 122.820 0.021 0.000 2.394 129 A HA 0.804 5.125 4.320 0.003 0.000 0.333 129 A C -2.561 174.989 177.584 -0.058 0.000 1.397 129 A CA -1.592 50.444 52.037 -0.002 0.000 0.884 129 A CB 0.626 19.624 19.000 -0.004 0.000 1.147 129 A HN 0.551 nan 8.150 nan 0.000 0.505 130 P HA 0.142 nan 4.420 nan 0.000 0.279 130 P C -1.130 176.128 177.300 -0.069 0.000 1.239 130 P CA -0.099 62.923 63.100 -0.129 0.000 0.789 130 P CB 0.715 32.368 31.700 -0.077 0.000 0.933 131 Y N 1.999 122.057 120.300 -0.403 0.000 2.714 131 Y HA 0.028 4.580 4.550 0.004 0.000 0.333 131 Y C 1.913 177.550 175.900 -0.440 0.000 1.220 131 Y CA -0.984 56.834 58.100 -0.470 0.000 1.513 131 Y CB -0.912 37.174 38.460 -0.623 0.000 1.435 131 Y HN 0.084 nan 8.280 nan 0.000 0.489 132 V N 1.590 121.343 119.914 -0.269 0.000 2.231 132 V HA -0.415 3.706 4.120 0.003 0.000 0.250 132 V C 2.406 178.386 176.094 -0.189 0.000 1.058 132 V CA 2.463 64.618 62.300 -0.242 0.000 1.022 132 V CB -0.297 31.333 31.823 -0.322 0.000 0.640 132 V HN 0.716 nan 8.190 nan 0.000 0.445 133 N N -0.192 118.361 118.700 -0.246 0.000 2.223 133 N HA -0.178 4.563 4.740 0.003 0.000 0.185 133 N C 2.076 177.535 175.510 -0.084 0.000 1.016 133 N CA 1.270 54.241 53.050 -0.132 0.000 0.863 133 N CB 0.003 38.412 38.487 -0.129 0.000 0.983 133 N HN 0.489 nan 8.380 nan 0.000 0.429 134 R N 0.329 120.764 120.500 -0.107 0.000 2.092 134 R HA -0.009 4.332 4.340 0.003 0.000 0.231 134 R C 2.330 178.656 176.300 0.043 0.000 1.119 134 R CA 0.848 56.943 56.100 -0.008 0.000 0.970 134 R CB -0.199 30.118 30.300 0.028 0.000 0.864 134 R HN 0.317 nan 8.270 nan 0.000 0.440 135 I N 0.922 121.466 120.570 -0.044 0.000 2.252 135 I HA -0.252 3.919 4.170 0.003 0.000 0.245 135 I C 1.700 177.837 176.117 0.033 0.000 1.102 135 I CA 1.209 62.522 61.300 0.022 0.000 1.385 135 I CB -0.276 37.701 38.000 -0.037 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 0.004 0.000 2.097 136 D HA -0.139 4.503 4.640 0.003 0.000 0.195 136 D C 2.262 178.576 176.300 0.024 0.000 0.989 136 D CA 1.603 55.611 54.000 0.014 0.000 0.827 136 D CB -0.138 40.666 40.800 0.007 0.000 0.966 136 D HN 0.321 nan 8.370 nan 0.000 0.456 137 A N 0.421 123.255 122.820 0.024 0.000 1.972 137 A HA -0.162 4.160 4.320 0.003 0.000 0.219 137 A C 1.771 179.381 177.584 0.042 0.000 1.169 137 A CA 1.114 53.169 52.037 0.029 0.000 0.635 137 A CB -0.422 18.594 19.000 0.027 0.000 0.810 137 A HN 0.240 nan 8.150 nan 0.000 0.446 138 Q N -1.319 118.519 119.800 0.063 0.000 2.228 138 Q HA 0.326 4.667 4.340 0.003 0.000 0.211 138 Q C 0.849 176.880 176.000 0.051 0.000 0.890 138 Q CA 0.238 56.081 55.803 0.066 0.000 0.953 138 Q CB 0.051 28.852 28.738 0.105 0.000 1.053 138 Q HN 0.826 nan 8.270 nan 0.000 0.471 139 G N -0.315 108.509 108.800 0.040 0.000 2.157 139 G HA2 -0.245 3.717 3.960 0.003 0.000 0.248 139 G HA3 -0.245 3.717 3.960 0.003 0.000 0.248 139 G C 0.351 175.271 174.900 0.034 0.000 0.979 139 G CA -0.176 44.944 45.100 0.032 0.000 0.650 139 G HN 0.561 nan 8.290 nan 0.000 0.529 140 G N -0.902 107.923 108.800 0.041 0.000 2.890 140 G HA2 0.663 4.624 3.960 0.003 0.000 0.189 140 G HA3 0.663 4.624 3.960 0.003 0.000 0.189 140 G C 0.013 174.931 174.900 0.030 0.000 1.342 140 G CA 0.622 45.745 45.100 0.038 0.000 1.026 140 G HN 1.323 nan 8.290 nan 0.000 0.579 141 S N -1.126 114.591 115.700 0.028 0.000 2.745 141 S HA 0.475 4.946 4.470 0.003 0.000 0.283 141 S C 1.196 175.808 174.600 0.019 0.000 1.170 141 S CA 0.294 58.508 58.200 0.024 0.000 1.119 141 S CB 0.673 63.888 63.200 0.025 0.000 1.035 141 S HN 0.972 nan 8.310 nan 0.000 0.483 142 G N 4.514 113.320 108.800 0.010 0.000 2.442 142 G HA2 -0.124 3.837 3.960 0.003 0.000 0.219 142 G HA3 -0.124 3.837 3.960 0.003 0.000 0.219 142 G C 1.270 176.179 174.900 0.014 0.000 1.141 142 G CA 0.858 45.954 45.100 -0.007 0.000 0.763 142 G HN 0.680 nan 8.290 nan 0.000 0.554 143 I N 0.681 121.270 120.570 0.031 0.000 2.252 143 I HA -0.127 4.044 4.170 0.003 0.000 0.245 143 I C 2.641 178.780 176.117 0.037 0.000 1.102 143 I CA 1.184 62.510 61.300 0.042 0.000 1.385 143 I CB -1.125 36.902 38.000 0.044 0.000 1.064 143 I HN 0.226 nan 8.210 nan 0.000 0.414 144 Q N 0.977 120.796 119.800 0.032 0.000 2.119 144 Q HA -0.139 4.202 4.340 0.003 0.000 0.201 144 Q C 2.157 178.178 176.000 0.035 0.000 0.972 144 Q CA 2.154 57.977 55.803 0.033 0.000 0.847 144 Q CB -0.369 28.387 28.738 0.029 0.000 0.903 144 Q HN 0.433 nan 8.270 nan 0.000 0.433 145 T N -0.482 114.089 114.554 0.029 0.000 2.746 145 T HA -0.099 4.252 4.350 0.003 0.000 0.267 145 T C 1.748 176.470 174.700 0.035 0.000 1.039 145 T CA 1.380 63.496 62.100 0.026 0.000 1.142 145 T CB -0.336 68.538 68.868 0.009 0.000 0.866 145 T HN 0.096 nan 8.240 nan 0.000 0.444 146 V N 1.538 121.475 119.914 0.038 0.000 2.343 146 V HA -0.181 3.941 4.120 0.003 0.000 0.247 146 V C 2.779 178.925 176.094 0.086 0.000 1.051 146 V CA 1.963 64.298 62.300 0.058 0.000 1.036 146 V CB -1.072 30.786 31.823 0.059 0.000 0.654 146 V HN 0.532 nan 8.190 nan 0.000 0.451 147 T N -0.352 114.244 114.554 0.070 0.000 2.708 147 T HA -0.190 4.161 4.350 0.003 0.000 0.266 147 T C 1.662 176.420 174.700 0.097 0.000 1.037 147 T CA 1.740 63.889 62.100 0.082 0.000 1.146 147 T CB -0.373 68.528 68.868 0.055 0.000 0.865 147 T HN 0.465 nan 8.240 nan 0.000 0.435 148 D N 0.920 121.362 120.400 0.070 0.000 2.117 148 D HA -0.042 4.599 4.640 0.003 0.000 0.197 148 D C 2.049 178.389 176.300 0.066 0.000 0.987 148 D CA 0.566 54.602 54.000 0.061 0.000 0.829 148 D CB -0.542 40.286 40.800 0.047 0.000 0.961 148 D HN 0.170 nan 8.370 nan 0.000 0.460 149 L N 0.596 121.861 121.223 0.071 0.000 2.017 149 L HA -0.172 4.170 4.340 0.003 0.000 0.208 149 L C 2.216 179.131 176.870 0.075 0.000 1.073 149 L CA 1.858 56.738 54.840 0.067 0.000 0.745 149 L CB -0.778 41.319 42.059 0.063 0.000 0.894 149 L HN 0.186 nan 8.230 nan 0.000 0.432 150 H N -0.709 118.376 119.070 0.025 0.000 2.353 150 H HA -0.181 4.377 4.556 0.003 0.000 0.300 150 H C 2.077 177.409 175.328 0.007 0.000 1.090 150 H CA 2.169 58.229 56.048 0.020 0.000 1.327 150 H CB 0.246 30.023 29.762 0.024 0.000 1.383 150 H HN 0.553 nan 8.280 nan 0.000 0.508 151 Q N 0.164 119.960 119.800 -0.008 0.000 2.084 151 Q HA -0.113 4.228 4.340 0.003 0.000 0.202 151 Q C 2.830 178.760 176.000 -0.117 0.000 0.978 151 Q CA 1.332 57.094 55.803 -0.067 0.000 0.844 151 Q CB 0.113 28.858 28.738 0.010 0.000 0.898 151 Q HN 0.463 nan 8.270 nan 0.000 0.426 152 L N 0.228 121.430 121.223 -0.035 0.000 2.046 152 L HA -0.215 4.127 4.340 0.003 0.000 0.208 152 L C 2.290 179.148 176.870 -0.020 0.000 1.077 152 L CA 1.005 55.868 54.840 0.039 0.000 0.747 152 L CB -0.451 41.675 42.059 0.112 0.000 0.896 152 L HN 0.288 nan 8.230 nan 0.000 0.432 153 L N -0.247 120.933 121.223 -0.070 0.000 2.056 153 L HA -0.216 4.125 4.340 0.003 0.000 0.207 153 L C 2.702 179.475 176.870 -0.161 0.000 1.078 153 L CA 1.241 56.029 54.840 -0.086 0.000 0.749 153 L CB -0.597 41.411 42.059 -0.085 0.000 0.901 153 L HN 0.292 nan 8.230 nan 0.000 0.433 154 K N 1.131 121.364 120.400 -0.278 0.000 2.063 154 K HA -0.218 4.104 4.320 0.003 0.000 0.208 154 K C 2.120 178.592 176.600 -0.214 0.000 1.048 154 K CA 2.050 58.176 56.287 -0.269 0.000 0.928 154 K CB -0.028 32.274 32.500 -0.329 0.000 0.713 154 K HN 0.388 nan 8.250 nan 0.000 0.442 155 M N -2.861 116.560 119.600 -0.299 0.000 2.492 155 M HA 0.087 4.568 4.480 0.003 0.000 0.255 155 M C 0.533 176.579 176.300 -0.423 0.000 1.139 155 M CA 1.018 56.084 55.300 -0.390 0.000 1.096 155 M CB 0.070 32.366 32.600 -0.507 0.000 1.360 155 M HN 0.093 nan 8.290 nan 0.000 0.480 156 H N 0.413 119.456 119.070 -0.045 0.000 3.046 156 H HA 0.571 5.129 4.556 0.003 0.000 0.262 156 H C 0.198 175.506 175.328 -0.033 0.000 1.044 156 H CA 0.209 56.237 56.048 -0.033 0.000 1.209 156 H CB 1.034 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 0.670 123.512 122.820 0.037 0.000 3.464 157 A HA 0.268 4.590 4.320 0.003 0.000 0.243 157 A C -2.204 175.362 177.584 -0.030 0.000 1.100 157 A CA -0.838 51.205 52.037 0.010 0.000 0.957 157 A CB 0.209 19.220 19.000 0.018 0.000 1.340 157 A HN -0.036 nan 8.150 nan 0.000 0.645 158 P HA -0.248 nan 4.420 nan 0.000 0.218 158 P C 1.326 178.598 177.300 -0.047 0.000 1.152 158 P CA 1.561 64.628 63.100 -0.055 0.000 0.857 158 P CB 0.242 31.916 31.700 -0.043 0.000 0.787 159 Q N -1.601 118.175 119.800 -0.040 0.000 2.425 159 Q HA 0.191 4.533 4.340 0.003 0.000 0.204 159 Q C 0.727 176.684 176.000 -0.072 0.000 0.933 159 Q CA -0.150 55.624 55.803 -0.047 0.000 0.939 159 Q CB 0.032 28.747 28.738 -0.038 0.000 1.044 159 Q HN 0.178 nan 8.270 nan 0.000 0.513 160 A N 1.418 124.200 122.820 -0.064 0.000 2.340 160 A HA 0.378 4.700 4.320 0.003 0.000 0.268 160 A C -0.356 177.184 177.584 -0.074 0.000 1.100 160 A CA -0.158 51.832 52.037 -0.078 0.000 0.803 160 A CB 0.525 19.504 19.000 -0.036 0.000 1.043 160 A HN 0.035 nan 8.150 nan 0.000 0.488 161 K N 0.714 121.051 120.400 -0.105 0.000 2.318 161 K HA 0.552 4.874 4.320 0.003 0.000 0.249 161 K C -1.270 175.393 176.600 0.105 0.000 0.942 161 K CA -0.743 55.535 56.287 -0.015 0.000 0.808 161 K CB 2.343 34.788 32.500 -0.090 0.000 1.189 161 K HN 0.394 nan 8.250 nan 0.000 0.428 162 V N 3.443 123.457 119.914 0.167 0.000 2.498 162 V HA 0.207 4.329 4.120 0.003 0.000 0.279 162 V C -0.288 175.932 176.094 0.209 0.000 1.048 162 V CA -0.556 61.851 62.300 0.178 0.000 0.967 162 V CB 0.940 32.876 31.823 0.189 0.000 0.988 162 V HN 0.577 nan 8.190 nan 0.000 0.473 163 L N 5.342 126.676 121.223 0.185 0.000 2.356 163 L HA 0.686 5.028 4.340 0.003 0.000 0.264 163 L C 0.564 177.484 176.870 0.083 0.000 1.029 163 L CA -0.264 54.657 54.840 0.134 0.000 0.897 163 L CB 0.728 42.785 42.059 -0.003 0.000 1.256 163 L HN 0.764 nan 8.230 nan 0.000 0.444 164 A N 3.747 126.654 122.820 0.145 0.000 2.440 164 A HA 0.752 5.073 4.320 0.003 0.000 0.251 164 A C 0.078 177.755 177.584 0.155 0.000 1.089 164 A CA 0.430 52.565 52.037 0.165 0.000 0.779 164 A CB 0.559 19.755 19.000 0.326 0.000 1.022 164 A HN 0.826 nan 8.150 nan 0.000 0.492 165 A N 1.264 123.989 122.820 -0.158 0.000 2.564 165 A HA 0.835 5.157 4.320 0.003 0.000 0.288 165 A C 0.185 177.261 177.584 -0.847 0.000 1.164 165 A CA 0.108 51.941 52.037 -0.340 0.000 0.712 165 A CB 0.675 19.578 19.000 -0.160 0.000 1.303 165 A HN 2.564 nan 8.150 nan 0.000 0.418 166 S N -1.166 114.103 115.700 -0.719 0.000 3.723 166 S HA -0.082 4.389 4.470 0.003 0.000 0.621 166 S C -0.946 173.159 174.600 -0.825 0.000 0.618 166 S CA 0.590 58.406 58.200 -0.640 0.000 1.427 166 S CB -1.690 61.181 63.200 -0.548 0.000 0.882 166 S HN 1.270 nan 8.310 nan 0.000 0.913 167 F N 3.910 123.805 119.950 -0.091 0.000 2.565 167 F HA 0.629 5.157 4.527 0.002 0.000 0.313 167 F C 0.987 176.753 175.800 -0.057 0.000 1.091 167 F CA -0.931 57.031 58.000 -0.063 0.000 0.915 167 F CB 1.650 40.617 39.000 -0.055 0.000 1.208 167 F HN 0.180 nan 8.300 nan 0.000 0.453 168 K N 0.148 120.638 120.400 0.151 0.000 2.435 168 K HA 0.198 4.520 4.320 0.003 0.000 0.199 168 K C 0.048 176.689 176.600 0.067 0.000 1.153 168 K CA 0.424 56.754 56.287 0.072 0.000 0.974 168 K CB 1.310 33.830 32.500 0.035 0.000 0.997 168 K HN 0.651 nan 8.250 nan 0.000 0.547 169 T N 0.152 114.763 114.554 0.095 0.000 2.923 169 T HA 0.324 4.676 4.350 0.003 0.000 0.311 169 T C -2.505 172.210 174.700 0.024 0.000 1.183 169 T CA -1.762 60.367 62.100 0.048 0.000 1.020 169 T CB 1.855 70.748 68.868 0.042 0.000 1.165 169 T HN -0.288 nan 8.240 nan 0.000 0.482 170 P HA -0.059 nan 4.420 nan 0.000 0.217 170 P C 1.456 178.733 177.300 -0.039 0.000 1.148 170 P CA 0.669 63.737 63.100 -0.053 0.000 0.828 170 P CB 0.196 31.885 31.700 -0.018 0.000 0.783 171 R N 0.321 120.825 120.500 0.006 0.000 2.091 171 R HA -0.171 4.170 4.340 0.003 0.000 0.238 171 R C 2.196 178.513 176.300 0.028 0.000 1.136 171 R CA 1.801 57.912 56.100 0.019 0.000 0.959 171 R CB -1.143 29.176 30.300 0.032 0.000 0.856 171 R HN 0.233 nan 8.270 nan 0.000 0.437 172 Q N -0.847 118.995 119.800 0.069 0.000 2.084 172 Q HA -0.089 4.253 4.340 0.003 0.000 0.202 172 Q C 2.119 178.183 176.000 0.108 0.000 0.978 172 Q CA 1.747 57.649 55.803 0.164 0.000 0.844 172 Q CB -0.217 28.730 28.738 0.349 0.000 0.898 172 Q HN 0.476 nan 8.270 nan 0.000 0.426 173 A N 0.874 123.574 122.820 -0.199 0.000 1.902 173 A HA -0.178 4.144 4.320 0.003 0.000 0.217 173 A C 2.059 179.530 177.584 -0.189 0.000 1.181 173 A CA 1.218 52.946 52.037 -0.516 0.000 0.623 173 A CB -0.678 17.884 19.000 -0.731 0.000 0.818 173 A HN 0.364 nan 8.150 nan 0.000 0.443 174 L N 0.267 121.427 121.223 -0.106 0.000 2.012 174 L HA -0.198 4.143 4.340 0.003 0.000 0.210 174 L C 1.620 178.476 176.870 -0.023 0.000 1.073 174 L CA 2.670 57.480 54.840 -0.049 0.000 0.748 174 L CB -0.745 41.303 42.059 -0.019 0.000 0.891 174 L HN 0.352 nan 8.230 nan 0.000 0.431 175 D N -0.933 119.468 120.400 0.002 0.000 2.178 175 D HA -0.177 4.465 4.640 0.003 0.000 0.201 175 D C 2.293 178.606 176.300 0.021 0.000 0.980 175 D CA 1.611 55.622 54.000 0.018 0.000 0.842 175 D CB -0.391 40.432 40.800 0.038 0.000 0.948 175 D HN 0.475 nan 8.370 nan 0.000 0.472 176 C N 0.348 119.676 119.300 0.046 0.000 2.440 176 C HA -0.016 4.446 4.460 0.003 0.000 0.278 176 C C 2.891 177.878 174.990 -0.005 0.000 1.295 176 C CA 0.092 59.145 59.018 0.058 0.000 1.738 176 C CB -0.974 26.864 27.740 0.164 0.000 1.987 176 C HN 0.348 nan 8.230 nan 0.000 0.492 177 L N 0.141 121.350 121.223 -0.024 0.000 2.093 177 L HA -0.109 4.233 4.340 0.003 0.000 0.208 177 L C 2.427 179.264 176.870 -0.055 0.000 1.085 177 L CA 1.244 56.059 54.840 -0.042 0.000 0.755 177 L CB -0.510 41.523 42.059 -0.042 0.000 0.904 177 L HN 0.366 nan 8.230 nan 0.000 0.435 178 L N -0.411 120.787 121.223 -0.041 0.000 2.201 178 L HA -0.115 4.227 4.340 0.003 0.000 0.212 178 L C 2.607 179.442 176.870 -0.059 0.000 1.105 178 L CA 0.732 55.548 54.840 -0.039 0.000 0.775 178 L CB -0.524 41.524 42.059 -0.020 0.000 0.913 178 L HN 0.220 nan 8.230 nan 0.000 0.440 179 A N -0.537 122.238 122.820 -0.075 0.000 2.206 179 A HA 0.214 4.535 4.320 0.003 0.000 0.211 179 A C 1.776 179.174 177.584 -0.311 0.000 1.158 179 A CA 0.929 52.900 52.037 -0.109 0.000 0.761 179 A CB -0.359 18.606 19.000 -0.057 0.000 0.801 179 A HN 0.518 nan 8.150 nan 0.000 0.473 180 G N -2.265 106.345 108.800 -0.317 0.000 2.159 180 G HA2 -0.233 3.729 3.960 0.003 0.000 0.227 180 G HA3 -0.233 3.729 3.960 0.003 0.000 0.227 180 G C 0.224 174.821 174.900 -0.506 0.000 0.986 180 G CA -0.196 44.608 45.100 -0.493 0.000 0.651 180 G HN 0.593 nan 8.290 nan 0.000 0.523 181 C N 1.293 120.422 119.300 -0.284 0.000 2.538 181 C HA 0.291 4.753 4.460 0.003 0.000 0.408 181 C C 1.906 176.914 174.990 0.031 0.000 1.421 181 C CA 0.739 59.727 59.018 -0.050 0.000 1.642 181 C CB 0.381 28.141 27.740 0.034 0.000 2.553 181 C HN 0.617 nan 8.230 nan 0.000 0.604 182 E N 1.088 121.359 120.200 0.118 0.000 2.274 182 E HA -0.020 4.331 4.350 0.003 0.000 0.194 182 E C 0.915 177.613 176.600 0.163 0.000 0.996 182 E CA 0.805 57.284 56.400 0.131 0.000 0.840 182 E CB 0.058 29.845 29.700 0.144 0.000 0.772 182 E HN 0.848 nan 8.360 nan 0.000 0.491 183 S N -0.910 114.909 115.700 0.199 0.000 2.607 183 S HA 0.689 5.160 4.470 0.003 0.000 0.273 183 S C -0.829 173.889 174.600 0.198 0.000 1.148 183 S CA -1.046 57.302 58.200 0.247 0.000 0.833 183 S CB 1.740 65.207 63.200 0.445 0.000 1.130 183 S HN 0.087 nan 8.310 nan 0.000 0.470 184 I N 0.525 121.216 120.570 0.201 0.000 2.842 184 I HA 0.597 4.768 4.170 0.003 0.000 0.297 184 I C -1.648 174.579 176.117 0.183 0.000 1.380 184 I CA -0.040 61.363 61.300 0.172 0.000 1.018 184 I CB 2.319 40.364 38.000 0.075 0.000 1.311 184 I HN 0.878 nan 8.210 nan 0.000 0.439 185 T N 7.236 121.902 114.554 0.187 0.000 2.812 185 T HA 0.660 5.012 4.350 0.003 0.000 0.282 185 T C -1.156 173.639 174.700 0.159 0.000 0.990 185 T CA -0.425 61.750 62.100 0.125 0.000 0.960 185 T CB 0.672 69.533 68.868 -0.012 0.000 0.948 185 T HN 0.404 nan 8.240 nan 0.000 0.438 186 L N 7.501 128.744 121.223 0.032 0.000 2.334 186 L HA 0.601 4.942 4.340 0.003 0.000 0.276 186 L C -2.020 174.839 176.870 -0.019 0.000 1.014 186 L CA -2.468 52.373 54.840 0.003 0.000 0.815 186 L CB 2.117 44.077 42.059 -0.164 0.000 1.268 186 L HN 0.466 nan 8.230 nan 0.000 0.428 187 P HA 0.140 nan 4.420 nan 0.000 0.274 187 P C 0.723 177.992 177.300 -0.051 0.000 1.246 187 P CA -0.475 62.617 63.100 -0.014 0.000 0.795 187 P CB 1.273 32.978 31.700 0.008 0.000 1.006 188 L N 0.682 121.874 121.223 -0.051 0.000 2.042 188 L HA -0.208 4.133 4.340 0.003 0.000 0.210 188 L C 2.216 179.061 176.870 -0.042 0.000 1.076 188 L CA 2.136 56.941 54.840 -0.058 0.000 0.749 188 L CB -1.120 40.919 42.059 -0.033 0.000 0.893 188 L HN 0.434 nan 8.230 nan 0.000 0.432 189 D N -0.015 120.368 120.400 -0.028 0.000 2.117 189 D HA -0.147 4.495 4.640 0.003 0.000 0.198 189 D C 2.073 178.355 176.300 -0.029 0.000 0.982 189 D CA 1.128 55.115 54.000 -0.022 0.000 0.828 189 D CB -0.806 39.985 40.800 -0.016 0.000 0.967 189 D HN 0.163 nan 8.370 nan 0.000 0.464 190 V N 1.196 121.091 119.914 -0.032 0.000 2.427 190 V HA -0.153 3.969 4.120 0.003 0.000 0.248 190 V C 2.820 178.873 176.094 -0.067 0.000 1.051 190 V CA 1.692 63.965 62.300 -0.045 0.000 1.048 190 V CB -0.952 30.849 31.823 -0.036 0.000 0.666 190 V HN 0.398 nan 8.190 nan 0.000 0.456 191 A N -0.814 121.948 122.820 -0.097 0.000 1.902 191 A HA -0.241 4.080 4.320 0.003 0.000 0.217 191 A C 2.199 179.831 177.584 0.079 0.000 1.181 191 A CA 1.585 53.541 52.037 -0.134 0.000 0.623 191 A CB -0.434 18.330 19.000 -0.392 0.000 0.818 191 A HN 0.508 nan 8.150 nan 0.000 0.443 192 Q N -0.348 119.485 119.800 0.055 0.000 2.079 192 Q HA -0.193 4.149 4.340 0.003 0.000 0.200 192 Q C 2.146 178.142 176.000 -0.007 0.000 0.974 192 Q CA 1.781 57.636 55.803 0.086 0.000 0.840 192 Q CB -0.444 28.316 28.738 0.038 0.000 0.898 192 Q HN 0.838 nan 8.270 nan 0.000 0.430 193 Q N -0.120 119.643 119.800 -0.061 0.000 2.170 193 Q HA -0.051 4.290 4.340 0.003 0.000 0.203 193 Q C 1.928 177.769 176.000 -0.264 0.000 0.976 193 Q CA 0.933 56.639 55.803 -0.161 0.000 0.858 193 Q CB -0.131 28.537 28.738 -0.118 0.000 0.907 193 Q HN 0.300 nan 8.270 nan 0.000 0.433 194 M N 0.623 120.168 119.600 -0.092 0.000 2.460 194 M HA -0.058 4.424 4.480 0.003 0.000 0.263 194 M C 1.298 177.653 176.300 0.091 0.000 1.071 194 M CA 1.129 56.437 55.300 0.013 0.000 1.096 194 M CB 0.297 32.955 32.600 0.096 0.000 1.408 194 M HN 0.305 nan 8.290 nan 0.000 0.463 195 I N -4.088 116.484 120.570 0.004 0.000 4.147 195 I HA 0.331 4.502 4.170 0.003 0.000 0.329 195 I C 0.175 176.277 176.117 -0.026 0.000 1.424 195 I CA -0.532 60.810 61.300 0.071 0.000 1.127 195 I CB 0.591 38.575 38.000 -0.026 0.000 1.128 195 I HN -0.064 nan 8.210 nan 0.000 0.417 196 S N 1.046 116.553 115.700 -0.322 0.000 2.659 196 S HA 0.654 5.126 4.470 0.003 0.000 0.312 196 S C -1.437 172.861 174.600 -0.502 0.000 1.114 196 S CA -0.202 57.850 58.200 -0.247 0.000 1.063 196 S CB 0.634 63.738 63.200 -0.159 0.000 0.996 196 S HN 0.286 nan 8.310 nan 0.000 0.478 197 Y N 4.074 124.373 120.300 -0.003 0.000 2.421 197 Y HA 0.395 4.947 4.550 0.004 0.000 0.339 197 Y C -2.060 173.835 175.900 -0.007 0.000 0.996 197 Y CA -1.905 56.193 58.100 -0.004 0.000 1.046 197 Y CB 1.643 40.099 38.460 -0.006 0.000 1.226 197 Y HN 0.385 nan 8.280 nan 0.000 0.445 198 P HA -0.219 nan 4.420 nan 0.000 0.216 198 P C 1.271 178.609 177.300 0.063 0.000 1.150 198 P CA 2.421 65.561 63.100 0.066 0.000 0.837 198 P CB 0.314 32.041 31.700 0.044 0.000 0.786 199 A N -0.776 122.092 122.820 0.081 0.000 1.933 199 A HA -0.143 4.179 4.320 0.003 0.000 0.218 199 A C 2.304 179.897 177.584 0.016 0.000 1.175 199 A CA 1.687 53.743 52.037 0.032 0.000 0.628 199 A CB -1.615 17.395 19.000 0.018 0.000 0.814 199 A HN 0.029 nan 8.150 nan 0.000 0.444 200 V N 0.634 120.583 119.914 0.058 0.000 2.307 200 V HA -0.214 3.907 4.120 0.003 0.000 0.245 200 V C 2.116 178.233 176.094 0.038 0.000 1.045 200 V CA 2.196 64.521 62.300 0.042 0.000 1.024 200 V CB -0.803 31.074 31.823 0.090 0.000 0.651 200 V HN 0.486 nan 8.190 nan 0.000 0.449 201 D N 0.618 121.049 120.400 0.052 0.000 2.144 201 D HA -0.129 4.513 4.640 0.003 0.000 0.199 201 D C 2.201 178.502 176.300 0.002 0.000 0.984 201 D CA 1.631 55.650 54.000 0.031 0.000 0.834 201 D CB -0.308 40.511 40.800 0.031 0.000 0.955 201 D HN 0.450 nan 8.370 nan 0.000 0.465 202 A N 0.959 123.772 122.820 -0.013 0.000 1.930 202 A HA 0.004 4.325 4.320 0.003 0.000 0.217 202 A C 2.307 179.829 177.584 -0.104 0.000 1.175 202 A CA 2.020 54.031 52.037 -0.044 0.000 0.627 202 A CB -0.590 18.387 19.000 -0.038 0.000 0.815 202 A HN 0.236 nan 8.150 nan 0.000 0.443 203 A N -0.516 122.226 122.820 -0.130 0.000 1.873 203 A HA 0.024 4.346 4.320 0.003 0.000 0.215 203 A C 2.227 179.602 177.584 -0.349 0.000 1.186 203 A CA 1.746 53.604 52.037 -0.297 0.000 0.616 203 A CB -0.969 17.904 19.000 -0.212 0.000 0.823 203 A HN 0.375 nan 8.150 nan 0.000 0.442 204 V N 0.016 119.899 119.914 -0.053 0.000 2.295 204 V HA -0.248 3.873 4.120 0.003 0.000 0.246 204 V C 3.070 179.215 176.094 0.085 0.000 1.049 204 V CA 1.959 64.334 62.300 0.125 0.000 1.024 204 V CB -1.325 30.563 31.823 0.108 0.000 0.648 204 V HN 0.612 nan 8.190 nan 0.000 0.447 205 A N 0.236 123.068 122.820 0.019 0.000 1.908 205 A HA -0.292 4.030 4.320 0.003 0.000 0.218 205 A C 2.229 179.827 177.584 0.023 0.000 1.181 205 A CA 2.418 54.471 52.037 0.026 0.000 0.627 205 A CB -0.529 18.475 19.000 0.006 0.000 0.818 205 A HN 0.485 nan 8.150 nan 0.000 0.445 206 K N -0.387 119.978 120.400 -0.059 0.000 2.057 206 K HA -0.064 4.258 4.320 0.003 0.000 0.207 206 K C 1.541 178.155 176.600 0.024 0.000 1.049 206 K CA 1.721 57.960 56.287 -0.081 0.000 0.931 206 K CB -0.712 31.655 32.500 -0.222 0.000 0.714 206 K HN 0.509 nan 8.250 nan 0.000 0.440 207 F N 0.969 120.954 119.950 0.057 0.000 2.102 207 F HA -0.147 4.381 4.527 0.002 0.000 0.298 207 F C 2.182 178.057 175.800 0.126 0.000 1.105 207 F CA 1.232 59.281 58.000 0.082 0.000 1.239 207 F CB -0.079 38.939 39.000 0.030 0.000 0.991 207 F HN 0.162 nan 8.300 nan 0.000 0.474 208 E N -0.152 120.218 120.200 0.283 0.000 2.077 208 E HA -0.226 4.126 4.350 0.003 0.000 0.193 208 E C 2.229 178.968 176.600 0.232 0.000 0.989 208 E CA 1.008 57.537 56.400 0.214 0.000 0.800 208 E CB -0.153 29.625 29.700 0.130 0.000 0.746 208 E HN 0.398 nan 8.360 nan 0.000 0.452 209 Q N 0.677 120.580 119.800 0.172 0.000 2.079 209 Q HA -0.152 4.190 4.340 0.003 0.000 0.200 209 Q C 1.748 177.840 176.000 0.152 0.000 0.974 209 Q CA 1.118 57.001 55.803 0.133 0.000 0.840 209 Q CB -0.197 28.587 28.738 0.077 0.000 0.898 209 Q HN 0.289 nan 8.270 nan 0.000 0.430 210 D N -0.220 120.292 120.400 0.187 0.000 2.117 210 D HA -0.167 4.475 4.640 0.003 0.000 0.197 210 D C 1.495 177.927 176.300 0.219 0.000 0.987 210 D CA 0.598 54.703 54.000 0.176 0.000 0.829 210 D CB -0.332 40.600 40.800 0.220 0.000 0.961 210 D HN 0.360 nan 8.370 nan 0.000 0.460 211 W N 1.510 122.902 121.300 0.153 0.000 2.379 211 W HA -0.137 4.525 4.660 0.002 0.000 0.307 211 W C 1.933 178.576 176.519 0.208 0.000 1.200 211 W CA 1.088 58.576 57.345 0.238 0.000 1.297 211 W CB -0.118 29.473 29.460 0.219 0.000 1.140 211 W HN 0.075 nan 8.180 nan 0.000 0.507 212 Q N -0.550 119.460 119.800 0.350 0.000 2.124 212 Q HA -0.115 4.226 4.340 0.003 0.000 0.202 212 Q C 2.434 178.464 176.000 0.050 0.000 0.977 212 Q CA 1.641 57.566 55.803 0.203 0.000 0.850 212 Q CB -0.767 28.079 28.738 0.181 0.000 0.901 212 Q HN 0.313 nan 8.270 nan 0.000 0.429 213 G N 0.211 109.023 108.800 0.021 0.000 2.443 213 G HA2 -0.146 3.816 3.960 0.003 0.000 0.219 213 G HA3 -0.146 3.816 3.960 0.003 0.000 0.219 213 G C 1.324 176.118 174.900 -0.177 0.000 1.131 213 G CA 0.808 45.876 45.100 -0.053 0.000 0.775 213 G HN 0.399 nan 8.290 nan 0.000 0.547 214 A N -0.311 122.314 122.820 -0.324 0.000 1.997 214 A HA 0.504 4.825 4.320 0.003 0.000 0.212 214 A C 1.582 178.576 177.584 -0.983 0.000 1.178 214 A CA 0.508 52.115 52.037 -0.717 0.000 0.698 214 A CB 0.048 18.438 19.000 -1.015 0.000 0.842 214 A HN 0.289 nan 8.150 nan 0.000 0.458 215 F N -1.038 118.704 119.950 -0.346 0.000 2.746 215 F HA 0.379 4.907 4.527 0.002 0.000 0.320 215 F C 1.608 177.319 175.800 -0.149 0.000 1.097 215 F CA 0.164 57.972 58.000 -0.319 0.000 1.195 215 F CB 0.379 39.034 39.000 -0.575 0.000 1.056 215 F HN 0.254 nan 8.300 nan 0.000 0.562 216 G N 1.915 110.727 108.800 0.020 0.000 2.321 216 G HA2 -0.315 3.647 3.960 0.003 0.000 0.287 216 G HA3 -0.315 3.647 3.960 0.003 0.000 0.287 216 G C 0.171 175.138 174.900 0.111 0.000 1.018 216 G CA 0.257 45.390 45.100 0.055 0.000 0.855 216 G HN 0.412 nan 8.290 nan 0.000 0.507 217 R N -1.848 118.766 120.500 0.190 0.000 2.808 217 R HA 0.616 4.958 4.340 0.003 0.000 0.272 217 R C 0.974 177.470 176.300 0.327 0.000 0.995 217 R CA -0.219 56.017 56.100 0.227 0.000 0.917 217 R CB 1.121 31.560 30.300 0.233 0.000 1.217 217 R HN 0.243 nan 8.270 nan 0.000 0.471 218 T N -3.255 111.430 114.554 0.219 0.000 3.105 218 T HA 0.147 4.499 4.350 0.003 0.000 0.253 218 T C 0.510 175.263 174.700 0.088 0.000 1.047 218 T CA -0.161 62.041 62.100 0.170 0.000 0.944 218 T CB 0.254 69.179 68.868 0.096 0.000 1.016 218 T HN 0.294 nan 8.240 nan 0.000 0.544 219 S N 0.066 115.843 115.700 0.128 0.000 2.697 219 S HA 0.683 5.154 4.470 0.003 0.000 0.289 219 S C -0.461 174.188 174.600 0.083 0.000 1.149 219 S CA -0.993 57.219 58.200 0.021 0.000 0.850 219 S CB 1.499 64.712 63.200 0.022 0.000 1.151 219 S HN 0.303 nan 8.310 nan 0.000 0.491 220 I N 0.000 120.544 120.570 -0.043 0.000 2.984 220 I HA 0.000 4.172 4.170 0.003 0.000 0.288 220 I CA 0.000 61.307 61.300 0.012 0.000 1.566 220 I CB 0.000 37.930 38.000 -0.117 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494