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 1qj4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.034 0.000 1.274 2 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 3 F N 0.332 120.339 119.950 0.094 0.000 2.458 3 F HA 0.860 5.388 4.527 0.001 0.000 0.330 3 F C 0.775 176.687 175.800 0.185 0.000 1.082 3 F CA -0.416 57.685 58.000 0.169 0.000 0.995 3 F CB 1.982 40.997 39.000 0.026 0.000 1.170 3 F HN 1.005 nan 8.300 nan 0.000 0.478 4 A N 0.832 123.943 122.820 0.485 0.000 2.485 4 A HA 0.549 4.870 4.320 0.001 0.000 0.292 4 A C -1.685 175.873 177.584 -0.043 0.000 1.147 4 A CA -0.651 51.365 52.037 -0.036 0.000 0.750 4 A CB 1.214 19.866 19.000 -0.580 0.000 1.331 4 A HN 0.902 nan 8.150 nan 0.000 0.419 5 H N 0.427 119.346 119.070 -0.251 0.000 2.623 5 H HA 0.554 5.110 4.556 0.001 0.000 0.299 5 H C -1.511 173.635 175.328 -0.302 0.000 1.052 5 H CA -0.569 55.386 56.048 -0.154 0.000 1.231 5 H CB 0.212 29.957 29.762 -0.028 0.000 1.389 5 H HN 0.423 nan 8.280 nan 0.000 0.469 6 F N 4.252 124.289 119.950 0.145 0.000 2.394 6 F HA 0.232 4.760 4.527 0.002 0.000 0.340 6 F C -0.113 175.596 175.800 -0.152 0.000 1.105 6 F CA -0.628 57.321 58.000 -0.085 0.000 1.124 6 F CB 1.384 40.273 39.000 -0.184 0.000 1.145 6 F HN 0.225 nan 8.300 nan 0.000 0.505 7 V N 5.483 125.310 119.914 -0.144 0.000 2.350 7 V HA 0.321 4.441 4.120 0.001 0.000 0.285 7 V C -0.164 175.679 176.094 -0.419 0.000 1.014 7 V CA -0.764 61.316 62.300 -0.366 0.000 0.831 7 V CB 1.142 32.653 31.823 -0.519 0.000 1.000 7 V HN 0.512 nan 8.190 nan 0.000 0.433 8 L N 6.335 127.214 121.223 -0.573 0.000 2.276 8 L HA 0.599 4.940 4.340 0.001 0.000 0.286 8 L C -0.521 175.996 176.870 -0.589 0.000 1.061 8 L CA -0.256 53.986 54.840 -0.996 0.000 0.807 8 L CB 1.182 42.169 42.059 -1.788 0.000 1.177 8 L HN 0.493 nan 8.230 nan 0.000 0.429 9 I N 2.587 122.991 120.570 -0.277 0.000 2.448 9 I HA 0.195 4.366 4.170 0.001 0.000 0.281 9 I C 0.031 176.293 176.117 0.242 0.000 1.027 9 I CA -0.776 60.494 61.300 -0.050 0.000 1.111 9 I CB 1.165 39.073 38.000 -0.153 0.000 1.236 9 I HN 0.640 nan 8.210 nan 0.000 0.452 10 H N 2.803 122.084 119.070 0.352 0.000 2.730 10 H HA 0.339 4.896 4.556 0.001 0.000 0.376 10 H C 0.199 175.578 175.328 0.085 0.000 1.299 10 H CA -0.348 55.759 56.048 0.099 0.000 1.447 10 H CB 0.441 30.172 29.762 -0.053 0.000 1.493 10 H HN 0.434 nan 8.280 nan 0.000 0.619 11 T N 0.090 114.745 114.554 0.169 0.000 2.810 11 T HA 0.327 4.678 4.350 0.001 0.000 0.277 11 T C 0.644 175.642 174.700 0.497 0.000 0.973 11 T CA -0.816 61.431 62.100 0.245 0.000 0.949 11 T CB 0.169 69.055 68.868 0.029 0.000 1.075 11 T HN 0.494 nan 8.240 nan 0.000 0.537 12 I N 1.350 122.196 120.570 0.459 0.000 2.752 12 I HA 0.040 4.210 4.170 0.001 0.000 0.287 12 I C 1.208 177.598 176.117 0.456 0.000 1.188 12 I CA 0.234 61.776 61.300 0.403 0.000 1.427 12 I CB 0.200 38.350 38.000 0.250 0.000 1.365 12 I HN 0.915 nan 8.210 nan 0.000 0.585 13 C N 2.405 121.917 119.300 0.353 0.000 4.784 13 C HA -0.206 4.255 4.460 0.001 0.000 0.261 13 C C 0.561 175.686 174.990 0.226 0.000 1.492 13 C CA 0.407 59.594 59.018 0.282 0.000 1.622 13 C CB -3.469 24.436 27.740 0.274 0.000 1.855 13 C HN 0.869 nan 8.230 nan 0.000 0.662 14 H N -0.865 118.304 119.070 0.164 0.000 2.960 14 H HA 0.768 5.325 4.556 0.001 0.000 0.302 14 H C 0.652 175.662 175.328 -0.530 0.000 1.515 14 H CA 0.794 56.802 56.048 -0.067 0.000 1.431 14 H CB 0.806 30.411 29.762 -0.261 0.000 1.890 14 H HN 0.447 nan 8.280 nan 0.000 0.762 15 G N -1.647 106.595 108.800 -0.929 0.000 2.663 15 G HA2 0.456 4.417 3.960 0.001 0.000 0.299 15 G HA3 0.456 4.417 3.960 0.001 0.000 0.299 15 G C 0.194 174.654 174.900 -0.733 0.000 1.372 15 G CA -0.236 44.269 45.100 -0.993 0.000 0.781 15 G HN 0.676 nan 8.290 nan 0.000 0.491 16 A N -0.155 122.585 122.820 -0.133 0.000 1.986 16 A HA -0.052 4.269 4.320 0.001 0.000 0.220 16 A C 2.013 179.656 177.584 0.100 0.000 1.171 16 A CA 2.277 54.410 52.037 0.160 0.000 0.640 16 A CB -1.110 18.016 19.000 0.211 0.000 0.811 16 A HN 1.116 nan 8.150 nan 0.000 0.451 17 W N -0.799 120.559 121.300 0.097 0.000 2.341 17 W HA -0.217 4.444 4.660 0.002 0.000 0.283 17 W C 1.387 177.981 176.519 0.125 0.000 1.215 17 W CA 1.050 58.439 57.345 0.074 0.000 1.211 17 W CB -1.058 28.386 29.460 -0.027 0.000 1.131 17 W HN 0.322 nan 8.180 nan 0.000 0.552 18 I N 0.580 120.815 120.570 -0.558 0.000 2.567 18 I HA -0.152 4.019 4.170 0.001 0.000 0.257 18 I C 1.395 177.313 176.117 -0.331 0.000 1.184 18 I CA 0.901 61.881 61.300 -0.533 0.000 1.451 18 I CB -0.680 36.707 38.000 -1.022 0.000 1.089 18 I HN 0.001 nan 8.210 nan 0.000 0.441 19 W N -0.427 120.856 121.300 -0.028 0.000 3.388 19 W HA 0.107 4.768 4.660 0.002 0.000 0.324 19 W C 2.167 178.693 176.519 0.012 0.000 1.250 19 W CA 0.386 57.699 57.345 -0.054 0.000 1.809 19 W CB -0.850 28.557 29.460 -0.087 0.000 1.083 19 W HN 0.411 nan 8.180 nan 0.000 0.685 20 H N -0.876 118.306 119.070 0.187 0.000 2.491 20 H HA 0.028 4.585 4.556 0.001 0.000 0.290 20 H C 1.667 177.066 175.328 0.119 0.000 1.050 20 H CA 1.482 57.625 56.048 0.159 0.000 1.309 20 H CB -0.035 29.825 29.762 0.163 0.000 1.392 20 H HN 0.073 nan 8.280 nan 0.000 0.554 21 K N -0.106 120.065 120.400 -0.382 0.000 2.166 21 K HA 0.043 4.363 4.320 0.001 0.000 0.201 21 K C 1.904 178.465 176.600 -0.065 0.000 1.052 21 K CA 0.734 56.873 56.287 -0.247 0.000 0.969 21 K CB 0.083 32.404 32.500 -0.299 0.000 0.761 21 K HN 0.155 nan 8.250 nan 0.000 0.459 22 L N 2.273 123.498 121.223 0.003 0.000 2.072 22 L HA -0.103 4.238 4.340 0.001 0.000 0.205 22 L C 2.261 179.132 176.870 0.001 0.000 1.079 22 L CA 1.771 56.627 54.840 0.026 0.000 0.752 22 L CB -0.304 41.824 42.059 0.116 0.000 0.906 22 L HN -0.003 nan 8.230 nan 0.000 0.436 23 K N -0.184 120.238 120.400 0.037 0.000 2.009 23 K HA -0.135 4.186 4.320 0.001 0.000 0.210 23 K C -0.634 175.974 176.600 0.014 0.000 1.049 23 K CA 1.944 58.238 56.287 0.012 0.000 0.929 23 K CB -1.087 31.443 32.500 0.050 0.000 0.714 23 K HN 0.308 nan 8.250 nan 0.000 0.440 24 P HA -0.151 nan 4.420 nan 0.000 0.218 24 P C 1.431 178.736 177.300 0.008 0.000 1.149 24 P CA 0.892 64.003 63.100 0.017 0.000 0.817 24 P CB -0.002 31.712 31.700 0.025 0.000 0.785 25 L N -0.634 120.590 121.223 0.001 0.000 2.056 25 L HA -0.086 4.254 4.340 0.001 0.000 0.207 25 L C 2.523 179.404 176.870 0.017 0.000 1.078 25 L CA 1.589 56.429 54.840 0.001 0.000 0.749 25 L CB -1.345 40.707 42.059 -0.012 0.000 0.901 25 L HN -0.181 nan 8.230 nan 0.000 0.433 26 L N -0.996 120.234 121.223 0.012 0.000 2.083 26 L HA -0.209 4.132 4.340 0.001 0.000 0.209 26 L C 2.436 179.391 176.870 0.141 0.000 1.083 26 L CA 1.315 56.209 54.840 0.090 0.000 0.752 26 L CB -0.561 41.481 42.059 -0.027 0.000 0.899 26 L HN 0.328 nan 8.230 nan 0.000 0.433 27 E N 0.196 120.428 120.200 0.054 0.000 2.153 27 E HA -0.195 4.156 4.350 0.001 0.000 0.194 27 E C 2.191 178.763 176.600 -0.046 0.000 0.988 27 E CA 1.056 57.455 56.400 -0.001 0.000 0.811 27 E CB -0.146 29.549 29.700 -0.010 0.000 0.746 27 E HN 0.490 nan 8.360 nan 0.000 0.466 28 A N 0.612 123.420 122.820 -0.019 0.000 2.168 28 A HA -0.053 4.268 4.320 0.001 0.000 0.215 28 A C 1.909 179.473 177.584 -0.033 0.000 1.152 28 A CA 0.651 52.671 52.037 -0.028 0.000 0.716 28 A CB -0.230 18.765 19.000 -0.007 0.000 0.794 28 A HN 0.141 nan 8.150 nan 0.000 0.465 29 L N -1.869 119.337 121.223 -0.029 0.000 2.567 29 L HA 0.228 4.569 4.340 0.001 0.000 0.225 29 L C 1.664 178.392 176.870 -0.238 0.000 1.119 29 L CA 0.647 55.458 54.840 -0.049 0.000 0.871 29 L CB 0.119 42.222 42.059 0.074 0.000 1.036 29 L HN 0.542 nan 8.230 nan 0.000 0.459 30 G N -1.375 107.199 108.800 -0.377 0.000 2.179 30 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 30 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 30 G C 0.194 174.568 174.900 -0.875 0.000 0.990 30 G CA -0.544 44.065 45.100 -0.818 0.000 0.646 30 G HN 0.312 nan 8.290 nan 0.000 0.517 31 H N 0.333 119.308 119.070 -0.159 0.000 2.546 31 H HA 0.464 5.021 4.556 0.001 0.000 0.365 31 H C 0.438 175.729 175.328 -0.061 0.000 1.220 31 H CA 0.201 56.248 56.048 -0.003 0.000 1.386 31 H CB 1.193 31.129 29.762 0.290 0.000 1.510 31 H HN 0.298 nan 8.280 nan 0.000 0.591 32 K N 1.264 121.714 120.400 0.084 0.000 2.172 32 K HA 0.401 4.721 4.320 0.001 0.000 0.276 32 K C -1.251 175.384 176.600 0.057 0.000 1.013 32 K CA -0.489 55.757 56.287 -0.068 0.000 0.913 32 K CB 0.627 32.930 32.500 -0.328 0.000 1.055 32 K HN 0.237 nan 8.250 nan 0.000 0.461 33 V N 3.016 122.949 119.914 0.032 0.000 2.638 33 V HA 0.308 4.429 4.120 0.001 0.000 0.306 33 V C -0.745 175.382 176.094 0.055 0.000 1.052 33 V CA -0.874 61.484 62.300 0.096 0.000 0.885 33 V CB 2.042 33.892 31.823 0.045 0.000 0.999 33 V HN 0.850 nan 8.190 nan 0.000 0.424 34 T N 3.816 118.408 114.554 0.064 0.000 2.792 34 T HA 0.713 5.063 4.350 0.001 0.000 0.280 34 T C -0.113 174.472 174.700 -0.191 0.000 0.990 34 T CA -0.309 61.768 62.100 -0.039 0.000 0.960 34 T CB 1.569 70.381 68.868 -0.092 0.000 0.939 34 T HN 0.939 nan 8.240 nan 0.000 0.439 35 A N 4.491 127.235 122.820 -0.126 0.000 2.293 35 A HA 0.705 5.026 4.320 0.001 0.000 0.312 35 A C -0.259 177.313 177.584 -0.020 0.000 1.309 35 A CA -0.639 51.329 52.037 -0.115 0.000 0.839 35 A CB 0.193 19.198 19.000 0.008 0.000 1.155 35 A HN 0.837 nan 8.150 nan 0.000 0.501 36 L N 1.663 122.853 121.223 -0.054 0.000 2.399 36 L HA 0.345 4.686 4.340 0.001 0.000 0.266 36 L C -0.390 176.579 176.870 0.165 0.000 1.114 36 L CA -0.805 54.035 54.840 -0.000 0.000 0.804 36 L CB 1.041 43.032 42.059 -0.113 0.000 1.146 36 L HN 0.541 nan 8.230 nan 0.000 0.451 37 D N 2.853 123.354 120.400 0.169 0.000 2.280 37 D HA 0.383 5.024 4.640 0.001 0.000 0.243 37 D C 0.148 176.592 176.300 0.240 0.000 1.129 37 D CA -0.193 53.964 54.000 0.261 0.000 0.848 37 D CB 1.524 42.427 40.800 0.171 0.000 1.107 37 D HN 0.237 nan 8.370 nan 0.000 0.471 38 L N 1.007 122.463 121.223 0.388 0.000 2.470 38 L HA 0.325 4.665 4.340 0.001 0.000 0.243 38 L C 1.129 178.099 176.870 0.166 0.000 1.227 38 L CA -0.784 54.089 54.840 0.056 0.000 0.824 38 L CB 0.181 42.012 42.059 -0.380 0.000 1.175 38 L HN 0.318 nan 8.230 nan 0.000 0.503 39 A N 0.612 123.507 122.820 0.125 0.000 2.498 39 A HA 0.389 4.710 4.320 0.001 0.000 0.239 39 A C 0.969 178.744 177.584 0.319 0.000 1.068 39 A CA 0.315 52.482 52.037 0.216 0.000 0.766 39 A CB -0.145 18.981 19.000 0.210 0.000 1.003 39 A HN 1.323 nan 8.150 nan 0.000 0.497 40 A N 1.935 124.885 122.820 0.217 0.000 2.826 40 A HA -0.070 4.250 4.320 0.001 0.000 0.274 40 A C 0.601 178.311 177.584 0.210 0.000 1.443 40 A CA 1.215 53.364 52.037 0.186 0.000 0.833 40 A CB -2.321 16.782 19.000 0.171 0.000 1.023 40 A HN 1.605 nan 8.150 nan 0.000 0.600 41 S N -1.685 114.154 115.700 0.231 0.000 2.568 41 S HA 0.809 5.280 4.470 0.001 0.000 0.293 41 S C 1.089 175.770 174.600 0.136 0.000 1.089 41 S CA 0.252 58.578 58.200 0.209 0.000 0.945 41 S CB 1.750 65.148 63.200 0.331 0.000 1.077 41 S HN 2.377 nan 8.310 nan 0.000 0.485 42 G N 1.000 109.879 108.800 0.132 0.000 2.611 42 G HA2 -0.295 3.666 3.960 0.001 0.000 0.301 42 G HA3 -0.295 3.666 3.960 0.001 0.000 0.301 42 G C 0.754 175.731 174.900 0.128 0.000 1.233 42 G CA 0.525 45.741 45.100 0.194 0.000 0.993 42 G HN 1.744 nan 8.290 nan 0.000 0.553 43 V N -0.620 119.362 119.914 0.114 0.000 3.421 43 V HA 0.481 4.601 4.120 0.001 0.000 0.316 43 V C 0.633 176.772 176.094 0.075 0.000 1.347 43 V CA 0.977 63.322 62.300 0.074 0.000 1.183 43 V CB -0.280 31.578 31.823 0.059 0.000 1.092 43 V HN 0.711 nan 8.190 nan 0.000 0.433 44 D N 2.451 122.907 120.400 0.094 0.000 2.455 44 D HA 0.168 4.809 4.640 0.001 0.000 0.241 44 D C -0.785 175.558 176.300 0.073 0.000 1.138 44 D CA -1.053 53.002 54.000 0.091 0.000 0.877 44 D CB 1.395 42.266 40.800 0.119 0.000 1.187 44 D HN 0.234 nan 8.370 nan 0.000 0.451 45 P HA -0.013 nan 4.420 nan 0.000 0.241 45 P C -0.177 177.150 177.300 0.044 0.000 1.191 45 P CA 0.368 63.494 63.100 0.044 0.000 0.771 45 P CB 0.387 32.110 31.700 0.038 0.000 0.929 46 R N 0.275 120.810 120.500 0.059 0.000 2.582 46 R HA 0.277 4.618 4.340 0.001 0.000 0.271 46 R C 0.677 177.006 176.300 0.049 0.000 1.078 46 R CA -0.370 55.764 56.100 0.056 0.000 1.127 46 R CB 0.361 30.708 30.300 0.078 0.000 1.038 46 R HN 0.090 nan 8.270 nan 0.000 0.500 47 Q N 1.270 121.083 119.800 0.022 0.000 2.226 47 Q HA 0.108 4.449 4.340 0.001 0.000 0.256 47 Q C 0.928 176.922 176.000 -0.010 0.000 0.962 47 Q CA -0.457 55.343 55.803 -0.004 0.000 0.887 47 Q CB 1.506 30.216 28.738 -0.047 0.000 1.282 47 Q HN 0.508 nan 8.270 nan 0.000 0.449 48 I N 1.668 122.224 120.570 -0.023 0.000 2.361 48 I HA -0.256 3.914 4.170 0.001 0.000 0.251 48 I C 1.206 177.179 176.117 -0.241 0.000 1.133 48 I CA 1.552 62.843 61.300 -0.015 0.000 1.413 48 I CB 0.105 38.134 38.000 0.047 0.000 1.073 48 I HN 0.614 nan 8.210 nan 0.000 0.424 49 E N 0.345 120.263 120.200 -0.469 0.000 2.409 49 E HA -0.170 4.180 4.350 0.001 0.000 0.198 49 E C 1.747 178.210 176.600 -0.228 0.000 1.024 49 E CA 0.727 56.635 56.400 -0.821 0.000 0.861 49 E CB -0.200 29.194 29.700 -0.510 0.000 0.788 49 E HN 0.589 nan 8.360 nan 0.000 0.521 50 E N -0.079 120.086 120.200 -0.059 0.000 2.481 50 E HA 0.003 4.354 4.350 0.001 0.000 0.195 50 E C -0.057 176.624 176.600 0.134 0.000 1.047 50 E CA 0.143 56.576 56.400 0.055 0.000 0.867 50 E CB 0.413 30.141 29.700 0.046 0.000 0.858 50 E HN 0.158 nan 8.360 nan 0.000 0.513 51 I N 0.453 121.149 120.570 0.209 0.000 2.354 51 I HA 0.183 4.353 4.170 0.001 0.000 0.292 51 I C 1.126 177.486 176.117 0.405 0.000 0.989 51 I CA -0.154 61.306 61.300 0.266 0.000 1.188 51 I CB 1.315 39.504 38.000 0.316 0.000 1.342 51 I HN -0.082 nan 8.210 nan 0.000 0.457 52 G N 3.951 112.875 108.800 0.206 0.000 3.159 52 G HA2 0.260 4.221 3.960 0.001 0.000 0.232 52 G HA3 0.260 4.221 3.960 0.001 0.000 0.232 52 G C 0.274 175.190 174.900 0.027 0.000 1.116 52 G CA 0.335 45.560 45.100 0.208 0.000 0.767 52 G HN 0.658 nan 8.290 nan 0.000 0.547 53 S N -1.992 113.454 115.700 -0.424 0.000 2.611 53 S HA 0.440 4.911 4.470 0.001 0.000 0.268 53 S C 0.052 174.025 174.600 -1.046 0.000 1.156 53 S CA -0.617 57.233 58.200 -0.583 0.000 0.817 53 S CB 0.637 63.751 63.200 -0.143 0.000 1.122 53 S HN -0.120 nan 8.310 nan 0.000 0.466 54 F N 1.485 121.042 119.950 -0.655 0.000 2.216 54 F HA 0.035 4.562 4.527 0.001 0.000 0.300 54 F C 1.648 177.437 175.800 -0.018 0.000 1.085 54 F CA 1.832 59.719 58.000 -0.188 0.000 1.326 54 F CB -0.397 38.684 39.000 0.135 0.000 1.027 54 F HN 0.754 nan 8.300 nan 0.000 0.497 55 D N -0.542 119.943 120.400 0.142 0.000 2.117 55 D HA -0.195 4.445 4.640 0.001 0.000 0.198 55 D C 2.145 178.479 176.300 0.056 0.000 0.982 55 D CA 1.415 55.488 54.000 0.122 0.000 0.828 55 D CB -0.227 40.629 40.800 0.092 0.000 0.967 55 D HN 0.345 nan 8.370 nan 0.000 0.464 56 E N -0.690 119.505 120.200 -0.009 0.000 2.077 56 E HA -0.241 4.110 4.350 0.001 0.000 0.193 56 E C 1.839 178.465 176.600 0.043 0.000 0.989 56 E CA 0.600 57.005 56.400 0.009 0.000 0.800 56 E CB -0.117 29.579 29.700 -0.006 0.000 0.746 56 E HN 0.343 nan 8.360 nan 0.000 0.452 57 Y N 1.132 121.331 120.300 -0.169 0.000 2.193 57 Y HA -0.174 4.377 4.550 0.002 0.000 0.285 57 Y C 2.045 177.929 175.900 -0.026 0.000 1.166 57 Y CA 1.792 59.822 58.100 -0.117 0.000 1.181 57 Y CB -0.359 37.916 38.460 -0.308 0.000 0.976 57 Y HN -0.039 nan 8.280 nan 0.000 0.520 58 S N 0.671 116.301 115.700 -0.117 0.000 2.607 58 S HA -0.101 4.370 4.470 0.001 0.000 0.224 58 S C 1.807 176.379 174.600 -0.048 0.000 0.969 58 S CA 0.574 58.695 58.200 -0.132 0.000 0.927 58 S CB -0.322 62.901 63.200 0.037 0.000 0.772 58 S HN 0.552 nan 8.310 nan 0.000 0.533 59 E N 2.494 122.691 120.200 -0.005 0.000 2.070 59 E HA -0.174 4.177 4.350 0.001 0.000 0.197 59 E C -1.165 175.455 176.600 0.033 0.000 1.004 59 E CA 1.785 58.207 56.400 0.037 0.000 0.805 59 E CB -1.196 28.534 29.700 0.050 0.000 0.744 59 E HN 0.330 nan 8.360 nan 0.000 0.451 60 P HA -0.123 nan 4.420 nan 0.000 0.218 60 P C 1.700 179.024 177.300 0.040 0.000 1.148 60 P CA 0.946 64.065 63.100 0.032 0.000 0.822 60 P CB -0.190 31.524 31.700 0.024 0.000 0.784 61 L N -0.977 120.242 121.223 -0.008 0.000 2.056 61 L HA -0.100 4.241 4.340 0.001 0.000 0.207 61 L C 2.107 179.024 176.870 0.079 0.000 1.078 61 L CA 1.741 56.583 54.840 0.004 0.000 0.749 61 L CB -1.337 40.687 42.059 -0.059 0.000 0.901 61 L HN -0.131 nan 8.230 nan 0.000 0.433 62 L N -1.126 120.149 121.223 0.087 0.000 2.046 62 L HA -0.204 4.137 4.340 0.001 0.000 0.208 62 L C 2.356 179.250 176.870 0.040 0.000 1.077 62 L CA 1.748 56.672 54.840 0.140 0.000 0.747 62 L CB -1.205 40.983 42.059 0.214 0.000 0.896 62 L HN 0.266 nan 8.230 nan 0.000 0.432 63 T N -0.110 114.479 114.554 0.060 0.000 2.746 63 T HA -0.223 4.127 4.350 0.001 0.000 0.267 63 T C 1.599 176.287 174.700 -0.021 0.000 1.039 63 T CA 1.544 63.661 62.100 0.028 0.000 1.142 63 T CB -0.376 68.524 68.868 0.054 0.000 0.866 63 T HN 0.284 nan 8.240 nan 0.000 0.444 64 F N 1.809 121.696 119.950 -0.106 0.000 2.095 64 F HA -0.078 4.451 4.527 0.003 0.000 0.298 64 F C 1.874 177.546 175.800 -0.215 0.000 1.104 64 F CA 1.268 59.194 58.000 -0.124 0.000 1.232 64 F CB -0.477 38.459 39.000 -0.107 0.000 0.987 64 F HN 0.047 nan 8.300 nan 0.000 0.475 65 L N 0.254 121.314 121.223 -0.271 0.000 2.046 65 L HA -0.207 4.133 4.340 0.001 0.000 0.208 65 L C 2.550 178.927 176.870 -0.822 0.000 1.077 65 L CA 1.847 56.327 54.840 -0.600 0.000 0.747 65 L CB -0.962 40.714 42.059 -0.637 0.000 0.896 65 L HN 0.273 nan 8.230 nan 0.000 0.432 66 E N 0.630 120.375 120.200 -0.758 0.000 2.130 66 E HA -0.267 4.084 4.350 0.001 0.000 0.196 66 E C 2.068 178.510 176.600 -0.263 0.000 0.998 66 E CA 1.301 57.464 56.400 -0.396 0.000 0.806 66 E CB 0.003 29.645 29.700 -0.097 0.000 0.738 66 E HN 0.486 nan 8.360 nan 0.000 0.459 67 A N 0.574 123.208 122.820 -0.309 0.000 2.206 67 A HA 0.080 4.401 4.320 0.001 0.000 0.211 67 A C 0.933 178.340 177.584 -0.295 0.000 1.158 67 A CA 0.005 51.889 52.037 -0.255 0.000 0.761 67 A CB -0.223 18.638 19.000 -0.233 0.000 0.801 67 A HN 0.178 nan 8.150 nan 0.000 0.473 68 L N 1.447 122.436 121.223 -0.390 0.000 2.410 68 L HA 0.192 4.533 4.340 0.001 0.000 0.273 68 L C -2.164 174.611 176.870 -0.158 0.000 1.144 68 L CA -1.770 52.892 54.840 -0.297 0.000 0.863 68 L CB 0.428 42.293 42.059 -0.323 0.000 1.140 68 L HN 0.078 nan 8.230 nan 0.000 0.463 69 P HA 0.120 nan 4.420 nan 0.000 0.270 69 P C -2.460 174.816 177.300 -0.040 0.000 1.223 69 P CA -1.083 61.983 63.100 -0.057 0.000 0.785 69 P CB -0.221 31.454 31.700 -0.040 0.000 0.923 70 P HA 0.065 nan 4.420 nan 0.000 0.265 70 P C 1.007 178.304 177.300 -0.005 0.000 1.193 70 P CA 1.288 64.384 63.100 -0.006 0.000 0.765 70 P CB -0.008 31.693 31.700 0.001 0.000 0.823 71 G N 1.509 110.309 108.800 0.001 0.000 2.217 71 G HA2 -0.233 3.728 3.960 0.001 0.000 0.246 71 G HA3 -0.233 3.728 3.960 0.001 0.000 0.246 71 G C -0.003 174.899 174.900 0.003 0.000 0.990 71 G CA -0.314 44.789 45.100 0.004 0.000 0.627 71 G HN 0.578 nan 8.290 nan 0.000 0.522 72 E N 1.285 121.481 120.200 -0.006 0.000 2.194 72 E HA 0.451 4.801 4.350 0.001 0.000 0.284 72 E C 0.079 176.670 176.600 -0.015 0.000 1.035 72 E CA 0.006 56.405 56.400 -0.002 0.000 0.836 72 E CB 0.755 30.451 29.700 -0.007 0.000 1.070 72 E HN 0.394 nan 8.360 nan 0.000 0.401 73 K N 1.292 121.689 120.400 -0.005 0.000 2.221 73 K HA 0.545 4.866 4.320 0.001 0.000 0.243 73 K C -0.423 176.149 176.600 -0.047 0.000 0.968 73 K CA -0.852 55.422 56.287 -0.021 0.000 0.846 73 K CB 1.905 34.401 32.500 -0.007 0.000 1.141 73 K HN 0.297 nan 8.250 nan 0.000 0.434 74 V N -1.565 118.299 119.914 -0.083 0.000 3.074 74 V HA 0.606 4.727 4.120 0.001 0.000 0.314 74 V C -0.585 175.420 176.094 -0.149 0.000 1.117 74 V CA -1.104 61.102 62.300 -0.156 0.000 1.014 74 V CB 1.532 33.226 31.823 -0.215 0.000 1.057 74 V HN 0.639 nan 8.190 nan 0.000 0.438 75 I N 2.972 123.408 120.570 -0.224 0.000 2.330 75 I HA 0.393 4.564 4.170 0.001 0.000 0.289 75 I C -0.290 175.765 176.117 -0.104 0.000 1.001 75 I CA -0.381 60.822 61.300 -0.161 0.000 1.193 75 I CB 1.369 39.235 38.000 -0.223 0.000 1.345 75 I HN 0.455 nan 8.210 nan 0.000 0.461 76 L N 6.963 128.117 121.223 -0.114 0.000 2.371 76 L HA 0.452 4.793 4.340 0.001 0.000 0.272 76 L C -0.427 176.333 176.870 -0.183 0.000 1.124 76 L CA -0.645 54.097 54.840 -0.163 0.000 0.816 76 L CB 1.158 43.117 42.059 -0.167 0.000 1.129 76 L HN 0.300 nan 8.230 nan 0.000 0.448 77 V N 1.815 121.582 119.914 -0.245 0.000 2.447 77 V HA 0.561 4.682 4.120 0.001 0.000 0.292 77 V C 0.274 176.216 176.094 -0.253 0.000 1.021 77 V CA -0.519 61.621 62.300 -0.268 0.000 0.850 77 V CB 1.518 33.128 31.823 -0.355 0.000 1.005 77 V HN 0.888 nan 8.190 nan 0.000 0.426 78 G N 3.501 112.197 108.800 -0.175 0.000 2.470 78 G HA2 0.705 4.665 3.960 0.001 0.000 0.320 78 G HA3 0.705 4.665 3.960 0.001 0.000 0.320 78 G C -0.636 174.314 174.900 0.083 0.000 1.245 78 G CA -0.534 44.540 45.100 -0.043 0.000 0.935 78 G HN 0.818 nan 8.290 nan 0.000 0.476 79 E N 2.033 122.308 120.200 0.126 0.000 2.231 79 E HA 0.674 5.024 4.350 0.001 0.000 0.277 79 E C 0.725 177.343 176.600 0.031 0.000 0.999 79 E CA -0.079 56.328 56.400 0.011 0.000 0.827 79 E CB 1.538 31.039 29.700 -0.331 0.000 1.101 79 E HN 0.387 nan 8.360 nan 0.000 0.393 80 S N 1.304 117.011 115.700 0.011 0.000 4.150 80 S HA -0.367 4.104 4.470 0.001 0.000 0.575 80 S C 1.227 176.063 174.600 0.393 0.000 1.878 80 S CA 1.162 59.388 58.200 0.043 0.000 4.245 80 S CB -1.757 61.348 63.200 -0.158 0.000 0.231 80 S HN 0.833 nan 8.310 nan 0.000 0.469 81 C N 3.095 122.642 119.300 0.411 0.000 2.522 81 C HA 0.281 4.742 4.460 0.001 0.000 0.271 81 C C 2.687 177.936 174.990 0.432 0.000 1.425 81 C CA 0.203 59.515 59.018 0.491 0.000 1.751 81 C CB -1.985 26.108 27.740 0.589 0.000 1.775 81 C HN 0.940 nan 8.230 nan 0.000 0.557 82 G N 1.197 110.182 108.800 0.307 0.000 2.479 82 G HA2 -0.038 3.923 3.960 0.001 0.000 0.220 82 G HA3 -0.038 3.923 3.960 0.001 0.000 0.220 82 G C 1.728 176.722 174.900 0.158 0.000 1.115 82 G CA 1.031 46.254 45.100 0.204 0.000 0.757 82 G HN 0.561 nan 8.290 nan 0.000 0.560 83 G N 0.826 109.769 108.800 0.239 0.000 2.462 83 G HA2 -0.153 3.808 3.960 0.001 0.000 0.220 83 G HA3 -0.153 3.808 3.960 0.001 0.000 0.220 83 G C 1.721 176.701 174.900 0.134 0.000 1.121 83 G CA 0.654 45.935 45.100 0.301 0.000 0.758 83 G HN 0.457 nan 8.290 nan 0.000 0.559 84 L N 0.127 121.381 121.223 0.052 0.000 2.093 84 L HA -0.038 4.302 4.340 0.001 0.000 0.208 84 L C 2.686 179.503 176.870 -0.088 0.000 1.085 84 L CA 1.143 55.871 54.840 -0.186 0.000 0.755 84 L CB -0.390 41.299 42.059 -0.617 0.000 0.904 84 L HN 0.202 nan 8.230 nan 0.000 0.435 85 N N 0.150 118.939 118.700 0.148 0.000 2.166 85 N HA -0.178 4.563 4.740 0.001 0.000 0.186 85 N C 1.847 177.352 175.510 -0.009 0.000 1.019 85 N CA 1.227 54.354 53.050 0.128 0.000 0.856 85 N CB -0.187 38.349 38.487 0.082 0.000 0.993 85 N HN 0.239 nan 8.380 nan 0.000 0.426 86 I N 0.891 121.427 120.570 -0.058 0.000 2.163 86 I HA -0.307 3.864 4.170 0.001 0.000 0.243 86 I C 2.416 178.458 176.117 -0.124 0.000 1.085 86 I CA 1.146 62.399 61.300 -0.079 0.000 1.347 86 I CB -0.420 37.502 38.000 -0.131 0.000 1.044 86 I HN 0.205 nan 8.210 nan 0.000 0.408 87 A N 0.969 123.531 122.820 -0.429 0.000 1.877 87 A HA -0.180 4.141 4.320 0.001 0.000 0.216 87 A C 2.291 179.532 177.584 -0.572 0.000 1.186 87 A CA 1.533 52.921 52.037 -1.081 0.000 0.620 87 A CB -0.846 16.738 19.000 -2.359 0.000 0.822 87 A HN 0.380 nan 8.150 nan 0.000 0.443 88 I N -0.183 120.230 120.570 -0.262 0.000 2.163 88 I HA -0.318 3.852 4.170 0.001 0.000 0.243 88 I C 2.987 179.160 176.117 0.093 0.000 1.085 88 I CA 1.226 62.584 61.300 0.096 0.000 1.347 88 I CB -0.362 37.749 38.000 0.186 0.000 1.044 88 I HN 0.361 nan 8.210 nan 0.000 0.408 89 A N 0.597 123.462 122.820 0.075 0.000 1.933 89 A HA -0.154 4.167 4.320 0.001 0.000 0.218 89 A C 2.492 180.176 177.584 0.167 0.000 1.175 89 A CA 1.837 53.966 52.037 0.153 0.000 0.628 89 A CB -0.831 18.242 19.000 0.122 0.000 0.814 89 A HN 0.451 nan 8.150 nan 0.000 0.444 90 A N -0.590 122.306 122.820 0.126 0.000 2.067 90 A HA -0.098 4.223 4.320 0.001 0.000 0.219 90 A C 1.544 179.216 177.584 0.147 0.000 1.158 90 A CA 1.638 53.774 52.037 0.166 0.000 0.661 90 A CB -0.392 18.765 19.000 0.261 0.000 0.801 90 A HN 0.396 nan 8.150 nan 0.000 0.452 91 D N -0.819 119.661 120.400 0.135 0.000 2.363 91 D HA 0.020 4.661 4.640 0.001 0.000 0.226 91 D C 1.556 177.863 176.300 0.012 0.000 1.020 91 D CA 0.637 54.709 54.000 0.120 0.000 0.892 91 D CB 0.259 41.173 40.800 0.192 0.000 0.900 91 D HN 0.273 nan 8.370 nan 0.000 0.531 92 K N -0.803 119.558 120.400 -0.065 0.000 2.424 92 K HA 0.099 4.420 4.320 0.001 0.000 0.198 92 K C 0.145 176.386 176.600 -0.599 0.000 1.190 92 K CA 0.337 56.402 56.287 -0.369 0.000 0.935 92 K CB 0.768 32.980 32.500 -0.480 0.000 1.087 92 K HN 0.136 nan 8.250 nan 0.000 0.524 93 Y N -0.224 120.105 120.300 0.049 0.000 2.666 93 Y HA 0.117 4.667 4.550 0.000 0.000 0.264 93 Y C 1.390 177.311 175.900 0.034 0.000 1.054 93 Y CA -1.157 56.963 58.100 0.033 0.000 1.121 93 Y CB -0.166 38.308 38.460 0.024 0.000 1.190 93 Y HN 0.031 nan 8.280 nan 0.000 0.587 94 C N 1.163 120.536 119.300 0.121 0.000 2.403 94 C HA -0.193 4.268 4.460 0.001 0.000 0.277 94 C C 2.694 177.735 174.990 0.084 0.000 1.248 94 C CA 2.227 61.305 59.018 0.100 0.000 1.762 94 C CB -0.606 27.180 27.740 0.076 0.000 2.014 94 C HN 0.733 nan 8.230 nan 0.000 0.486 95 E N 0.815 121.064 120.200 0.083 0.000 2.338 95 E HA -0.163 4.188 4.350 0.001 0.000 0.197 95 E C 1.511 178.148 176.600 0.062 0.000 1.007 95 E CA 1.147 57.585 56.400 0.064 0.000 0.849 95 E CB -0.628 29.107 29.700 0.058 0.000 0.774 95 E HN 0.705 nan 8.360 nan 0.000 0.506 96 K N 0.486 120.936 120.400 0.083 0.000 2.404 96 K HA 0.288 4.609 4.320 0.001 0.000 0.194 96 K C 0.355 176.968 176.600 0.021 0.000 1.023 96 K CA 0.028 56.341 56.287 0.044 0.000 1.094 96 K CB 0.561 33.081 32.500 0.033 0.000 0.841 96 K HN 0.132 nan 8.250 nan 0.000 0.523 97 I N 0.989 121.580 120.570 0.035 0.000 2.359 97 I HA 0.133 4.304 4.170 0.001 0.000 0.284 97 I C 0.985 177.103 176.117 0.003 0.000 1.018 97 I CA -0.406 60.902 61.300 0.013 0.000 1.173 97 I CB 1.712 39.732 38.000 0.033 0.000 1.326 97 I HN -0.018 nan 8.210 nan 0.000 0.462 98 A N 5.301 128.114 122.820 -0.013 0.000 1.930 98 A HA 0.442 4.762 4.320 0.001 0.000 0.217 98 A C 1.070 178.644 177.584 -0.017 0.000 1.175 98 A CA 1.442 53.483 52.037 0.007 0.000 0.627 98 A CB 0.029 19.036 19.000 0.011 0.000 0.815 98 A HN 0.793 nan 8.150 nan 0.000 0.443 99 A N -2.830 119.954 122.820 -0.060 0.000 2.597 99 A HA 0.668 4.989 4.320 0.001 0.000 0.292 99 A C -0.772 176.758 177.584 -0.090 0.000 1.057 99 A CA 0.022 51.980 52.037 -0.132 0.000 0.674 99 A CB 0.096 18.954 19.000 -0.236 0.000 1.278 99 A HN 1.595 nan 8.150 nan 0.000 0.416 100 A N 0.353 123.125 122.820 -0.080 0.000 2.331 100 A HA 0.716 5.037 4.320 0.001 0.000 0.320 100 A C -0.902 176.614 177.584 -0.113 0.000 1.138 100 A CA -0.490 51.467 52.037 -0.134 0.000 0.790 100 A CB 1.167 20.079 19.000 -0.147 0.000 1.206 100 A HN 1.558 nan 8.150 nan 0.000 0.470 101 V N 2.576 122.373 119.914 -0.196 0.000 2.384 101 V HA 0.432 4.553 4.120 0.001 0.000 0.287 101 V C -1.025 174.933 176.094 -0.228 0.000 1.020 101 V CA -0.253 62.012 62.300 -0.058 0.000 0.850 101 V CB 0.775 32.605 31.823 0.011 0.000 0.987 101 V HN 0.696 nan 8.190 nan 0.000 0.436 102 F N 3.787 123.773 119.950 0.060 0.000 2.410 102 F HA 0.432 4.960 4.527 0.001 0.000 0.349 102 F C 0.487 176.267 175.800 -0.032 0.000 1.117 102 F CA -0.325 57.688 58.000 0.020 0.000 1.104 102 F CB 0.843 39.845 39.000 0.003 0.000 1.122 102 F HN 0.517 nan 8.300 nan 0.000 0.483 103 H N 5.474 124.556 119.070 0.019 0.000 2.725 103 H HA 0.221 4.777 4.556 0.001 0.000 0.283 103 H C -0.173 175.105 175.328 -0.083 0.000 1.110 103 H CA -0.538 55.492 56.048 -0.029 0.000 1.289 103 H CB 0.183 29.961 29.762 0.027 0.000 1.400 103 H HN 0.668 nan 8.280 nan 0.000 0.493 104 N N 2.492 121.140 118.700 -0.087 0.000 2.699 104 N HA -0.227 4.514 4.740 0.001 0.000 0.256 104 N C -0.614 174.992 175.510 0.160 0.000 0.993 104 N CA 1.179 54.242 53.050 0.023 0.000 0.759 104 N CB -0.796 37.607 38.487 -0.140 0.000 0.906 104 N HN 0.560 nan 8.380 nan 0.000 0.541 105 S N -0.960 114.900 115.700 0.267 0.000 2.568 105 S HA 0.646 5.117 4.470 0.001 0.000 0.302 105 S C 0.475 175.471 174.600 0.661 0.000 1.082 105 S CA -0.560 57.931 58.200 0.486 0.000 1.009 105 S CB 1.748 65.206 63.200 0.431 0.000 1.069 105 S HN 0.305 nan 8.310 nan 0.000 0.500 106 V N 2.592 122.941 119.914 0.725 0.000 2.788 106 V HA 0.423 4.543 4.120 0.001 0.000 0.307 106 V C -0.213 176.130 176.094 0.415 0.000 1.069 106 V CA -0.168 62.455 62.300 0.537 0.000 1.173 106 V CB 0.314 32.404 31.823 0.445 0.000 0.925 106 V HN 0.712 nan 8.190 nan 0.000 0.492 107 L N 6.810 128.182 121.223 0.247 0.000 2.457 107 L HA 0.666 5.007 4.340 0.001 0.000 0.252 107 L C -2.428 174.501 176.870 0.097 0.000 1.132 107 L CA -1.842 53.027 54.840 0.049 0.000 0.938 107 L CB 0.855 42.880 42.059 -0.056 0.000 1.246 107 L HN 0.587 nan 8.230 nan 0.000 0.476 108 P HA 0.243 nan 4.420 nan 0.000 0.271 108 P C -1.183 176.119 177.300 0.003 0.000 1.233 108 P CA -0.034 63.110 63.100 0.075 0.000 0.789 108 P CB 0.607 32.260 31.700 -0.079 0.000 0.951 109 D N -1.790 118.549 120.400 -0.103 0.000 2.689 109 D HA 0.315 4.956 4.640 0.001 0.000 0.255 109 D C 0.386 176.597 176.300 -0.150 0.000 1.113 109 D CA -0.441 53.217 54.000 -0.570 0.000 1.115 109 D CB -0.220 40.188 40.800 -0.654 0.000 1.334 109 D HN 0.344 nan 8.370 nan 0.000 0.621 110 T N -4.075 110.346 114.554 -0.221 0.000 3.010 110 T HA 0.190 4.541 4.350 0.001 0.000 0.257 110 T C 0.764 175.467 174.700 0.006 0.000 1.020 110 T CA -0.149 61.971 62.100 0.033 0.000 0.938 110 T CB 0.125 69.069 68.868 0.127 0.000 1.049 110 T HN 0.278 nan 8.240 nan 0.000 0.522 111 E N 0.883 120.982 120.200 -0.169 0.000 2.340 111 E HA 0.164 4.514 4.350 0.001 0.000 0.194 111 E C -0.103 176.176 176.600 -0.534 0.000 0.996 111 E CA 0.565 56.784 56.400 -0.302 0.000 0.869 111 E CB 0.315 29.759 29.700 -0.428 0.000 0.835 111 E HN 0.719 nan 8.360 nan 0.000 0.493 112 H N -1.796 116.995 119.070 -0.465 0.000 2.812 112 H HA 0.329 4.885 4.556 0.001 0.000 0.355 112 H C -0.050 174.495 175.328 -1.305 0.000 1.207 112 H CA -0.917 54.684 56.048 -0.745 0.000 1.217 112 H CB 0.889 30.026 29.762 -1.042 0.000 1.874 112 H HN -0.099 nan 8.280 nan 0.000 0.581 113 C N 1.929 120.689 119.300 -0.899 0.000 2.700 113 C HA 0.036 4.496 4.460 0.001 0.000 0.397 113 C C -0.789 173.937 174.990 -0.441 0.000 1.301 113 C CA -0.615 57.851 59.018 -0.921 0.000 2.219 113 C CB 0.397 28.003 27.740 -0.223 0.000 2.699 113 C HN 0.746 nan 8.230 nan 0.000 0.669 114 P HA -0.106 nan 4.420 nan 0.000 0.219 114 P C 1.454 178.745 177.300 -0.016 0.000 1.146 114 P CA 1.681 64.640 63.100 -0.234 0.000 0.808 114 P CB -0.051 31.364 31.700 -0.474 0.000 0.779 115 S N -2.708 112.992 115.700 -0.001 0.000 2.561 115 S HA -0.136 4.335 4.470 0.001 0.000 0.225 115 S C 1.856 176.523 174.600 0.112 0.000 0.977 115 S CA -0.021 58.212 58.200 0.056 0.000 0.926 115 S CB -1.414 61.813 63.200 0.044 0.000 0.769 115 S HN 0.063 nan 8.310 nan 0.000 0.533 116 Y N 3.500 123.794 120.300 -0.009 0.000 2.081 116 Y HA -0.241 4.310 4.550 0.001 0.000 0.280 116 Y C 2.432 178.398 175.900 0.111 0.000 1.163 116 Y CA 2.081 60.194 58.100 0.022 0.000 1.135 116 Y CB -0.677 37.777 38.460 -0.010 0.000 0.970 116 Y HN 0.272 nan 8.280 nan 0.000 0.498 117 V N -3.002 117.026 119.914 0.191 0.000 2.871 117 V HA -0.089 4.032 4.120 0.001 0.000 0.256 117 V C 1.993 178.175 176.094 0.147 0.000 1.082 117 V CA 1.391 63.837 62.300 0.242 0.000 1.105 117 V CB -1.117 30.944 31.823 0.397 0.000 0.713 117 V HN 0.218 nan 8.190 nan 0.000 0.473 118 V N 1.305 121.267 119.914 0.079 0.000 2.358 118 V HA -0.167 3.954 4.120 0.001 0.000 0.246 118 V C 2.585 178.634 176.094 -0.074 0.000 1.047 118 V CA 2.374 64.681 62.300 0.012 0.000 1.035 118 V CB -0.850 31.008 31.823 0.058 0.000 0.658 118 V HN 0.505 nan 8.190 nan 0.000 0.452 119 D N 0.219 120.573 120.400 -0.077 0.000 2.123 119 D HA -0.212 4.429 4.640 0.001 0.000 0.196 119 D C 2.133 178.302 176.300 -0.217 0.000 0.992 119 D CA 1.567 55.494 54.000 -0.122 0.000 0.833 119 D CB -0.194 40.552 40.800 -0.090 0.000 0.954 119 D HN 0.331 nan 8.370 nan 0.000 0.455 120 K N 0.759 120.962 120.400 -0.328 0.000 2.057 120 K HA -0.102 4.218 4.320 0.001 0.000 0.206 120 K C 2.021 178.364 176.600 -0.428 0.000 1.050 120 K CA 0.478 56.464 56.287 -0.503 0.000 0.935 120 K CB -0.654 31.253 32.500 -0.989 0.000 0.715 120 K HN 0.048 nan 8.250 nan 0.000 0.439 121 L N 0.282 121.199 121.223 -0.511 0.000 2.043 121 L HA -0.166 4.175 4.340 0.001 0.000 0.212 121 L C 1.891 178.572 176.870 -0.315 0.000 1.075 121 L CA 1.892 56.227 54.840 -0.841 0.000 0.752 121 L CB -0.492 40.982 42.059 -0.975 0.000 0.891 121 L HN 0.270 nan 8.230 nan 0.000 0.432 122 M N -0.823 118.691 119.600 -0.144 0.000 2.296 122 M HA -0.134 4.347 4.480 0.001 0.000 0.265 122 M C 2.130 178.410 176.300 -0.033 0.000 1.064 122 M CA 1.288 56.596 55.300 0.014 0.000 1.109 122 M CB -1.079 31.500 32.600 -0.035 0.000 1.396 122 M HN 0.416 nan 8.290 nan 0.000 0.430 123 E N -0.406 119.719 120.200 -0.125 0.000 2.072 123 E HA -0.094 4.256 4.350 0.001 0.000 0.190 123 E C 2.128 178.665 176.600 -0.106 0.000 0.982 123 E CA 0.973 57.298 56.400 -0.124 0.000 0.803 123 E CB 0.080 29.672 29.700 -0.180 0.000 0.755 123 E HN 0.252 nan 8.360 nan 0.000 0.453 124 V N 0.374 120.210 119.914 -0.129 0.000 2.548 124 V HA -0.131 3.990 4.120 0.001 0.000 0.249 124 V C 0.706 176.812 176.094 0.020 0.000 1.055 124 V CA 1.048 63.306 62.300 -0.070 0.000 1.065 124 V CB -0.069 31.705 31.823 -0.083 0.000 0.681 124 V HN 0.142 nan 8.190 nan 0.000 0.462 125 F N 2.363 122.236 119.950 -0.128 0.000 2.550 125 F HA 0.467 4.995 4.527 0.001 0.000 0.348 125 F C -1.936 173.906 175.800 0.071 0.000 1.219 125 F CA -2.144 55.796 58.000 -0.100 0.000 1.203 125 F CB 1.630 40.494 39.000 -0.227 0.000 1.436 125 F HN 0.005 nan 8.300 nan 0.000 0.541 126 P HA 0.007 nan 4.420 nan 0.000 0.239 126 P C -0.220 177.136 177.300 0.094 0.000 1.188 126 P CA 0.613 63.737 63.100 0.040 0.000 0.794 126 P CB 0.383 32.056 31.700 -0.044 0.000 0.937 127 D N -0.313 119.952 120.400 -0.225 0.000 2.454 127 D HA 0.110 4.751 4.640 0.001 0.000 0.225 127 D C -0.465 175.791 176.300 -0.073 0.000 1.081 127 D CA -0.662 53.281 54.000 -0.095 0.000 0.864 127 D CB 0.085 40.774 40.800 -0.184 0.000 1.040 127 D HN -0.137 nan 8.370 nan 0.000 0.517 128 W N 4.541 125.855 121.300 0.023 0.000 3.400 128 W HA 0.257 4.918 4.660 0.001 0.000 0.347 128 W C 1.405 178.012 176.519 0.147 0.000 1.218 128 W CA -0.482 56.982 57.345 0.199 0.000 1.837 128 W CB -0.354 29.274 29.460 0.280 0.000 1.067 128 W HN 0.449 nan 8.180 nan 0.000 0.701 129 K N 0.133 120.671 120.400 0.230 0.000 1.979 129 K HA -0.307 4.013 4.320 0.001 0.000 0.143 129 K C 0.813 177.505 176.600 0.153 0.000 1.185 129 K CA 2.085 58.462 56.287 0.150 0.000 0.336 129 K CB -1.525 31.055 32.500 0.132 0.000 0.680 129 K HN 0.196 nan 8.250 nan 0.000 0.783 130 D N 1.480 121.959 120.400 0.132 0.000 2.328 130 D HA 0.036 4.677 4.640 0.001 0.000 0.221 130 D C -0.076 176.256 176.300 0.053 0.000 1.072 130 D CA 0.295 54.344 54.000 0.082 0.000 0.850 130 D CB -0.310 40.527 40.800 0.061 0.000 0.922 130 D HN 0.261 nan 8.370 nan 0.000 0.516 131 T N 1.335 115.947 114.554 0.097 0.000 2.934 131 T HA 0.252 4.603 4.350 0.001 0.000 0.306 131 T C 0.607 175.168 174.700 -0.232 0.000 1.042 131 T CA 0.294 62.373 62.100 -0.034 0.000 1.145 131 T CB 0.822 69.732 68.868 0.070 0.000 0.982 131 T HN 0.374 nan 8.240 nan 0.000 0.544 132 T N 0.824 115.185 114.554 -0.321 0.000 2.940 132 T HA 0.705 5.055 4.350 0.001 0.000 0.288 132 T C -1.117 173.288 174.700 -0.491 0.000 1.033 132 T CA -0.833 61.106 62.100 -0.268 0.000 1.033 132 T CB 0.887 69.709 68.868 -0.076 0.000 1.079 132 T HN 0.466 nan 8.240 nan 0.000 0.496 133 Y N 0.459 120.808 120.300 0.082 0.000 2.576 133 Y HA 0.738 5.288 4.550 0.001 0.000 0.346 133 Y C -0.425 175.566 175.900 0.151 0.000 1.018 133 Y CA -1.454 56.659 58.100 0.021 0.000 1.050 133 Y CB 1.984 40.390 38.460 -0.090 0.000 1.280 133 Y HN 0.925 nan 8.280 nan 0.000 0.474 134 F N -1.785 118.250 119.950 0.141 0.000 2.711 134 F HA 0.880 5.408 4.527 0.001 0.000 0.313 134 F C -0.979 174.874 175.800 0.089 0.000 1.141 134 F CA -1.221 56.834 58.000 0.093 0.000 0.941 134 F CB 1.375 40.418 39.000 0.072 0.000 1.349 134 F HN 0.404 nan 8.300 nan 0.000 0.464 135 T N -0.514 114.157 114.554 0.194 0.000 2.893 135 T HA 0.795 5.146 4.350 0.001 0.000 0.291 135 T C -1.406 173.459 174.700 0.276 0.000 1.028 135 T CA -0.627 61.505 62.100 0.054 0.000 0.995 135 T CB 1.920 70.780 68.868 -0.014 0.000 1.051 135 T HN 1.243 nan 8.240 nan 0.000 0.470 136 Y N -1.432 118.914 120.300 0.076 0.000 2.615 136 Y HA 0.803 5.353 4.550 0.001 0.000 0.341 136 Y C -0.879 175.059 175.900 0.064 0.000 1.089 136 Y CA -1.260 56.904 58.100 0.108 0.000 1.049 136 Y CB 1.054 39.615 38.460 0.168 0.000 1.296 136 Y HN 0.654 nan 8.280 nan 0.000 0.470 137 T N 2.506 117.186 114.554 0.210 0.000 2.797 137 T HA 0.577 4.928 4.350 0.001 0.000 0.279 137 T C -1.240 173.584 174.700 0.206 0.000 0.991 137 T CA -0.678 61.480 62.100 0.097 0.000 0.979 137 T CB 1.092 70.007 68.868 0.078 0.000 0.943 137 T HN 0.603 nan 8.240 nan 0.000 0.444 138 K N 2.252 122.738 120.400 0.144 0.000 2.553 138 K HA 0.405 4.725 4.320 0.001 0.000 0.250 138 K C -0.967 175.700 176.600 0.112 0.000 0.953 138 K CA -0.460 55.937 56.287 0.184 0.000 0.800 138 K CB 0.892 33.581 32.500 0.314 0.000 1.243 138 K HN 0.445 nan 8.250 nan 0.000 0.435 139 D N 3.578 124.035 120.400 0.095 0.000 2.708 139 D HA -0.193 4.447 4.640 0.001 0.000 0.236 139 D C 0.599 176.929 176.300 0.049 0.000 1.146 139 D CA 2.135 56.175 54.000 0.067 0.000 0.662 139 D CB -1.111 39.729 40.800 0.067 0.000 1.059 139 D HN 1.054 nan 8.370 nan 0.000 0.428 140 G N -1.282 107.546 108.800 0.046 0.000 2.159 140 G HA2 -0.337 3.623 3.960 0.001 0.000 0.256 140 G HA3 -0.337 3.623 3.960 0.001 0.000 0.256 140 G C 0.254 175.165 174.900 0.019 0.000 0.977 140 G CA 0.674 45.792 45.100 0.031 0.000 0.652 140 G HN 0.376 nan 8.290 nan 0.000 0.531 141 K N 0.564 120.974 120.400 0.016 0.000 2.259 141 K HA 0.509 4.830 4.320 0.001 0.000 0.249 141 K C -0.262 176.307 176.600 -0.051 0.000 0.942 141 K CA -0.753 55.528 56.287 -0.009 0.000 0.816 141 K CB 1.585 34.086 32.500 0.002 0.000 1.155 141 K HN 0.200 nan 8.250 nan 0.000 0.428 142 E N 2.554 122.709 120.200 -0.075 0.000 2.194 142 E HA 0.294 4.645 4.350 0.001 0.000 0.284 142 E C -0.012 176.457 176.600 -0.219 0.000 1.035 142 E CA -0.289 56.032 56.400 -0.132 0.000 0.836 142 E CB 0.895 30.540 29.700 -0.092 0.000 1.070 142 E HN 0.399 nan 8.360 nan 0.000 0.401 143 I N 1.767 122.084 120.570 -0.423 0.000 2.441 143 I HA 0.154 4.325 4.170 0.001 0.000 0.295 143 I C 0.242 176.021 176.117 -0.563 0.000 0.994 143 I CA -0.589 60.377 61.300 -0.557 0.000 1.144 143 I CB 1.800 39.283 38.000 -0.862 0.000 1.314 143 I HN 0.150 nan 8.210 nan 0.000 0.445 144 T N 4.806 119.103 114.554 -0.427 0.000 2.728 144 T HA 0.396 4.747 4.350 0.001 0.000 0.296 144 T C 0.373 174.763 174.700 -0.516 0.000 0.940 144 T CA -0.491 61.367 62.100 -0.404 0.000 1.013 144 T CB 0.944 69.632 68.868 -0.300 0.000 0.912 144 T HN 0.792 nan 8.240 nan 0.000 0.484 145 G N 2.517 110.824 108.800 -0.822 0.000 2.462 145 G HA2 0.765 4.726 3.960 0.001 0.000 0.319 145 G HA3 0.765 4.726 3.960 0.001 0.000 0.319 145 G C -0.766 173.653 174.900 -0.803 0.000 1.171 145 G CA -0.870 43.579 45.100 -1.084 0.000 0.920 145 G HN 0.855 nan 8.290 nan 0.000 0.499 146 L N -2.002 119.025 121.223 -0.327 0.000 2.415 146 L HA 0.884 5.224 4.340 0.001 0.000 0.256 146 L C -1.041 175.877 176.870 0.081 0.000 1.010 146 L CA -1.243 53.508 54.840 -0.149 0.000 0.826 146 L CB 2.598 44.521 42.059 -0.226 0.000 1.405 146 L HN 0.467 nan 8.230 nan 0.000 0.410 147 K N 2.706 123.117 120.400 0.018 0.000 2.535 147 K HA 0.544 4.865 4.320 0.001 0.000 0.253 147 K C -1.130 175.483 176.600 0.022 0.000 0.953 147 K CA -0.645 55.676 56.287 0.056 0.000 0.863 147 K CB 1.585 34.107 32.500 0.037 0.000 1.111 147 K HN 0.735 nan 8.250 nan 0.000 0.431 148 L N 3.149 124.448 121.223 0.127 0.000 2.540 148 L HA 0.085 4.426 4.340 0.001 0.000 0.276 148 L C 1.134 178.121 176.870 0.195 0.000 1.212 148 L CA -0.012 54.956 54.840 0.214 0.000 0.893 148 L CB 0.294 42.540 42.059 0.312 0.000 1.138 148 L HN 0.758 nan 8.230 nan 0.000 0.491 149 G N 1.990 110.901 108.800 0.186 0.000 2.483 149 G HA2 0.127 4.088 3.960 0.001 0.000 0.248 149 G HA3 0.127 4.088 3.960 0.001 0.000 0.248 149 G C 0.583 175.691 174.900 0.347 0.000 1.248 149 G CA -0.498 44.694 45.100 0.155 0.000 0.838 149 G HN 0.493 nan 8.290 nan 0.000 0.566 150 F N 0.990 121.002 119.950 0.104 0.000 2.234 150 F HA -0.038 4.490 4.527 0.001 0.000 0.299 150 F C 2.947 178.871 175.800 0.206 0.000 1.087 150 F CA 1.339 59.432 58.000 0.156 0.000 1.340 150 F CB -1.076 37.988 39.000 0.107 0.000 1.031 150 F HN 0.383 nan 8.300 nan 0.000 0.500 151 T N 0.755 115.499 114.554 0.316 0.000 2.777 151 T HA -0.153 4.198 4.350 0.001 0.000 0.266 151 T C 2.152 176.954 174.700 0.169 0.000 1.040 151 T CA 0.938 63.154 62.100 0.194 0.000 1.141 151 T CB -0.610 68.339 68.868 0.136 0.000 0.868 151 T HN 0.121 nan 8.240 nan 0.000 0.444 152 L N 1.032 122.374 121.223 0.200 0.000 2.012 152 L HA -0.018 4.323 4.340 0.001 0.000 0.210 152 L C 2.162 179.152 176.870 0.201 0.000 1.073 152 L CA 1.587 56.538 54.840 0.185 0.000 0.748 152 L CB -0.629 41.559 42.059 0.215 0.000 0.891 152 L HN 0.241 nan 8.230 nan 0.000 0.431 153 L N -0.870 120.531 121.223 0.298 0.000 2.012 153 L HA -0.256 4.085 4.340 0.001 0.000 0.210 153 L C 2.817 179.870 176.870 0.303 0.000 1.073 153 L CA 1.801 56.876 54.840 0.392 0.000 0.748 153 L CB -0.590 41.711 42.059 0.402 0.000 0.891 153 L HN 0.295 nan 8.230 nan 0.000 0.431 154 R N 0.116 120.674 120.500 0.095 0.000 2.075 154 R HA -0.160 4.181 4.340 0.001 0.000 0.232 154 R C 2.108 178.337 176.300 -0.118 0.000 1.126 154 R CA 1.650 57.547 56.100 -0.339 0.000 0.963 154 R CB 0.038 30.014 30.300 -0.539 0.000 0.858 154 R HN 0.427 nan 8.270 nan 0.000 0.435 155 E N -1.159 119.031 120.200 -0.017 0.000 2.216 155 E HA -0.025 4.326 4.350 0.001 0.000 0.192 155 E C 1.154 177.765 176.600 0.018 0.000 0.973 155 E CA 0.922 57.322 56.400 -0.000 0.000 0.851 155 E CB 0.264 29.977 29.700 0.021 0.000 0.804 155 E HN 0.407 nan 8.360 nan 0.000 0.477 156 N N -0.700 118.017 118.700 0.029 0.000 2.460 156 N HA 0.068 4.809 4.740 0.001 0.000 0.193 156 N C 1.152 176.601 175.510 -0.101 0.000 1.080 156 N CA 0.194 53.216 53.050 -0.046 0.000 0.869 156 N CB 0.457 38.891 38.487 -0.088 0.000 1.201 156 N HN -0.068 nan 8.380 nan 0.000 0.457 157 L N -1.024 120.205 121.223 0.010 0.000 2.286 157 L HA 0.192 4.533 4.340 0.001 0.000 0.203 157 L C 0.179 177.004 176.870 -0.075 0.000 1.068 157 L CA 1.029 55.865 54.840 -0.007 0.000 0.811 157 L CB -0.039 42.113 42.059 0.156 0.000 0.989 157 L HN 0.156 nan 8.230 nan 0.000 0.467 158 Y N -0.873 119.469 120.300 0.070 0.000 2.751 158 Y HA 0.161 4.712 4.550 0.001 0.000 0.289 158 Y C 1.907 177.804 175.900 -0.005 0.000 1.110 158 Y CA -0.349 57.791 58.100 0.067 0.000 1.251 158 Y CB -0.738 37.810 38.460 0.146 0.000 1.178 158 Y HN 0.006 nan 8.280 nan 0.000 0.540 159 T N 0.092 114.687 114.554 0.067 0.000 2.649 159 T HA -0.226 4.125 4.350 0.001 0.000 0.268 159 T C 1.466 176.173 174.700 0.012 0.000 1.036 159 T CA 1.644 63.755 62.100 0.018 0.000 1.157 159 T CB -0.151 68.719 68.868 0.004 0.000 0.861 159 T HN 0.371 nan 8.240 nan 0.000 0.445 160 L N 0.140 121.375 121.223 0.020 0.000 2.857 160 L HA 0.284 4.625 4.340 0.001 0.000 0.249 160 L C 0.289 177.183 176.870 0.039 0.000 1.172 160 L CA -0.613 54.237 54.840 0.016 0.000 0.980 160 L CB 0.173 42.232 42.059 0.000 0.000 1.299 160 L HN 0.256 nan 8.230 nan 0.000 0.535 161 C N 0.927 120.278 119.300 0.085 0.000 2.595 161 C HA 0.484 4.945 4.460 0.001 0.000 0.384 161 C C 1.538 176.597 174.990 0.113 0.000 1.289 161 C CA -0.780 58.317 59.018 0.131 0.000 2.372 161 C CB 0.562 28.469 27.740 0.278 0.000 2.593 161 C HN 0.516 nan 8.230 nan 0.000 0.639 162 G N 0.797 109.664 108.800 0.111 0.000 2.606 162 G HA2 0.419 4.380 3.960 0.001 0.000 0.252 162 G HA3 0.419 4.380 3.960 0.001 0.000 0.252 162 G C -0.832 174.134 174.900 0.109 0.000 1.206 162 G CA 0.095 45.248 45.100 0.088 0.000 0.861 162 G HN 0.703 nan 8.290 nan 0.000 0.561 163 P HA -0.091 nan 4.420 nan 0.000 0.218 163 P C 1.627 178.973 177.300 0.076 0.000 1.148 163 P CA 1.809 64.973 63.100 0.106 0.000 0.822 163 P CB -0.088 31.651 31.700 0.065 0.000 0.784 164 E N -0.110 120.120 120.200 0.049 0.000 2.208 164 E HA -0.184 4.167 4.350 0.001 0.000 0.193 164 E C 1.538 178.146 176.600 0.014 0.000 0.988 164 E CA 1.515 57.921 56.400 0.009 0.000 0.828 164 E CB -0.755 28.956 29.700 0.018 0.000 0.763 164 E HN 0.499 nan 8.360 nan 0.000 0.478 165 E N -0.008 120.248 120.200 0.094 0.000 2.076 165 E HA -0.135 4.216 4.350 0.001 0.000 0.190 165 E C 1.941 178.572 176.600 0.053 0.000 0.979 165 E CA 0.949 57.443 56.400 0.157 0.000 0.807 165 E CB -0.416 29.447 29.700 0.272 0.000 0.761 165 E HN 0.236 nan 8.360 nan 0.000 0.454 166 Y N 2.368 122.605 120.300 -0.105 0.000 2.207 166 Y HA -0.266 4.285 4.550 0.001 0.000 0.287 166 Y C 2.183 177.861 175.900 -0.370 0.000 1.156 166 Y CA 1.888 59.794 58.100 -0.322 0.000 1.182 166 Y CB -0.131 38.220 38.460 -0.181 0.000 0.979 166 Y HN -0.040 nan 8.280 nan 0.000 0.521 167 E N 0.285 120.247 120.200 -0.398 0.000 2.077 167 E HA -0.181 4.169 4.350 0.001 0.000 0.193 167 E C 2.194 178.487 176.600 -0.511 0.000 0.989 167 E CA 1.699 57.800 56.400 -0.498 0.000 0.800 167 E CB -0.598 28.938 29.700 -0.274 0.000 0.746 167 E HN 0.600 nan 8.360 nan 0.000 0.452 168 L N -0.209 120.772 121.223 -0.404 0.000 2.042 168 L HA -0.217 4.124 4.340 0.001 0.000 0.210 168 L C 2.453 178.895 176.870 -0.713 0.000 1.076 168 L CA 1.238 55.774 54.840 -0.505 0.000 0.749 168 L CB -0.546 41.293 42.059 -0.365 0.000 0.893 168 L HN 0.250 nan 8.230 nan 0.000 0.432 169 A N -0.204 122.252 122.820 -0.605 0.000 1.898 169 A HA -0.200 4.121 4.320 0.001 0.000 0.216 169 A C 2.307 179.525 177.584 -0.610 0.000 1.181 169 A CA 1.475 53.182 52.037 -0.549 0.000 0.620 169 A CB -0.299 18.269 19.000 -0.720 0.000 0.819 169 A HN 0.302 nan 8.150 nan 0.000 0.442 170 K N -0.923 118.968 120.400 -0.849 0.000 2.057 170 K HA -0.091 4.230 4.320 0.001 0.000 0.207 170 K C 2.055 178.332 176.600 -0.539 0.000 1.049 170 K CA 1.707 57.394 56.287 -1.000 0.000 0.931 170 K CB -0.291 31.380 32.500 -1.382 0.000 0.714 170 K HN 0.521 nan 8.250 nan 0.000 0.440 171 M N 0.182 119.476 119.600 -0.510 0.000 2.156 171 M HA -0.108 4.373 4.480 0.001 0.000 0.264 171 M C 1.884 177.963 176.300 -0.369 0.000 1.067 171 M CA 1.479 56.553 55.300 -0.377 0.000 1.131 171 M CB 0.054 32.419 32.600 -0.392 0.000 1.368 171 M HN 0.084 nan 8.290 nan 0.000 0.416 172 L N -1.064 119.830 121.223 -0.550 0.000 2.575 172 L HA 0.120 4.461 4.340 0.001 0.000 0.228 172 L C 1.003 177.710 176.870 -0.272 0.000 1.075 172 L CA -0.229 54.257 54.840 -0.591 0.000 0.867 172 L CB -0.117 41.113 42.059 -1.381 0.000 1.097 172 L HN 0.246 nan 8.230 nan 0.000 0.485 173 T N -0.235 114.211 114.554 -0.180 0.000 2.940 173 T HA 0.291 4.642 4.350 0.001 0.000 0.309 173 T C 0.167 174.885 174.700 0.031 0.000 1.056 173 T CA -0.276 61.827 62.100 0.004 0.000 1.137 173 T CB 1.171 70.022 68.868 -0.029 0.000 0.976 173 T HN 0.154 nan 8.240 nan 0.000 0.547 174 R N 0.985 121.531 120.500 0.077 0.000 2.919 174 R HA 0.449 4.790 4.340 0.001 0.000 0.260 174 R C -0.103 176.255 176.300 0.096 0.000 1.067 174 R CA -1.328 54.814 56.100 0.069 0.000 1.003 174 R CB 1.589 31.934 30.300 0.076 0.000 1.192 174 R HN 0.828 nan 8.270 nan 0.000 0.488 175 K N 0.284 120.735 120.400 0.085 0.000 2.485 175 K HA 0.310 4.630 4.320 0.001 0.000 0.277 175 K C -0.116 176.580 176.600 0.159 0.000 0.990 175 K CA -0.073 56.311 56.287 0.162 0.000 0.994 175 K CB 0.580 33.167 32.500 0.145 0.000 0.906 175 K HN 0.684 nan 8.250 nan 0.000 0.488 176 G N -0.001 108.884 108.800 0.141 0.000 2.782 176 G HA2 0.498 4.459 3.960 0.001 0.000 0.304 176 G HA3 0.498 4.459 3.960 0.001 0.000 0.304 176 G C -1.576 173.231 174.900 -0.154 0.000 1.315 176 G CA -0.772 44.332 45.100 0.008 0.000 0.791 176 G HN 0.628 nan 8.290 nan 0.000 0.519 177 S N -1.727 113.742 115.700 -0.385 0.000 2.537 177 S HA 0.408 4.879 4.470 0.001 0.000 0.271 177 S C 0.375 174.633 174.600 -0.570 0.000 1.148 177 S CA -0.623 57.192 58.200 -0.641 0.000 0.868 177 S CB 1.469 63.946 63.200 -1.205 0.000 1.115 177 S HN 0.501 nan 8.310 nan 0.000 0.461 178 L N 2.961 124.016 121.223 -0.280 0.000 2.418 178 L HA 0.312 4.653 4.340 0.001 0.000 0.218 178 L C 0.053 177.105 176.870 0.304 0.000 1.125 178 L CA 0.359 55.261 54.840 0.103 0.000 0.835 178 L CB -0.461 41.653 42.059 0.092 0.000 0.953 178 L HN 0.879 nan 8.230 nan 0.000 0.454 179 F N -0.214 119.782 119.950 0.077 0.000 3.067 179 F HA -0.363 4.165 4.527 0.002 0.000 0.279 179 F C 1.767 177.632 175.800 0.108 0.000 0.945 179 F CA 0.897 58.953 58.000 0.093 0.000 0.948 179 F CB -2.070 37.044 39.000 0.189 0.000 0.898 179 F HN 0.246 nan 8.300 nan 0.000 0.746 180 Q N 1.600 121.478 119.800 0.129 0.000 2.084 180 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 180 Q C 2.317 178.359 176.000 0.070 0.000 0.978 180 Q CA 1.980 57.838 55.803 0.092 0.000 0.844 180 Q CB -0.048 28.692 28.738 0.002 0.000 0.898 180 Q HN 0.705 nan 8.270 nan 0.000 0.426 181 N N 0.439 119.162 118.700 0.037 0.000 2.331 181 N HA -0.149 4.592 4.740 0.001 0.000 0.180 181 N C 1.587 177.130 175.510 0.055 0.000 1.019 181 N CA 1.084 54.149 53.050 0.024 0.000 0.881 181 N CB -0.297 38.181 38.487 -0.014 0.000 0.972 181 N HN 0.298 nan 8.380 nan 0.000 0.435 182 I N 1.210 121.843 120.570 0.106 0.000 2.286 182 I HA -0.053 4.118 4.170 0.001 0.000 0.245 182 I C 2.476 178.655 176.117 0.102 0.000 1.104 182 I CA 0.392 61.762 61.300 0.117 0.000 1.397 182 I CB -1.158 36.950 38.000 0.180 0.000 1.072 182 I HN 0.057 nan 8.210 nan 0.000 0.417 183 L N 1.145 122.449 121.223 0.135 0.000 2.042 183 L HA -0.198 4.143 4.340 0.001 0.000 0.210 183 L C 2.785 179.668 176.870 0.022 0.000 1.076 183 L CA 1.485 56.368 54.840 0.072 0.000 0.749 183 L CB -0.695 41.416 42.059 0.088 0.000 0.893 183 L HN 0.209 nan 8.230 nan 0.000 0.432 184 A N -0.355 122.488 122.820 0.039 0.000 2.070 184 A HA -0.191 4.129 4.320 0.001 0.000 0.220 184 A C 2.180 179.789 177.584 0.041 0.000 1.159 184 A CA 1.534 53.591 52.037 0.033 0.000 0.656 184 A CB -0.249 18.772 19.000 0.034 0.000 0.800 184 A HN 0.378 nan 8.150 nan 0.000 0.453 185 K N -1.135 119.287 120.400 0.037 0.000 2.358 185 K HA 0.103 4.424 4.320 0.001 0.000 0.197 185 K C 0.834 177.453 176.600 0.031 0.000 1.025 185 K CA -0.331 55.979 56.287 0.038 0.000 1.104 185 K CB 0.339 32.857 32.500 0.031 0.000 0.855 185 K HN 0.366 nan 8.250 nan 0.000 0.531 186 R N 2.487 122.993 120.500 0.010 0.000 2.490 186 R HA 0.114 4.455 4.340 0.001 0.000 0.280 186 R C -2.490 173.804 176.300 -0.009 0.000 1.077 186 R CA -1.642 54.444 56.100 -0.023 0.000 1.065 186 R CB 0.321 30.573 30.300 -0.081 0.000 1.003 186 R HN -0.198 nan 8.270 nan 0.000 0.470 187 P HA -0.085 nan 4.420 nan 0.000 0.266 187 P C -0.656 176.654 177.300 0.016 0.000 1.193 187 P CA 0.275 63.382 63.100 0.013 0.000 0.770 187 P CB 0.194 31.881 31.700 -0.020 0.000 0.836 188 F N 1.420 121.248 119.950 -0.205 0.000 2.545 188 F HA 0.120 4.647 4.527 0.001 0.000 0.348 188 F C 1.073 176.732 175.800 -0.236 0.000 1.163 188 F CA -0.214 57.635 58.000 -0.251 0.000 1.331 188 F CB -0.743 38.185 39.000 -0.121 0.000 1.138 188 F HN 0.174 nan 8.300 nan 0.000 0.602 189 F N 0.268 120.299 119.950 0.134 0.000 2.563 189 F HA 0.191 4.719 4.527 0.001 0.000 0.363 189 F C 1.052 176.956 175.800 0.173 0.000 1.123 189 F CA -0.623 57.438 58.000 0.102 0.000 1.307 189 F CB -0.159 38.846 39.000 0.009 0.000 1.115 189 F HN 0.385 nan 8.300 nan 0.000 0.592 190 T N -0.468 114.305 114.554 0.366 0.000 2.922 190 T HA 0.324 4.675 4.350 0.001 0.000 0.285 190 T C 0.863 175.700 174.700 0.228 0.000 1.005 190 T CA -0.915 61.326 62.100 0.234 0.000 1.061 190 T CB 1.342 70.307 68.868 0.162 0.000 1.007 190 T HN 0.639 nan 8.240 nan 0.000 0.502 191 K N 1.062 121.553 120.400 0.151 0.000 2.097 191 K HA -0.079 4.242 4.320 0.001 0.000 0.205 191 K C 2.057 178.710 176.600 0.089 0.000 1.050 191 K CA 1.513 57.869 56.287 0.115 0.000 0.938 191 K CB -0.045 32.502 32.500 0.078 0.000 0.718 191 K HN 0.705 nan 8.250 nan 0.000 0.442 192 E N 0.200 120.447 120.200 0.080 0.000 2.150 192 E HA -0.086 4.265 4.350 0.001 0.000 0.193 192 E C 1.773 178.415 176.600 0.070 0.000 0.985 192 E CA 1.155 57.591 56.400 0.060 0.000 0.814 192 E CB -0.104 29.624 29.700 0.047 0.000 0.752 192 E HN 0.398 nan 8.360 nan 0.000 0.466 193 G N -0.039 108.825 108.800 0.107 0.000 2.548 193 G HA2 -0.160 3.800 3.960 0.001 0.000 0.221 193 G HA3 -0.160 3.800 3.960 0.001 0.000 0.221 193 G C 1.151 176.150 174.900 0.165 0.000 1.796 193 G CA 0.208 45.382 45.100 0.124 0.000 0.889 193 G HN 0.216 nan 8.290 nan 0.000 0.599 194 Y N 2.090 122.442 120.300 0.087 0.000 2.114 194 Y HA -0.111 4.440 4.550 0.001 0.000 0.282 194 Y C 2.708 178.680 175.900 0.120 0.000 1.165 194 Y CA 1.965 60.113 58.100 0.081 0.000 1.148 194 Y CB -0.677 37.809 38.460 0.042 0.000 0.972 194 Y HN 0.159 nan 8.280 nan 0.000 0.504 195 G N -1.239 107.573 108.800 0.021 0.000 2.470 195 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 195 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 195 G C 1.751 176.608 174.900 -0.072 0.000 1.121 195 G CA 1.240 46.312 45.100 -0.046 0.000 0.766 195 G HN 0.556 nan 8.290 nan 0.000 0.553 196 S N 0.110 115.792 115.700 -0.030 0.000 2.496 196 S HA 0.172 4.643 4.470 0.001 0.000 0.224 196 S C 1.268 175.842 174.600 -0.044 0.000 0.996 196 S CA -0.055 58.130 58.200 -0.024 0.000 0.927 196 S CB -0.422 62.784 63.200 0.011 0.000 0.774 196 S HN 0.576 nan 8.310 nan 0.000 0.524 197 I N -0.620 119.912 120.570 -0.063 0.000 2.720 197 I HA 0.443 4.614 4.170 0.001 0.000 0.287 197 I C -0.187 175.871 176.117 -0.099 0.000 1.090 197 I CA -1.002 60.267 61.300 -0.051 0.000 1.384 197 I CB 0.628 38.627 38.000 -0.001 0.000 1.420 197 I HN -0.225 nan 8.210 nan 0.000 0.575 198 K N 5.072 125.401 120.400 -0.118 0.000 2.350 198 K HA 0.283 4.603 4.320 0.001 0.000 0.279 198 K C -0.759 175.741 176.600 -0.166 0.000 1.027 198 K CA 0.055 56.212 56.287 -0.216 0.000 0.969 198 K CB 0.641 32.868 32.500 -0.455 0.000 0.954 198 K HN 0.625 nan 8.250 nan 0.000 0.474 199 K N 3.141 123.475 120.400 -0.109 0.000 2.463 199 K HA 0.413 4.734 4.320 0.001 0.000 0.255 199 K C -0.671 175.997 176.600 0.114 0.000 0.942 199 K CA -0.688 55.662 56.287 0.104 0.000 0.814 199 K CB 1.230 33.767 32.500 0.060 0.000 1.122 199 K HN 0.278 nan 8.250 nan 0.000 0.425 200 I N 2.839 123.564 120.570 0.258 0.000 2.389 200 I HA 0.223 4.394 4.170 0.001 0.000 0.288 200 I C -0.956 175.426 176.117 0.442 0.000 0.999 200 I CA -0.668 60.810 61.300 0.296 0.000 1.129 200 I CB 0.821 38.988 38.000 0.278 0.000 1.288 200 I HN 0.480 nan 8.210 nan 0.000 0.444 201 Y N 6.698 127.159 120.300 0.270 0.000 2.342 201 Y HA 0.692 5.243 4.550 0.001 0.000 0.338 201 Y C -0.758 175.353 175.900 0.351 0.000 0.965 201 Y CA -0.657 57.605 58.100 0.269 0.000 1.159 201 Y CB 1.118 39.618 38.460 0.067 0.000 1.157 201 Y HN 0.313 nan 8.280 nan 0.000 0.486 202 V N 7.378 127.372 119.914 0.133 0.000 2.459 202 V HA 0.469 4.590 4.120 0.001 0.000 0.295 202 V C -0.806 175.386 176.094 0.163 0.000 1.029 202 V CA -0.714 61.714 62.300 0.214 0.000 0.874 202 V CB 1.032 32.907 31.823 0.088 0.000 0.985 202 V HN 0.827 nan 8.190 nan 0.000 0.438 203 W N 2.681 123.972 121.300 -0.015 0.000 3.005 203 W HA 0.704 5.365 4.660 0.001 0.000 0.343 203 W C -1.470 175.059 176.519 0.015 0.000 1.243 203 W CA -0.970 56.369 57.345 -0.010 0.000 1.186 203 W CB 1.382 30.947 29.460 0.175 0.000 1.453 203 W HN 0.575 nan 8.180 nan 0.000 0.575 204 T N 0.919 115.401 114.554 -0.119 0.000 2.876 204 T HA 0.258 4.609 4.350 0.001 0.000 0.289 204 T C 0.292 174.823 174.700 -0.280 0.000 1.014 204 T CA -0.069 61.806 62.100 -0.376 0.000 0.986 204 T CB 1.107 69.856 68.868 -0.199 0.000 1.021 204 T HN 0.424 nan 8.240 nan 0.000 0.458 205 D N 2.882 122.966 120.400 -0.528 0.000 2.352 205 D HA 0.002 4.643 4.640 0.001 0.000 0.232 205 D C 1.025 177.327 176.300 0.003 0.000 1.055 205 D CA 0.403 54.311 54.000 -0.153 0.000 0.891 205 D CB 0.268 40.952 40.800 -0.194 0.000 0.897 205 D HN 0.358 nan 8.370 nan 0.000 0.529 206 Q N 0.272 120.053 119.800 -0.031 0.000 2.247 206 Q HA 0.072 4.413 4.340 0.001 0.000 0.204 206 Q C -0.136 175.886 176.000 0.036 0.000 0.872 206 Q CA -0.041 55.765 55.803 0.004 0.000 0.951 206 Q CB 0.146 28.867 28.738 -0.029 0.000 1.099 206 Q HN 0.387 nan 8.270 nan 0.000 0.501 207 D N 1.606 122.058 120.400 0.087 0.000 2.401 207 D HA -0.051 4.590 4.640 0.001 0.000 0.254 207 D C 0.482 176.825 176.300 0.072 0.000 1.192 207 D CA 0.320 54.385 54.000 0.109 0.000 0.885 207 D CB 0.890 41.828 40.800 0.230 0.000 1.147 207 D HN -0.042 nan 8.370 nan 0.000 0.478 208 E N 3.479 123.674 120.200 -0.009 0.000 2.479 208 E HA 0.049 4.399 4.350 0.001 0.000 0.193 208 E C 1.007 177.500 176.600 -0.178 0.000 1.049 208 E CA -0.031 56.351 56.400 -0.029 0.000 0.870 208 E CB 0.918 30.612 29.700 -0.010 0.000 0.944 208 E HN 0.631 nan 8.360 nan 0.000 0.492 209 I N -1.477 118.877 120.570 -0.360 0.000 3.739 209 I HA 0.058 4.229 4.170 0.001 0.000 0.272 209 I C -0.287 175.629 176.117 -0.336 0.000 1.167 209 I CA 0.061 60.856 61.300 -0.842 0.000 1.386 209 I CB 0.665 37.988 38.000 -1.128 0.000 1.490 209 I HN -0.230 nan 8.210 nan 0.000 0.452 210 F N 4.392 124.144 119.950 -0.330 0.000 2.605 210 F HA 0.354 4.881 4.527 0.001 0.000 0.352 210 F C 0.315 176.235 175.800 0.201 0.000 1.236 210 F CA -0.819 57.211 58.000 0.050 0.000 1.267 210 F CB -0.753 38.424 39.000 0.295 0.000 1.632 210 F HN -0.052 nan 8.300 nan 0.000 0.639 211 L N 3.844 125.240 121.223 0.287 0.000 2.476 211 L HA 0.069 4.410 4.340 0.001 0.000 0.264 211 L C -0.873 176.195 176.870 0.331 0.000 1.224 211 L CA -1.517 53.483 54.840 0.266 0.000 0.821 211 L CB 0.221 42.402 42.059 0.203 0.000 1.101 211 L HN 0.163 nan 8.230 nan 0.000 0.488 212 P HA -0.211 nan 4.420 nan 0.000 0.216 212 P C 1.302 178.720 177.300 0.198 0.000 1.153 212 P CA 1.148 64.465 63.100 0.362 0.000 0.858 212 P CB 0.141 32.059 31.700 0.365 0.000 0.789 213 E N -1.378 118.928 120.200 0.178 0.000 2.085 213 E HA -0.234 4.117 4.350 0.001 0.000 0.194 213 E C 1.822 178.516 176.600 0.157 0.000 0.994 213 E CA 0.983 57.464 56.400 0.135 0.000 0.801 213 E CB -0.559 29.203 29.700 0.104 0.000 0.743 213 E HN 0.123 nan 8.360 nan 0.000 0.453 214 F N 1.570 121.537 119.950 0.029 0.000 2.113 214 F HA -0.116 4.411 4.527 0.001 0.000 0.297 214 F C 2.279 178.135 175.800 0.092 0.000 1.103 214 F CA 1.626 59.632 58.000 0.010 0.000 1.248 214 F CB -0.275 38.678 39.000 -0.079 0.000 0.999 214 F HN 0.010 nan 8.300 nan 0.000 0.475 215 Q N 0.209 119.967 119.800 -0.070 0.000 2.079 215 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 215 Q C 2.391 178.049 176.000 -0.570 0.000 0.974 215 Q CA 1.767 57.384 55.803 -0.311 0.000 0.840 215 Q CB -0.387 28.271 28.738 -0.133 0.000 0.898 215 Q HN 0.464 nan 8.270 nan 0.000 0.430 216 L N -0.850 120.104 121.223 -0.448 0.000 2.141 216 L HA -0.154 4.187 4.340 0.001 0.000 0.209 216 L C 2.205 178.930 176.870 -0.243 0.000 1.094 216 L CA 0.931 55.540 54.840 -0.385 0.000 0.763 216 L CB -0.413 41.542 42.059 -0.173 0.000 0.908 216 L HN 0.349 nan 8.230 nan 0.000 0.437 217 W N 0.932 122.041 121.300 -0.318 0.000 2.358 217 W HA -0.224 4.436 4.660 0.001 0.000 0.303 217 W C 2.545 178.857 176.519 -0.344 0.000 1.208 217 W CA 1.463 58.647 57.345 -0.269 0.000 1.274 217 W CB -0.059 29.280 29.460 -0.201 0.000 1.138 217 W HN 0.097 nan 8.180 nan 0.000 0.515 218 Q N 0.104 119.667 119.800 -0.395 0.000 2.084 218 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 218 Q C 2.221 177.840 176.000 -0.634 0.000 0.978 218 Q CA 2.111 57.553 55.803 -0.601 0.000 0.844 218 Q CB -0.488 27.940 28.738 -0.516 0.000 0.898 218 Q HN 0.441 nan 8.270 nan 0.000 0.426 219 I N 0.773 120.917 120.570 -0.710 0.000 2.226 219 I HA -0.248 3.923 4.170 0.001 0.000 0.245 219 I C 2.587 178.437 176.117 -0.445 0.000 1.100 219 I CA 0.992 61.893 61.300 -0.664 0.000 1.374 219 I CB -0.240 37.341 38.000 -0.698 0.000 1.057 219 I HN 0.209 nan 8.210 nan 0.000 0.413 220 E N 1.131 121.084 120.200 -0.412 0.000 2.106 220 E HA -0.241 4.110 4.350 0.001 0.000 0.192 220 E C 1.779 178.175 176.600 -0.342 0.000 0.984 220 E CA 1.279 57.486 56.400 -0.321 0.000 0.806 220 E CB -0.194 29.343 29.700 -0.271 0.000 0.750 220 E HN 0.423 nan 8.360 nan 0.000 0.458 221 N N -0.749 117.643 118.700 -0.514 0.000 2.188 221 N HA -0.189 4.551 4.740 0.001 0.000 0.184 221 N C -0.269 175.152 175.510 -0.148 0.000 1.018 221 N CA 0.876 53.654 53.050 -0.452 0.000 0.858 221 N CB 0.055 38.022 38.487 -0.868 0.000 0.989 221 N HN 0.053 nan 8.380 nan 0.000 0.426 222 Y N 0.351 120.450 120.300 -0.335 0.000 2.422 222 Y HA 0.371 4.922 4.550 0.001 0.000 0.344 222 Y C -1.338 174.407 175.900 -0.258 0.000 1.097 222 Y CA -1.321 56.636 58.100 -0.239 0.000 1.307 222 Y CB 0.179 38.521 38.460 -0.198 0.000 1.102 222 Y HN -0.244 nan 8.280 nan 0.000 0.520 223 K N 6.557 126.754 120.400 -0.339 0.000 2.419 223 K HA 0.226 4.547 4.320 0.001 0.000 0.282 223 K C -2.420 173.946 176.600 -0.391 0.000 1.056 223 K CA -1.304 54.788 56.287 -0.325 0.000 1.035 223 K CB -0.037 32.321 32.500 -0.235 0.000 0.921 223 K HN 0.373 nan 8.250 nan 0.000 0.472 224 P HA 0.064 nan 4.420 nan 0.000 0.272 224 P C 0.076 177.282 177.300 -0.156 0.000 1.230 224 P CA -0.333 62.628 63.100 -0.232 0.000 0.788 224 P CB 0.679 32.314 31.700 -0.107 0.000 0.949 225 D N -0.058 120.277 120.400 -0.108 0.000 2.178 225 D HA -0.102 4.539 4.640 0.001 0.000 0.202 225 D C 0.593 176.904 176.300 0.018 0.000 0.974 225 D CA 1.660 55.635 54.000 -0.041 0.000 0.841 225 D CB 0.293 41.079 40.800 -0.023 0.000 0.953 225 D HN 0.216 nan 8.370 nan 0.000 0.478 226 K N -0.080 120.343 120.400 0.039 0.000 2.542 226 K HA 0.333 4.654 4.320 0.001 0.000 0.259 226 K C -1.862 174.772 176.600 0.057 0.000 0.932 226 K CA -0.552 55.750 56.287 0.025 0.000 0.820 226 K CB 2.261 34.815 32.500 0.089 0.000 1.345 226 K HN -0.313 nan 8.250 nan 0.000 0.432 227 V N 4.436 124.344 119.914 -0.010 0.000 2.540 227 V HA 0.526 4.646 4.120 0.001 0.000 0.302 227 V C -1.269 174.843 176.094 0.030 0.000 1.035 227 V CA -0.671 61.713 62.300 0.139 0.000 0.873 227 V CB 1.315 33.228 31.823 0.150 0.000 0.992 227 V HN 0.682 nan 8.190 nan 0.000 0.428 228 Y N 2.945 123.405 120.300 0.267 0.000 2.328 228 Y HA 0.508 5.059 4.550 0.001 0.000 0.336 228 Y C 0.212 176.220 175.900 0.181 0.000 0.960 228 Y CA -0.602 57.606 58.100 0.181 0.000 1.134 228 Y CB 1.833 40.366 38.460 0.122 0.000 1.166 228 Y HN 0.478 nan 8.280 nan 0.000 0.464 229 K N 3.386 123.897 120.400 0.185 0.000 2.240 229 K HA 0.585 4.905 4.320 0.001 0.000 0.271 229 K C -1.383 175.136 176.600 -0.135 0.000 1.018 229 K CA -0.527 55.667 56.287 -0.155 0.000 0.874 229 K CB 0.862 33.215 32.500 -0.245 0.000 1.098 229 K HN 0.507 nan 8.250 nan 0.000 0.458 230 V N 4.614 124.408 119.914 -0.199 0.000 2.432 230 V HA 0.140 4.260 4.120 0.001 0.000 0.275 230 V C 0.025 176.004 176.094 -0.192 0.000 1.043 230 V CA -0.679 61.533 62.300 -0.146 0.000 0.925 230 V CB 1.268 33.008 31.823 -0.138 0.000 0.985 230 V HN 0.751 nan 8.190 nan 0.000 0.466 231 E N 3.316 123.437 120.200 -0.131 0.000 2.313 231 E HA 0.509 4.860 4.350 0.001 0.000 0.276 231 E C 0.774 177.313 176.600 -0.101 0.000 1.031 231 E CA 0.953 57.279 56.400 -0.122 0.000 0.857 231 E CB 1.234 30.886 29.700 -0.081 0.000 1.040 231 E HN 1.002 nan 8.360 nan 0.000 0.408 232 G N 2.261 111.001 108.800 -0.100 0.000 2.593 232 G HA2 0.033 3.994 3.960 0.001 0.000 0.237 232 G HA3 0.033 3.994 3.960 0.001 0.000 0.237 232 G C 0.482 175.334 174.900 -0.080 0.000 1.312 232 G CA -0.145 44.910 45.100 -0.074 0.000 0.896 232 G HN 1.204 nan 8.290 nan 0.000 0.574 233 G N -0.838 107.926 108.800 -0.060 0.000 2.645 233 G HA2 0.414 4.374 3.960 0.001 0.000 0.246 233 G HA3 0.414 4.374 3.960 0.001 0.000 0.246 233 G C -0.120 174.747 174.900 -0.055 0.000 1.322 233 G CA 1.192 46.255 45.100 -0.062 0.000 0.898 233 G HN 2.918 nan 8.290 nan 0.000 0.573 234 D N -3.872 116.490 120.400 -0.064 0.000 2.895 234 D HA 0.480 5.121 4.640 0.001 0.000 0.320 234 D C 0.807 177.072 176.300 -0.058 0.000 1.249 234 D CA 0.185 54.159 54.000 -0.043 0.000 0.997 234 D CB -0.019 40.762 40.800 -0.032 0.000 1.430 234 D HN 0.596 nan 8.370 nan 0.000 0.558 235 H N -0.439 118.532 119.070 -0.165 0.000 2.422 235 H HA 0.062 4.619 4.556 0.001 0.000 0.298 235 H C 0.074 175.249 175.328 -0.255 0.000 1.098 235 H CA 1.392 57.305 56.048 -0.225 0.000 1.315 235 H CB 0.239 29.831 29.762 -0.283 0.000 1.382 235 H HN -0.016 nan 8.280 nan 0.000 0.523 236 K N 1.506 121.721 120.400 -0.308 0.000 2.518 236 K HA 0.078 4.399 4.320 0.001 0.000 0.244 236 K C 1.022 177.515 176.600 -0.179 0.000 1.232 236 K CA -0.030 56.051 56.287 -0.344 0.000 1.189 236 K CB -0.244 31.973 32.500 -0.472 0.000 1.737 236 K HN 0.403 nan 8.250 nan 0.000 0.333 237 L N 0.866 121.996 121.223 -0.155 0.000 2.187 237 L HA -0.235 4.106 4.340 0.001 0.000 0.213 237 L C 2.439 179.319 176.870 0.016 0.000 1.100 237 L CA 1.162 55.922 54.840 -0.133 0.000 0.765 237 L CB -0.182 41.677 42.059 -0.333 0.000 0.904 237 L HN 0.439 nan 8.230 nan 0.000 0.437 238 Q N 0.303 120.186 119.800 0.137 0.000 2.488 238 Q HA -0.114 4.226 4.340 0.001 0.000 0.211 238 Q C 1.711 177.686 176.000 -0.042 0.000 0.967 238 Q CA 1.338 57.182 55.803 0.069 0.000 0.926 238 Q CB -0.035 28.681 28.738 -0.037 0.000 0.992 238 Q HN 0.557 nan 8.270 nan 0.000 0.506 239 L N 0.592 121.776 121.223 -0.065 0.000 2.362 239 L HA 0.055 4.396 4.340 0.001 0.000 0.204 239 L C 2.275 179.131 176.870 -0.024 0.000 1.060 239 L CA 1.313 56.128 54.840 -0.041 0.000 0.827 239 L CB -0.200 41.861 42.059 0.004 0.000 1.027 239 L HN 0.226 nan 8.230 nan 0.000 0.474 240 T N -3.882 110.651 114.554 -0.034 0.000 3.051 240 T HA 0.090 4.441 4.350 0.001 0.000 0.255 240 T C 1.108 175.787 174.700 -0.035 0.000 1.085 240 T CA 0.291 62.374 62.100 -0.028 0.000 1.109 240 T CB 0.209 69.056 68.868 -0.035 0.000 0.921 240 T HN -0.048 nan 8.240 nan 0.000 0.488 241 K N 1.260 121.635 120.400 -0.042 0.000 3.165 241 K HA 0.293 4.613 4.320 0.001 0.000 0.206 241 K C 0.724 177.305 176.600 -0.032 0.000 1.123 241 K CA -0.063 56.197 56.287 -0.044 0.000 0.978 241 K CB 0.595 33.055 32.500 -0.067 0.000 0.749 241 K HN 0.220 nan 8.250 nan 0.000 0.454 242 T N 0.871 115.411 114.554 -0.023 0.000 2.684 242 T HA -0.143 4.208 4.350 0.001 0.000 0.267 242 T C 1.721 176.406 174.700 -0.024 0.000 1.036 242 T CA 1.341 63.431 62.100 -0.016 0.000 1.148 242 T CB 0.139 68.990 68.868 -0.027 0.000 0.863 242 T HN 0.306 nan 8.240 nan 0.000 0.436 243 K N 0.822 121.207 120.400 -0.025 0.000 2.057 243 K HA -0.123 4.198 4.320 0.001 0.000 0.207 243 K C 2.476 179.056 176.600 -0.034 0.000 1.049 243 K CA 1.426 57.698 56.287 -0.025 0.000 0.931 243 K CB -0.151 32.338 32.500 -0.017 0.000 0.714 243 K HN 0.306 nan 8.250 nan 0.000 0.440 244 E N 0.813 120.989 120.200 -0.039 0.000 2.077 244 E HA -0.138 4.213 4.350 0.001 0.000 0.193 244 E C 1.917 178.471 176.600 -0.077 0.000 0.989 244 E CA 0.851 57.220 56.400 -0.052 0.000 0.800 244 E CB -0.078 29.590 29.700 -0.052 0.000 0.746 244 E HN 0.160 nan 8.360 nan 0.000 0.452 245 I N 0.822 121.352 120.570 -0.066 0.000 2.226 245 I HA -0.229 3.942 4.170 0.001 0.000 0.245 245 I C 2.246 178.291 176.117 -0.120 0.000 1.100 245 I CA 1.390 62.646 61.300 -0.073 0.000 1.374 245 I CB -1.457 36.553 38.000 0.017 0.000 1.057 245 I HN 0.069 nan 8.210 nan 0.000 0.413 246 A N 0.328 123.087 122.820 -0.101 0.000 1.908 246 A HA -0.258 4.063 4.320 0.001 0.000 0.218 246 A C 2.381 179.909 177.584 -0.094 0.000 1.181 246 A CA 1.931 53.895 52.037 -0.121 0.000 0.627 246 A CB -0.715 18.246 19.000 -0.065 0.000 0.818 246 A HN 0.536 nan 8.150 nan 0.000 0.445 247 E N -0.240 119.919 120.200 -0.067 0.000 2.077 247 E HA -0.170 4.181 4.350 0.001 0.000 0.193 247 E C 1.877 178.422 176.600 -0.092 0.000 0.989 247 E CA 1.235 57.608 56.400 -0.045 0.000 0.800 247 E CB -0.220 29.462 29.700 -0.030 0.000 0.746 247 E HN 0.674 nan 8.360 nan 0.000 0.452 248 I N 0.884 121.338 120.570 -0.194 0.000 2.179 248 I HA -0.302 3.869 4.170 0.001 0.000 0.242 248 I C 2.417 178.384 176.117 -0.249 0.000 1.088 248 I CA 0.943 62.010 61.300 -0.389 0.000 1.357 248 I CB -0.186 37.466 38.000 -0.581 0.000 1.051 248 I HN 0.208 nan 8.210 nan 0.000 0.409 249 L N 0.006 121.106 121.223 -0.204 0.000 2.083 249 L HA -0.241 4.100 4.340 0.001 0.000 0.209 249 L C 2.642 179.529 176.870 0.029 0.000 1.083 249 L CA 1.089 55.828 54.840 -0.167 0.000 0.752 249 L CB -0.561 41.151 42.059 -0.579 0.000 0.899 249 L HN 0.298 nan 8.230 nan 0.000 0.433 250 Q N 0.793 120.613 119.800 0.034 0.000 2.061 250 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 250 Q C 2.010 178.104 176.000 0.156 0.000 0.984 250 Q CA 2.091 58.004 55.803 0.182 0.000 0.846 250 Q CB -0.144 28.707 28.738 0.189 0.000 0.902 250 Q HN 0.462 nan 8.270 nan 0.000 0.421 251 E N -1.201 119.054 120.200 0.092 0.000 2.077 251 E HA -0.154 4.197 4.350 0.001 0.000 0.193 251 E C 1.816 178.511 176.600 0.158 0.000 0.989 251 E CA 1.380 57.849 56.400 0.115 0.000 0.800 251 E CB 0.031 29.809 29.700 0.130 0.000 0.746 251 E HN 0.291 nan 8.360 nan 0.000 0.452 252 V N 1.194 121.225 119.914 0.194 0.000 2.332 252 V HA -0.292 3.829 4.120 0.001 0.000 0.248 252 V C 2.443 178.695 176.094 0.264 0.000 1.055 252 V CA 1.859 64.346 62.300 0.310 0.000 1.038 252 V CB -0.828 31.178 31.823 0.304 0.000 0.651 252 V HN 0.457 nan 8.190 nan 0.000 0.450 253 A N -0.266 122.686 122.820 0.220 0.000 1.972 253 A HA -0.239 4.082 4.320 0.001 0.000 0.219 253 A C 1.895 179.541 177.584 0.103 0.000 1.169 253 A CA 1.974 54.093 52.037 0.137 0.000 0.635 253 A CB -0.519 18.591 19.000 0.184 0.000 0.810 253 A HN 0.551 nan 8.150 nan 0.000 0.446 254 D N -1.263 119.194 120.400 0.095 0.000 2.347 254 D HA 0.004 4.644 4.640 0.001 0.000 0.215 254 D C 1.462 177.740 176.300 -0.036 0.000 0.976 254 D CA 1.367 55.386 54.000 0.031 0.000 0.884 254 D CB 0.037 40.860 40.800 0.039 0.000 0.915 254 D HN 0.425 nan 8.370 nan 0.000 0.526 255 T N -1.055 113.448 114.554 -0.084 0.000 3.042 255 T HA 0.061 4.412 4.350 0.001 0.000 0.245 255 T C -0.002 174.390 174.700 -0.513 0.000 1.029 255 T CA 0.264 62.157 62.100 -0.345 0.000 1.120 255 T CB 0.451 69.004 68.868 -0.525 0.000 0.917 255 T HN -0.010 nan 8.240 nan 0.000 0.467 256 Y N 2.899 123.221 120.300 0.036 0.000 2.350 256 Y HA 0.573 5.123 4.550 0.001 0.000 0.338 256 Y C 0.028 175.929 175.900 0.001 0.000 0.961 256 Y CA -1.849 56.264 58.100 0.021 0.000 1.100 256 Y CB 1.058 39.536 38.460 0.030 0.000 1.179 256 Y HN 0.206 nan 8.280 nan 0.000 0.454 257 N N 0.000 118.778 118.700 0.130 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.091 53.050 0.068 0.000 0.885 257 N CB 0.000 38.506 38.487 0.032 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667