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 3d7l_1_I DATA FIRST_RESID 0 DATA SEQUENCE AXKILLIGAS GTLGSAVKER LEKKAEVITA GRHSGDVTVD ITNIDSIKKX DATA SEQUENCE YEQVGKVDAI VSATGSATFS PLTELTPEKN AVTISSKLGG QINLVLLGID DATA SEQUENCE SLNDKGSFTL TTGIXXEDPI VQGASAAXAN GAVTAFAKSA AIEXPRGIRI DATA SEQUENCE NTVSPNVLEE SWDKLEPFFE GFLPVPAAKV ARAFEKSVFG AQTGESYQVY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.608 177.584 0.040 0.000 1.274 0 A CA 0.000 52.061 52.037 0.040 0.000 0.836 0 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 I N 4.435 124.999 120.570 -0.009 0.000 2.436 3 I HA 0.301 4.471 4.170 0.000 0.000 0.289 3 I C -0.718 175.401 176.117 0.003 0.000 1.010 3 I CA -1.233 60.057 61.300 -0.017 0.000 1.098 3 I CB 1.655 39.651 38.000 -0.007 0.000 1.266 3 I HN 0.404 nan 8.210 nan 0.000 0.434 4 L N 7.754 128.982 121.223 0.008 0.000 2.260 4 L HA 0.440 4.780 4.340 0.000 0.000 0.289 4 L C -0.964 175.923 176.870 0.027 0.000 1.057 4 L CA -0.281 54.574 54.840 0.024 0.000 0.811 4 L CB 1.066 43.159 42.059 0.057 0.000 1.184 4 L HN 0.498 nan 8.230 nan 0.000 0.429 5 L N 7.164 128.393 121.223 0.011 0.000 2.301 5 L HA 0.552 4.892 4.340 0.000 0.000 0.278 5 L C -0.744 176.118 176.870 -0.012 0.000 1.022 5 L CA -0.094 54.746 54.840 0.001 0.000 0.854 5 L CB 0.648 42.697 42.059 -0.016 0.000 1.226 5 L HN 0.527 nan 8.230 nan 0.000 0.429 6 I N 5.578 126.148 120.570 -0.001 0.000 2.371 6 I HA 0.481 4.651 4.170 0.000 0.000 0.290 6 I C 1.294 177.396 176.117 -0.024 0.000 1.028 6 I CA 0.320 61.610 61.300 -0.016 0.000 1.345 6 I CB 0.966 38.962 38.000 -0.007 0.000 1.407 6 I HN 0.850 nan 8.210 nan 0.000 0.501 7 G N 4.186 112.965 108.800 -0.035 0.000 2.131 7 G HA2 -0.247 3.713 3.960 0.000 0.000 0.223 7 G HA3 -0.247 3.713 3.960 0.000 0.000 0.223 7 G C 0.986 175.855 174.900 -0.052 0.000 0.990 7 G CA 0.194 45.270 45.100 -0.039 0.000 0.671 7 G HN 0.862 nan 8.290 nan 0.000 0.521 8 A N 0.578 123.369 122.820 -0.049 0.000 1.986 8 A HA 0.094 4.414 4.320 0.000 0.000 0.220 8 A C 2.639 180.199 177.584 -0.040 0.000 1.171 8 A CA 2.833 54.839 52.037 -0.051 0.000 0.640 8 A CB -0.609 18.369 19.000 -0.036 0.000 0.811 8 A HN 1.861 nan 8.150 nan 0.000 0.451 9 S N -0.618 115.065 115.700 -0.028 0.000 2.562 9 S HA 0.315 4.785 4.470 0.000 0.000 0.221 9 S C 1.165 175.754 174.600 -0.019 0.000 0.975 9 S CA 0.404 58.593 58.200 -0.018 0.000 0.918 9 S CB -0.748 62.449 63.200 -0.006 0.000 0.772 9 S HN 0.740 nan 8.310 nan 0.000 0.531 10 G N 0.869 109.653 108.800 -0.027 0.000 2.684 10 G HA2 0.345 4.305 3.960 0.000 0.000 0.255 10 G HA3 0.345 4.305 3.960 0.000 0.000 0.255 10 G C 0.746 175.628 174.900 -0.031 0.000 1.219 10 G CA 0.156 45.240 45.100 -0.026 0.000 0.901 10 G HN 0.262 nan 8.290 nan 0.000 0.548 11 T N 0.482 115.022 114.554 -0.024 0.000 2.622 11 T HA -0.194 4.156 4.350 0.000 0.000 0.266 11 T C 2.406 177.087 174.700 -0.031 0.000 1.047 11 T CA 1.418 63.506 62.100 -0.020 0.000 1.159 11 T CB -0.374 68.488 68.868 -0.010 0.000 0.863 11 T HN 0.225 nan 8.240 nan 0.000 0.422 12 L N 1.592 122.793 121.223 -0.037 0.000 1.989 12 L HA 0.020 4.360 4.340 0.000 0.000 0.211 12 L C 2.663 179.452 176.870 -0.136 0.000 1.071 12 L CA 2.309 57.111 54.840 -0.063 0.000 0.749 12 L CB -1.372 40.662 42.059 -0.042 0.000 0.890 12 L HN 0.343 nan 8.230 nan 0.000 0.431 13 G N -1.975 106.744 108.800 -0.134 0.000 2.450 13 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 13 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 13 G C 1.620 176.450 174.900 -0.117 0.000 1.130 13 G CA 0.954 45.958 45.100 -0.161 0.000 0.760 13 G HN 0.488 nan 8.290 nan 0.000 0.557 14 S N 0.812 116.466 115.700 -0.075 0.000 2.356 14 S HA -0.005 4.465 4.470 0.000 0.000 0.223 14 S C 2.826 177.398 174.600 -0.047 0.000 1.032 14 S CA 1.215 59.385 58.200 -0.049 0.000 1.005 14 S CB -0.387 62.794 63.200 -0.031 0.000 0.867 14 S HN 0.583 nan 8.310 nan 0.000 0.449 15 A N 1.031 123.821 122.820 -0.050 0.000 1.902 15 A HA -0.058 4.262 4.320 0.000 0.000 0.217 15 A C 2.317 179.873 177.584 -0.046 0.000 1.181 15 A CA 1.570 53.585 52.037 -0.036 0.000 0.623 15 A CB -0.889 18.097 19.000 -0.024 0.000 0.818 15 A HN 0.349 nan 8.150 nan 0.000 0.443 16 V N 0.191 120.039 119.914 -0.110 0.000 2.261 16 V HA -0.292 3.828 4.120 0.000 0.000 0.246 16 V C 2.499 178.562 176.094 -0.051 0.000 1.047 16 V CA 2.423 64.645 62.300 -0.130 0.000 1.015 16 V CB -0.770 30.826 31.823 -0.378 0.000 0.642 16 V HN 0.694 nan 8.190 nan 0.000 0.446 17 K N 0.174 120.537 120.400 -0.061 0.000 2.034 17 K HA -0.282 4.038 4.320 0.000 0.000 0.214 17 K C 2.159 178.757 176.600 -0.003 0.000 1.051 17 K CA 2.278 58.551 56.287 -0.023 0.000 0.931 17 K CB -0.275 32.207 32.500 -0.030 0.000 0.715 17 K HN 0.559 nan 8.250 nan 0.000 0.446 18 E N -0.206 119.988 120.200 -0.010 0.000 2.130 18 E HA -0.241 4.109 4.350 0.000 0.000 0.196 18 E C 2.261 178.864 176.600 0.005 0.000 0.998 18 E CA 1.320 57.718 56.400 -0.003 0.000 0.806 18 E CB -0.027 29.669 29.700 -0.007 0.000 0.738 18 E HN 0.326 nan 8.360 nan 0.000 0.459 19 R N 0.138 120.646 120.500 0.014 0.000 2.062 19 R HA 0.003 4.343 4.340 0.000 0.000 0.226 19 R C 2.555 178.881 176.300 0.043 0.000 1.125 19 R CA 0.712 56.826 56.100 0.023 0.000 0.966 19 R CB -0.191 30.136 30.300 0.044 0.000 0.861 19 R HN 0.176 nan 8.270 nan 0.000 0.433 20 L N 0.537 121.811 121.223 0.086 0.000 2.156 20 L HA -0.096 4.244 4.340 0.000 0.000 0.208 20 L C 2.121 179.063 176.870 0.121 0.000 1.095 20 L CA 1.118 56.057 54.840 0.165 0.000 0.770 20 L CB -0.389 41.774 42.059 0.174 0.000 0.914 20 L HN 0.231 nan 8.230 nan 0.000 0.439 21 E N 0.528 120.766 120.200 0.063 0.000 2.209 21 E HA -0.226 4.124 4.350 0.000 0.000 0.196 21 E C 1.908 178.525 176.600 0.029 0.000 0.993 21 E CA 1.011 57.436 56.400 0.043 0.000 0.819 21 E CB 0.108 29.821 29.700 0.021 0.000 0.745 21 E HN 0.428 nan 8.360 nan 0.000 0.477 22 K N 0.023 120.429 120.400 0.010 0.000 2.366 22 K HA -0.054 4.266 4.320 0.000 0.000 0.198 22 K C 1.087 177.665 176.600 -0.036 0.000 1.044 22 K CA 0.775 57.051 56.287 -0.019 0.000 0.973 22 K CB 0.254 32.731 32.500 -0.038 0.000 0.767 22 K HN -0.051 nan 8.250 nan 0.000 0.475 23 K N -0.885 119.501 120.400 -0.024 0.000 2.520 23 K HA 0.292 4.612 4.320 0.000 0.000 0.206 23 K C -0.571 176.107 176.600 0.129 0.000 1.122 23 K CA -0.270 55.989 56.287 -0.048 0.000 1.045 23 K CB 1.968 34.250 32.500 -0.363 0.000 0.932 23 K HN -0.010 nan 8.250 nan 0.000 0.571 24 A N 1.219 124.125 122.820 0.144 0.000 2.612 24 A HA 0.340 4.660 4.320 0.000 0.000 0.293 24 A C -1.700 175.937 177.584 0.088 0.000 1.075 24 A CA -0.707 51.428 52.037 0.163 0.000 0.680 24 A CB 1.217 20.368 19.000 0.251 0.000 1.279 24 A HN 0.143 nan 8.150 nan 0.000 0.411 25 E N 1.115 121.353 120.200 0.064 0.000 2.129 25 E HA 0.445 4.795 4.350 0.000 0.000 0.283 25 E C -1.128 175.493 176.600 0.036 0.000 1.080 25 E CA -0.222 56.203 56.400 0.040 0.000 0.867 25 E CB 0.585 30.302 29.700 0.028 0.000 1.056 25 E HN 0.381 nan 8.360 nan 0.000 0.404 26 V N 6.780 126.713 119.914 0.032 0.000 2.383 26 V HA 0.199 4.319 4.120 0.000 0.000 0.275 26 V C 0.157 176.260 176.094 0.014 0.000 1.036 26 V CA -0.738 61.577 62.300 0.025 0.000 0.889 26 V CB 1.066 32.904 31.823 0.026 0.000 0.985 26 V HN 0.649 nan 8.190 nan 0.000 0.459 27 I N 5.014 125.590 120.570 0.010 0.000 2.315 27 I HA 0.294 4.464 4.170 0.000 0.000 0.291 27 I C 0.810 176.926 176.117 -0.002 0.000 1.006 27 I CA 0.063 61.366 61.300 0.005 0.000 1.265 27 I CB 1.388 39.392 38.000 0.007 0.000 1.387 27 I HN 0.713 nan 8.210 nan 0.000 0.475 28 T N 3.178 117.729 114.554 -0.006 0.000 2.922 28 T HA 0.855 5.205 4.350 0.000 0.000 0.285 28 T C -0.181 174.506 174.700 -0.022 0.000 1.005 28 T CA -0.648 61.444 62.100 -0.014 0.000 1.061 28 T CB 2.205 71.065 68.868 -0.013 0.000 1.007 28 T HN 0.770 nan 8.240 nan 0.000 0.502 29 A N 0.699 123.501 122.820 -0.030 0.000 2.572 29 A HA 1.009 5.329 4.320 0.000 0.000 0.295 29 A C -0.087 177.470 177.584 -0.045 0.000 1.072 29 A CA -0.421 51.589 52.037 -0.044 0.000 0.691 29 A CB 1.629 20.592 19.000 -0.061 0.000 1.291 29 A HN 1.736 nan 8.150 nan 0.000 0.404 30 G N -0.432 108.334 108.800 -0.056 0.000 2.466 30 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 30 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 30 G C 0.001 174.844 174.900 -0.094 0.000 1.460 30 G CA -0.038 45.026 45.100 -0.059 0.000 0.791 30 G HN 0.887 nan 8.290 nan 0.000 0.505 31 R N -0.666 119.752 120.500 -0.137 0.000 2.073 31 R HA 0.050 4.391 4.340 0.000 0.000 0.234 31 R C 1.552 177.637 176.300 -0.360 0.000 1.134 31 R CA 2.398 58.323 56.100 -0.291 0.000 0.952 31 R CB -0.515 29.553 30.300 -0.388 0.000 0.850 31 R HN 0.721 nan 8.270 nan 0.000 0.433 32 H N -1.893 117.166 119.070 -0.019 0.000 3.233 32 H HA 0.360 4.916 4.556 0.000 0.000 0.263 32 H C -0.538 174.780 175.328 -0.016 0.000 1.168 32 H CA 0.123 56.162 56.048 -0.016 0.000 1.159 32 H CB 0.750 30.504 29.762 -0.014 0.000 1.593 32 H HN 0.216 nan 8.280 nan 0.000 0.580 33 S N -0.560 115.180 115.700 0.065 0.000 2.651 33 S HA 0.836 5.306 4.470 0.000 0.000 0.279 33 S C 0.037 174.640 174.600 0.004 0.000 1.148 33 S CA -0.380 57.840 58.200 0.033 0.000 0.837 33 S CB 2.936 66.154 63.200 0.030 0.000 1.138 33 S HN 0.456 nan 8.310 nan 0.000 0.478 34 G N 0.373 109.173 108.800 0.000 0.000 2.392 34 G HA2 0.112 4.072 3.960 0.000 0.000 0.677 34 G HA3 0.112 4.072 3.960 0.000 0.000 0.677 34 G C -0.471 174.424 174.900 -0.008 0.000 1.334 34 G CA -0.164 44.931 45.100 -0.009 0.000 0.961 34 G HN 0.591 nan 8.290 nan 0.000 0.616 35 D N -1.258 119.136 120.400 -0.009 0.000 2.178 35 D HA 0.025 4.665 4.640 0.000 0.000 0.201 35 D C 1.279 177.573 176.300 -0.011 0.000 0.980 35 D CA 1.980 55.976 54.000 -0.007 0.000 0.842 35 D CB 0.248 41.045 40.800 -0.005 0.000 0.948 35 D HN 0.385 nan 8.370 nan 0.000 0.472 36 V N -0.127 119.775 119.914 -0.020 0.000 2.925 36 V HA 0.339 4.459 4.120 0.000 0.000 0.311 36 V C 0.088 176.158 176.094 -0.041 0.000 1.104 36 V CA -0.824 61.459 62.300 -0.029 0.000 0.954 36 V CB 2.331 34.132 31.823 -0.037 0.000 1.022 36 V HN 0.066 nan 8.190 nan 0.000 0.427 37 T N 0.313 114.840 114.554 -0.046 0.000 2.942 37 T HA 0.876 5.226 4.350 0.000 0.000 0.289 37 T C -0.932 173.718 174.700 -0.084 0.000 1.044 37 T CA -0.912 61.152 62.100 -0.061 0.000 1.023 37 T CB 2.005 70.844 68.868 -0.048 0.000 1.123 37 T HN 0.935 nan 8.240 nan 0.000 0.512 38 V N 0.660 120.512 119.914 -0.103 0.000 3.000 38 V HA 0.510 4.630 4.120 0.000 0.000 0.300 38 V C -2.002 174.021 176.094 -0.118 0.000 1.251 38 V CA -0.791 61.442 62.300 -0.112 0.000 0.972 38 V CB 2.257 33.999 31.823 -0.136 0.000 1.065 38 V HN 1.144 nan 8.190 nan 0.000 0.431 39 D N 5.234 125.572 120.400 -0.103 0.000 2.467 39 D HA 0.282 4.922 4.640 0.000 0.000 0.220 39 D C 1.361 177.617 176.300 -0.073 0.000 1.103 39 D CA -0.229 53.713 54.000 -0.097 0.000 0.886 39 D CB 1.042 41.792 40.800 -0.084 0.000 1.025 39 D HN 0.672 nan 8.370 nan 0.000 0.514 40 I N 1.316 121.844 120.570 -0.070 0.000 2.800 40 I HA -0.138 4.032 4.170 0.000 0.000 0.266 40 I C 1.345 177.437 176.117 -0.041 0.000 1.249 40 I CA 1.281 62.549 61.300 -0.053 0.000 1.458 40 I CB -0.513 37.461 38.000 -0.043 0.000 1.093 40 I HN 0.273 nan 8.210 nan 0.000 0.466 41 T N -2.029 112.501 114.554 -0.041 0.000 3.129 41 T HA 0.065 4.416 4.350 0.000 0.000 0.251 41 T C 0.742 175.426 174.700 -0.027 0.000 1.117 41 T CA -0.202 61.880 62.100 -0.032 0.000 1.034 41 T CB -0.448 68.403 68.868 -0.028 0.000 0.968 41 T HN 0.466 nan 8.240 nan 0.000 0.526 42 N N 1.038 119.721 118.700 -0.030 0.000 2.442 42 N HA 0.214 4.954 4.740 0.000 0.000 0.274 42 N C 0.746 176.245 175.510 -0.018 0.000 1.002 42 N CA -0.522 52.514 53.050 -0.023 0.000 0.910 42 N CB 1.249 39.721 38.487 -0.026 0.000 1.244 42 N HN -0.084 nan 8.380 nan 0.000 0.492 43 I N 2.322 122.887 120.570 -0.009 0.000 2.208 43 I HA -0.235 3.935 4.170 0.000 0.000 0.245 43 I C 1.431 177.555 176.117 0.011 0.000 1.097 43 I CA 1.261 62.564 61.300 0.004 0.000 1.363 43 I CB -0.681 37.323 38.000 0.007 0.000 1.051 43 I HN 0.537 nan 8.210 nan 0.000 0.413 44 D N -0.002 120.401 120.400 0.005 0.000 2.178 44 D HA -0.130 4.510 4.640 0.000 0.000 0.202 44 D C 2.375 178.675 176.300 -0.001 0.000 0.974 44 D CA 1.311 55.316 54.000 0.007 0.000 0.841 44 D CB -0.044 40.759 40.800 0.004 0.000 0.953 44 D HN 0.236 nan 8.370 nan 0.000 0.478 45 S N -0.111 115.579 115.700 -0.017 0.000 2.368 45 S HA -0.071 4.399 4.470 0.000 0.000 0.224 45 S C 2.103 176.668 174.600 -0.058 0.000 1.029 45 S CA 0.458 58.636 58.200 -0.036 0.000 0.988 45 S CB -0.160 63.012 63.200 -0.047 0.000 0.838 45 S HN 0.163 nan 8.310 nan 0.000 0.462 46 I N 1.152 121.691 120.570 -0.051 0.000 2.179 46 I HA -0.187 3.983 4.170 0.000 0.000 0.242 46 I C 2.597 178.696 176.117 -0.030 0.000 1.088 46 I CA 1.339 62.587 61.300 -0.086 0.000 1.357 46 I CB -0.294 37.701 38.000 -0.009 0.000 1.051 46 I HN 0.280 nan 8.210 nan 0.000 0.409 47 K N 0.797 121.237 120.400 0.067 0.000 2.057 47 K HA -0.171 4.149 4.320 0.000 0.000 0.207 47 K C 1.351 178.005 176.600 0.091 0.000 1.049 47 K CA 0.851 57.218 56.287 0.133 0.000 0.931 47 K CB -0.185 32.369 32.500 0.090 0.000 0.714 47 K HN 0.253 nan 8.250 nan 0.000 0.440 51 E N 1.163 121.459 120.200 0.161 0.000 2.058 51 E HA -0.231 4.119 4.350 0.000 0.000 0.194 51 E C 1.800 178.438 176.600 0.064 0.000 0.997 51 E CA 2.399 58.853 56.400 0.091 0.000 0.801 51 E CB 0.017 29.753 29.700 0.061 0.000 0.746 51 E HN 0.535 nan 8.360 nan 0.000 0.450 52 Q N -0.782 119.046 119.800 0.046 0.000 2.119 52 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 52 Q C 2.209 178.229 176.000 0.034 0.000 0.972 52 Q CA 1.444 57.263 55.803 0.027 0.000 0.847 52 Q CB 0.158 28.900 28.738 0.007 0.000 0.903 52 Q HN 0.211 nan 8.270 nan 0.000 0.433 53 V N -0.391 119.555 119.914 0.053 0.000 2.488 53 V HA -0.025 4.096 4.120 0.000 0.000 0.246 53 V C 1.233 177.361 176.094 0.057 0.000 1.046 53 V CA 1.228 63.562 62.300 0.056 0.000 1.053 53 V CB -0.834 31.036 31.823 0.079 0.000 0.679 53 V HN 0.660 nan 8.190 nan 0.000 0.458 54 G N 0.339 109.181 108.800 0.070 0.000 2.593 54 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 54 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 54 G C -0.248 174.676 174.900 0.039 0.000 1.312 54 G CA -0.163 44.964 45.100 0.046 0.000 0.896 54 G HN 0.385 nan 8.290 nan 0.000 0.574 55 K N 0.318 120.726 120.400 0.012 0.000 2.249 55 K HA 0.541 4.861 4.320 0.000 0.000 0.280 55 K C 0.545 177.137 176.600 -0.013 0.000 1.033 55 K CA 0.042 56.323 56.287 -0.010 0.000 0.946 55 K CB 1.719 34.206 32.500 -0.022 0.000 1.005 55 K HN 1.095 nan 8.250 nan 0.000 0.469 56 V N -1.365 118.530 119.914 -0.032 0.000 3.126 56 V HA 0.321 4.441 4.120 0.000 0.000 0.314 56 V C 0.206 176.252 176.094 -0.080 0.000 1.138 56 V CA -0.761 61.514 62.300 -0.040 0.000 1.034 56 V CB 1.930 33.741 31.823 -0.021 0.000 1.075 56 V HN 0.673 nan 8.190 nan 0.000 0.442 57 D N 0.878 121.227 120.400 -0.085 0.000 2.301 57 D HA 0.385 5.025 4.640 0.000 0.000 0.206 57 D C 0.632 176.833 176.300 -0.165 0.000 0.979 57 D CA 1.606 55.536 54.000 -0.117 0.000 0.874 57 D CB 1.162 41.900 40.800 -0.104 0.000 0.968 57 D HN 0.923 nan 8.370 nan 0.000 0.510 58 A N 0.530 123.257 122.820 -0.155 0.000 2.520 58 A HA 0.638 4.958 4.320 0.000 0.000 0.298 58 A C -1.274 176.239 177.584 -0.118 0.000 1.051 58 A CA -0.553 51.382 52.037 -0.170 0.000 0.690 58 A CB 1.564 20.468 19.000 -0.160 0.000 1.281 58 A HN 0.011 nan 8.150 nan 0.000 0.402 59 I N 2.043 122.532 120.570 -0.136 0.000 2.418 59 I HA 0.463 4.633 4.170 0.000 0.000 0.287 59 I C -0.941 175.244 176.117 0.115 0.000 1.008 59 I CA -0.821 60.480 61.300 0.001 0.000 1.104 59 I CB 1.993 40.003 38.000 0.017 0.000 1.264 59 I HN 0.340 nan 8.210 nan 0.000 0.438 60 V N 4.717 124.710 119.914 0.131 0.000 2.448 60 V HA 0.371 4.491 4.120 0.000 0.000 0.295 60 V C -0.056 176.136 176.094 0.164 0.000 1.025 60 V CA -0.558 61.853 62.300 0.185 0.000 0.859 60 V CB 1.846 33.767 31.823 0.163 0.000 0.988 60 V HN 0.740 nan 8.190 nan 0.000 0.431 61 S N 3.872 119.704 115.700 0.220 0.000 2.498 61 S HA 0.672 5.142 4.470 0.000 0.000 0.324 61 S C 0.272 174.973 174.600 0.168 0.000 1.071 61 S CA 0.045 58.340 58.200 0.159 0.000 1.113 61 S CB 1.002 64.299 63.200 0.161 0.000 0.976 61 S HN 1.058 nan 8.310 nan 0.000 0.462 62 A N 4.370 127.216 122.820 0.045 0.000 3.041 62 A HA 0.579 4.899 4.320 0.000 0.000 0.307 62 A C 0.377 177.964 177.584 0.005 0.000 1.116 62 A CA -0.432 51.597 52.037 -0.013 0.000 1.001 62 A CB -0.041 18.822 19.000 -0.228 0.000 1.112 62 A HN 0.678 nan 8.150 nan 0.000 0.556 63 T N -1.036 113.542 114.554 0.040 0.000 2.841 63 T HA 0.729 5.079 4.350 0.000 0.000 0.296 63 T C -0.352 174.365 174.700 0.027 0.000 1.166 63 T CA 0.489 62.600 62.100 0.019 0.000 1.007 63 T CB 1.711 70.580 68.868 0.001 0.000 1.253 63 T HN 1.981 nan 8.240 nan 0.000 0.511 64 G N 1.387 110.193 108.800 0.010 0.000 2.742 64 G HA2 0.224 4.184 3.960 0.000 0.000 0.686 64 G HA3 0.224 4.184 3.960 0.000 0.000 0.686 64 G C -0.847 174.059 174.900 0.009 0.000 1.220 64 G CA -0.323 44.782 45.100 0.008 0.000 0.783 64 G HN 0.812 nan 8.290 nan 0.000 0.646 65 S N -0.330 115.373 115.700 0.004 0.000 2.578 65 S HA 0.973 5.443 4.470 0.000 0.000 0.301 65 S C 0.338 174.947 174.600 0.016 0.000 1.091 65 S CA 0.061 58.264 58.200 0.006 0.000 1.032 65 S CB 1.891 65.091 63.200 0.000 0.000 1.064 65 S HN 2.069 nan 8.310 nan 0.000 0.508 66 A N 1.442 124.278 122.820 0.027 0.000 2.422 66 A HA 0.704 5.024 4.320 0.000 0.000 0.302 66 A C -0.175 177.447 177.584 0.063 0.000 1.041 66 A CA -0.765 51.299 52.037 0.045 0.000 0.708 66 A CB 0.730 19.768 19.000 0.064 0.000 1.257 66 A HN 0.615 nan 8.150 nan 0.000 0.414 67 T N 1.789 116.375 114.554 0.054 0.000 2.908 67 T HA 0.162 4.512 4.350 0.000 0.000 0.301 67 T C -0.412 174.357 174.700 0.116 0.000 1.019 67 T CA 1.168 63.305 62.100 0.061 0.000 1.152 67 T CB -0.390 68.492 68.868 0.024 0.000 0.966 67 T HN 0.451 nan 8.240 nan 0.000 0.540 68 F N 4.066 123.969 119.950 -0.079 0.000 2.366 68 F HA 0.460 4.987 4.527 0.000 0.000 0.328 68 F C 0.359 176.090 175.800 -0.115 0.000 1.180 68 F CA -0.711 57.218 58.000 -0.118 0.000 1.232 68 F CB 0.186 39.076 39.000 -0.184 0.000 1.513 68 F HN 0.470 nan 8.300 nan 0.000 0.540 69 S N 4.556 120.122 115.700 -0.224 0.000 2.503 69 S HA 0.675 5.145 4.470 0.000 0.000 0.301 69 S C -2.799 171.656 174.600 -0.243 0.000 1.087 69 S CA -1.860 56.222 58.200 -0.197 0.000 1.042 69 S CB 1.289 64.434 63.200 -0.091 0.000 1.043 69 S HN 0.175 nan 8.310 nan 0.000 0.489 70 P HA 0.031 nan 4.420 nan 0.000 0.265 70 P C 0.968 178.200 177.300 -0.113 0.000 1.187 70 P CA -0.248 62.757 63.100 -0.158 0.000 0.766 70 P CB 0.356 31.994 31.700 -0.103 0.000 0.820 71 L N 4.089 125.252 121.223 -0.100 0.000 2.013 71 L HA -0.215 4.125 4.340 0.000 0.000 0.212 71 L C 1.953 178.793 176.870 -0.051 0.000 1.073 71 L CA 2.778 57.576 54.840 -0.070 0.000 0.753 71 L CB -1.625 40.400 42.059 -0.057 0.000 0.890 71 L HN 0.478 nan 8.230 nan 0.000 0.432 72 T N -2.891 111.635 114.554 -0.046 0.000 3.113 72 T HA -0.041 4.309 4.350 0.000 0.000 0.263 72 T C 1.129 175.810 174.700 -0.032 0.000 1.143 72 T CA 0.940 63.020 62.100 -0.034 0.000 1.090 72 T CB -0.442 68.408 68.868 -0.029 0.000 0.922 72 T HN 0.611 nan 8.240 nan 0.000 0.521 73 E N 0.473 120.649 120.200 -0.040 0.000 2.501 73 E HA 0.229 4.579 4.350 0.000 0.000 0.201 73 E C 0.135 176.715 176.600 -0.035 0.000 1.016 73 E CA -0.471 55.909 56.400 -0.034 0.000 0.920 73 E CB -0.026 29.654 29.700 -0.033 0.000 1.023 73 E HN 0.371 nan 8.360 nan 0.000 0.474 74 L N 3.494 124.693 121.223 -0.040 0.000 2.407 74 L HA 0.142 4.482 4.340 0.000 0.000 0.282 74 L C -0.011 176.844 176.870 -0.024 0.000 1.110 74 L CA 0.198 55.016 54.840 -0.035 0.000 0.863 74 L CB 0.378 42.412 42.059 -0.042 0.000 1.207 74 L HN 0.026 nan 8.230 nan 0.000 0.454 75 T N 2.385 116.928 114.554 -0.019 0.000 2.927 75 T HA 0.517 4.867 4.350 0.000 0.000 0.281 75 T C -1.800 172.893 174.700 -0.011 0.000 0.998 75 T CA -1.797 60.294 62.100 -0.014 0.000 1.019 75 T CB 1.178 70.040 68.868 -0.012 0.000 1.061 75 T HN 0.357 nan 8.240 nan 0.000 0.518 76 P HA -0.119 nan 4.420 nan 0.000 0.216 76 P C 1.202 178.498 177.300 -0.007 0.000 1.153 76 P CA 1.157 64.252 63.100 -0.008 0.000 0.858 76 P CB 0.031 31.727 31.700 -0.007 0.000 0.789 77 E N -0.307 119.888 120.200 -0.007 0.000 2.085 77 E HA -0.174 4.176 4.350 0.000 0.000 0.194 77 E C 1.849 178.445 176.600 -0.005 0.000 0.994 77 E CA 1.351 57.748 56.400 -0.006 0.000 0.801 77 E CB -0.595 29.102 29.700 -0.005 0.000 0.743 77 E HN 0.308 nan 8.360 nan 0.000 0.453 78 K N 0.116 120.512 120.400 -0.006 0.000 2.076 78 K HA -0.002 4.318 4.320 0.000 0.000 0.204 78 K C 2.044 178.642 176.600 -0.004 0.000 1.051 78 K CA 0.853 57.137 56.287 -0.005 0.000 0.949 78 K CB -0.146 32.349 32.500 -0.009 0.000 0.726 78 K HN 0.106 nan 8.250 nan 0.000 0.443 79 N N 0.722 119.418 118.700 -0.006 0.000 2.205 79 N HA -0.167 4.573 4.740 0.000 0.000 0.186 79 N C 1.688 177.196 175.510 -0.003 0.000 1.015 79 N CA 0.845 53.892 53.050 -0.004 0.000 0.862 79 N CB 0.045 38.528 38.487 -0.006 0.000 0.986 79 N HN 0.163 nan 8.380 nan 0.000 0.429 80 A N 0.496 123.313 122.820 -0.005 0.000 2.019 80 A HA -0.059 4.261 4.320 0.000 0.000 0.219 80 A C 2.318 179.899 177.584 -0.006 0.000 1.164 80 A CA 0.900 52.934 52.037 -0.007 0.000 0.644 80 A CB -0.479 18.517 19.000 -0.007 0.000 0.805 80 A HN 0.179 nan 8.150 nan 0.000 0.449 81 V N -0.332 119.580 119.914 -0.003 0.000 2.295 81 V HA -0.244 3.876 4.120 0.000 0.000 0.246 81 V C 2.717 178.810 176.094 -0.001 0.000 1.049 81 V CA 2.526 64.825 62.300 -0.002 0.000 1.024 81 V CB -1.430 30.394 31.823 0.002 0.000 0.648 81 V HN 0.584 nan 8.190 nan 0.000 0.447 82 T N 0.280 114.836 114.554 0.003 0.000 2.708 82 T HA -0.117 4.233 4.350 0.000 0.000 0.266 82 T C 1.853 176.551 174.700 -0.003 0.000 1.037 82 T CA 1.754 63.858 62.100 0.007 0.000 1.146 82 T CB -0.327 68.549 68.868 0.014 0.000 0.865 82 T HN 0.338 nan 8.240 nan 0.000 0.435 83 I N 1.880 122.446 120.570 -0.007 0.000 2.264 83 I HA -0.195 3.975 4.170 0.000 0.000 0.248 83 I C 2.666 178.768 176.117 -0.025 0.000 1.111 83 I CA 1.457 62.747 61.300 -0.017 0.000 1.382 83 I CB -0.356 37.635 38.000 -0.016 0.000 1.060 83 I HN 0.333 nan 8.210 nan 0.000 0.418 84 S N -1.804 113.884 115.700 -0.020 0.000 2.496 84 S HA -0.019 4.451 4.470 0.000 0.000 0.224 84 S C 1.709 176.294 174.600 -0.026 0.000 0.996 84 S CA 0.857 59.043 58.200 -0.025 0.000 0.927 84 S CB 0.251 63.439 63.200 -0.019 0.000 0.774 84 S HN 0.377 nan 8.310 nan 0.000 0.524 85 S N 1.171 116.859 115.700 -0.020 0.000 3.037 85 S HA 0.308 4.778 4.470 0.000 0.000 0.173 85 S C 1.591 176.183 174.600 -0.014 0.000 0.681 85 S CA 0.233 58.422 58.200 -0.018 0.000 0.807 85 S CB -0.246 62.947 63.200 -0.011 0.000 0.789 85 S HN 0.315 nan 8.310 nan 0.000 0.637 86 K N 1.351 121.750 120.400 -0.002 0.000 2.063 86 K HA 0.024 4.344 4.320 0.000 0.000 0.208 86 K C 2.001 178.599 176.600 -0.004 0.000 1.048 86 K CA 1.578 57.871 56.287 0.009 0.000 0.928 86 K CB -0.638 31.877 32.500 0.025 0.000 0.713 86 K HN 0.416 nan 8.250 nan 0.000 0.442 87 L N -1.432 119.781 121.223 -0.017 0.000 2.051 87 L HA 0.110 4.450 4.340 0.000 0.000 0.202 87 L C 2.173 178.992 176.870 -0.084 0.000 1.097 87 L CA 1.507 56.322 54.840 -0.041 0.000 0.762 87 L CB -0.831 41.210 42.059 -0.031 0.000 0.913 87 L HN 0.337 nan 8.230 nan 0.000 0.447 88 G N -1.143 107.611 108.800 -0.076 0.000 2.403 88 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 88 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 88 G C 1.399 176.243 174.900 -0.093 0.000 1.154 88 G CA 0.571 45.612 45.100 -0.099 0.000 0.784 88 G HN 0.584 nan 8.290 nan 0.000 0.538 89 G N 0.361 109.124 108.800 -0.061 0.000 2.453 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 89 G C 1.757 176.630 174.900 -0.044 0.000 1.201 89 G CA 1.044 46.116 45.100 -0.045 0.000 0.784 89 G HN 0.462 nan 8.290 nan 0.000 0.545 90 Q N -0.227 119.548 119.800 -0.041 0.000 2.096 90 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 90 Q C 2.687 178.628 176.000 -0.098 0.000 0.982 90 Q CA 1.165 56.950 55.803 -0.029 0.000 0.850 90 Q CB -0.215 28.521 28.738 -0.004 0.000 0.901 90 Q HN 0.546 nan 8.270 nan 0.000 0.422 91 I N 1.014 121.456 120.570 -0.213 0.000 2.315 91 I HA -0.243 3.927 4.170 0.000 0.000 0.248 91 I C 1.694 177.626 176.117 -0.307 0.000 1.117 91 I CA 0.625 61.656 61.300 -0.449 0.000 1.404 91 I CB -0.259 37.310 38.000 -0.717 0.000 1.071 91 I HN 0.181 nan 8.210 nan 0.000 0.419 92 N N 0.954 119.553 118.700 -0.167 0.000 2.244 92 N HA -0.093 4.647 4.740 0.000 0.000 0.183 92 N C 1.932 177.455 175.510 0.023 0.000 1.016 92 N CA 1.065 54.072 53.050 -0.073 0.000 0.866 92 N CB -0.363 38.100 38.487 -0.041 0.000 0.980 92 N HN 0.310 nan 8.380 nan 0.000 0.430 93 L N 0.115 121.370 121.223 0.052 0.000 2.129 93 L HA -0.175 4.165 4.340 0.000 0.000 0.212 93 L C 2.034 179.038 176.870 0.223 0.000 1.087 93 L CA 0.838 55.806 54.840 0.213 0.000 0.757 93 L CB -0.390 41.782 42.059 0.189 0.000 0.896 93 L HN 0.014 nan 8.230 nan 0.000 0.434 94 V N -0.324 119.550 119.914 -0.066 0.000 2.273 94 V HA -0.220 3.900 4.120 0.000 0.000 0.242 94 V C 2.337 178.340 176.094 -0.152 0.000 1.035 94 V CA 1.311 63.359 62.300 -0.420 0.000 1.013 94 V CB -0.351 31.191 31.823 -0.469 0.000 0.652 94 V HN 0.298 nan 8.190 nan 0.000 0.452 95 L N -0.256 120.930 121.223 -0.063 0.000 2.043 95 L HA -0.218 4.122 4.340 0.000 0.000 0.212 95 L C 2.191 179.072 176.870 0.020 0.000 1.075 95 L CA 1.677 56.516 54.840 -0.002 0.000 0.752 95 L CB -0.576 41.472 42.059 -0.018 0.000 0.891 95 L HN 0.330 nan 8.230 nan 0.000 0.432 96 L N -1.096 120.159 121.223 0.053 0.000 2.592 96 L HA 0.117 4.457 4.340 0.000 0.000 0.227 96 L C 2.060 178.861 176.870 -0.115 0.000 1.127 96 L CA 0.348 55.229 54.840 0.067 0.000 0.884 96 L CB -0.296 41.879 42.059 0.192 0.000 1.065 96 L HN 0.205 nan 8.230 nan 0.000 0.457 97 G N -0.556 108.171 108.800 -0.122 0.000 2.939 97 G HA2 0.098 4.058 3.960 0.000 0.000 0.216 97 G HA3 0.098 4.058 3.960 0.000 0.000 0.216 97 G C 1.429 176.291 174.900 -0.063 0.000 1.125 97 G CA -0.158 44.679 45.100 -0.438 0.000 0.766 97 G HN 0.166 nan 8.290 nan 0.000 0.541 98 I N 1.215 121.874 120.570 0.149 0.000 2.264 98 I HA -0.141 4.029 4.170 0.000 0.000 0.248 98 I C 1.749 177.861 176.117 -0.009 0.000 1.111 98 I CA 1.053 62.458 61.300 0.175 0.000 1.382 98 I CB 0.057 38.148 38.000 0.152 0.000 1.060 98 I HN -0.012 nan 8.210 nan 0.000 0.418 99 D N 0.104 120.463 120.400 -0.067 0.000 2.348 99 D HA -0.048 4.592 4.640 0.000 0.000 0.216 99 D C 1.969 178.207 176.300 -0.104 0.000 0.970 99 D CA 0.732 54.688 54.000 -0.073 0.000 0.889 99 D CB 0.105 40.872 40.800 -0.055 0.000 0.912 99 D HN 0.192 nan 8.370 nan 0.000 0.524 100 S N -0.316 115.275 115.700 -0.182 0.000 2.575 100 S HA 0.163 4.633 4.470 0.000 0.000 0.215 100 S C 0.875 175.390 174.600 -0.142 0.000 0.966 100 S CA -0.183 57.921 58.200 -0.160 0.000 0.911 100 S CB 0.722 63.776 63.200 -0.244 0.000 0.780 100 S HN 0.173 nan 8.310 nan 0.000 0.514 101 L N 2.674 123.798 121.223 -0.164 0.000 2.289 101 L HA 0.350 4.690 4.340 0.000 0.000 0.285 101 L C 0.017 176.821 176.870 -0.111 0.000 1.049 101 L CA -0.762 53.970 54.840 -0.179 0.000 0.804 101 L CB 0.688 42.580 42.059 -0.279 0.000 1.195 101 L HN 0.090 nan 8.230 nan 0.000 0.428 102 N N 1.618 120.260 118.700 -0.096 0.000 2.415 102 N HA 0.006 4.746 4.740 0.000 0.000 0.248 102 N C -0.593 174.879 175.510 -0.065 0.000 1.271 102 N CA -0.330 52.681 53.050 -0.066 0.000 0.913 102 N CB 0.395 38.848 38.487 -0.057 0.000 1.129 102 N HN 0.447 nan 8.380 nan 0.000 0.444 103 D N 1.096 121.470 120.400 -0.044 0.000 2.571 103 D HA -0.045 4.595 4.640 0.000 0.000 0.231 103 D C 0.541 176.816 176.300 -0.041 0.000 1.133 103 D CA 0.820 54.798 54.000 -0.036 0.000 0.862 103 D CB 0.235 41.020 40.800 -0.024 0.000 1.179 103 D HN 0.398 nan 8.370 nan 0.000 0.474 104 K N -0.616 119.762 120.400 -0.036 0.000 3.274 104 K HA -0.163 4.157 4.320 0.000 0.000 0.300 104 K C 0.929 177.493 176.600 -0.060 0.000 1.230 104 K CA 0.832 57.096 56.287 -0.037 0.000 0.884 104 K CB -1.554 30.931 32.500 -0.026 0.000 1.242 104 K HN 0.595 nan 8.250 nan 0.000 0.467 105 G N 0.682 109.430 108.800 -0.086 0.000 2.583 105 G HA2 0.421 4.381 3.960 0.000 0.000 0.275 105 G HA3 0.421 4.381 3.960 0.000 0.000 0.275 105 G C -0.121 174.695 174.900 -0.140 0.000 1.342 105 G CA 0.226 45.245 45.100 -0.136 0.000 1.030 105 G HN 0.458 nan 8.290 nan 0.000 0.520 106 S N -1.907 113.669 115.700 -0.205 0.000 2.537 106 S HA 0.660 5.130 4.470 0.000 0.000 0.270 106 S C -1.371 173.087 174.600 -0.237 0.000 1.142 106 S CA -0.891 57.224 58.200 -0.141 0.000 0.870 106 S CB 1.511 64.672 63.200 -0.064 0.000 1.112 106 S HN 0.366 nan 8.310 nan 0.000 0.466 107 F N 1.096 121.057 119.950 0.018 0.000 2.443 107 F HA 0.668 5.195 4.527 0.000 0.000 0.335 107 F C 0.612 176.444 175.800 0.054 0.000 1.104 107 F CA -0.257 57.774 58.000 0.052 0.000 1.013 107 F CB 2.492 41.532 39.000 0.066 0.000 1.136 107 F HN 0.632 nan 8.300 nan 0.000 0.470 108 T N 4.791 119.519 114.554 0.289 0.000 2.890 108 T HA 0.617 4.967 4.350 0.000 0.000 0.295 108 T C -0.511 174.339 174.700 0.251 0.000 0.993 108 T CA -0.581 61.645 62.100 0.209 0.000 0.979 108 T CB 0.765 69.762 68.868 0.215 0.000 0.967 108 T HN 0.292 nan 8.240 nan 0.000 0.441 109 L N 1.849 123.173 121.223 0.168 0.000 2.313 109 L HA 0.696 5.036 4.340 0.000 0.000 0.268 109 L C 0.323 177.288 176.870 0.157 0.000 1.010 109 L CA -1.070 53.878 54.840 0.180 0.000 0.814 109 L CB 1.711 43.851 42.059 0.135 0.000 1.304 109 L HN 0.472 nan 8.230 nan 0.000 0.441 110 T N -0.071 114.604 114.554 0.201 0.000 2.795 110 T HA 0.483 4.833 4.350 0.000 0.000 0.282 110 T C 0.384 175.168 174.700 0.139 0.000 0.980 110 T CA -0.476 61.754 62.100 0.217 0.000 1.012 110 T CB 1.714 70.755 68.868 0.289 0.000 0.936 110 T HN 0.880 nan 8.240 nan 0.000 0.457 111 T N 0.371 115.001 114.554 0.127 0.000 1.594 111 T HA 0.853 5.203 4.350 0.000 0.000 0.179 111 T C 0.512 175.301 174.700 0.149 0.000 0.686 111 T CA -0.062 62.110 62.100 0.120 0.000 1.183 111 T CB 0.460 69.389 68.868 0.102 0.000 3.378 111 T HN 1.063 nan 8.240 nan 0.000 0.412 112 G N 0.097 109.009 108.800 0.186 0.000 2.352 112 G HA2 0.386 4.346 3.960 0.000 0.000 0.303 112 G HA3 0.386 4.346 3.960 0.000 0.000 0.303 112 G C -0.941 174.101 174.900 0.237 0.000 1.593 112 G CA -0.521 44.709 45.100 0.217 0.000 0.963 112 G HN 0.892 nan 8.290 nan 0.000 0.685 117 D N 2.378 122.816 120.400 0.063 0.000 2.400 117 D HA 0.236 4.876 4.640 0.000 0.000 0.272 117 D C -2.573 173.859 176.300 0.221 0.000 1.220 117 D CA -1.614 52.449 54.000 0.105 0.000 0.897 117 D CB 1.323 42.169 40.800 0.078 0.000 1.134 117 D HN -0.111 nan 8.370 nan 0.000 0.507 118 P HA 0.308 nan 4.420 nan 0.000 0.275 118 P C 0.015 177.387 177.300 0.120 0.000 1.228 118 P CA -0.440 62.732 63.100 0.120 0.000 0.786 118 P CB 1.185 32.925 31.700 0.066 0.000 0.927 119 I N -1.058 119.535 120.570 0.039 0.000 2.846 119 I HA 0.486 4.656 4.170 0.000 0.000 0.307 119 I C -0.167 175.891 176.117 -0.098 0.000 1.053 119 I CA -1.607 59.665 61.300 -0.048 0.000 1.050 119 I CB 1.824 39.666 38.000 -0.263 0.000 1.239 119 I HN -0.049 nan 8.210 nan 0.000 0.439 120 V N 4.937 124.791 119.914 -0.100 0.000 2.720 120 V HA -0.036 4.084 4.120 0.000 0.000 0.307 120 V C 0.819 176.728 176.094 -0.307 0.000 1.071 120 V CA 0.856 63.070 62.300 -0.142 0.000 1.199 120 V CB 0.024 31.794 31.823 -0.089 0.000 0.900 120 V HN 1.084 nan 8.190 nan 0.000 0.494 121 Q N 1.960 121.528 119.800 -0.386 0.000 2.342 121 Q HA -0.202 4.138 4.340 0.000 0.000 0.196 121 Q C 1.311 176.930 176.000 -0.635 0.000 0.629 121 Q CA 1.060 56.437 55.803 -0.710 0.000 1.365 121 Q CB -1.816 26.098 28.738 -1.374 0.000 1.406 121 Q HN 1.037 nan 8.270 nan 0.000 0.840 122 G N -0.346 108.277 108.800 -0.295 0.000 3.189 122 G HA2 0.400 4.360 3.960 0.000 0.000 0.225 122 G HA3 0.400 4.360 3.960 0.000 0.000 0.225 122 G C 1.184 176.079 174.900 -0.009 0.000 1.159 122 G CA 0.611 45.679 45.100 -0.053 0.000 0.763 122 G HN 0.435 nan 8.290 nan 0.000 0.549 123 A N 0.547 123.337 122.820 -0.050 0.000 1.930 123 A HA 0.021 4.341 4.320 0.000 0.000 0.217 123 A C 2.532 180.119 177.584 0.004 0.000 1.175 123 A CA 2.088 54.114 52.037 -0.017 0.000 0.627 123 A CB -0.492 18.489 19.000 -0.033 0.000 0.815 123 A HN 0.370 nan 8.150 nan 0.000 0.443 124 S N -0.587 115.114 115.700 0.002 0.000 2.357 124 S HA 0.035 4.505 4.470 0.000 0.000 0.221 124 S C 2.225 176.850 174.600 0.043 0.000 1.031 124 S CA 1.363 59.574 58.200 0.017 0.000 0.982 124 S CB -0.449 62.758 63.200 0.012 0.000 0.853 124 S HN 0.769 nan 8.310 nan 0.000 0.458 125 A N 1.954 124.818 122.820 0.073 0.000 1.908 125 A HA 0.322 4.642 4.320 0.000 0.000 0.218 125 A C 1.507 179.143 177.584 0.086 0.000 1.181 125 A CA 1.363 53.458 52.037 0.096 0.000 0.627 125 A CB -1.490 17.599 19.000 0.150 0.000 0.818 125 A HN 0.767 nan 8.150 nan 0.000 0.445 129 N N 1.494 120.234 118.700 0.066 0.000 2.120 129 N HA -0.063 4.677 4.740 0.000 0.000 0.188 129 N C 1.789 177.345 175.510 0.076 0.000 1.024 129 N CA 1.885 54.984 53.050 0.082 0.000 0.852 129 N CB -0.609 37.942 38.487 0.106 0.000 1.003 129 N HN 0.558 nan 8.380 nan 0.000 0.424 130 G N 0.592 109.433 108.800 0.069 0.000 2.418 130 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 130 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 130 G C 1.662 176.597 174.900 0.059 0.000 1.158 130 G CA 1.175 46.312 45.100 0.062 0.000 0.771 130 G HN 0.446 nan 8.290 nan 0.000 0.545 131 A N 0.052 122.904 122.820 0.052 0.000 1.877 131 A HA 0.056 4.376 4.320 0.000 0.000 0.216 131 A C 2.602 180.239 177.584 0.087 0.000 1.186 131 A CA 1.976 54.045 52.037 0.053 0.000 0.620 131 A CB -0.621 18.392 19.000 0.022 0.000 0.822 131 A HN 0.272 nan 8.150 nan 0.000 0.443 132 V N -0.484 119.475 119.914 0.075 0.000 2.379 132 V HA -0.175 3.945 4.120 0.000 0.000 0.245 132 V C 2.700 178.872 176.094 0.131 0.000 1.044 132 V CA 2.265 64.628 62.300 0.105 0.000 1.036 132 V CB -1.231 30.632 31.823 0.067 0.000 0.664 132 V HN 0.596 nan 8.190 nan 0.000 0.453 133 T N 0.797 115.400 114.554 0.082 0.000 2.665 133 T HA -0.233 4.117 4.350 0.000 0.000 0.268 133 T C 1.992 176.715 174.700 0.039 0.000 1.035 133 T CA 1.966 64.094 62.100 0.048 0.000 1.151 133 T CB -0.387 68.506 68.868 0.042 0.000 0.862 133 T HN 0.574 nan 8.240 nan 0.000 0.438 134 A N 0.530 123.387 122.820 0.063 0.000 1.935 134 A HA 0.162 4.482 4.320 0.000 0.000 0.214 134 A C 1.978 179.588 177.584 0.043 0.000 1.178 134 A CA 0.747 52.808 52.037 0.040 0.000 0.640 134 A CB -0.827 18.201 19.000 0.047 0.000 0.825 134 A HN 0.463 nan 8.150 nan 0.000 0.447 135 F N 1.462 121.393 119.950 -0.033 0.000 2.095 135 F HA -0.171 4.356 4.527 0.000 0.000 0.298 135 F C 2.428 178.193 175.800 -0.058 0.000 1.104 135 F CA 1.471 59.444 58.000 -0.045 0.000 1.232 135 F CB -0.460 38.510 39.000 -0.050 0.000 0.987 135 F HN 0.240 nan 8.300 nan 0.000 0.475 136 A N 0.319 123.083 122.820 -0.094 0.000 1.873 136 A HA -0.210 4.110 4.320 0.000 0.000 0.215 136 A C 2.359 179.806 177.584 -0.230 0.000 1.186 136 A CA 1.764 53.682 52.037 -0.197 0.000 0.616 136 A CB -0.925 18.055 19.000 -0.033 0.000 0.823 136 A HN 0.470 nan 8.150 nan 0.000 0.442 137 K N -0.411 119.899 120.400 -0.150 0.000 2.063 137 K HA -0.161 4.159 4.320 0.000 0.000 0.208 137 K C 2.359 178.865 176.600 -0.157 0.000 1.048 137 K CA 1.704 57.912 56.287 -0.132 0.000 0.928 137 K CB -0.210 32.239 32.500 -0.085 0.000 0.713 137 K HN 0.438 nan 8.250 nan 0.000 0.442 138 S N -0.237 115.347 115.700 -0.193 0.000 2.357 138 S HA -0.051 4.419 4.470 0.000 0.000 0.221 138 S C 1.957 176.397 174.600 -0.267 0.000 1.031 138 S CA 1.092 59.175 58.200 -0.194 0.000 0.982 138 S CB -0.246 62.857 63.200 -0.161 0.000 0.853 138 S HN 0.467 nan 8.310 nan 0.000 0.458 139 A N 1.437 123.973 122.820 -0.473 0.000 1.978 139 A HA 0.105 4.425 4.320 0.000 0.000 0.220 139 A C 2.383 179.807 177.584 -0.266 0.000 1.170 139 A CA 1.866 53.609 52.037 -0.490 0.000 0.636 139 A CB -1.271 17.180 19.000 -0.915 0.000 0.810 139 A HN 0.735 nan 8.150 nan 0.000 0.448 140 A N 0.751 123.440 122.820 -0.218 0.000 1.948 140 A HA -0.165 4.155 4.320 0.000 0.000 0.220 140 A C 2.045 179.576 177.584 -0.088 0.000 1.177 140 A CA 1.620 53.584 52.037 -0.122 0.000 0.636 140 A CB -0.831 18.104 19.000 -0.108 0.000 0.815 140 A HN 1.112 nan 8.150 nan 0.000 0.449 141 I N -3.498 117.015 120.570 -0.095 0.000 3.428 141 I HA 0.125 4.295 4.170 0.000 0.000 0.286 141 I C 0.437 176.519 176.117 -0.058 0.000 1.287 141 I CA 0.275 61.535 61.300 -0.066 0.000 1.396 141 I CB -0.113 37.851 38.000 -0.061 0.000 1.062 141 I HN 0.232 nan 8.210 nan 0.000 0.471 145 R N 0.251 120.750 120.500 -0.002 0.000 3.651 145 R HA -0.018 4.322 4.340 0.000 0.000 0.292 145 R C 0.946 177.240 176.300 -0.010 0.000 1.161 145 R CA 1.120 57.216 56.100 -0.007 0.000 0.787 145 R CB -2.233 28.061 30.300 -0.010 0.000 1.249 145 R HN 1.312 nan 8.270 nan 0.000 0.476 146 G N -0.020 108.776 108.800 -0.006 0.000 2.168 146 G HA2 -0.338 3.623 3.960 0.000 0.000 0.257 146 G HA3 -0.338 3.623 3.960 0.000 0.000 0.257 146 G C 0.360 175.256 174.900 -0.007 0.000 0.997 146 G CA 0.507 45.603 45.100 -0.007 0.000 0.708 146 G HN 0.451 nan 8.290 nan 0.000 0.520 147 I N 0.448 121.019 120.570 0.001 0.000 2.634 147 I HA 0.314 4.484 4.170 0.000 0.000 0.284 147 I C 1.208 177.344 176.117 0.031 0.000 1.124 147 I CA -0.069 61.236 61.300 0.008 0.000 1.417 147 I CB 0.533 38.552 38.000 0.033 0.000 1.396 147 I HN 0.142 nan 8.210 nan 0.000 0.571 148 R N 6.139 126.658 120.500 0.031 0.000 2.787 148 R HA 0.803 5.143 4.340 0.000 0.000 0.271 148 R C -0.886 175.478 176.300 0.106 0.000 0.993 148 R CA -0.985 55.140 56.100 0.043 0.000 0.993 148 R CB 2.316 32.628 30.300 0.019 0.000 1.155 148 R HN 0.546 nan 8.270 nan 0.000 0.486 149 I N 1.099 121.712 120.570 0.073 0.000 2.610 149 I HA 0.365 4.535 4.170 0.000 0.000 0.289 149 I C -1.684 174.428 176.117 -0.008 0.000 1.163 149 I CA -0.558 60.802 61.300 0.099 0.000 1.044 149 I CB 1.734 39.788 38.000 0.090 0.000 1.251 149 I HN 0.656 nan 8.210 nan 0.000 0.424 150 N N 3.857 122.548 118.700 -0.014 0.000 2.509 150 N HA 0.565 5.306 4.740 0.000 0.000 0.280 150 N C -1.247 174.195 175.510 -0.113 0.000 1.306 150 N CA -0.453 52.509 53.050 -0.146 0.000 0.782 150 N CB 2.407 40.745 38.487 -0.247 0.000 1.493 150 N HN 0.610 nan 8.380 nan 0.000 0.498 151 T N -2.605 111.831 114.554 -0.196 0.000 2.912 151 T HA 0.669 5.019 4.350 0.000 0.000 0.288 151 T C -0.517 174.065 174.700 -0.198 0.000 1.030 151 T CA -0.631 61.389 62.100 -0.133 0.000 1.020 151 T CB 1.252 70.086 68.868 -0.056 0.000 1.056 151 T HN 0.105 nan 8.240 nan 0.000 0.480 152 V N 2.062 121.856 119.914 -0.202 0.000 2.409 152 V HA 0.619 4.739 4.120 0.000 0.000 0.291 152 V C 0.119 176.186 176.094 -0.045 0.000 1.020 152 V CA -0.764 61.403 62.300 -0.222 0.000 0.848 152 V CB 1.619 33.008 31.823 -0.723 0.000 0.990 152 V HN 1.061 nan 8.190 nan 0.000 0.430 153 S N 7.113 122.815 115.700 0.002 0.000 2.528 153 S HA 0.555 5.025 4.470 0.000 0.000 0.303 153 S C -2.597 172.138 174.600 0.226 0.000 1.123 153 S CA -1.379 56.901 58.200 0.134 0.000 1.138 153 S CB 0.877 64.170 63.200 0.154 0.000 0.984 153 S HN 0.543 nan 8.310 nan 0.000 0.474 154 P HA 0.293 nan 4.420 nan 0.000 0.282 154 P C -0.254 177.230 177.300 0.307 0.000 1.249 154 P CA -0.712 62.538 63.100 0.250 0.000 0.806 154 P CB 0.589 32.401 31.700 0.187 0.000 0.984 155 N N 0.774 119.648 118.700 0.289 0.000 2.327 155 N HA 0.101 4.841 4.740 0.000 0.000 0.257 155 N C -0.562 174.932 175.510 -0.026 0.000 1.281 155 N CA -0.357 52.779 53.050 0.144 0.000 0.942 155 N CB 0.285 38.876 38.487 0.173 0.000 1.199 155 N HN 0.006 nan 8.380 nan 0.000 0.532 156 V N 1.612 121.383 119.914 -0.237 0.000 2.720 156 V HA -0.020 4.100 4.120 0.000 0.000 0.307 156 V C 0.722 176.736 176.094 -0.134 0.000 1.071 156 V CA 0.193 62.283 62.300 -0.350 0.000 1.199 156 V CB -0.579 30.908 31.823 -0.561 0.000 0.900 156 V HN 0.321 nan 8.190 nan 0.000 0.494 157 L N 3.855 125.035 121.223 -0.072 0.000 2.326 157 L HA 0.285 4.625 4.340 0.000 0.000 0.278 157 L C 1.501 178.377 176.870 0.009 0.000 1.092 157 L CA -0.216 54.611 54.840 -0.022 0.000 0.810 157 L CB 0.684 42.742 42.059 -0.000 0.000 1.153 157 L HN 0.705 nan 8.230 nan 0.000 0.439 158 E N 1.383 121.565 120.200 -0.030 0.000 2.147 158 E HA -0.264 4.086 4.350 0.000 0.000 0.199 158 E C 1.325 177.975 176.600 0.083 0.000 1.005 158 E CA 1.660 58.054 56.400 -0.010 0.000 0.810 158 E CB 0.175 29.842 29.700 -0.054 0.000 0.736 158 E HN 0.622 nan 8.360 nan 0.000 0.460 159 E N -0.238 119.993 120.200 0.052 0.000 2.268 159 E HA -0.062 4.288 4.350 0.000 0.000 0.195 159 E C 1.323 177.965 176.600 0.071 0.000 0.995 159 E CA 0.778 57.211 56.400 0.054 0.000 0.836 159 E CB 0.214 29.930 29.700 0.027 0.000 0.763 159 E HN 0.009 nan 8.360 nan 0.000 0.491 160 S N -0.698 115.055 115.700 0.089 0.000 2.539 160 S HA 0.061 4.531 4.470 0.000 0.000 0.221 160 S C 0.862 175.555 174.600 0.155 0.000 0.987 160 S CA -0.676 57.575 58.200 0.085 0.000 0.929 160 S CB -0.097 63.124 63.200 0.034 0.000 0.832 160 S HN 0.430 nan 8.310 nan 0.000 0.492 161 W N 3.759 125.045 121.300 -0.024 0.000 2.358 161 W HA -0.206 4.454 4.660 0.000 0.000 0.303 161 W C 1.538 178.069 176.519 0.020 0.000 1.208 161 W CA 1.802 59.142 57.345 -0.008 0.000 1.274 161 W CB -0.104 29.354 29.460 -0.003 0.000 1.138 161 W HN 0.428 nan 8.180 nan 0.000 0.515 162 D N 1.205 121.651 120.400 0.077 0.000 2.149 162 D HA -0.324 4.316 4.640 0.000 0.000 0.194 162 D C 1.683 177.934 176.300 -0.082 0.000 1.001 162 D CA 2.499 56.479 54.000 -0.034 0.000 0.849 162 D CB -0.982 39.835 40.800 0.027 0.000 0.939 162 D HN 0.403 nan 8.370 nan 0.000 0.449 163 K N -0.080 120.304 120.400 -0.026 0.000 2.334 163 K HA 0.158 4.479 4.320 0.000 0.000 0.195 163 K C 2.308 178.938 176.600 0.050 0.000 1.045 163 K CA 0.075 56.365 56.287 0.004 0.000 1.004 163 K CB -0.001 32.520 32.500 0.036 0.000 0.837 163 K HN 0.178 nan 8.250 nan 0.000 0.510 164 L N 1.299 122.536 121.223 0.022 0.000 2.513 164 L HA 0.120 4.460 4.340 0.000 0.000 0.222 164 L C 2.407 179.275 176.870 -0.004 0.000 1.096 164 L CA 0.255 55.197 54.840 0.170 0.000 0.857 164 L CB -0.084 42.073 42.059 0.164 0.000 1.026 164 L HN 0.305 nan 8.230 nan 0.000 0.469 165 E N 1.483 121.339 120.200 -0.572 0.000 2.086 165 E HA -0.253 4.097 4.350 0.000 0.000 0.200 165 E C -0.717 175.593 176.600 -0.483 0.000 1.012 165 E CA 1.743 57.498 56.400 -1.075 0.000 0.812 165 E CB -0.539 28.274 29.700 -1.479 0.000 0.743 165 E HN 0.296 nan 8.360 nan 0.000 0.453 166 P HA -0.143 nan 4.420 nan 0.000 0.221 166 P C 0.357 177.287 177.300 -0.616 0.000 1.145 166 P CA 1.221 63.981 63.100 -0.566 0.000 0.795 166 P CB -0.084 31.142 31.700 -0.790 0.000 0.775 167 F N -3.763 116.173 119.950 -0.024 0.000 2.746 167 F HA 0.272 4.799 4.527 0.000 0.000 0.297 167 F C 0.893 176.467 175.800 -0.376 0.000 1.113 167 F CA 0.250 58.191 58.000 -0.097 0.000 1.367 167 F CB -0.245 38.789 39.000 0.056 0.000 1.111 167 F HN -0.231 nan 8.300 nan 0.000 0.590 168 F N 0.453 120.401 119.950 -0.004 0.000 2.688 168 F HA 0.260 4.787 4.527 0.000 0.000 0.376 168 F C 0.129 176.095 175.800 0.277 0.000 1.428 168 F CA -1.032 56.923 58.000 -0.076 0.000 1.156 168 F CB -0.128 38.741 39.000 -0.220 0.000 1.141 168 F HN -0.199 nan 8.300 nan 0.000 0.521 169 E N 0.263 120.647 120.200 0.306 0.000 2.376 169 E HA 0.341 4.691 4.350 0.000 0.000 0.266 169 E C 1.238 178.091 176.600 0.422 0.000 1.009 169 E CA 0.780 57.352 56.400 0.287 0.000 0.902 169 E CB 0.647 30.416 29.700 0.115 0.000 0.972 169 E HN 0.636 nan 8.360 nan 0.000 0.439 170 G N 2.999 112.044 108.800 0.408 0.000 2.184 170 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 170 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 170 G C 0.041 175.138 174.900 0.328 0.000 0.975 170 G CA -0.140 45.147 45.100 0.312 0.000 0.642 170 G HN 0.478 nan 8.290 nan 0.000 0.536 171 F N -0.927 119.213 119.950 0.317 0.000 2.403 171 F HA 0.612 5.139 4.527 0.000 0.000 0.320 171 F C 0.658 176.449 175.800 -0.014 0.000 1.176 171 F CA -0.855 57.264 58.000 0.197 0.000 1.206 171 F CB 0.914 40.098 39.000 0.307 0.000 1.235 171 F HN 0.055 nan 8.300 nan 0.000 0.565 172 L N 5.460 126.709 121.223 0.043 0.000 2.318 172 L HA 0.494 4.834 4.340 0.000 0.000 0.277 172 L C -2.405 174.321 176.870 -0.240 0.000 1.008 172 L CA -2.477 52.256 54.840 -0.179 0.000 0.846 172 L CB 0.512 42.512 42.059 -0.098 0.000 1.220 172 L HN 0.186 nan 8.230 nan 0.000 0.423 173 P HA 0.295 nan 4.420 nan 0.000 0.274 173 P C -0.908 176.262 177.300 -0.216 0.000 1.246 173 P CA -0.310 62.558 63.100 -0.387 0.000 0.795 173 P CB 1.410 32.747 31.700 -0.606 0.000 1.006 174 V N -2.936 116.914 119.914 -0.107 0.000 2.769 174 V HA 0.599 4.719 4.120 0.000 0.000 0.312 174 V C -2.726 173.344 176.094 -0.039 0.000 1.058 174 V CA -3.187 59.084 62.300 -0.049 0.000 0.952 174 V CB 1.073 32.906 31.823 0.016 0.000 1.019 174 V HN 0.314 nan 8.190 nan 0.000 0.445 175 P HA 0.286 nan 4.420 nan 0.000 0.271 175 P C 0.730 178.036 177.300 0.010 0.000 1.216 175 P CA 0.299 63.392 63.100 -0.012 0.000 0.771 175 P CB 1.231 32.924 31.700 -0.011 0.000 0.864 176 A N 4.331 127.159 122.820 0.013 0.000 1.958 176 A HA -0.246 4.074 4.320 0.000 0.000 0.221 176 A C 2.133 179.737 177.584 0.033 0.000 1.178 176 A CA 2.392 54.444 52.037 0.025 0.000 0.642 176 A CB -1.630 17.377 19.000 0.011 0.000 0.816 176 A HN 0.555 nan 8.150 nan 0.000 0.453 177 A N -0.679 122.153 122.820 0.021 0.000 1.972 177 A HA -0.157 4.163 4.320 0.000 0.000 0.219 177 A C 2.120 179.724 177.584 0.034 0.000 1.169 177 A CA 1.943 53.993 52.037 0.022 0.000 0.635 177 A CB -0.386 18.619 19.000 0.009 0.000 0.810 177 A HN 0.588 nan 8.150 nan 0.000 0.446 178 K N -0.205 120.213 120.400 0.030 0.000 2.062 178 K HA -0.051 4.269 4.320 0.000 0.000 0.205 178 K C 1.782 178.414 176.600 0.055 0.000 1.051 178 K CA 1.407 57.711 56.287 0.028 0.000 0.941 178 K CB -0.205 32.304 32.500 0.015 0.000 0.719 178 K HN 0.243 nan 8.250 nan 0.000 0.440 179 V N 1.606 121.571 119.914 0.086 0.000 2.392 179 V HA -0.248 3.872 4.120 0.000 0.000 0.249 179 V C 2.450 178.701 176.094 0.262 0.000 1.059 179 V CA 1.952 64.347 62.300 0.157 0.000 1.051 179 V CB -0.846 31.093 31.823 0.194 0.000 0.658 179 V HN 0.448 nan 8.190 nan 0.000 0.455 180 A N -0.081 122.857 122.820 0.197 0.000 1.978 180 A HA -0.244 4.076 4.320 0.000 0.000 0.220 180 A C 2.396 180.110 177.584 0.217 0.000 1.170 180 A CA 1.845 54.010 52.037 0.213 0.000 0.636 180 A CB -0.515 18.532 19.000 0.078 0.000 0.810 180 A HN 0.523 nan 8.150 nan 0.000 0.448 181 R N -0.652 119.920 120.500 0.121 0.000 2.081 181 R HA -0.108 4.232 4.340 0.000 0.000 0.235 181 R C 2.450 178.770 176.300 0.034 0.000 1.131 181 R CA 1.240 57.376 56.100 0.060 0.000 0.960 181 R CB -0.436 29.868 30.300 0.007 0.000 0.856 181 R HN 0.521 nan 8.270 nan 0.000 0.436 182 A N 0.310 123.139 122.820 0.016 0.000 1.972 182 A HA -0.136 4.184 4.320 0.000 0.000 0.219 182 A C 1.842 179.384 177.584 -0.070 0.000 1.169 182 A CA 1.096 53.060 52.037 -0.122 0.000 0.635 182 A CB -0.532 18.392 19.000 -0.127 0.000 0.810 182 A HN 0.211 nan 8.150 nan 0.000 0.446 183 F N -0.096 119.893 119.950 0.065 0.000 2.134 183 F HA -0.124 4.403 4.527 0.000 0.000 0.299 183 F C 2.363 178.228 175.800 0.109 0.000 1.097 183 F CA 1.736 59.795 58.000 0.099 0.000 1.264 183 F CB -0.259 38.793 39.000 0.086 0.000 1.001 183 F HN 0.368 nan 8.300 nan 0.000 0.479 184 E N 0.750 121.120 120.200 0.284 0.000 2.058 184 E HA -0.290 4.060 4.350 0.000 0.000 0.194 184 E C 2.323 179.066 176.600 0.239 0.000 0.997 184 E CA 1.399 57.976 56.400 0.294 0.000 0.801 184 E CB -0.143 29.673 29.700 0.194 0.000 0.746 184 E HN 0.304 nan 8.360 nan 0.000 0.450 185 K N 0.179 120.620 120.400 0.069 0.000 2.074 185 K HA -0.187 4.133 4.320 0.000 0.000 0.209 185 K C 2.334 178.964 176.600 0.050 0.000 1.048 185 K CA 1.628 57.891 56.287 -0.041 0.000 0.926 185 K CB -0.262 32.032 32.500 -0.343 0.000 0.713 185 K HN 0.017 nan 8.250 nan 0.000 0.444 186 S N -0.236 115.538 115.700 0.122 0.000 2.355 186 S HA -0.090 4.380 4.470 0.000 0.000 0.222 186 S C 1.906 176.562 174.600 0.094 0.000 1.031 186 S CA 1.271 59.599 58.200 0.214 0.000 0.993 186 S CB -0.129 63.201 63.200 0.217 0.000 0.859 186 S HN 0.212 nan 8.310 nan 0.000 0.453 187 V N 0.547 120.489 119.914 0.045 0.000 2.270 187 V HA -0.050 4.070 4.120 0.000 0.000 0.245 187 V C 1.958 177.871 176.094 -0.302 0.000 1.043 187 V CA 1.842 64.037 62.300 -0.175 0.000 1.014 187 V CB -0.757 30.892 31.823 -0.290 0.000 0.645 187 V HN 0.520 nan 8.190 nan 0.000 0.447 188 F N 0.335 120.308 119.950 0.037 0.000 2.698 188 F HA 0.386 4.913 4.527 0.000 0.000 0.295 188 F C 1.771 177.580 175.800 0.015 0.000 1.124 188 F CA 0.201 58.213 58.000 0.020 0.000 1.426 188 F CB -0.705 38.303 39.000 0.013 0.000 1.120 188 F HN 0.168 nan 8.300 nan 0.000 0.583 189 G N -0.383 108.507 108.800 0.149 0.000 2.570 189 G HA2 0.382 4.342 3.960 0.000 0.000 0.276 189 G HA3 0.382 4.342 3.960 0.000 0.000 0.276 189 G C 0.484 175.426 174.900 0.070 0.000 1.346 189 G CA 0.162 45.320 45.100 0.096 0.000 1.034 189 G HN 0.258 nan 8.290 nan 0.000 0.512 190 A N -1.301 121.557 122.820 0.064 0.000 2.635 190 A HA 0.396 4.716 4.320 0.000 0.000 0.279 190 A C 0.729 178.343 177.584 0.049 0.000 1.122 190 A CA -0.123 51.941 52.037 0.045 0.000 0.965 190 A CB 0.206 19.227 19.000 0.035 0.000 1.221 190 A HN 0.562 nan 8.150 nan 0.000 0.566 191 Q N -0.349 119.500 119.800 0.081 0.000 2.260 191 Q HA 0.575 4.915 4.340 0.000 0.000 0.238 191 Q C -0.427 175.598 176.000 0.040 0.000 0.948 191 Q CA -0.046 55.803 55.803 0.077 0.000 0.895 191 Q CB 1.375 30.202 28.738 0.147 0.000 1.218 191 Q HN 0.200 nan 8.270 nan 0.000 0.470 192 T N -1.261 113.290 114.554 -0.005 0.000 2.923 192 T HA 0.511 4.861 4.350 0.000 0.000 0.311 192 T C 0.042 174.695 174.700 -0.079 0.000 1.183 192 T CA 0.405 62.482 62.100 -0.038 0.000 1.020 192 T CB 1.178 70.033 68.868 -0.021 0.000 1.165 192 T HN 0.842 nan 8.240 nan 0.000 0.482 193 G N 2.609 111.343 108.800 -0.110 0.000 2.160 193 G HA2 -0.153 3.807 3.960 0.000 0.000 0.251 193 G HA3 -0.153 3.807 3.960 0.000 0.000 0.251 193 G C -0.165 174.633 174.900 -0.170 0.000 1.008 193 G CA 0.280 45.303 45.100 -0.128 0.000 0.724 193 G HN 0.697 nan 8.290 nan 0.000 0.514 194 E N 0.016 120.051 120.200 -0.275 0.000 2.248 194 E HA 0.570 4.920 4.350 0.000 0.000 0.272 194 E C -0.202 176.111 176.600 -0.478 0.000 1.008 194 E CA -0.397 55.757 56.400 -0.410 0.000 0.856 194 E CB 1.712 31.000 29.700 -0.687 0.000 1.120 194 E HN 0.175 nan 8.360 nan 0.000 0.397 195 S N 2.122 117.599 115.700 -0.370 0.000 2.520 195 S HA 0.302 4.772 4.470 0.000 0.000 0.324 195 S C -1.238 173.215 174.600 -0.245 0.000 1.069 195 S CA -0.615 57.418 58.200 -0.277 0.000 1.121 195 S CB -0.205 62.921 63.200 -0.123 0.000 0.971 195 S HN 0.248 nan 8.310 nan 0.000 0.463 196 Y N 3.794 124.013 120.300 -0.135 0.000 2.556 196 Y HA 0.301 4.851 4.550 0.000 0.000 0.352 196 Y C 0.903 176.664 175.900 -0.231 0.000 1.006 196 Y CA -0.732 57.268 58.100 -0.167 0.000 1.277 196 Y CB 0.169 38.528 38.460 -0.169 0.000 1.136 196 Y HN 0.549 nan 8.280 nan 0.000 0.523 197 Q N 2.127 121.822 119.800 -0.175 0.000 2.279 197 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 197 Q C -0.740 175.000 176.000 -0.433 0.000 0.937 197 Q CA -0.495 54.948 55.803 -0.599 0.000 0.933 197 Q CB 1.401 29.567 28.738 -0.953 0.000 1.189 197 Q HN 0.415 nan 8.270 nan 0.000 0.417 198 V N 4.411 124.125 119.914 -0.335 0.000 2.276 198 V HA 0.318 4.438 4.120 0.000 0.000 0.268 198 V C -0.807 175.374 176.094 0.145 0.000 1.032 198 V CA -0.660 61.596 62.300 -0.073 0.000 0.810 198 V CB -0.593 31.240 31.823 0.016 0.000 1.060 198 V HN 0.724 nan 8.190 nan 0.000 0.446 199 Y N 0.000 120.326 120.300 0.044 0.000 2.660 199 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 199 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 199 Y CB 0.000 38.497 38.460 0.061 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758