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 1xvy_1_A DATA FIRST_RESID 3 DATA SEQUENCE GIVIYNAQHE NLVKSWVDGF TKDTGIKVTL RNGGDSELGN QLVQEGSASP DATA SEQUENCE ADVFLTENSP AMVLVDNAKL FAPLDAATLA QVEPQYRPSH GRWIGIAARS DATA SEQUENCE TVFVYNPAKL SDAQLPKSLL DLAKPEWKGR WAASPSGADF QAIVSALLEL DATA SEQUENCE KGEKATLAWL KAMKTNFTAY KGNSTVMKAV NAGQVDSGVI YHYYPFVDGA DATA SEQUENCE KTGENSNNIK LYYFKHQDPG AFVSISGGGV LASSKHQQQA QAFIKWITGK DATA SEQUENCE QGQEILRTNN AFEYAVGVGA ASNPKLVPLK DLDAPKVDAA QLNSKKVVEL DATA SEQUENCE MTEAGLL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.159 3.960 0.332 0.000 0.244 3 G C 0.000 174.718 174.900 -0.304 0.000 0.946 3 G CA 0.000 44.962 45.100 -0.230 0.000 0.502 4 I N -1.686 118.805 120.570 -0.132 0.000 2.740 4 I HA 0.858 5.227 4.170 0.332 0.000 0.303 4 I C -0.827 175.254 176.117 -0.059 0.000 1.044 4 I CA -1.372 59.880 61.300 -0.079 0.000 1.064 4 I CB 2.268 40.229 38.000 -0.065 0.000 1.249 4 I HN 0.282 nan 8.210 nan 0.000 0.433 5 V N 5.736 125.641 119.914 -0.015 0.000 2.398 5 V HA 0.462 4.781 4.120 0.332 0.000 0.286 5 V C 0.082 176.176 176.094 -0.001 0.000 1.026 5 V CA -0.369 61.940 62.300 0.014 0.000 0.868 5 V CB 1.435 33.297 31.823 0.066 0.000 0.982 5 V HN 0.511 nan 8.190 nan 0.000 0.443 6 I N 4.841 125.421 120.570 0.016 0.000 2.362 6 I HA 0.352 4.721 4.170 0.332 0.000 0.289 6 I C -0.937 175.348 176.117 0.281 0.000 0.994 6 I CA -0.795 60.535 61.300 0.050 0.000 1.158 6 I CB 1.423 39.350 38.000 -0.121 0.000 1.315 6 I HN 0.466 nan 8.210 nan 0.000 0.451 7 Y N 4.606 124.962 120.300 0.093 0.000 2.584 7 Y HA 0.100 4.848 4.550 0.329 0.000 0.351 7 Y C 0.495 176.559 175.900 0.274 0.000 1.030 7 Y CA -0.670 57.517 58.100 0.146 0.000 1.332 7 Y CB -0.248 38.256 38.460 0.073 0.000 1.148 7 Y HN 0.473 nan 8.280 nan 0.000 0.528 8 N N 2.140 121.006 118.700 0.278 0.000 2.501 8 N HA 0.450 5.389 4.740 0.332 0.000 0.245 8 N C 0.088 175.691 175.510 0.156 0.000 0.974 8 N CA -0.136 53.038 53.050 0.207 0.000 0.941 8 N CB 1.108 39.676 38.487 0.136 0.000 1.122 8 N HN 0.537 nan 8.380 nan 0.000 0.507 9 A N 2.884 125.794 122.820 0.149 0.000 2.348 9 A HA 0.156 4.675 4.320 0.332 0.000 0.224 9 A C 0.902 178.464 177.584 -0.037 0.000 1.227 9 A CA 0.048 52.128 52.037 0.073 0.000 0.885 9 A CB -0.034 19.033 19.000 0.112 0.000 0.933 9 A HN 0.609 nan 8.150 nan 0.000 0.506 10 Q N 0.574 120.355 119.800 -0.031 0.000 2.396 10 Q HA 0.110 4.649 4.340 0.332 0.000 0.221 10 Q C -0.465 175.456 176.000 -0.131 0.000 1.025 10 Q CA -0.086 55.650 55.803 -0.112 0.000 0.946 10 Q CB 0.200 28.925 28.738 -0.022 0.000 1.224 10 Q HN 0.552 nan 8.270 nan 0.000 0.539 11 H N 1.815 120.826 119.070 -0.099 0.000 2.928 11 H HA -0.040 4.706 4.556 0.317 0.000 0.338 11 H C 0.899 176.166 175.328 -0.102 0.000 1.047 11 H CA 0.529 56.514 56.048 -0.105 0.000 1.435 11 H CB 0.719 30.375 29.762 -0.178 0.000 1.428 11 H HN 0.620 nan 8.280 nan 0.000 0.590 12 E N 2.196 122.438 120.200 0.071 0.000 2.110 12 E HA -0.204 4.345 4.350 0.332 0.000 0.193 12 E C 1.847 178.439 176.600 -0.014 0.000 0.988 12 E CA 1.050 57.466 56.400 0.027 0.000 0.804 12 E CB 0.200 29.922 29.700 0.035 0.000 0.745 12 E HN 0.647 nan 8.360 nan 0.000 0.458 13 N N 1.721 120.401 118.700 -0.033 0.000 2.069 13 N HA -0.218 4.721 4.740 0.332 0.000 0.191 13 N C 2.007 177.428 175.510 -0.149 0.000 1.031 13 N CA 1.179 54.182 53.050 -0.078 0.000 0.852 13 N CB -0.742 37.688 38.487 -0.095 0.000 1.018 13 N HN 0.161 nan 8.380 nan 0.000 0.423 14 L N 0.966 122.049 121.223 -0.232 0.000 1.994 14 L HA -0.048 4.492 4.340 0.332 0.000 0.208 14 L C 2.274 178.835 176.870 -0.516 0.000 1.071 14 L CA 1.343 55.899 54.840 -0.473 0.000 0.745 14 L CB -0.750 40.953 42.059 -0.593 0.000 0.892 14 L HN 0.057 nan 8.230 nan 0.000 0.431 15 V N 0.233 119.988 119.914 -0.264 0.000 2.427 15 V HA -0.278 4.041 4.120 0.332 0.000 0.248 15 V C 2.670 178.835 176.094 0.117 0.000 1.051 15 V CA 1.979 64.292 62.300 0.023 0.000 1.048 15 V CB -0.897 31.006 31.823 0.135 0.000 0.666 15 V HN 0.574 nan 8.190 nan 0.000 0.456 16 K N 0.390 120.810 120.400 0.033 0.000 2.032 16 K HA -0.203 4.316 4.320 0.332 0.000 0.209 16 K C 2.329 178.973 176.600 0.073 0.000 1.048 16 K CA 2.049 58.368 56.287 0.052 0.000 0.927 16 K CB -0.240 32.270 32.500 0.017 0.000 0.712 16 K HN 0.467 nan 8.250 nan 0.000 0.441 17 S N 0.347 116.060 115.700 0.022 0.000 2.359 17 S HA -0.149 4.520 4.470 0.332 0.000 0.224 17 S C 1.551 176.304 174.600 0.255 0.000 1.035 17 S CA 1.294 59.537 58.200 0.072 0.000 1.018 17 S CB -0.372 62.810 63.200 -0.031 0.000 0.876 17 S HN 0.424 nan 8.310 nan 0.000 0.448 18 W N 1.481 122.868 121.300 0.145 0.000 2.355 18 W HA -0.013 4.823 4.660 0.293 0.000 0.309 18 W C 2.380 178.883 176.519 -0.026 0.000 1.206 18 W CA -0.054 57.398 57.345 0.178 0.000 1.284 18 W CB -1.436 28.137 29.460 0.188 0.000 1.145 18 W HN 0.100 nan 8.180 nan 0.000 0.502 19 V N 0.475 120.595 119.914 0.345 0.000 2.343 19 V HA -0.280 4.039 4.120 0.332 0.000 0.247 19 V C 2.092 178.251 176.094 0.107 0.000 1.051 19 V CA 2.215 64.665 62.300 0.250 0.000 1.036 19 V CB -0.939 31.003 31.823 0.198 0.000 0.654 19 V HN -0.035 nan 8.190 nan 0.000 0.451 20 D N 0.698 121.154 120.400 0.093 0.000 2.126 20 D HA -0.182 4.657 4.640 0.332 0.000 0.190 20 D C 2.169 178.474 176.300 0.009 0.000 1.001 20 D CA 1.988 56.021 54.000 0.055 0.000 0.841 20 D CB -0.663 40.183 40.800 0.077 0.000 0.949 20 D HN 0.472 nan 8.370 nan 0.000 0.446 21 G N -0.451 108.353 108.800 0.006 0.000 2.402 21 G HA2 -0.247 3.912 3.960 0.332 0.000 0.216 21 G HA3 -0.247 3.912 3.960 0.332 0.000 0.216 21 G C 1.546 176.189 174.900 -0.428 0.000 1.162 21 G CA 0.455 45.569 45.100 0.023 0.000 0.777 21 G HN 0.271 nan 8.290 nan 0.000 0.539 22 F N 2.189 121.391 119.950 -1.247 0.000 2.075 22 F HA -0.091 4.637 4.527 0.335 0.000 0.297 22 F C 2.818 178.330 175.800 -0.481 0.000 1.113 22 F CA 2.236 59.452 58.000 -1.308 0.000 1.218 22 F CB -0.611 37.816 39.000 -0.954 0.000 0.984 22 F HN 0.102 nan 8.300 nan 0.000 0.472 23 T N 0.737 115.103 114.554 -0.314 0.000 2.788 23 T HA -0.210 4.339 4.350 0.332 0.000 0.268 23 T C 2.029 176.587 174.700 -0.236 0.000 1.044 23 T CA 1.585 63.514 62.100 -0.286 0.000 1.139 23 T CB -0.342 68.482 68.868 -0.073 0.000 0.867 23 T HN 0.260 nan 8.240 nan 0.000 0.454 24 K N 0.789 121.098 120.400 -0.152 0.000 2.057 24 K HA -0.177 4.342 4.320 0.332 0.000 0.207 24 K C 1.573 178.123 176.600 -0.085 0.000 1.049 24 K CA 1.762 58.002 56.287 -0.079 0.000 0.931 24 K CB -0.090 32.403 32.500 -0.011 0.000 0.714 24 K HN 0.171 nan 8.250 nan 0.000 0.440 25 D N -0.583 119.756 120.400 -0.102 0.000 2.194 25 D HA -0.086 4.753 4.640 0.332 0.000 0.204 25 D C 1.767 177.992 176.300 -0.125 0.000 0.964 25 D CA 1.719 55.701 54.000 -0.031 0.000 0.846 25 D CB 0.207 41.109 40.800 0.171 0.000 0.962 25 D HN 0.506 nan 8.370 nan 0.000 0.490 26 T N -4.602 109.761 114.554 -0.317 0.000 2.955 26 T HA 0.353 4.902 4.350 0.332 0.000 0.251 26 T C 1.742 176.271 174.700 -0.284 0.000 1.002 26 T CA 0.799 62.690 62.100 -0.348 0.000 0.970 26 T CB 0.876 69.345 68.868 -0.665 0.000 1.091 26 T HN 0.137 nan 8.240 nan 0.000 0.495 27 G N 1.889 110.521 108.800 -0.280 0.000 2.184 27 G HA2 -0.226 3.933 3.960 0.332 0.000 0.264 27 G HA3 -0.226 3.933 3.960 0.332 0.000 0.264 27 G C 0.082 174.864 174.900 -0.196 0.000 0.975 27 G CA 0.218 45.205 45.100 -0.189 0.000 0.642 27 G HN 0.694 nan 8.290 nan 0.000 0.536 28 I N 1.703 122.085 120.570 -0.313 0.000 2.436 28 I HA 0.192 4.561 4.170 0.332 0.000 0.289 28 I C 0.918 176.991 176.117 -0.073 0.000 1.083 28 I CA -0.027 61.160 61.300 -0.188 0.000 1.372 28 I CB 0.633 38.542 38.000 -0.151 0.000 1.408 28 I HN 0.025 nan 8.210 nan 0.000 0.516 29 K N 5.155 125.534 120.400 -0.036 0.000 2.237 29 K HA 0.546 5.065 4.320 0.332 0.000 0.270 29 K C -0.784 175.830 176.600 0.023 0.000 1.015 29 K CA -0.495 55.788 56.287 -0.007 0.000 0.949 29 K CB 1.486 33.969 32.500 -0.030 0.000 0.976 29 K HN 0.312 nan 8.250 nan 0.000 0.472 30 V N 1.736 121.664 119.914 0.022 0.000 2.709 30 V HA 0.270 4.589 4.120 0.332 0.000 0.308 30 V C -0.611 175.468 176.094 -0.025 0.000 1.062 30 V CA -0.824 61.462 62.300 -0.024 0.000 0.901 30 V CB 2.220 34.018 31.823 -0.042 0.000 1.003 30 V HN 0.783 nan 8.190 nan 0.000 0.425 31 T N 5.839 120.372 114.554 -0.035 0.000 2.792 31 T HA 0.623 5.172 4.350 0.332 0.000 0.280 31 T C -0.467 174.233 174.700 -0.001 0.000 0.990 31 T CA -0.334 61.762 62.100 -0.007 0.000 0.960 31 T CB 0.959 69.832 68.868 0.007 0.000 0.939 31 T HN 0.357 nan 8.240 nan 0.000 0.439 32 L N 3.852 125.081 121.223 0.011 0.000 2.289 32 L HA 0.548 5.087 4.340 0.332 0.000 0.285 32 L C 0.562 177.449 176.870 0.029 0.000 1.049 32 L CA -0.734 54.122 54.840 0.027 0.000 0.804 32 L CB 1.006 43.082 42.059 0.029 0.000 1.195 32 L HN 0.391 nan 8.230 nan 0.000 0.428 33 R N 2.987 123.511 120.500 0.039 0.000 2.275 33 R HA 0.334 4.873 4.340 0.332 0.000 0.326 33 R C -0.883 175.389 176.300 -0.047 0.000 0.973 33 R CA -0.717 55.358 56.100 -0.043 0.000 0.854 33 R CB 0.879 31.077 30.300 -0.169 0.000 1.156 33 R HN 0.548 nan 8.270 nan 0.000 0.487 34 N N 1.381 120.065 118.700 -0.027 0.000 2.518 34 N HA 0.476 5.415 4.740 0.332 0.000 0.283 34 N C 0.076 175.574 175.510 -0.020 0.000 1.119 34 N CA -0.003 53.046 53.050 -0.001 0.000 0.983 34 N CB 2.096 40.593 38.487 0.015 0.000 1.139 34 N HN 0.751 nan 8.380 nan 0.000 0.465 35 G N -0.926 107.880 108.800 0.010 0.000 2.554 35 G HA2 0.546 4.705 3.960 0.332 0.000 0.306 35 G HA3 0.546 4.705 3.960 0.332 0.000 0.306 35 G C -0.948 173.983 174.900 0.052 0.000 1.320 35 G CA -0.628 44.480 45.100 0.013 0.000 0.800 35 G HN 0.562 nan 8.290 nan 0.000 0.481 36 G N -1.151 107.687 108.800 0.063 0.000 2.462 36 G HA2 0.454 4.613 3.960 0.332 0.000 0.319 36 G HA3 0.454 4.613 3.960 0.332 0.000 0.319 36 G C 0.196 175.174 174.900 0.130 0.000 1.171 36 G CA 0.112 45.262 45.100 0.085 0.000 0.920 36 G HN 0.345 nan 8.290 nan 0.000 0.499 37 D N 0.168 120.647 120.400 0.131 0.000 2.106 37 D HA -0.126 4.713 4.640 0.332 0.000 0.191 37 D C 2.688 179.119 176.300 0.219 0.000 0.997 37 D CA 1.915 56.019 54.000 0.173 0.000 0.834 37 D CB 0.082 40.953 40.800 0.118 0.000 0.956 37 D HN 0.277 nan 8.370 nan 0.000 0.448 38 S N 0.017 115.809 115.700 0.152 0.000 2.395 38 S HA -0.078 4.591 4.470 0.332 0.000 0.225 38 S C 1.811 176.471 174.600 0.100 0.000 1.027 38 S CA 0.708 58.984 58.200 0.128 0.000 0.965 38 S CB -0.070 63.194 63.200 0.106 0.000 0.812 38 S HN 0.242 nan 8.310 nan 0.000 0.482 39 E N 1.705 121.956 120.200 0.085 0.000 2.031 39 E HA -0.050 4.499 4.350 0.332 0.000 0.193 39 E C 1.980 178.592 176.600 0.020 0.000 0.994 39 E CA 0.935 57.360 56.400 0.043 0.000 0.800 39 E CB -0.341 29.377 29.700 0.031 0.000 0.752 39 E HN 0.365 nan 8.360 nan 0.000 0.447 40 L N 0.016 121.272 121.223 0.055 0.000 2.093 40 L HA -0.042 4.497 4.340 0.332 0.000 0.208 40 L C 2.459 179.238 176.870 -0.151 0.000 1.085 40 L CA 1.092 55.924 54.840 -0.013 0.000 0.755 40 L CB -0.781 41.359 42.059 0.135 0.000 0.904 40 L HN 0.280 nan 8.230 nan 0.000 0.435 41 G N 0.193 109.005 108.800 0.021 0.000 2.459 41 G HA2 -0.284 3.875 3.960 0.332 0.000 0.217 41 G HA3 -0.284 3.875 3.960 0.332 0.000 0.217 41 G C 1.363 176.222 174.900 -0.068 0.000 1.183 41 G CA 0.802 45.890 45.100 -0.020 0.000 0.776 41 G HN 0.308 nan 8.290 nan 0.000 0.552 42 N N 0.288 118.982 118.700 -0.010 0.000 2.104 42 N HA -0.116 4.823 4.740 0.332 0.000 0.190 42 N C 2.173 177.660 175.510 -0.038 0.000 1.024 42 N CA 1.280 54.320 53.050 -0.017 0.000 0.853 42 N CB -0.528 37.964 38.487 0.007 0.000 1.008 42 N HN 0.547 nan 8.380 nan 0.000 0.424 43 Q N 0.444 120.219 119.800 -0.041 0.000 2.096 43 Q HA -0.062 4.477 4.340 0.332 0.000 0.204 43 Q C 2.077 178.066 176.000 -0.019 0.000 0.982 43 Q CA 0.998 56.788 55.803 -0.022 0.000 0.850 43 Q CB -0.061 28.662 28.738 -0.025 0.000 0.901 43 Q HN 0.340 nan 8.270 nan 0.000 0.422 44 L N -0.403 120.764 121.223 -0.093 0.000 2.046 44 L HA -0.187 4.353 4.340 0.332 0.000 0.208 44 L C 2.385 179.161 176.870 -0.156 0.000 1.077 44 L CA 0.759 55.492 54.840 -0.178 0.000 0.747 44 L CB -0.320 41.499 42.059 -0.399 0.000 0.896 44 L HN 0.135 nan 8.230 nan 0.000 0.432 45 V N -0.238 119.597 119.914 -0.133 0.000 2.343 45 V HA -0.335 3.984 4.120 0.332 0.000 0.247 45 V C 2.461 178.514 176.094 -0.069 0.000 1.051 45 V CA 2.082 64.322 62.300 -0.100 0.000 1.036 45 V CB -0.606 31.174 31.823 -0.071 0.000 0.654 45 V HN 0.584 nan 8.190 nan 0.000 0.451 46 Q N 0.173 119.942 119.800 -0.051 0.000 2.046 46 Q HA -0.251 4.288 4.340 0.332 0.000 0.200 46 Q C 2.166 178.145 176.000 -0.034 0.000 0.975 46 Q CA 2.102 57.885 55.803 -0.033 0.000 0.836 46 Q CB -0.139 28.587 28.738 -0.021 0.000 0.896 46 Q HN 0.734 nan 8.270 nan 0.000 0.428 47 E N -0.053 120.124 120.200 -0.037 0.000 2.106 47 E HA -0.027 4.522 4.350 0.332 0.000 0.192 47 E C 1.245 177.810 176.600 -0.058 0.000 0.984 47 E CA 0.361 56.739 56.400 -0.036 0.000 0.806 47 E CB -0.197 29.491 29.700 -0.021 0.000 0.750 47 E HN 0.574 nan 8.360 nan 0.000 0.458 48 G N 1.157 109.907 108.800 -0.083 0.000 2.614 48 G HA2 -0.461 3.698 3.960 0.332 0.000 0.303 48 G HA3 -0.461 3.698 3.960 0.332 0.000 0.303 48 G C 1.079 175.925 174.900 -0.091 0.000 1.270 48 G CA 1.261 46.306 45.100 -0.090 0.000 0.988 48 G HN 0.444 nan 8.290 nan 0.000 0.551 49 S N 0.066 115.725 115.700 -0.069 0.000 2.507 49 S HA 0.272 4.942 4.470 0.332 0.000 0.235 49 S C 2.313 176.878 174.600 -0.058 0.000 0.988 49 S CA 1.556 59.719 58.200 -0.062 0.000 0.944 49 S CB -0.175 62.998 63.200 -0.046 0.000 0.762 49 S HN 1.959 nan 8.310 nan 0.000 0.526 50 A N 1.121 123.909 122.820 -0.053 0.000 2.208 50 A HA 0.360 4.879 4.320 0.332 0.000 0.209 50 A C 1.241 178.796 177.584 -0.048 0.000 1.161 50 A CA 0.206 52.218 52.037 -0.041 0.000 0.782 50 A CB -0.492 18.491 19.000 -0.028 0.000 0.816 50 A HN 0.462 nan 8.150 nan 0.000 0.477 51 S N 0.909 116.562 115.700 -0.078 0.000 2.552 51 S HA 0.215 4.884 4.470 0.332 0.000 0.289 51 S C -0.909 173.625 174.600 -0.111 0.000 1.304 51 S CA -0.706 57.428 58.200 -0.110 0.000 1.063 51 S CB 0.677 63.740 63.200 -0.228 0.000 0.848 51 S HN 0.354 nan 8.310 nan 0.000 0.499 52 P HA 0.145 nan 4.420 nan 0.000 0.241 52 P C 0.010 177.235 177.300 -0.124 0.000 1.191 52 P CA 0.152 63.223 63.100 -0.048 0.000 0.771 52 P CB -0.198 31.528 31.700 0.043 0.000 0.929 53 A N 0.923 123.522 122.820 -0.369 0.000 2.488 53 A HA 0.096 4.615 4.320 0.332 0.000 0.249 53 A C 1.030 178.489 177.584 -0.209 0.000 1.083 53 A CA 0.062 51.803 52.037 -0.494 0.000 0.768 53 A CB 0.096 18.382 19.000 -1.189 0.000 1.017 53 A HN -0.021 nan 8.150 nan 0.000 0.496 54 D N 0.892 121.239 120.400 -0.089 0.000 2.323 54 D HA 0.133 4.973 4.640 0.332 0.000 0.218 54 D C 0.068 176.389 176.300 0.034 0.000 0.973 54 D CA 1.159 55.158 54.000 -0.002 0.000 0.890 54 D CB 0.451 41.279 40.800 0.047 0.000 1.011 54 D HN 0.281 nan 8.370 nan 0.000 0.499 55 V N 1.019 120.949 119.914 0.028 0.000 2.876 55 V HA 0.348 4.667 4.120 0.332 0.000 0.312 55 V C -1.287 174.955 176.094 0.246 0.000 1.085 55 V CA -0.944 61.430 62.300 0.123 0.000 0.945 55 V CB 3.017 34.859 31.823 0.032 0.000 1.017 55 V HN -0.091 nan 8.190 nan 0.000 0.428 56 F N 4.840 124.886 119.950 0.159 0.000 2.493 56 F HA 0.778 5.513 4.527 0.345 0.000 0.329 56 F C -1.013 174.892 175.800 0.175 0.000 1.126 56 F CA -1.529 56.592 58.000 0.201 0.000 0.937 56 F CB 1.346 40.523 39.000 0.296 0.000 1.146 56 F HN 0.274 nan 8.300 nan 0.000 0.442 57 L N 5.220 126.485 121.223 0.070 0.000 2.365 57 L HA 0.689 5.228 4.340 0.332 0.000 0.273 57 L C -0.311 176.351 176.870 -0.346 0.000 1.000 57 L CA -0.739 54.047 54.840 -0.089 0.000 0.819 57 L CB 2.395 44.550 42.059 0.160 0.000 1.284 57 L HN 0.735 nan 8.230 nan 0.000 0.418 58 T N -2.886 111.449 114.554 -0.366 0.000 2.906 58 T HA 0.366 4.915 4.350 0.332 0.000 0.295 58 T C 0.385 174.990 174.700 -0.159 0.000 1.075 58 T CA -0.813 61.087 62.100 -0.333 0.000 1.005 58 T CB 2.316 70.898 68.868 -0.476 0.000 1.136 58 T HN 0.593 nan 8.240 nan 0.000 0.498 59 E N 0.667 120.797 120.200 -0.116 0.000 2.158 59 E HA 0.046 4.595 4.350 0.332 0.000 0.191 59 E C 0.402 176.977 176.600 -0.043 0.000 0.982 59 E CA 0.590 56.937 56.400 -0.089 0.000 0.823 59 E CB 0.149 29.798 29.700 -0.084 0.000 0.766 59 E HN 0.518 nan 8.360 nan 0.000 0.468 60 N N -0.966 117.724 118.700 -0.017 0.000 2.469 60 N HA 0.182 5.121 4.740 0.332 0.000 0.286 60 N C 0.076 175.572 175.510 -0.023 0.000 1.275 60 N CA -0.303 52.771 53.050 0.040 0.000 0.790 60 N CB 1.844 40.431 38.487 0.166 0.000 1.446 60 N HN -0.197 nan 8.380 nan 0.000 0.501 61 S N 0.797 116.532 115.700 0.058 0.000 2.425 61 S HA 0.034 4.703 4.470 0.332 0.000 0.225 61 S C -1.135 173.439 174.600 -0.043 0.000 1.024 61 S CA 0.781 58.960 58.200 -0.035 0.000 0.951 61 S CB -0.656 62.701 63.200 0.262 0.000 0.796 61 S HN 0.488 nan 8.310 nan 0.000 0.498 62 P HA -0.050 nan 4.420 nan 0.000 0.218 62 P C 1.302 178.633 177.300 0.051 0.000 1.148 62 P CA 1.289 64.435 63.100 0.077 0.000 0.822 62 P CB -0.064 31.695 31.700 0.098 0.000 0.784 63 A N -1.225 121.618 122.820 0.039 0.000 1.969 63 A HA -0.156 4.363 4.320 0.332 0.000 0.218 63 A C 2.052 179.704 177.584 0.114 0.000 1.169 63 A CA 1.474 53.583 52.037 0.119 0.000 0.635 63 A CB -1.211 17.915 19.000 0.210 0.000 0.810 63 A HN 0.030 nan 8.150 nan 0.000 0.445 64 M N 0.195 119.690 119.600 -0.176 0.000 2.086 64 M HA -0.131 4.548 4.480 0.332 0.000 0.261 64 M C 2.369 178.613 176.300 -0.092 0.000 1.067 64 M CA 2.009 57.084 55.300 -0.374 0.000 1.116 64 M CB -1.615 30.036 32.600 -1.583 0.000 1.348 64 M HN 0.497 nan 8.290 nan 0.000 0.407 65 V N -1.105 118.798 119.914 -0.018 0.000 2.407 65 V HA -0.206 4.113 4.120 0.332 0.000 0.248 65 V C 2.394 178.574 176.094 0.144 0.000 1.055 65 V CA 1.508 63.931 62.300 0.206 0.000 1.049 65 V CB -1.485 30.479 31.823 0.235 0.000 0.662 65 V HN 0.358 nan 8.190 nan 0.000 0.455 66 L N 0.464 121.743 121.223 0.094 0.000 1.989 66 L HA -0.091 4.448 4.340 0.332 0.000 0.211 66 L C 2.503 179.379 176.870 0.009 0.000 1.071 66 L CA 2.359 57.235 54.840 0.059 0.000 0.749 66 L CB -0.626 41.471 42.059 0.064 0.000 0.890 66 L HN 0.175 nan 8.230 nan 0.000 0.431 67 V N -0.288 119.618 119.914 -0.014 0.000 2.427 67 V HA -0.248 4.072 4.120 0.332 0.000 0.248 67 V C 2.316 178.233 176.094 -0.295 0.000 1.051 67 V CA 1.831 63.991 62.300 -0.233 0.000 1.048 67 V CB -0.734 30.866 31.823 -0.372 0.000 0.666 67 V HN 0.530 nan 8.190 nan 0.000 0.456 68 D N 0.469 120.856 120.400 -0.022 0.000 2.117 68 D HA -0.154 4.685 4.640 0.332 0.000 0.197 68 D C 1.939 178.273 176.300 0.056 0.000 0.987 68 D CA 1.126 55.229 54.000 0.172 0.000 0.829 68 D CB -0.204 40.888 40.800 0.487 0.000 0.961 68 D HN 0.329 nan 8.370 nan 0.000 0.460 69 N N 0.023 118.754 118.700 0.052 0.000 2.309 69 N HA -0.061 4.878 4.740 0.332 0.000 0.182 69 N C 1.296 176.801 175.510 -0.008 0.000 1.018 69 N CA 0.995 54.063 53.050 0.029 0.000 0.876 69 N CB -0.316 38.197 38.487 0.044 0.000 0.972 69 N HN 0.201 nan 8.380 nan 0.000 0.434 70 A N 0.677 123.471 122.820 -0.043 0.000 2.235 70 A HA 0.037 4.556 4.320 0.332 0.000 0.208 70 A C 0.520 178.060 177.584 -0.072 0.000 1.172 70 A CA 0.100 52.099 52.037 -0.065 0.000 0.786 70 A CB -0.301 18.641 19.000 -0.097 0.000 0.804 70 A HN 0.257 nan 8.150 nan 0.000 0.479 71 K N -1.697 118.669 120.400 -0.058 0.000 3.129 71 K HA -0.183 4.336 4.320 0.332 0.000 0.273 71 K C 0.237 176.800 176.600 -0.060 0.000 1.123 71 K CA 0.947 57.211 56.287 -0.037 0.000 0.800 71 K CB -2.139 30.348 32.500 -0.022 0.000 1.238 71 K HN 0.543 nan 8.250 nan 0.000 0.492 72 L N -0.496 120.635 121.223 -0.154 0.000 2.585 72 L HA 0.199 4.738 4.340 0.332 0.000 0.226 72 L C 0.511 177.296 176.870 -0.142 0.000 1.113 72 L CA -0.014 54.704 54.840 -0.203 0.000 0.876 72 L CB 0.101 41.965 42.059 -0.325 0.000 1.072 72 L HN 0.019 nan 8.230 nan 0.000 0.468 73 F N 0.940 120.923 119.950 0.056 0.000 2.394 73 F HA 0.492 5.220 4.527 0.336 0.000 0.340 73 F C 0.859 176.701 175.800 0.071 0.000 1.105 73 F CA -1.452 56.601 58.000 0.089 0.000 1.124 73 F CB 0.752 39.850 39.000 0.164 0.000 1.145 73 F HN -0.193 nan 8.300 nan 0.000 0.505 74 A N 5.147 128.147 122.820 0.301 0.000 2.371 74 A HA 0.518 5.037 4.320 0.332 0.000 0.257 74 A C -2.332 175.349 177.584 0.161 0.000 1.089 74 A CA -1.400 50.742 52.037 0.176 0.000 0.794 74 A CB -0.520 18.558 19.000 0.131 0.000 1.029 74 A HN 0.455 nan 8.150 nan 0.000 0.488 75 P HA 0.166 nan 4.420 nan 0.000 0.268 75 P C -0.586 176.753 177.300 0.066 0.000 1.204 75 P CA 0.241 63.395 63.100 0.091 0.000 0.768 75 P CB 0.397 32.137 31.700 0.067 0.000 0.842 76 L N 2.969 124.219 121.223 0.045 0.000 2.417 76 L HA 0.175 4.714 4.340 0.332 0.000 0.268 76 L C 0.878 177.755 176.870 0.012 0.000 1.158 76 L CA -0.513 54.340 54.840 0.021 0.000 0.819 76 L CB 0.071 42.125 42.059 -0.008 0.000 1.112 76 L HN 0.276 nan 8.230 nan 0.000 0.458 77 D N 1.576 121.983 120.400 0.013 0.000 2.488 77 D HA 0.007 4.847 4.640 0.332 0.000 0.238 77 D C 0.847 177.140 176.300 -0.010 0.000 1.138 77 D CA 0.348 54.352 54.000 0.007 0.000 0.873 77 D CB 1.335 42.142 40.800 0.012 0.000 1.183 77 D HN 0.655 nan 8.370 nan 0.000 0.458 78 A N 3.179 125.992 122.820 -0.012 0.000 1.927 78 A HA -0.231 4.288 4.320 0.332 0.000 0.220 78 A C 2.104 179.670 177.584 -0.031 0.000 1.185 78 A CA 2.401 54.423 52.037 -0.024 0.000 0.639 78 A CB -0.629 18.359 19.000 -0.020 0.000 0.820 78 A HN 0.647 nan 8.150 nan 0.000 0.451 79 A N -1.343 121.463 122.820 -0.023 0.000 1.933 79 A HA -0.079 4.440 4.320 0.332 0.000 0.218 79 A C 2.293 179.856 177.584 -0.036 0.000 1.175 79 A CA 2.310 54.331 52.037 -0.027 0.000 0.628 79 A CB -1.156 17.834 19.000 -0.016 0.000 0.814 79 A HN 0.467 nan 8.150 nan 0.000 0.444 80 T N 0.450 114.983 114.554 -0.034 0.000 2.737 80 T HA -0.065 4.484 4.350 0.332 0.000 0.265 80 T C 1.820 176.482 174.700 -0.063 0.000 1.038 80 T CA 1.412 63.483 62.100 -0.048 0.000 1.144 80 T CB -0.410 68.436 68.868 -0.037 0.000 0.866 80 T HN 0.371 nan 8.240 nan 0.000 0.434 81 L N 1.009 122.194 121.223 -0.062 0.000 2.043 81 L HA -0.152 4.387 4.340 0.332 0.000 0.212 81 L C 2.959 179.782 176.870 -0.078 0.000 1.075 81 L CA 1.304 56.096 54.840 -0.080 0.000 0.752 81 L CB -0.658 41.350 42.059 -0.085 0.000 0.891 81 L HN 0.248 nan 8.230 nan 0.000 0.432 82 A N -0.816 121.965 122.820 -0.066 0.000 2.125 82 A HA -0.211 4.308 4.320 0.332 0.000 0.219 82 A C 2.173 179.719 177.584 -0.064 0.000 1.156 82 A CA 1.220 53.220 52.037 -0.063 0.000 0.671 82 A CB -0.372 18.597 19.000 -0.053 0.000 0.794 82 A HN 0.528 nan 8.150 nan 0.000 0.459 83 Q N -0.750 119.008 119.800 -0.069 0.000 2.297 83 Q HA 0.035 4.574 4.340 0.332 0.000 0.204 83 Q C -0.206 175.754 176.000 -0.066 0.000 0.962 83 Q CA 0.502 56.260 55.803 -0.075 0.000 0.879 83 Q CB 0.004 28.685 28.738 -0.095 0.000 0.947 83 Q HN 0.460 nan 8.270 nan 0.000 0.462 84 V N 1.518 121.396 119.914 -0.059 0.000 2.581 84 V HA 0.111 4.430 4.120 0.332 0.000 0.303 84 V C -0.074 176.005 176.094 -0.024 0.000 1.041 84 V CA -0.756 61.526 62.300 -0.029 0.000 0.907 84 V CB 1.886 33.692 31.823 -0.029 0.000 0.994 84 V HN 0.124 nan 8.190 nan 0.000 0.442 85 E N 4.964 125.179 120.200 0.025 0.000 2.414 85 E HA 0.026 4.575 4.350 0.332 0.000 0.263 85 E C -1.659 174.868 176.600 -0.121 0.000 1.000 85 E CA -1.180 55.196 56.400 -0.041 0.000 0.914 85 E CB 0.648 30.336 29.700 -0.019 0.000 0.948 85 E HN 0.434 nan 8.360 nan 0.000 0.444 86 P HA -0.275 nan 4.420 nan 0.000 0.217 86 P C 1.248 178.392 177.300 -0.259 0.000 1.151 86 P CA 1.526 64.514 63.100 -0.187 0.000 0.849 86 P CB 0.049 31.652 31.700 -0.162 0.000 0.787 87 Q N -2.109 117.453 119.800 -0.397 0.000 2.437 87 Q HA -0.146 4.393 4.340 0.332 0.000 0.210 87 Q C 0.337 176.002 176.000 -0.558 0.000 0.972 87 Q CA 1.230 56.713 55.803 -0.533 0.000 0.903 87 Q CB -0.598 27.715 28.738 -0.708 0.000 0.967 87 Q HN 0.304 nan 8.270 nan 0.000 0.486 88 Y N 1.359 121.591 120.300 -0.113 0.000 2.720 88 Y HA 0.374 5.211 4.550 0.477 0.000 0.268 88 Y C -0.305 175.500 175.900 -0.158 0.000 1.142 88 Y CA -0.871 57.167 58.100 -0.102 0.000 1.193 88 Y CB 0.492 38.906 38.460 -0.076 0.000 1.176 88 Y HN 0.138 nan 8.280 nan 0.000 0.542 89 R N -0.597 119.806 120.500 -0.161 0.000 2.566 89 R HA 0.539 5.078 4.340 0.332 0.000 0.271 89 R C -3.469 172.520 176.300 -0.518 0.000 1.071 89 R CA -1.948 53.928 56.100 -0.373 0.000 0.915 89 R CB 1.565 31.694 30.300 -0.286 0.000 1.228 89 R HN -0.212 nan 8.270 nan 0.000 0.449 90 P HA -0.043 nan 4.420 nan 0.000 0.271 90 P C 0.620 177.481 177.300 -0.732 0.000 1.216 90 P CA -0.154 62.423 63.100 -0.871 0.000 0.776 90 P CB 1.488 32.337 31.700 -1.418 0.000 0.881 91 S N 2.681 118.096 115.700 -0.475 0.000 2.419 91 S HA -0.259 4.411 4.470 0.332 0.000 0.235 91 S C 1.624 176.086 174.600 -0.229 0.000 1.019 91 S CA 1.594 59.621 58.200 -0.288 0.000 0.982 91 S CB -1.532 61.572 63.200 -0.160 0.000 0.789 91 S HN 0.705 nan 8.310 nan 0.000 0.490 92 H N 0.515 119.514 119.070 -0.118 0.000 2.491 92 H HA 0.371 5.128 4.556 0.334 0.000 0.290 92 H C 1.696 176.974 175.328 -0.084 0.000 1.050 92 H CA 0.270 56.274 56.048 -0.073 0.000 1.309 92 H CB -1.174 28.573 29.762 -0.025 0.000 1.392 92 H HN 0.525 nan 8.280 nan 0.000 0.554 93 G N 0.533 109.262 108.800 -0.119 0.000 2.153 93 G HA2 -0.392 3.767 3.960 0.332 0.000 0.252 93 G HA3 -0.392 3.767 3.960 0.332 0.000 0.252 93 G C 1.137 176.078 174.900 0.068 0.000 0.994 93 G CA 0.433 45.491 45.100 -0.070 0.000 0.698 93 G HN 0.576 nan 8.290 nan 0.000 0.521 94 R N -0.692 119.996 120.500 0.314 0.000 2.317 94 R HA 0.254 4.793 4.340 0.332 0.000 0.208 94 R C 0.935 177.338 176.300 0.172 0.000 0.914 94 R CA 0.797 57.049 56.100 0.254 0.000 1.060 94 R CB 0.154 30.621 30.300 0.278 0.000 1.015 94 R HN 0.741 nan 8.270 nan 0.000 0.498 95 W N -0.714 120.565 121.300 -0.034 0.000 2.988 95 W HA 0.570 5.417 4.660 0.313 0.000 0.355 95 W C -1.956 174.477 176.519 -0.144 0.000 1.233 95 W CA -1.223 55.965 57.345 -0.261 0.000 1.176 95 W CB 0.524 29.715 29.460 -0.450 0.000 1.477 95 W HN -0.256 nan 8.180 nan 0.000 0.582 96 I N 1.163 121.820 120.570 0.144 0.000 2.769 96 I HA 0.605 4.974 4.170 0.332 0.000 0.298 96 I C 0.467 176.699 176.117 0.191 0.000 1.128 96 I CA -0.679 60.611 61.300 -0.016 0.000 1.031 96 I CB 2.158 40.126 38.000 -0.054 0.000 1.235 96 I HN 0.652 nan 8.210 nan 0.000 0.423 97 G N 5.500 114.354 108.800 0.091 0.000 2.398 97 G HA2 0.317 4.476 3.960 0.332 0.000 0.246 97 G HA3 0.317 4.476 3.960 0.332 0.000 0.246 97 G C 0.433 175.376 174.900 0.071 0.000 1.289 97 G CA -0.207 44.990 45.100 0.161 0.000 0.869 97 G HN 0.789 nan 8.290 nan 0.000 0.543 98 I N -0.689 119.927 120.570 0.075 0.000 4.456 98 I HA 0.689 5.058 4.170 0.332 0.000 0.329 98 I C 0.599 176.785 176.117 0.116 0.000 1.313 98 I CA 0.074 61.400 61.300 0.044 0.000 1.205 98 I CB 0.449 38.470 38.000 0.036 0.000 1.179 98 I HN 0.618 nan 8.210 nan 0.000 0.419 99 A N 1.038 123.899 122.820 0.069 0.000 2.544 99 A HA 0.874 5.393 4.320 0.332 0.000 0.291 99 A C -1.649 175.900 177.584 -0.058 0.000 1.055 99 A CA -0.078 51.974 52.037 0.027 0.000 0.651 99 A CB 0.777 19.822 19.000 0.075 0.000 1.296 99 A HN 0.553 nan 8.150 nan 0.000 0.431 100 A N 0.398 123.178 122.820 -0.067 0.000 2.556 100 A HA 0.970 5.489 4.320 0.332 0.000 0.294 100 A C -0.738 176.911 177.584 0.109 0.000 1.091 100 A CA -0.556 51.420 52.037 -0.101 0.000 0.704 100 A CB 1.423 20.212 19.000 -0.352 0.000 1.300 100 A HN 1.743 nan 8.150 nan 0.000 0.406 101 R N 0.245 120.766 120.500 0.037 0.000 2.725 101 R HA 0.734 5.274 4.340 0.332 0.000 0.277 101 R C -1.180 175.205 176.300 0.142 0.000 0.987 101 R CA -0.347 55.931 56.100 0.295 0.000 0.901 101 R CB 1.420 31.818 30.300 0.164 0.000 1.207 101 R HN 0.682 nan 8.270 nan 0.000 0.463 102 S N 0.818 116.814 115.700 0.494 0.000 2.508 102 S HA 0.301 4.970 4.470 0.332 0.000 0.284 102 S C -0.361 174.606 174.600 0.613 0.000 1.192 102 S CA -0.265 58.158 58.200 0.371 0.000 1.070 102 S CB 0.871 64.280 63.200 0.349 0.000 1.004 102 S HN 0.548 nan 8.310 nan 0.000 0.493 103 T N 3.601 118.485 114.554 0.549 0.000 2.946 103 T HA 0.340 4.889 4.350 0.332 0.000 0.311 103 T C -0.219 174.723 174.700 0.403 0.000 1.063 103 T CA -0.069 62.356 62.100 0.541 0.000 1.139 103 T CB 0.726 69.857 68.868 0.439 0.000 0.994 103 T HN 0.590 nan 8.240 nan 0.000 0.547 104 V N 2.762 122.859 119.914 0.305 0.000 3.147 104 V HA 0.638 4.957 4.120 0.332 0.000 0.306 104 V C -1.826 174.400 176.094 0.221 0.000 1.209 104 V CA -1.121 61.250 62.300 0.118 0.000 1.023 104 V CB 2.289 34.080 31.823 -0.053 0.000 1.059 104 V HN 0.808 nan 8.190 nan 0.000 0.435 105 F N 5.179 125.107 119.950 -0.037 0.000 2.332 105 F HA 0.640 5.364 4.527 0.328 0.000 0.368 105 F C -0.257 175.616 175.800 0.121 0.000 1.110 105 F CA -0.443 57.596 58.000 0.064 0.000 1.087 105 F CB 1.467 40.436 39.000 -0.051 0.000 1.235 105 F HN 0.394 nan 8.300 nan 0.000 0.470 106 V N 8.909 128.724 119.914 -0.165 0.000 2.546 106 V HA 0.457 4.776 4.120 0.332 0.000 0.284 106 V C -1.272 174.689 176.094 -0.222 0.000 1.050 106 V CA -0.137 62.072 62.300 -0.151 0.000 0.981 106 V CB 0.839 32.570 31.823 -0.155 0.000 0.990 106 V HN 0.724 nan 8.190 nan 0.000 0.474 107 Y N 3.931 124.086 120.300 -0.241 0.000 2.597 107 Y HA 0.569 5.316 4.550 0.329 0.000 0.340 107 Y C -0.779 175.072 175.900 -0.082 0.000 1.097 107 Y CA -1.411 56.579 58.100 -0.184 0.000 1.037 107 Y CB 1.462 39.864 38.460 -0.097 0.000 1.305 107 Y HN 0.505 nan 8.280 nan 0.000 0.463 108 N N 3.615 122.322 118.700 0.011 0.000 2.457 108 N HA 0.314 5.254 4.740 0.332 0.000 0.250 108 N C -2.067 173.486 175.510 0.071 0.000 0.982 108 N CA -2.701 50.313 53.050 -0.058 0.000 0.941 108 N CB 1.633 40.104 38.487 -0.028 0.000 1.120 108 N HN 0.549 nan 8.380 nan 0.000 0.505 109 P HA -0.071 nan 4.420 nan 0.000 0.225 109 P C 0.720 178.077 177.300 0.095 0.000 1.148 109 P CA 0.651 63.830 63.100 0.132 0.000 0.779 109 P CB 0.296 32.020 31.700 0.039 0.000 0.780 110 A N -0.056 122.790 122.820 0.044 0.000 2.016 110 A HA -0.061 4.458 4.320 0.332 0.000 0.217 110 A C 2.133 179.744 177.584 0.045 0.000 1.162 110 A CA 1.222 53.278 52.037 0.032 0.000 0.662 110 A CB -0.417 18.588 19.000 0.007 0.000 0.812 110 A HN 0.017 nan 8.150 nan 0.000 0.450 111 K N -1.875 118.566 120.400 0.068 0.000 2.365 111 K HA 0.320 4.839 4.320 0.332 0.000 0.195 111 K C -0.479 176.178 176.600 0.096 0.000 1.079 111 K CA 0.147 56.476 56.287 0.070 0.000 0.979 111 K CB 0.298 32.839 32.500 0.069 0.000 0.929 111 K HN 0.381 nan 8.250 nan 0.000 0.523 112 L N 0.909 122.223 121.223 0.152 0.000 2.406 112 L HA 0.350 4.889 4.340 0.332 0.000 0.272 112 L C -0.459 176.488 176.870 0.129 0.000 0.980 112 L CA -0.411 54.518 54.840 0.147 0.000 0.831 112 L CB 2.006 44.202 42.059 0.229 0.000 1.253 112 L HN -0.054 nan 8.230 nan 0.000 0.406 113 S N 2.576 118.306 115.700 0.049 0.000 2.560 113 S HA 0.076 4.745 4.470 0.332 0.000 0.284 113 S C 0.818 175.407 174.600 -0.018 0.000 1.327 113 S CA 0.056 58.272 58.200 0.028 0.000 1.055 113 S CB 0.573 63.770 63.200 -0.004 0.000 0.868 113 S HN 0.801 nan 8.310 nan 0.000 0.506 114 D N 3.484 123.884 120.400 0.001 0.000 2.182 114 D HA -0.042 4.797 4.640 0.332 0.000 0.201 114 D C 2.030 178.272 176.300 -0.097 0.000 0.986 114 D CA 1.683 55.645 54.000 -0.063 0.000 0.847 114 D CB -0.377 40.435 40.800 0.021 0.000 0.942 114 D HN 0.667 nan 8.370 nan 0.000 0.467 115 A N 0.149 122.939 122.820 -0.051 0.000 2.070 115 A HA -0.167 4.352 4.320 0.332 0.000 0.220 115 A C 1.815 179.362 177.584 -0.062 0.000 1.159 115 A CA 1.074 53.083 52.037 -0.046 0.000 0.656 115 A CB -0.254 18.730 19.000 -0.026 0.000 0.800 115 A HN 0.234 nan 8.150 nan 0.000 0.453 116 Q N -0.652 119.103 119.800 -0.076 0.000 2.319 116 Q HA 0.268 4.807 4.340 0.332 0.000 0.202 116 Q C -0.371 175.633 176.000 0.007 0.000 0.896 116 Q CA -0.313 55.452 55.803 -0.064 0.000 0.942 116 Q CB 0.128 28.799 28.738 -0.111 0.000 1.083 116 Q HN 0.582 nan 8.270 nan 0.000 0.510 117 L N 3.716 124.848 121.223 -0.152 0.000 2.514 117 L HA 0.061 4.600 4.340 0.332 0.000 0.280 117 L C -1.854 174.879 176.870 -0.229 0.000 1.223 117 L CA -1.264 53.358 54.840 -0.364 0.000 0.864 117 L CB -0.157 41.339 42.059 -0.938 0.000 1.118 117 L HN -0.051 nan 8.230 nan 0.000 0.494 118 P HA 0.115 nan 4.420 nan 0.000 0.275 118 P C -0.455 176.900 177.300 0.092 0.000 1.227 118 P CA -0.423 62.634 63.100 -0.071 0.000 0.781 118 P CB 0.959 32.395 31.700 -0.441 0.000 0.906 119 K N 0.276 120.773 120.400 0.161 0.000 2.296 119 K HA 0.064 4.583 4.320 0.332 0.000 0.200 119 K C 0.964 177.759 176.600 0.324 0.000 1.048 119 K CA 0.830 57.256 56.287 0.231 0.000 0.966 119 K CB 0.164 32.737 32.500 0.121 0.000 0.754 119 K HN 0.416 nan 8.250 nan 0.000 0.466 120 S N -0.411 115.416 115.700 0.212 0.000 2.541 120 S HA 0.177 4.846 4.470 0.332 0.000 0.271 120 S C 0.267 174.599 174.600 -0.446 0.000 1.133 120 S CA -0.779 57.366 58.200 -0.092 0.000 0.876 120 S CB 1.439 64.579 63.200 -0.100 0.000 1.105 120 S HN 0.078 nan 8.310 nan 0.000 0.470 121 L N 4.258 124.827 121.223 -1.089 0.000 2.081 121 L HA -0.036 4.503 4.340 0.332 0.000 0.212 121 L C 1.808 178.469 176.870 -0.348 0.000 1.080 121 L CA 1.869 56.162 54.840 -0.911 0.000 0.754 121 L CB -0.457 41.032 42.059 -0.949 0.000 0.893 121 L HN 0.791 nan 8.230 nan 0.000 0.433 122 L N -0.687 120.360 121.223 -0.293 0.000 2.191 122 L HA -0.209 4.330 4.340 0.332 0.000 0.212 122 L C 2.087 179.040 176.870 0.138 0.000 1.103 122 L CA 1.457 56.289 54.840 -0.013 0.000 0.769 122 L CB -1.598 40.419 42.059 -0.069 0.000 0.908 122 L HN 0.380 nan 8.230 nan 0.000 0.438 123 D N -0.033 120.358 120.400 -0.014 0.000 2.218 123 D HA -0.150 4.689 4.640 0.332 0.000 0.204 123 D C 2.328 178.582 176.300 -0.076 0.000 0.976 123 D CA 0.693 54.700 54.000 0.012 0.000 0.853 123 D CB 0.030 40.837 40.800 0.012 0.000 0.939 123 D HN 0.327 nan 8.370 nan 0.000 0.481 124 L N 0.496 121.537 121.223 -0.304 0.000 2.353 124 L HA -0.095 4.445 4.340 0.332 0.000 0.220 124 L C 2.297 179.211 176.870 0.074 0.000 1.133 124 L CA 0.566 55.127 54.840 -0.466 0.000 0.798 124 L CB -0.396 41.041 42.059 -1.036 0.000 0.922 124 L HN -0.029 nan 8.230 nan 0.000 0.445 125 A N -0.284 122.577 122.820 0.068 0.000 2.119 125 A HA -0.032 4.487 4.320 0.332 0.000 0.216 125 A C 1.112 178.799 177.584 0.172 0.000 1.152 125 A CA 0.391 52.454 52.037 0.044 0.000 0.708 125 A CB -0.135 18.885 19.000 0.034 0.000 0.805 125 A HN 0.252 nan 8.150 nan 0.000 0.460 126 K N 0.078 120.633 120.400 0.257 0.000 2.295 126 K HA 0.216 4.735 4.320 0.332 0.000 0.270 126 K C -1.934 174.817 176.600 0.251 0.000 1.011 126 K CA -1.629 54.806 56.287 0.246 0.000 0.953 126 K CB 0.486 33.153 32.500 0.279 0.000 0.956 126 K HN -0.077 nan 8.250 nan 0.000 0.477 127 P HA -0.254 nan 4.420 nan 0.000 0.219 127 P C 0.710 178.072 177.300 0.102 0.000 1.146 127 P CA 1.258 64.430 63.100 0.121 0.000 0.808 127 P CB 0.053 31.796 31.700 0.072 0.000 0.779 128 E N -1.501 118.740 120.200 0.067 0.000 2.267 128 E HA -0.203 4.346 4.350 0.332 0.000 0.197 128 E C 1.100 177.571 176.600 -0.216 0.000 0.998 128 E CA 0.977 57.317 56.400 -0.100 0.000 0.830 128 E CB -1.026 28.566 29.700 -0.180 0.000 0.751 128 E HN 0.364 nan 8.360 nan 0.000 0.491 129 W N 1.819 123.210 121.300 0.152 0.000 3.278 129 W HA 0.244 5.106 4.660 0.336 0.000 0.308 129 W C 0.562 177.258 176.519 0.295 0.000 1.253 129 W CA -0.668 56.832 57.345 0.258 0.000 1.759 129 W CB 0.571 30.212 29.460 0.300 0.000 1.093 129 W HN -0.175 nan 8.180 nan 0.000 0.648 130 K N 0.687 121.271 120.400 0.307 0.000 2.472 130 K HA 0.197 4.716 4.320 0.332 0.000 0.280 130 K C 1.288 177.969 176.600 0.134 0.000 1.028 130 K CA 1.322 57.722 56.287 0.187 0.000 1.045 130 K CB 0.156 32.714 32.500 0.097 0.000 0.902 130 K HN 0.207 nan 8.250 nan 0.000 0.478 131 G N 3.893 112.739 108.800 0.077 0.000 2.184 131 G HA2 -0.313 3.846 3.960 0.332 0.000 0.264 131 G HA3 -0.313 3.846 3.960 0.332 0.000 0.264 131 G C 0.725 175.692 174.900 0.112 0.000 0.975 131 G CA 0.507 45.627 45.100 0.033 0.000 0.642 131 G HN 0.752 nan 8.290 nan 0.000 0.536 132 R N -0.674 119.999 120.500 0.290 0.000 2.290 132 R HA 0.212 4.751 4.340 0.332 0.000 0.197 132 R C 0.876 177.518 176.300 0.570 0.000 0.913 132 R CA 0.764 57.120 56.100 0.426 0.000 1.040 132 R CB 0.335 30.961 30.300 0.543 0.000 0.992 132 R HN 0.713 nan 8.270 nan 0.000 0.500 133 W N -0.294 121.191 121.300 0.307 0.000 3.033 133 W HA 0.761 5.620 4.660 0.331 0.000 0.336 133 W C -1.792 174.863 176.519 0.226 0.000 1.173 133 W CA -1.497 56.012 57.345 0.273 0.000 1.185 133 W CB 0.884 30.561 29.460 0.362 0.000 1.425 133 W HN -0.236 nan 8.180 nan 0.000 0.536 134 A N 1.370 124.425 122.820 0.393 0.000 2.423 134 A HA 1.019 5.538 4.320 0.332 0.000 0.304 134 A C -1.211 176.600 177.584 0.378 0.000 1.104 134 A CA -0.355 51.832 52.037 0.250 0.000 0.757 134 A CB 1.531 20.695 19.000 0.274 0.000 1.313 134 A HN 1.644 nan 8.150 nan 0.000 0.423 135 A N -0.375 122.631 122.820 0.310 0.000 2.581 135 A HA 0.771 5.290 4.320 0.332 0.000 0.290 135 A C -0.508 177.105 177.584 0.047 0.000 1.119 135 A CA 0.197 52.285 52.037 0.085 0.000 0.670 135 A CB 0.877 19.672 19.000 -0.342 0.000 1.280 135 A HN 1.791 nan 8.150 nan 0.000 0.425 136 S N 1.313 116.965 115.700 -0.080 0.000 2.426 136 S HA 0.504 5.173 4.470 0.332 0.000 0.236 136 S C -1.689 172.893 174.600 -0.031 0.000 1.368 136 S CA -1.361 56.843 58.200 0.006 0.000 1.154 136 S CB 0.520 63.751 63.200 0.052 0.000 1.037 136 S HN 0.455 nan 8.310 nan 0.000 0.481 137 P HA -0.060 nan 4.420 nan 0.000 0.223 137 P C 1.341 178.734 177.300 0.155 0.000 1.151 137 P CA 0.730 63.820 63.100 -0.017 0.000 0.787 137 P CB -0.074 31.587 31.700 -0.064 0.000 0.788 138 S N -1.131 114.641 115.700 0.120 0.000 2.522 138 S HA 0.101 4.770 4.470 0.332 0.000 0.227 138 S C 1.290 175.978 174.600 0.147 0.000 0.986 138 S CA 0.145 58.419 58.200 0.122 0.000 0.929 138 S CB -1.104 62.150 63.200 0.090 0.000 0.769 138 S HN 0.172 nan 8.310 nan 0.000 0.529 139 G N -0.235 108.675 108.800 0.182 0.000 2.451 139 G HA2 0.608 4.768 3.960 0.332 0.000 0.303 139 G HA3 0.608 4.768 3.960 0.332 0.000 0.303 139 G C 0.901 175.942 174.900 0.234 0.000 1.166 139 G CA -0.383 44.837 45.100 0.201 0.000 0.884 139 G HN 0.366 nan 8.290 nan 0.000 0.514 140 A N 0.807 123.757 122.820 0.216 0.000 1.972 140 A HA -0.059 4.460 4.320 0.332 0.000 0.219 140 A C 1.959 179.716 177.584 0.288 0.000 1.169 140 A CA 2.051 54.219 52.037 0.219 0.000 0.635 140 A CB -0.320 18.791 19.000 0.185 0.000 0.810 140 A HN 0.575 nan 8.150 nan 0.000 0.446 141 D N -0.879 119.735 120.400 0.355 0.000 2.087 141 D HA -0.153 4.686 4.640 0.332 0.000 0.192 141 D C 1.619 178.108 176.300 0.314 0.000 0.993 141 D CA 1.440 55.740 54.000 0.501 0.000 0.828 141 D CB -0.546 40.553 40.800 0.499 0.000 0.968 141 D HN 0.452 nan 8.370 nan 0.000 0.448 142 F N 1.506 121.524 119.950 0.113 0.000 2.171 142 F HA -0.139 4.586 4.527 0.331 0.000 0.300 142 F C 2.384 178.262 175.800 0.129 0.000 1.090 142 F CA 1.342 59.390 58.000 0.079 0.000 1.293 142 F CB -0.154 38.900 39.000 0.090 0.000 1.013 142 F HN -0.057 nan 8.300 nan 0.000 0.486 143 Q N -0.227 119.685 119.800 0.188 0.000 2.226 143 Q HA -0.143 4.396 4.340 0.332 0.000 0.204 143 Q C 2.396 178.408 176.000 0.019 0.000 0.975 143 Q CA 1.158 57.014 55.803 0.087 0.000 0.866 143 Q CB -0.395 28.438 28.738 0.158 0.000 0.915 143 Q HN 0.534 nan 8.270 nan 0.000 0.440 144 A N 0.863 123.760 122.820 0.128 0.000 1.929 144 A HA -0.128 4.391 4.320 0.332 0.000 0.216 144 A C 2.005 179.635 177.584 0.076 0.000 1.176 144 A CA 0.805 52.958 52.037 0.194 0.000 0.628 144 A CB -0.462 18.787 19.000 0.414 0.000 0.816 144 A HN 0.271 nan 8.150 nan 0.000 0.444 145 I N -0.156 120.449 120.570 0.059 0.000 2.163 145 I HA -0.254 4.115 4.170 0.332 0.000 0.243 145 I C 2.306 178.146 176.117 -0.461 0.000 1.085 145 I CA 1.384 62.589 61.300 -0.160 0.000 1.347 145 I CB -0.434 37.423 38.000 -0.239 0.000 1.044 145 I HN 0.153 nan 8.210 nan 0.000 0.408 146 V N 0.893 120.513 119.914 -0.491 0.000 2.392 146 V HA -0.286 4.034 4.120 0.332 0.000 0.249 146 V C 2.673 178.601 176.094 -0.277 0.000 1.059 146 V CA 2.187 64.265 62.300 -0.370 0.000 1.051 146 V CB -0.996 30.698 31.823 -0.214 0.000 0.658 146 V HN 0.644 nan 8.190 nan 0.000 0.455 147 S N 1.247 116.808 115.700 -0.232 0.000 2.382 147 S HA -0.166 4.503 4.470 0.332 0.000 0.228 147 S C 2.095 176.509 174.600 -0.309 0.000 1.027 147 S CA 1.417 59.503 58.200 -0.190 0.000 0.991 147 S CB -0.512 62.633 63.200 -0.091 0.000 0.823 147 S HN 0.585 nan 8.310 nan 0.000 0.469 148 A N 1.852 124.325 122.820 -0.578 0.000 1.898 148 A HA 0.106 4.625 4.320 0.332 0.000 0.216 148 A C 2.245 179.547 177.584 -0.470 0.000 1.181 148 A CA 1.523 53.110 52.037 -0.751 0.000 0.620 148 A CB -0.957 17.017 19.000 -1.710 0.000 0.819 148 A HN 0.548 nan 8.150 nan 0.000 0.442 149 L N -0.591 120.355 121.223 -0.462 0.000 2.012 149 L HA -0.144 4.395 4.340 0.332 0.000 0.210 149 L C 2.261 178.970 176.870 -0.269 0.000 1.073 149 L CA 2.177 56.777 54.840 -0.401 0.000 0.748 149 L CB -0.702 41.046 42.059 -0.519 0.000 0.891 149 L HN 0.377 nan 8.230 nan 0.000 0.431 150 L N -0.277 120.814 121.223 -0.221 0.000 2.017 150 L HA -0.196 4.343 4.340 0.332 0.000 0.208 150 L C 2.495 179.297 176.870 -0.114 0.000 1.073 150 L CA 2.220 56.981 54.840 -0.132 0.000 0.745 150 L CB -0.938 41.064 42.059 -0.095 0.000 0.894 150 L HN 0.490 nan 8.230 nan 0.000 0.432 151 E N -0.279 119.842 120.200 -0.132 0.000 2.077 151 E HA -0.216 4.333 4.350 0.332 0.000 0.193 151 E C 2.074 178.618 176.600 -0.093 0.000 0.989 151 E CA 1.961 58.304 56.400 -0.095 0.000 0.800 151 E CB -0.512 29.131 29.700 -0.094 0.000 0.746 151 E HN 0.594 nan 8.360 nan 0.000 0.452 152 L N -0.421 120.723 121.223 -0.131 0.000 2.109 152 L HA -0.017 4.522 4.340 0.332 0.000 0.207 152 L C 2.221 179.032 176.870 -0.099 0.000 1.086 152 L CA 1.167 55.938 54.840 -0.114 0.000 0.760 152 L CB -0.120 41.851 42.059 -0.146 0.000 0.910 152 L HN 0.029 nan 8.230 nan 0.000 0.437 153 K N -0.728 119.604 120.400 -0.113 0.000 2.412 153 K HA 0.288 4.807 4.320 0.332 0.000 0.202 153 K C 0.483 177.046 176.600 -0.062 0.000 1.102 153 K CA 0.631 56.862 56.287 -0.093 0.000 1.027 153 K CB 1.533 33.956 32.500 -0.128 0.000 0.931 153 K HN 0.259 nan 8.250 nan 0.000 0.557 154 G N 2.126 110.891 108.800 -0.059 0.000 2.699 154 G HA2 -0.245 3.914 3.960 0.332 0.000 0.686 154 G HA3 -0.245 3.914 3.960 0.332 0.000 0.686 154 G C 0.352 175.238 174.900 -0.023 0.000 1.301 154 G CA -0.026 45.053 45.100 -0.034 0.000 0.816 154 G HN 0.188 nan 8.290 nan 0.000 0.595 155 E N 0.097 120.291 120.200 -0.009 0.000 2.085 155 E HA -0.201 4.348 4.350 0.332 0.000 0.194 155 E C 2.334 178.944 176.600 0.018 0.000 0.994 155 E CA 1.655 58.058 56.400 0.004 0.000 0.801 155 E CB -0.104 29.601 29.700 0.009 0.000 0.743 155 E HN 0.557 nan 8.360 nan 0.000 0.453 156 K N 0.014 120.424 120.400 0.017 0.000 2.026 156 K HA -0.148 4.371 4.320 0.332 0.000 0.208 156 K C 2.071 178.695 176.600 0.040 0.000 1.048 156 K CA 1.280 57.583 56.287 0.027 0.000 0.929 156 K CB -0.223 32.290 32.500 0.021 0.000 0.713 156 K HN 0.155 nan 8.250 nan 0.000 0.439 157 A N 0.455 123.292 122.820 0.029 0.000 1.933 157 A HA -0.116 4.404 4.320 0.332 0.000 0.218 157 A C 2.155 179.785 177.584 0.076 0.000 1.175 157 A CA 2.087 54.149 52.037 0.041 0.000 0.628 157 A CB -0.879 18.122 19.000 0.002 0.000 0.814 157 A HN 0.454 nan 8.150 nan 0.000 0.444 158 T N -0.013 114.569 114.554 0.045 0.000 2.737 158 T HA -0.098 4.451 4.350 0.332 0.000 0.265 158 T C 1.844 176.640 174.700 0.160 0.000 1.038 158 T CA 1.420 63.563 62.100 0.072 0.000 1.144 158 T CB -0.359 68.510 68.868 0.002 0.000 0.866 158 T HN 0.297 nan 8.240 nan 0.000 0.434 159 L N 1.579 122.867 121.223 0.107 0.000 2.042 159 L HA 0.024 4.563 4.340 0.332 0.000 0.210 159 L C 2.591 179.534 176.870 0.120 0.000 1.076 159 L CA 1.900 56.803 54.840 0.105 0.000 0.749 159 L CB -1.080 41.019 42.059 0.067 0.000 0.893 159 L HN 0.231 nan 8.230 nan 0.000 0.432 160 A N -1.306 121.587 122.820 0.122 0.000 1.883 160 A HA -0.299 4.220 4.320 0.332 0.000 0.217 160 A C 2.177 179.858 177.584 0.162 0.000 1.186 160 A CA 1.830 53.938 52.037 0.118 0.000 0.624 160 A CB -1.563 17.501 19.000 0.107 0.000 0.822 160 A HN 0.730 nan 8.150 nan 0.000 0.444 161 W N 0.522 121.839 121.300 0.028 0.000 2.358 161 W HA -0.143 4.717 4.660 0.334 0.000 0.303 161 W C 1.796 178.362 176.519 0.078 0.000 1.208 161 W CA 1.915 59.287 57.345 0.045 0.000 1.274 161 W CB -0.225 29.238 29.460 0.006 0.000 1.138 161 W HN 0.267 nan 8.180 nan 0.000 0.515 162 L N 0.400 121.772 121.223 0.249 0.000 2.093 162 L HA -0.197 4.342 4.340 0.332 0.000 0.208 162 L C 2.506 179.350 176.870 -0.043 0.000 1.085 162 L CA 1.468 56.360 54.840 0.088 0.000 0.755 162 L CB -0.812 41.354 42.059 0.178 0.000 0.904 162 L HN -0.107 nan 8.230 nan 0.000 0.435 163 K N 0.095 120.498 120.400 0.005 0.000 2.057 163 K HA -0.148 4.371 4.320 0.332 0.000 0.207 163 K C 2.252 178.830 176.600 -0.038 0.000 1.049 163 K CA 1.383 57.666 56.287 -0.006 0.000 0.931 163 K CB -0.269 32.244 32.500 0.022 0.000 0.714 163 K HN 0.278 nan 8.250 nan 0.000 0.440 164 A N 1.679 124.462 122.820 -0.061 0.000 1.902 164 A HA -0.201 4.318 4.320 0.332 0.000 0.217 164 A C 2.129 179.650 177.584 -0.105 0.000 1.181 164 A CA 1.604 53.601 52.037 -0.066 0.000 0.623 164 A CB -0.514 18.448 19.000 -0.064 0.000 0.818 164 A HN 0.360 nan 8.150 nan 0.000 0.443 165 M N -0.721 118.718 119.600 -0.269 0.000 2.080 165 M HA -0.225 4.454 4.480 0.332 0.000 0.260 165 M C 2.115 178.312 176.300 -0.172 0.000 1.068 165 M CA 2.601 57.720 55.300 -0.301 0.000 1.109 165 M CB -0.164 32.086 32.600 -0.582 0.000 1.342 165 M HN 0.271 nan 8.290 nan 0.000 0.405 166 K N 0.144 120.478 120.400 -0.110 0.000 2.074 166 K HA -0.139 4.380 4.320 0.332 0.000 0.209 166 K C 1.531 178.159 176.600 0.047 0.000 1.048 166 K CA 2.623 58.933 56.287 0.038 0.000 0.926 166 K CB -0.846 31.659 32.500 0.010 0.000 0.713 166 K HN 0.473 nan 8.250 nan 0.000 0.444 167 T N 0.608 115.166 114.554 0.005 0.000 2.777 167 T HA -0.032 4.517 4.350 0.332 0.000 0.266 167 T C 1.362 176.057 174.700 -0.008 0.000 1.040 167 T CA 1.531 63.632 62.100 0.001 0.000 1.141 167 T CB -0.233 68.643 68.868 0.013 0.000 0.868 167 T HN 0.261 nan 8.240 nan 0.000 0.444 168 N N 0.408 119.106 118.700 -0.003 0.000 2.432 168 N HA 0.181 5.120 4.740 0.332 0.000 0.174 168 N C 0.343 175.703 175.510 -0.249 0.000 1.037 168 N CA 0.088 53.132 53.050 -0.010 0.000 0.892 168 N CB -0.057 38.560 38.487 0.216 0.000 1.049 168 N HN 0.470 nan 8.380 nan 0.000 0.442 169 F N 0.829 120.356 119.950 -0.705 0.000 2.380 169 F HA 0.634 5.359 4.527 0.331 0.000 0.319 169 F C -0.152 175.309 175.800 -0.565 0.000 1.113 169 F CA -0.794 56.573 58.000 -1.055 0.000 1.056 169 F CB 0.349 38.360 39.000 -1.648 0.000 1.289 169 F HN -0.339 nan 8.300 nan 0.000 0.515 170 T N 2.409 116.287 114.554 -1.126 0.000 2.812 170 T HA 0.707 5.256 4.350 0.332 0.000 0.282 170 T C -0.447 173.479 174.700 -1.290 0.000 0.990 170 T CA -0.358 61.077 62.100 -1.110 0.000 0.960 170 T CB 1.080 69.635 68.868 -0.522 0.000 0.948 170 T HN 0.915 nan 8.240 nan 0.000 0.438 171 A N 3.380 125.389 122.820 -1.352 0.000 2.363 171 A HA 0.731 5.251 4.320 0.332 0.000 0.270 171 A C -1.188 176.011 177.584 -0.641 0.000 1.121 171 A CA -0.293 51.328 52.037 -0.693 0.000 0.800 171 A CB 0.132 18.895 19.000 -0.396 0.000 1.052 171 A HN 0.820 nan 8.150 nan 0.000 0.493 172 Y N 0.333 120.551 120.300 -0.137 0.000 2.536 172 Y HA 0.383 5.132 4.550 0.332 0.000 0.347 172 Y C 0.337 176.206 175.900 -0.052 0.000 1.000 172 Y CA -0.754 57.288 58.100 -0.097 0.000 1.051 172 Y CB 2.158 40.561 38.460 -0.095 0.000 1.259 172 Y HN 0.559 nan 8.280 nan 0.000 0.468 173 K N 2.293 122.764 120.400 0.118 0.000 2.219 173 K HA 0.499 5.018 4.320 0.332 0.000 0.280 173 K C -0.254 176.397 176.600 0.084 0.000 1.104 173 K CA -0.057 56.278 56.287 0.079 0.000 0.925 173 K CB 0.059 32.591 32.500 0.053 0.000 1.261 173 K HN 0.905 nan 8.250 nan 0.000 0.445 174 G N 2.362 111.208 108.800 0.077 0.000 2.906 174 G HA2 -0.179 3.980 3.960 0.332 0.000 0.686 174 G HA3 -0.179 3.980 3.960 0.332 0.000 0.686 174 G C 0.075 174.958 174.900 -0.029 0.000 1.170 174 G CA -0.997 44.138 45.100 0.058 0.000 0.775 174 G HN 0.521 nan 8.290 nan 0.000 0.630 175 N N 0.381 119.013 118.700 -0.113 0.000 2.223 175 N HA -0.147 4.792 4.740 0.332 0.000 0.185 175 N C 2.756 177.919 175.510 -0.578 0.000 1.016 175 N CA 1.884 54.675 53.050 -0.431 0.000 0.863 175 N CB -0.173 37.848 38.487 -0.776 0.000 0.983 175 N HN 0.943 nan 8.380 nan 0.000 0.429 176 S N -0.304 115.184 115.700 -0.353 0.000 2.402 176 S HA -0.076 4.593 4.470 0.332 0.000 0.229 176 S C 1.971 176.480 174.600 -0.152 0.000 1.021 176 S CA 1.331 59.434 58.200 -0.162 0.000 0.974 176 S CB -0.793 62.456 63.200 0.081 0.000 0.800 176 S HN 0.202 nan 8.310 nan 0.000 0.484 177 T N 2.614 117.093 114.554 -0.126 0.000 2.708 177 T HA -0.041 4.508 4.350 0.332 0.000 0.266 177 T C 1.940 176.438 174.700 -0.337 0.000 1.037 177 T CA 1.432 63.442 62.100 -0.150 0.000 1.146 177 T CB -0.755 68.097 68.868 -0.027 0.000 0.865 177 T HN 0.285 nan 8.240 nan 0.000 0.435 178 V N 1.864 121.595 119.914 -0.305 0.000 2.282 178 V HA -0.269 4.050 4.120 0.332 0.000 0.249 178 V C 2.480 178.359 176.094 -0.358 0.000 1.057 178 V CA 2.210 64.283 62.300 -0.379 0.000 1.032 178 V CB -0.663 31.056 31.823 -0.174 0.000 0.645 178 V HN 0.486 nan 8.190 nan 0.000 0.447 179 M N -0.394 119.030 119.600 -0.294 0.000 2.117 179 M HA -0.231 4.448 4.480 0.332 0.000 0.262 179 M C 2.344 178.515 176.300 -0.216 0.000 1.065 179 M CA 2.108 57.268 55.300 -0.234 0.000 1.114 179 M CB -0.269 32.211 32.600 -0.199 0.000 1.361 179 M HN 0.251 nan 8.290 nan 0.000 0.408 180 K N 0.071 120.342 120.400 -0.216 0.000 2.057 180 K HA -0.158 4.361 4.320 0.332 0.000 0.207 180 K C 1.816 178.285 176.600 -0.219 0.000 1.049 180 K CA 1.482 57.660 56.287 -0.181 0.000 0.931 180 K CB -0.196 32.217 32.500 -0.145 0.000 0.714 180 K HN 0.448 nan 8.250 nan 0.000 0.440 181 A N 0.665 123.272 122.820 -0.356 0.000 1.883 181 A HA -0.136 4.383 4.320 0.332 0.000 0.217 181 A C 2.242 179.685 177.584 -0.236 0.000 1.186 181 A CA 1.814 53.616 52.037 -0.390 0.000 0.624 181 A CB -0.732 17.726 19.000 -0.904 0.000 0.822 181 A HN 0.178 nan 8.150 nan 0.000 0.444 182 V N 1.059 120.834 119.914 -0.230 0.000 2.343 182 V HA -0.279 4.040 4.120 0.332 0.000 0.247 182 V C 2.453 178.473 176.094 -0.123 0.000 1.051 182 V CA 2.128 64.342 62.300 -0.144 0.000 1.036 182 V CB -1.019 30.717 31.823 -0.146 0.000 0.654 182 V HN 0.738 nan 8.190 nan 0.000 0.451 183 N N 0.451 119.067 118.700 -0.140 0.000 2.149 183 N HA -0.169 4.771 4.740 0.332 0.000 0.188 183 N C 1.676 177.130 175.510 -0.093 0.000 1.019 183 N CA 1.568 54.546 53.050 -0.119 0.000 0.857 183 N CB 0.005 38.420 38.487 -0.120 0.000 0.997 183 N HN 0.489 nan 8.380 nan 0.000 0.426 184 A N -0.110 122.654 122.820 -0.093 0.000 2.208 184 A HA 0.270 4.789 4.320 0.332 0.000 0.209 184 A C 1.434 178.988 177.584 -0.051 0.000 1.161 184 A CA 0.995 52.991 52.037 -0.068 0.000 0.782 184 A CB -0.364 18.594 19.000 -0.069 0.000 0.816 184 A HN 0.446 nan 8.150 nan 0.000 0.477 185 G N -0.956 107.813 108.800 -0.052 0.000 2.143 185 G HA2 -0.330 3.829 3.960 0.332 0.000 0.248 185 G HA3 -0.330 3.829 3.960 0.332 0.000 0.248 185 G C 0.636 175.527 174.900 -0.013 0.000 0.991 185 G CA 0.671 45.755 45.100 -0.026 0.000 0.689 185 G HN 0.566 nan 8.290 nan 0.000 0.522 186 Q N -1.329 118.457 119.800 -0.024 0.000 2.311 186 Q HA 0.430 4.969 4.340 0.332 0.000 0.203 186 Q C 0.977 177.000 176.000 0.039 0.000 0.954 186 Q CA 1.305 57.112 55.803 0.008 0.000 0.885 186 Q CB 0.736 29.481 28.738 0.013 0.000 0.963 186 Q HN 0.651 nan 8.270 nan 0.000 0.471 187 V N -0.181 119.748 119.914 0.025 0.000 2.932 187 V HA 0.075 4.394 4.120 0.332 0.000 0.307 187 V C -0.816 175.317 176.094 0.064 0.000 1.147 187 V CA -0.587 61.752 62.300 0.066 0.000 0.951 187 V CB 2.238 34.133 31.823 0.119 0.000 1.031 187 V HN -0.019 nan 8.190 nan 0.000 0.426 188 D N 2.319 122.792 120.400 0.122 0.000 2.178 188 D HA 0.064 4.903 4.640 0.332 0.000 0.202 188 D C 0.739 177.120 176.300 0.136 0.000 0.974 188 D CA 1.716 55.803 54.000 0.145 0.000 0.841 188 D CB 0.281 41.207 40.800 0.209 0.000 0.953 188 D HN 0.800 nan 8.370 nan 0.000 0.478 189 S N -1.953 113.821 115.700 0.122 0.000 2.643 189 S HA 0.719 5.389 4.470 0.332 0.000 0.270 189 S C -0.368 174.207 174.600 -0.041 0.000 1.166 189 S CA -0.522 57.630 58.200 -0.079 0.000 0.815 189 S CB 2.286 65.335 63.200 -0.251 0.000 1.139 189 S HN 0.182 nan 8.310 nan 0.000 0.472 190 G N -0.462 108.189 108.800 -0.248 0.000 2.677 190 G HA2 0.576 4.735 3.960 0.332 0.000 0.291 190 G HA3 0.576 4.735 3.960 0.332 0.000 0.291 190 G C -1.953 172.975 174.900 0.046 0.000 1.435 190 G CA -0.601 44.519 45.100 0.035 0.000 0.826 190 G HN 1.121 nan 8.290 nan 0.000 0.491 191 V N 1.970 122.061 119.914 0.296 0.000 2.328 191 V HA 0.601 4.920 4.120 0.332 0.000 0.278 191 V C 0.469 176.695 176.094 0.220 0.000 1.021 191 V CA -0.269 62.241 62.300 0.350 0.000 0.838 191 V CB -0.010 32.139 31.823 0.543 0.000 0.999 191 V HN 0.767 nan 8.190 nan 0.000 0.447 192 I N 1.186 121.816 120.570 0.099 0.000 3.631 192 I HA 0.713 5.082 4.170 0.332 0.000 0.294 192 I C -1.306 174.797 176.117 -0.024 0.000 1.154 192 I CA -1.186 60.091 61.300 -0.038 0.000 1.092 192 I CB 1.752 39.661 38.000 -0.152 0.000 1.367 192 I HN 0.243 nan 8.210 nan 0.000 0.470 193 Y N 0.906 121.314 120.300 0.181 0.000 2.488 193 Y HA 0.349 5.125 4.550 0.377 0.000 0.325 193 Y C 1.606 177.463 175.900 -0.073 0.000 1.204 193 Y CA -0.608 57.539 58.100 0.078 0.000 1.229 193 Y CB 0.533 38.968 38.460 -0.040 0.000 1.274 193 Y HN 0.537 nan 8.280 nan 0.000 0.493 194 H N 0.144 119.360 119.070 0.243 0.000 2.457 194 H HA -0.166 4.559 4.556 0.281 0.000 0.294 194 H C 1.177 176.674 175.328 0.283 0.000 1.064 194 H CA 2.065 58.286 56.048 0.288 0.000 1.330 194 H CB -0.593 29.466 29.762 0.496 0.000 1.395 194 H HN 0.849 nan 8.280 nan 0.000 0.541 195 Y N -0.547 119.358 120.300 -0.659 0.000 2.439 195 Y HA 0.002 4.743 4.550 0.319 0.000 0.292 195 Y C 1.925 177.751 175.900 -0.123 0.000 1.130 195 Y CA -0.135 57.702 58.100 -0.438 0.000 1.254 195 Y CB -1.246 36.882 38.460 -0.553 0.000 1.000 195 Y HN -0.073 nan 8.280 nan 0.000 0.554 196 Y N 1.872 122.037 120.300 -0.225 0.000 2.053 196 Y HA -0.173 4.586 4.550 0.348 0.000 0.277 196 Y C -0.011 175.838 175.900 -0.085 0.000 1.159 196 Y CA 2.161 60.211 58.100 -0.084 0.000 1.125 196 Y CB -2.116 36.252 38.460 -0.152 0.000 0.969 196 Y HN 0.177 nan 8.280 nan 0.000 0.492 197 P HA -0.155 nan 4.420 nan 0.000 0.219 197 P C 1.278 178.377 177.300 -0.336 0.000 1.150 197 P CA 1.583 64.562 63.100 -0.201 0.000 0.814 197 P CB -0.267 31.243 31.700 -0.317 0.000 0.787 198 F N 0.037 119.802 119.950 -0.307 0.000 2.113 198 F HA -0.137 4.611 4.527 0.369 0.000 0.297 198 F C 2.602 177.936 175.800 -0.776 0.000 1.103 198 F CA 1.091 58.645 58.000 -0.743 0.000 1.248 198 F CB -1.653 36.675 39.000 -1.120 0.000 0.999 198 F HN -0.293 nan 8.300 nan 0.000 0.475 199 V N 0.239 120.060 119.914 -0.155 0.000 2.287 199 V HA -0.354 3.965 4.120 0.332 0.000 0.248 199 V C 2.048 178.153 176.094 0.018 0.000 1.053 199 V CA 2.413 64.752 62.300 0.066 0.000 1.027 199 V CB -0.647 31.234 31.823 0.097 0.000 0.646 199 V HN 0.291 nan 8.190 nan 0.000 0.447 200 D N 0.108 120.496 120.400 -0.020 0.000 2.144 200 D HA -0.102 4.737 4.640 0.332 0.000 0.199 200 D C 2.162 178.431 176.300 -0.052 0.000 0.984 200 D CA 1.407 55.392 54.000 -0.024 0.000 0.834 200 D CB -0.407 40.372 40.800 -0.034 0.000 0.955 200 D HN 0.369 nan 8.370 nan 0.000 0.465 201 G N -0.064 108.667 108.800 -0.115 0.000 2.422 201 G HA2 -0.181 3.978 3.960 0.332 0.000 0.218 201 G HA3 -0.181 3.978 3.960 0.332 0.000 0.218 201 G C 1.603 176.485 174.900 -0.030 0.000 1.146 201 G CA 0.821 45.856 45.100 -0.108 0.000 0.769 201 G HN 0.393 nan 8.290 nan 0.000 0.547 202 A N -0.241 122.588 122.820 0.015 0.000 2.168 202 A HA 0.230 4.749 4.320 0.332 0.000 0.215 202 A C 1.993 179.623 177.584 0.076 0.000 1.152 202 A CA 1.404 53.514 52.037 0.121 0.000 0.716 202 A CB -0.047 19.140 19.000 0.310 0.000 0.794 202 A HN 0.415 nan 8.150 nan 0.000 0.465 203 K N -1.317 119.108 120.400 0.041 0.000 3.860 203 K HA 0.132 4.651 4.320 0.332 0.000 0.165 203 K C 1.977 178.584 176.600 0.012 0.000 1.146 203 K CA 0.888 57.191 56.287 0.027 0.000 1.673 203 K CB -0.330 32.184 32.500 0.024 0.000 2.306 203 K HN 0.285 nan 8.250 nan 0.000 0.504 204 T N -2.291 112.264 114.554 0.001 0.000 3.051 204 T HA 0.170 4.719 4.350 0.332 0.000 0.255 204 T C 1.431 176.119 174.700 -0.020 0.000 1.085 204 T CA 0.750 62.845 62.100 -0.007 0.000 1.109 204 T CB 0.288 69.151 68.868 -0.007 0.000 0.921 204 T HN 0.661 nan 8.240 nan 0.000 0.488 205 G N 1.346 110.128 108.800 -0.031 0.000 2.179 205 G HA2 -0.259 3.900 3.960 0.332 0.000 0.260 205 G HA3 -0.259 3.900 3.960 0.332 0.000 0.260 205 G C 0.797 175.663 174.900 -0.056 0.000 0.977 205 G CA 0.421 45.489 45.100 -0.053 0.000 0.641 205 G HN 0.513 nan 8.290 nan 0.000 0.533 206 E N 0.097 120.272 120.200 -0.043 0.000 2.481 206 E HA 0.044 4.593 4.350 0.332 0.000 0.195 206 E C 1.682 178.251 176.600 -0.052 0.000 1.047 206 E CA 0.620 56.994 56.400 -0.044 0.000 0.867 206 E CB -0.218 29.463 29.700 -0.032 0.000 0.858 206 E HN 0.778 nan 8.360 nan 0.000 0.513 207 N N -0.340 118.326 118.700 -0.055 0.000 2.270 207 N HA -0.018 4.921 4.740 0.332 0.000 0.198 207 N C 0.711 176.167 175.510 -0.090 0.000 1.117 207 N CA 0.358 53.368 53.050 -0.066 0.000 0.845 207 N CB 0.640 39.097 38.487 -0.050 0.000 0.980 207 N HN -0.013 nan 8.380 nan 0.000 0.486 208 S N -1.494 114.146 115.700 -0.099 0.000 2.800 208 S HA 0.036 4.705 4.470 0.332 0.000 0.266 208 S C 0.938 175.454 174.600 -0.140 0.000 1.029 208 S CA -0.673 57.448 58.200 -0.132 0.000 1.302 208 S CB -0.433 62.677 63.200 -0.149 0.000 1.212 208 S HN 0.231 nan 8.310 nan 0.000 0.683 209 N N 2.680 121.313 118.700 -0.111 0.000 2.459 209 N HA -0.020 4.920 4.740 0.332 0.000 0.181 209 N C 0.497 175.945 175.510 -0.104 0.000 1.046 209 N CA 0.873 53.862 53.050 -0.101 0.000 0.904 209 N CB -0.819 37.624 38.487 -0.074 0.000 0.964 209 N HN 0.672 nan 8.380 nan 0.000 0.444 210 N N -0.218 118.414 118.700 -0.113 0.000 2.184 210 N HA 0.190 5.129 4.740 0.332 0.000 0.206 210 N C -0.175 175.240 175.510 -0.157 0.000 1.151 210 N CA -0.451 52.531 53.050 -0.113 0.000 0.878 210 N CB 0.607 39.039 38.487 -0.091 0.000 1.014 210 N HN 0.291 nan 8.380 nan 0.000 0.512 211 I N -2.417 118.038 120.570 -0.193 0.000 2.707 211 I HA 0.539 4.908 4.170 0.332 0.000 0.309 211 I C -0.494 175.422 176.117 -0.335 0.000 1.001 211 I CA -0.824 60.314 61.300 -0.270 0.000 1.129 211 I CB 1.148 39.005 38.000 -0.240 0.000 1.308 211 I HN -0.298 nan 8.210 nan 0.000 0.466 212 K N 3.937 124.018 120.400 -0.532 0.000 2.395 212 K HA 0.646 5.165 4.320 0.332 0.000 0.247 212 K C -1.282 175.093 176.600 -0.374 0.000 0.973 212 K CA -0.611 55.383 56.287 -0.488 0.000 0.828 212 K CB 2.233 34.361 32.500 -0.620 0.000 1.272 212 K HN 0.656 nan 8.250 nan 0.000 0.439 213 L N 1.601 122.758 121.223 -0.110 0.000 2.317 213 L HA 0.434 4.973 4.340 0.332 0.000 0.281 213 L C -0.886 176.096 176.870 0.185 0.000 1.024 213 L CA -1.148 53.681 54.840 -0.018 0.000 0.810 213 L CB 1.028 43.018 42.059 -0.114 0.000 1.240 213 L HN 0.522 nan 8.230 nan 0.000 0.427 214 Y N 2.714 123.039 120.300 0.042 0.000 2.350 214 Y HA 0.460 5.213 4.550 0.338 0.000 0.338 214 Y C -1.362 174.395 175.900 -0.238 0.000 0.961 214 Y CA -0.994 57.129 58.100 0.039 0.000 1.100 214 Y CB 1.090 39.611 38.460 0.103 0.000 1.179 214 Y HN 0.310 nan 8.280 nan 0.000 0.454 215 Y N 6.729 126.720 120.300 -0.515 0.000 2.328 215 Y HA 0.256 4.999 4.550 0.322 0.000 0.337 215 Y C 0.478 175.877 175.900 -0.835 0.000 1.008 215 Y CA -0.528 57.290 58.100 -0.470 0.000 1.129 215 Y CB 0.627 38.991 38.460 -0.160 0.000 1.185 215 Y HN 0.704 nan 8.280 nan 0.000 0.476 216 F N 1.206 120.914 119.950 -0.403 0.000 2.126 216 F HA -0.186 4.537 4.527 0.326 0.000 0.299 216 F C 1.261 176.981 175.800 -0.134 0.000 1.096 216 F CA 1.262 59.074 58.000 -0.313 0.000 1.255 216 F CB -0.316 38.607 39.000 -0.129 0.000 0.997 216 F HN 0.506 nan 8.300 nan 0.000 0.479 217 K N -1.685 118.753 120.400 0.063 0.000 1.682 217 K HA -0.337 4.183 4.320 0.332 0.000 0.585 217 K C 0.087 176.670 176.600 -0.029 0.000 1.828 217 K CA 0.969 57.193 56.287 -0.105 0.000 0.967 217 K CB -1.169 31.101 32.500 -0.383 0.000 1.624 217 K HN 0.280 nan 8.250 nan 0.000 0.656 218 H N 0.510 119.606 119.070 0.044 0.000 2.822 218 H HA -0.180 4.577 4.556 0.336 0.000 0.295 218 H C 0.113 175.454 175.328 0.020 0.000 1.151 218 H CA 1.669 57.737 56.048 0.034 0.000 1.151 218 H CB -1.848 27.942 29.762 0.048 0.000 1.343 218 H HN 0.580 nan 8.280 nan 0.000 0.382 219 Q N -1.513 118.331 119.800 0.074 0.000 2.461 219 Q HA -0.239 4.300 4.340 0.332 0.000 0.264 219 Q C 0.114 176.133 176.000 0.031 0.000 1.085 219 Q CA 1.458 57.289 55.803 0.047 0.000 1.006 219 Q CB -0.880 27.878 28.738 0.033 0.000 1.437 219 Q HN 0.671 nan 8.270 nan 0.000 0.514 220 D N -0.369 120.054 120.400 0.040 0.000 2.382 220 D HA 0.063 4.902 4.640 0.332 0.000 0.240 220 D C -1.329 174.911 176.300 -0.100 0.000 1.146 220 D CA -1.562 52.410 54.000 -0.047 0.000 0.897 220 D CB 0.913 41.683 40.800 -0.049 0.000 1.197 220 D HN -0.182 nan 8.370 nan 0.000 0.432 221 P HA -0.037 nan 4.420 nan 0.000 0.217 221 P C 1.095 178.262 177.300 -0.220 0.000 1.148 221 P CA 1.126 64.082 63.100 -0.240 0.000 0.828 221 P CB 0.104 31.569 31.700 -0.391 0.000 0.783 222 G N -0.443 108.115 108.800 -0.403 0.000 2.598 222 G HA2 -0.069 4.090 3.960 0.332 0.000 0.215 222 G HA3 -0.069 4.090 3.960 0.332 0.000 0.215 222 G C 1.290 176.266 174.900 0.127 0.000 1.131 222 G CA 0.604 45.468 45.100 -0.395 0.000 0.785 222 G HN 0.352 nan 8.290 nan 0.000 0.539 223 A N 0.073 122.973 122.820 0.134 0.000 2.345 223 A HA 0.470 4.989 4.320 0.332 0.000 0.225 223 A C 0.556 178.267 177.584 0.212 0.000 1.243 223 A CA -0.810 51.349 52.037 0.203 0.000 0.875 223 A CB -0.316 18.764 19.000 0.133 0.000 0.929 223 A HN 0.243 nan 8.150 nan 0.000 0.502 224 F N 1.105 121.093 119.950 0.064 0.000 2.604 224 F HA 0.184 4.934 4.527 0.372 0.000 0.393 224 F C 0.005 175.893 175.800 0.147 0.000 1.043 224 F CA 0.194 58.240 58.000 0.077 0.000 1.227 224 F CB 0.399 39.431 39.000 0.053 0.000 1.016 224 F HN -0.102 nan 8.300 nan 0.000 0.556 225 V N 7.127 126.787 119.914 -0.424 0.000 2.333 225 V HA 0.165 4.484 4.120 0.332 0.000 0.274 225 V C 0.127 175.633 176.094 -0.980 0.000 1.028 225 V CA -0.571 61.429 62.300 -0.500 0.000 0.851 225 V CB 0.982 32.684 31.823 -0.201 0.000 1.000 225 V HN 0.861 nan 8.190 nan 0.000 0.456 226 S N 6.335 121.441 115.700 -0.990 0.000 2.499 226 S HA 0.538 5.207 4.470 0.332 0.000 0.275 226 S C -0.324 174.101 174.600 -0.291 0.000 1.257 226 S CA -0.476 57.288 58.200 -0.726 0.000 1.050 226 S CB 0.058 62.996 63.200 -0.435 0.000 0.937 226 S HN 0.511 nan 8.310 nan 0.000 0.490 227 I N 4.411 124.940 120.570 -0.067 0.000 2.331 227 I HA 0.226 4.595 4.170 0.332 0.000 0.292 227 I C 0.503 176.660 176.117 0.067 0.000 0.998 227 I CA -0.350 60.972 61.300 0.037 0.000 1.267 227 I CB 1.701 39.825 38.000 0.207 0.000 1.386 227 I HN 0.488 nan 8.210 nan 0.000 0.476 228 S N 3.845 119.558 115.700 0.021 0.000 2.565 228 S HA 0.506 5.176 4.470 0.332 0.000 0.276 228 S C 0.342 174.982 174.600 0.066 0.000 1.326 228 S CA -0.596 57.608 58.200 0.006 0.000 1.045 228 S CB 1.247 64.452 63.200 0.008 0.000 0.918 228 S HN 0.816 nan 8.310 nan 0.000 0.505 229 G N 0.376 109.148 108.800 -0.047 0.000 2.473 229 G HA2 0.699 4.858 3.960 0.332 0.000 0.321 229 G HA3 0.699 4.858 3.960 0.332 0.000 0.321 229 G C -0.602 174.263 174.900 -0.057 0.000 1.200 229 G CA -0.889 44.207 45.100 -0.006 0.000 0.963 229 G HN 0.871 nan 8.290 nan 0.000 0.483 230 G N -1.277 107.546 108.800 0.039 0.000 2.662 230 G HA2 0.757 4.916 3.960 0.332 0.000 0.302 230 G HA3 0.757 4.916 3.960 0.332 0.000 0.302 230 G C -0.515 174.351 174.900 -0.057 0.000 1.389 230 G CA -0.040 45.058 45.100 -0.002 0.000 0.998 230 G HN 1.138 nan 8.290 nan 0.000 0.502 231 G N -0.746 107.993 108.800 -0.102 0.000 2.690 231 G HA2 0.601 4.760 3.960 0.332 0.000 0.293 231 G HA3 0.601 4.760 3.960 0.332 0.000 0.293 231 G C -1.589 173.348 174.900 0.061 0.000 1.399 231 G CA -0.525 44.377 45.100 -0.330 0.000 0.890 231 G HN 0.863 nan 8.290 nan 0.000 0.485 232 V N 2.137 122.121 119.914 0.116 0.000 2.398 232 V HA 0.360 4.679 4.120 0.332 0.000 0.286 232 V C -0.049 176.257 176.094 0.354 0.000 1.026 232 V CA -0.979 61.448 62.300 0.212 0.000 0.868 232 V CB 1.487 33.392 31.823 0.136 0.000 0.982 232 V HN 0.561 nan 8.190 nan 0.000 0.443 233 L N 4.010 125.392 121.223 0.266 0.000 2.410 233 L HA 0.208 4.747 4.340 0.332 0.000 0.273 233 L C 1.641 178.574 176.870 0.105 0.000 1.152 233 L CA 0.629 55.569 54.840 0.165 0.000 0.855 233 L CB 0.516 42.578 42.059 0.004 0.000 1.129 233 L HN 0.857 nan 8.230 nan 0.000 0.463 234 A N 3.365 126.239 122.820 0.090 0.000 2.024 234 A HA -0.172 4.347 4.320 0.332 0.000 0.220 234 A C 2.049 179.641 177.584 0.014 0.000 1.164 234 A CA 1.862 53.932 52.037 0.056 0.000 0.643 234 A CB -0.354 18.672 19.000 0.043 0.000 0.806 234 A HN 0.860 nan 8.150 nan 0.000 0.451 235 S N -0.599 115.092 115.700 -0.014 0.000 2.561 235 S HA 0.077 4.746 4.470 0.332 0.000 0.225 235 S C 0.994 175.568 174.600 -0.044 0.000 0.977 235 S CA 0.560 58.737 58.200 -0.038 0.000 0.926 235 S CB -0.709 62.455 63.200 -0.061 0.000 0.769 235 S HN 0.477 nan 8.310 nan 0.000 0.533 236 S N 1.415 117.101 115.700 -0.023 0.000 2.546 236 S HA 0.132 4.801 4.470 0.332 0.000 0.290 236 S C 0.941 175.494 174.600 -0.078 0.000 1.290 236 S CA -0.324 57.859 58.200 -0.028 0.000 1.069 236 S CB 0.398 63.615 63.200 0.028 0.000 0.846 236 S HN 0.514 nan 8.310 nan 0.000 0.495 237 K N 2.718 123.005 120.400 -0.188 0.000 2.432 237 K HA 0.020 4.539 4.320 0.332 0.000 0.196 237 K C 0.092 176.385 176.600 -0.512 0.000 1.038 237 K CA 0.651 56.711 56.287 -0.378 0.000 0.986 237 K CB -0.012 32.144 32.500 -0.574 0.000 0.782 237 K HN 0.657 nan 8.250 nan 0.000 0.485 238 H N 0.285 119.368 119.070 0.021 0.000 2.624 238 H HA 0.150 4.905 4.556 0.331 0.000 0.233 238 H C 0.605 175.961 175.328 0.048 0.000 1.376 238 H CA -0.223 55.845 56.048 0.035 0.000 1.137 238 H CB 0.574 30.358 29.762 0.036 0.000 1.867 238 H HN 0.133 nan 8.280 nan 0.000 0.547 239 Q N 0.387 120.248 119.800 0.102 0.000 2.061 239 Q HA -0.219 4.320 4.340 0.332 0.000 0.204 239 Q C 1.937 178.004 176.000 0.112 0.000 0.984 239 Q CA 1.295 57.154 55.803 0.094 0.000 0.846 239 Q CB 0.134 28.910 28.738 0.063 0.000 0.902 239 Q HN 0.580 nan 8.270 nan 0.000 0.421 240 Q N 0.630 120.496 119.800 0.110 0.000 2.061 240 Q HA -0.250 4.289 4.340 0.332 0.000 0.204 240 Q C 1.866 177.955 176.000 0.148 0.000 0.984 240 Q CA 1.710 57.580 55.803 0.112 0.000 0.846 240 Q CB 0.147 28.942 28.738 0.096 0.000 0.902 240 Q HN 0.325 nan 8.270 nan 0.000 0.421 241 Q N -0.157 119.747 119.800 0.173 0.000 2.172 241 Q HA -0.005 4.534 4.340 0.332 0.000 0.200 241 Q C 1.816 177.962 176.000 0.243 0.000 0.964 241 Q CA 1.481 57.418 55.803 0.223 0.000 0.855 241 Q CB -0.282 28.565 28.738 0.182 0.000 0.918 241 Q HN 0.489 nan 8.270 nan 0.000 0.444 242 A N 0.479 123.405 122.820 0.177 0.000 1.873 242 A HA -0.196 4.324 4.320 0.332 0.000 0.215 242 A C 2.000 179.676 177.584 0.154 0.000 1.186 242 A CA 1.138 53.260 52.037 0.143 0.000 0.616 242 A CB -0.364 18.707 19.000 0.118 0.000 0.823 242 A HN 0.240 nan 8.150 nan 0.000 0.442 243 Q N -0.413 119.468 119.800 0.135 0.000 2.096 243 Q HA -0.173 4.366 4.340 0.332 0.000 0.204 243 Q C 2.421 178.496 176.000 0.124 0.000 0.982 243 Q CA 1.585 57.452 55.803 0.107 0.000 0.850 243 Q CB -0.583 28.207 28.738 0.088 0.000 0.901 243 Q HN 0.667 nan 8.270 nan 0.000 0.422 244 A N 0.479 123.412 122.820 0.189 0.000 1.933 244 A HA -0.181 4.338 4.320 0.332 0.000 0.218 244 A C 1.911 179.671 177.584 0.294 0.000 1.175 244 A CA 1.162 53.362 52.037 0.272 0.000 0.628 244 A CB -0.775 18.441 19.000 0.360 0.000 0.814 244 A HN 0.358 nan 8.150 nan 0.000 0.444 245 F N 0.929 120.854 119.950 -0.041 0.000 2.075 245 F HA -0.170 4.558 4.527 0.335 0.000 0.297 245 F C 2.006 177.649 175.800 -0.262 0.000 1.113 245 F CA 1.616 59.277 58.000 -0.565 0.000 1.218 245 F CB -0.111 38.419 39.000 -0.784 0.000 0.984 245 F HN 0.139 nan 8.300 nan 0.000 0.472 246 I N 0.725 121.236 120.570 -0.098 0.000 2.208 246 I HA -0.299 4.070 4.170 0.332 0.000 0.245 246 I C 2.392 178.388 176.117 -0.202 0.000 1.097 246 I CA 1.513 62.706 61.300 -0.179 0.000 1.363 246 I CB -1.506 36.474 38.000 -0.034 0.000 1.051 246 I HN 0.243 nan 8.210 nan 0.000 0.413 247 K N -0.157 120.194 120.400 -0.083 0.000 2.097 247 K HA -0.251 4.268 4.320 0.332 0.000 0.206 247 K C 2.287 178.827 176.600 -0.100 0.000 1.049 247 K CA 1.634 57.881 56.287 -0.068 0.000 0.933 247 K CB -0.280 32.225 32.500 0.008 0.000 0.717 247 K HN 0.315 nan 8.250 nan 0.000 0.442 248 W N 1.852 122.994 121.300 -0.264 0.000 2.379 248 W HA -0.143 4.715 4.660 0.329 0.000 0.307 248 W C 1.703 177.934 176.519 -0.480 0.000 1.200 248 W CA 1.851 59.041 57.345 -0.258 0.000 1.297 248 W CB -0.043 29.369 29.460 -0.080 0.000 1.140 248 W HN 0.146 nan 8.180 nan 0.000 0.507 249 I N -0.983 119.315 120.570 -0.454 0.000 2.676 249 I HA -0.103 4.266 4.170 0.332 0.000 0.259 249 I C 1.873 177.559 176.117 -0.717 0.000 1.194 249 I CA 1.897 62.630 61.300 -0.944 0.000 1.473 249 I CB -1.153 35.807 38.000 -1.732 0.000 1.096 249 I HN 0.037 nan 8.210 nan 0.000 0.443 250 T N -1.500 112.771 114.554 -0.470 0.000 3.081 250 T HA 0.366 4.915 4.350 0.332 0.000 0.250 250 T C 1.128 175.675 174.700 -0.256 0.000 1.100 250 T CA 0.180 62.101 62.100 -0.299 0.000 1.038 250 T CB -0.378 68.365 68.868 -0.208 0.000 0.962 250 T HN 0.421 nan 8.240 nan 0.000 0.516 251 G N 0.879 109.484 108.800 -0.325 0.000 2.535 251 G HA2 0.325 4.484 3.960 0.332 0.000 0.282 251 G HA3 0.325 4.484 3.960 0.332 0.000 0.282 251 G C 0.710 175.405 174.900 -0.341 0.000 1.350 251 G CA -0.463 44.451 45.100 -0.309 0.000 1.039 251 G HN 0.276 nan 8.290 nan 0.000 0.509 252 K N -0.762 119.455 120.400 -0.305 0.000 2.103 252 K HA -0.139 4.381 4.320 0.332 0.000 0.207 252 K C 2.404 178.797 176.600 -0.345 0.000 1.048 252 K CA 1.559 57.691 56.287 -0.259 0.000 0.930 252 K CB -0.058 32.325 32.500 -0.196 0.000 0.716 252 K HN 0.405 nan 8.250 nan 0.000 0.444 253 Q N -0.486 118.958 119.800 -0.594 0.000 2.079 253 Q HA -0.066 4.473 4.340 0.332 0.000 0.200 253 Q C 2.215 177.776 176.000 -0.732 0.000 0.974 253 Q CA 1.659 57.006 55.803 -0.760 0.000 0.840 253 Q CB -0.442 27.464 28.738 -1.388 0.000 0.898 253 Q HN 0.510 nan 8.270 nan 0.000 0.430 254 G N 0.915 109.187 108.800 -0.879 0.000 2.394 254 G HA2 -0.217 3.942 3.960 0.332 0.000 0.215 254 G HA3 -0.217 3.942 3.960 0.332 0.000 0.215 254 G C 1.457 176.385 174.900 0.047 0.000 1.165 254 G CA 0.260 45.127 45.100 -0.388 0.000 0.784 254 G HN 0.196 nan 8.290 nan 0.000 0.535 255 Q N 0.639 120.371 119.800 -0.112 0.000 2.172 255 Q HA -0.063 4.476 4.340 0.332 0.000 0.200 255 Q C 2.530 178.525 176.000 -0.008 0.000 0.964 255 Q CA 1.372 57.165 55.803 -0.016 0.000 0.855 255 Q CB -0.264 28.428 28.738 -0.076 0.000 0.918 255 Q HN 0.888 nan 8.270 nan 0.000 0.444 256 E N 0.569 120.739 120.200 -0.051 0.000 2.153 256 E HA -0.156 4.393 4.350 0.332 0.000 0.194 256 E C 1.950 178.539 176.600 -0.019 0.000 0.988 256 E CA 0.768 57.142 56.400 -0.044 0.000 0.811 256 E CB -0.425 29.238 29.700 -0.061 0.000 0.746 256 E HN 0.298 nan 8.360 nan 0.000 0.466 257 I N 1.269 121.864 120.570 0.041 0.000 2.264 257 I HA -0.275 4.094 4.170 0.332 0.000 0.248 257 I C 2.534 178.619 176.117 -0.053 0.000 1.111 257 I CA 1.038 62.359 61.300 0.035 0.000 1.382 257 I CB -0.209 37.883 38.000 0.154 0.000 1.060 257 I HN 0.145 nan 8.210 nan 0.000 0.418 258 L N 0.139 121.355 121.223 -0.012 0.000 2.083 258 L HA -0.229 4.310 4.340 0.332 0.000 0.209 258 L C 2.743 179.516 176.870 -0.162 0.000 1.083 258 L CA 1.296 56.078 54.840 -0.095 0.000 0.752 258 L CB -0.590 41.462 42.059 -0.013 0.000 0.899 258 L HN 0.245 nan 8.230 nan 0.000 0.433 259 R N 0.021 120.450 120.500 -0.118 0.000 2.075 259 R HA -0.152 4.387 4.340 0.332 0.000 0.232 259 R C 2.219 178.408 176.300 -0.184 0.000 1.126 259 R CA 1.990 58.008 56.100 -0.136 0.000 0.963 259 R CB -0.098 30.151 30.300 -0.085 0.000 0.858 259 R HN 0.476 nan 8.270 nan 0.000 0.435 260 T N -1.402 113.054 114.554 -0.163 0.000 3.037 260 T HA 0.029 4.578 4.350 0.332 0.000 0.252 260 T C 0.800 175.373 174.700 -0.211 0.000 1.073 260 T CA -0.091 61.917 62.100 -0.154 0.000 1.091 260 T CB -0.278 68.537 68.868 -0.088 0.000 0.935 260 T HN 0.291 nan 8.240 nan 0.000 0.488 261 N N 2.128 120.671 118.700 -0.262 0.000 2.381 261 N HA 0.151 5.091 4.740 0.332 0.000 0.289 261 N C 0.007 175.243 175.510 -0.457 0.000 1.288 261 N CA -0.551 52.330 53.050 -0.282 0.000 0.960 261 N CB -0.211 38.128 38.487 -0.248 0.000 1.116 261 N HN -0.064 nan 8.380 nan 0.000 0.557 262 N N -1.735 116.753 118.700 -0.353 0.000 2.273 262 N HA 0.298 5.237 4.740 0.332 0.000 0.231 262 N C 0.003 175.397 175.510 -0.193 0.000 1.134 262 N CA -0.056 52.802 53.050 -0.321 0.000 0.856 262 N CB 0.325 38.797 38.487 -0.026 0.000 1.068 262 N HN 0.661 nan 8.380 nan 0.000 0.510 263 A N -0.352 122.257 122.820 -0.352 0.000 2.044 263 A HA 0.201 4.721 4.320 0.332 0.000 0.213 263 A C 0.332 177.861 177.584 -0.092 0.000 1.169 263 A CA 0.105 51.994 52.037 -0.247 0.000 0.724 263 A CB -0.440 18.351 19.000 -0.349 0.000 0.840 263 A HN 0.238 nan 8.150 nan 0.000 0.463 264 F N -0.168 119.654 119.950 -0.213 0.000 3.093 264 F HA -0.211 4.504 4.527 0.314 0.000 0.287 264 F C 0.222 175.888 175.800 -0.223 0.000 0.882 264 F CA 0.881 58.744 58.000 -0.228 0.000 1.063 264 F CB -2.131 36.765 39.000 -0.173 0.000 1.097 264 F HN 0.359 nan 8.300 nan 0.000 0.604 265 E N -0.884 119.213 120.200 -0.171 0.000 2.248 265 E HA 0.385 4.934 4.350 0.332 0.000 0.272 265 E C -0.411 176.110 176.600 -0.132 0.000 1.008 265 E CA -1.018 55.314 56.400 -0.114 0.000 0.856 265 E CB 0.896 30.477 29.700 -0.198 0.000 1.120 265 E HN 0.153 nan 8.360 nan 0.000 0.397 266 Y N 0.733 121.024 120.300 -0.016 0.000 2.346 266 Y HA 0.217 4.682 4.550 -0.141 0.000 0.330 266 Y C 0.708 176.530 175.900 -0.129 0.000 1.178 266 Y CA -0.330 57.706 58.100 -0.107 0.000 1.331 266 Y CB 0.748 39.094 38.460 -0.190 0.000 1.253 266 Y HN 0.506 nan 8.280 nan 0.000 0.529 267 A N 2.001 124.853 122.820 0.054 0.000 2.425 267 A HA 0.417 4.936 4.320 0.332 0.000 0.249 267 A C 0.751 178.294 177.584 -0.067 0.000 1.084 267 A CA -0.061 51.977 52.037 0.001 0.000 0.781 267 A CB 0.108 19.106 19.000 -0.003 0.000 1.019 267 A HN 0.942 nan 8.150 nan 0.000 0.490 268 V N 0.572 120.436 119.914 -0.083 0.000 3.477 268 V HA 0.405 4.724 4.120 0.332 0.000 0.297 268 V C 0.958 177.073 176.094 0.036 0.000 1.433 268 V CA 0.349 62.591 62.300 -0.097 0.000 1.052 268 V CB -0.758 30.972 31.823 -0.156 0.000 0.895 268 V HN 1.022 nan 8.190 nan 0.000 0.438 269 G N 0.856 109.650 108.800 -0.010 0.000 2.491 269 G HA2 0.400 4.559 3.960 0.332 0.000 0.242 269 G HA3 0.400 4.559 3.960 0.332 0.000 0.242 269 G C -0.144 174.753 174.900 -0.006 0.000 1.266 269 G CA -0.135 44.950 45.100 -0.025 0.000 0.844 269 G HN 0.287 nan 8.290 nan 0.000 0.571 270 V N 2.199 122.102 119.914 -0.019 0.000 2.509 270 V HA 0.314 4.633 4.120 0.332 0.000 0.297 270 V C 1.724 177.801 176.094 -0.030 0.000 1.014 270 V CA 1.738 64.024 62.300 -0.023 0.000 1.127 270 V CB 0.304 32.104 31.823 -0.038 0.000 0.925 270 V HN 1.772 nan 8.190 nan 0.000 0.480 271 G N 3.941 112.728 108.800 -0.021 0.000 2.168 271 G HA2 -0.169 3.990 3.960 0.332 0.000 0.263 271 G HA3 -0.169 3.990 3.960 0.332 0.000 0.263 271 G C 0.374 175.258 174.900 -0.026 0.000 0.977 271 G CA 0.171 45.255 45.100 -0.025 0.000 0.659 271 G HN 1.608 nan 8.290 nan 0.000 0.533 272 A N 0.060 122.866 122.820 -0.023 0.000 2.309 272 A HA 0.841 5.360 4.320 0.332 0.000 0.290 272 A C 0.795 178.370 177.584 -0.014 0.000 1.206 272 A CA 0.860 52.881 52.037 -0.027 0.000 0.850 272 A CB 0.552 19.532 19.000 -0.033 0.000 1.118 272 A HN 2.009 nan 8.150 nan 0.000 0.523 273 A N 3.111 125.919 122.820 -0.020 0.000 2.371 273 A HA 0.613 5.132 4.320 0.332 0.000 0.257 273 A C 0.776 178.351 177.584 -0.015 0.000 1.089 273 A CA -0.151 51.878 52.037 -0.012 0.000 0.794 273 A CB 0.200 19.188 19.000 -0.020 0.000 1.029 273 A HN 0.833 nan 8.150 nan 0.000 0.488 274 S N 0.701 116.402 115.700 0.003 0.000 2.738 274 S HA 0.250 4.919 4.470 0.332 0.000 0.284 274 S C 0.520 175.074 174.600 -0.077 0.000 1.146 274 S CA -0.796 57.388 58.200 -0.027 0.000 0.997 274 S CB 0.415 63.648 63.200 0.055 0.000 1.081 274 S HN 0.846 nan 8.310 nan 0.000 0.553 275 N N 2.529 121.139 118.700 -0.150 0.000 2.357 275 N HA -0.012 4.927 4.740 0.332 0.000 0.257 275 N C -1.622 173.839 175.510 -0.080 0.000 1.250 275 N CA -0.988 51.975 53.050 -0.145 0.000 0.862 275 N CB 0.818 39.173 38.487 -0.221 0.000 1.066 275 N HN 0.229 nan 8.380 nan 0.000 0.468 276 P HA -0.102 nan 4.420 nan 0.000 0.225 276 P C 0.520 177.835 177.300 0.024 0.000 1.148 276 P CA 1.213 64.313 63.100 -0.001 0.000 0.779 276 P CB 0.308 32.015 31.700 0.012 0.000 0.780 277 K N -0.706 119.723 120.400 0.047 0.000 2.362 277 K HA 0.035 4.554 4.320 0.332 0.000 0.200 277 K C 1.055 177.650 176.600 -0.008 0.000 1.046 277 K CA 0.335 56.684 56.287 0.104 0.000 0.952 277 K CB -0.221 32.422 32.500 0.239 0.000 0.753 277 K HN 0.250 nan 8.250 nan 0.000 0.466 278 L N 1.428 122.551 121.223 -0.167 0.000 2.375 278 L HA 0.141 4.681 4.340 0.332 0.000 0.271 278 L C 0.181 177.034 176.870 -0.027 0.000 1.107 278 L CA -0.843 53.850 54.840 -0.244 0.000 0.806 278 L CB 1.234 43.033 42.059 -0.433 0.000 1.146 278 L HN -0.218 nan 8.230 nan 0.000 0.447 279 V N 3.157 123.072 119.914 0.002 0.000 2.540 279 V HA 0.033 4.352 4.120 0.332 0.000 0.297 279 V C -1.917 174.182 176.094 0.008 0.000 1.024 279 V CA -1.050 61.212 62.300 -0.064 0.000 1.105 279 V CB 0.192 31.814 31.823 -0.335 0.000 0.938 279 V HN 0.630 nan 8.190 nan 0.000 0.482 280 P HA 0.080 nan 4.420 nan 0.000 0.265 280 P C 1.035 178.249 177.300 -0.144 0.000 1.193 280 P CA 0.066 63.154 63.100 -0.020 0.000 0.765 280 P CB 0.522 32.202 31.700 -0.035 0.000 0.823 281 L N 3.201 124.274 121.223 -0.251 0.000 2.043 281 L HA -0.286 4.254 4.340 0.332 0.000 0.212 281 L C 2.361 179.104 176.870 -0.211 0.000 1.075 281 L CA 2.009 56.600 54.840 -0.414 0.000 0.752 281 L CB -0.716 41.106 42.059 -0.394 0.000 0.891 281 L HN 0.502 nan 8.230 nan 0.000 0.432 282 K N -1.000 119.325 120.400 -0.125 0.000 2.211 282 K HA -0.193 4.326 4.320 0.332 0.000 0.204 282 K C 1.083 177.621 176.600 -0.104 0.000 1.047 282 K CA 1.747 57.979 56.287 -0.092 0.000 0.935 282 K CB -0.313 32.148 32.500 -0.065 0.000 0.728 282 K HN 0.262 nan 8.250 nan 0.000 0.452 283 D N 0.940 121.266 120.400 -0.124 0.000 2.355 283 D HA 0.033 4.872 4.640 0.332 0.000 0.218 283 D C 1.660 177.861 176.300 -0.166 0.000 1.004 283 D CA 0.509 54.432 54.000 -0.129 0.000 0.880 283 D CB 0.165 40.892 40.800 -0.121 0.000 0.911 283 D HN 0.271 nan 8.370 nan 0.000 0.528 284 L N 0.066 121.179 121.223 -0.183 0.000 2.418 284 L HA -0.016 4.523 4.340 0.332 0.000 0.218 284 L C 0.407 177.209 176.870 -0.113 0.000 1.125 284 L CA 0.049 54.787 54.840 -0.169 0.000 0.835 284 L CB -0.167 41.788 42.059 -0.173 0.000 0.953 284 L HN -0.096 nan 8.230 nan 0.000 0.454 285 D N 1.114 121.451 120.400 -0.104 0.000 2.697 285 D HA -0.172 4.667 4.640 0.332 0.000 0.238 285 D C 0.361 176.640 176.300 -0.035 0.000 1.152 285 D CA 0.629 54.583 54.000 -0.076 0.000 0.666 285 D CB -0.413 40.323 40.800 -0.107 0.000 1.037 285 D HN 0.345 nan 8.370 nan 0.000 0.423 286 A N 1.164 123.971 122.820 -0.022 0.000 2.483 286 A HA 0.478 4.998 4.320 0.332 0.000 0.238 286 A C -1.762 175.843 177.584 0.036 0.000 1.070 286 A CA -0.607 51.445 52.037 0.024 0.000 0.770 286 A CB 0.320 19.334 19.000 0.023 0.000 1.008 286 A HN 0.316 nan 8.150 nan 0.000 0.497 287 P HA 0.145 nan 4.420 nan 0.000 0.272 287 P C -0.735 176.601 177.300 0.059 0.000 1.223 287 P CA -0.344 62.788 63.100 0.053 0.000 0.784 287 P CB 0.507 32.239 31.700 0.053 0.000 0.923 288 K N 2.099 122.512 120.400 0.023 0.000 2.349 288 K HA 0.306 4.825 4.320 0.332 0.000 0.289 288 K C -1.082 175.540 176.600 0.036 0.000 1.064 288 K CA -0.131 56.165 56.287 0.015 0.000 0.947 288 K CB -0.427 32.062 32.500 -0.018 0.000 1.007 288 K HN 0.171 nan 8.250 nan 0.000 0.478 289 V N 4.454 124.415 119.914 0.079 0.000 2.525 289 V HA 0.152 4.471 4.120 0.332 0.000 0.299 289 V C -0.824 175.331 176.094 0.101 0.000 1.034 289 V CA -1.123 61.235 62.300 0.097 0.000 0.863 289 V CB 1.645 33.581 31.823 0.189 0.000 0.999 289 V HN 0.745 nan 8.190 nan 0.000 0.423 290 D N 3.997 124.434 120.400 0.062 0.000 2.344 290 D HA 0.300 5.139 4.640 0.332 0.000 0.253 290 D C 1.070 177.447 176.300 0.128 0.000 1.255 290 D CA 0.383 54.420 54.000 0.061 0.000 0.894 290 D CB 1.834 42.656 40.800 0.037 0.000 1.067 290 D HN 0.632 nan 8.370 nan 0.000 0.492 291 A N 4.030 126.959 122.820 0.181 0.000 2.019 291 A HA -0.054 4.465 4.320 0.332 0.000 0.219 291 A C 2.057 179.877 177.584 0.394 0.000 1.164 291 A CA 1.553 53.792 52.037 0.336 0.000 0.644 291 A CB -0.318 18.978 19.000 0.493 0.000 0.805 291 A HN 0.627 nan 8.150 nan 0.000 0.449 292 A N -1.382 121.632 122.820 0.323 0.000 2.121 292 A HA -0.069 4.450 4.320 0.332 0.000 0.218 292 A C 1.914 179.655 177.584 0.261 0.000 1.154 292 A CA 1.226 53.500 52.037 0.395 0.000 0.679 292 A CB -0.206 19.026 19.000 0.386 0.000 0.795 292 A HN 0.465 nan 8.150 nan 0.000 0.458 293 Q N -0.476 119.431 119.800 0.178 0.000 2.392 293 Q HA 0.237 4.776 4.340 0.332 0.000 0.203 293 Q C 0.166 176.223 176.000 0.094 0.000 0.917 293 Q CA 0.103 55.975 55.803 0.114 0.000 0.939 293 Q CB -0.065 28.715 28.738 0.070 0.000 1.063 293 Q HN 0.606 nan 8.270 nan 0.000 0.516 294 L N 2.137 123.433 121.223 0.121 0.000 2.453 294 L HA 0.090 4.629 4.340 0.332 0.000 0.272 294 L C 0.564 177.480 176.870 0.076 0.000 1.182 294 L CA -0.027 54.861 54.840 0.080 0.000 0.858 294 L CB 0.154 42.280 42.059 0.112 0.000 1.120 294 L HN -0.044 nan 8.230 nan 0.000 0.474 295 N N 0.862 119.587 118.700 0.042 0.000 2.746 295 N HA 0.090 5.029 4.740 0.332 0.000 0.250 295 N C 0.636 176.169 175.510 0.039 0.000 1.146 295 N CA -0.194 52.883 53.050 0.044 0.000 0.828 295 N CB 1.252 39.758 38.487 0.031 0.000 1.158 295 N HN 0.590 nan 8.380 nan 0.000 0.519 296 S N 2.505 118.237 115.700 0.053 0.000 2.399 296 S HA -0.101 4.568 4.470 0.332 0.000 0.231 296 S C 1.560 176.191 174.600 0.052 0.000 1.022 296 S CA 0.790 59.024 58.200 0.057 0.000 0.983 296 S CB 0.037 63.281 63.200 0.073 0.000 0.803 296 S HN 0.479 nan 8.310 nan 0.000 0.480 297 K N 1.208 121.636 120.400 0.046 0.000 2.026 297 K HA -0.065 4.454 4.320 0.332 0.000 0.208 297 K C 2.320 178.942 176.600 0.037 0.000 1.048 297 K CA 1.552 57.863 56.287 0.040 0.000 0.929 297 K CB -0.210 32.310 32.500 0.034 0.000 0.713 297 K HN 0.217 nan 8.250 nan 0.000 0.439 298 K N 1.245 121.664 120.400 0.032 0.000 2.097 298 K HA -0.095 4.424 4.320 0.332 0.000 0.206 298 K C 1.807 178.425 176.600 0.031 0.000 1.049 298 K CA 1.049 57.353 56.287 0.028 0.000 0.933 298 K CB -0.353 32.160 32.500 0.021 0.000 0.717 298 K HN -0.078 nan 8.250 nan 0.000 0.442 299 V N -0.072 119.860 119.914 0.031 0.000 2.287 299 V HA -0.246 4.073 4.120 0.332 0.000 0.248 299 V C 2.261 178.390 176.094 0.058 0.000 1.053 299 V CA 1.823 64.145 62.300 0.037 0.000 1.027 299 V CB -0.392 31.448 31.823 0.029 0.000 0.646 299 V HN 0.128 nan 8.190 nan 0.000 0.447 300 V N -0.201 119.749 119.914 0.059 0.000 2.295 300 V HA -0.314 4.005 4.120 0.332 0.000 0.246 300 V C 2.453 178.580 176.094 0.055 0.000 1.049 300 V CA 2.384 64.723 62.300 0.064 0.000 1.024 300 V CB -0.608 31.252 31.823 0.060 0.000 0.648 300 V HN 0.675 nan 8.190 nan 0.000 0.447 301 E N 0.058 120.285 120.200 0.045 0.000 2.049 301 E HA -0.251 4.299 4.350 0.332 0.000 0.198 301 E C 2.223 178.849 176.600 0.043 0.000 1.007 301 E CA 1.854 58.278 56.400 0.039 0.000 0.809 301 E CB -0.163 29.557 29.700 0.033 0.000 0.749 301 E HN 0.569 nan 8.360 nan 0.000 0.450 302 L N -0.063 121.189 121.223 0.047 0.000 2.056 302 L HA -0.181 4.358 4.340 0.332 0.000 0.207 302 L C 2.799 179.708 176.870 0.065 0.000 1.078 302 L CA 1.027 55.899 54.840 0.054 0.000 0.749 302 L CB -0.353 41.739 42.059 0.056 0.000 0.901 302 L HN 0.274 nan 8.230 nan 0.000 0.433 303 M N -0.880 118.766 119.600 0.076 0.000 2.213 303 M HA -0.169 4.510 4.480 0.332 0.000 0.263 303 M C 2.231 178.568 176.300 0.062 0.000 1.062 303 M CA 1.763 57.113 55.300 0.083 0.000 1.105 303 M CB -0.625 32.041 32.600 0.110 0.000 1.385 303 M HN 0.248 nan 8.290 nan 0.000 0.417 304 T N 0.044 114.631 114.554 0.055 0.000 2.737 304 T HA -0.118 4.431 4.350 0.332 0.000 0.265 304 T C 1.573 176.295 174.700 0.037 0.000 1.038 304 T CA 1.225 63.351 62.100 0.044 0.000 1.144 304 T CB -0.260 68.632 68.868 0.040 0.000 0.866 304 T HN 0.460 nan 8.240 nan 0.000 0.434 305 E N 1.205 121.428 120.200 0.037 0.000 2.130 305 E HA -0.116 4.433 4.350 0.332 0.000 0.196 305 E C 2.219 178.838 176.600 0.032 0.000 0.998 305 E CA 1.101 57.521 56.400 0.033 0.000 0.806 305 E CB -0.166 29.554 29.700 0.035 0.000 0.738 305 E HN 0.473 nan 8.360 nan 0.000 0.459 306 A N 0.045 122.887 122.820 0.037 0.000 2.238 306 A HA 0.231 4.750 4.320 0.332 0.000 0.208 306 A C 1.678 179.277 177.584 0.024 0.000 1.177 306 A CA 0.804 52.859 52.037 0.030 0.000 0.804 306 A CB -0.226 18.794 19.000 0.033 0.000 0.823 306 A HN 0.336 nan 8.150 nan 0.000 0.482 307 G N -1.148 107.669 108.800 0.028 0.000 2.143 307 G HA2 -0.257 3.902 3.960 0.332 0.000 0.248 307 G HA3 -0.257 3.902 3.960 0.332 0.000 0.248 307 G C 0.638 175.562 174.900 0.040 0.000 0.991 307 G CA 0.536 45.653 45.100 0.029 0.000 0.689 307 G HN 0.480 nan 8.290 nan 0.000 0.522 308 L N -1.214 120.034 121.223 0.042 0.000 2.446 308 L HA 0.441 4.980 4.340 0.332 0.000 0.219 308 L C 1.514 178.423 176.870 0.065 0.000 1.116 308 L CA 0.498 55.369 54.840 0.053 0.000 0.844 308 L CB -0.039 42.019 42.059 -0.001 0.000 0.970 308 L HN 0.276 nan 8.230 nan 0.000 0.457 309 L N 0.000 121.256 121.223 0.056 0.000 2.949 309 L HA 0.000 4.539 4.340 0.332 0.000 0.249 309 L CA 0.000 54.873 54.840 0.055 0.000 0.813 309 L CB 0.000 42.097 42.059 0.064 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502