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 1hur_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF DATA SEQUENCE NVETVEYKNI SFTVWDVGGQ DKIRPLWRHY FQNTQGLIFV VDSNDRERVN DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLRNQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.959 174.900 0.098 0.000 0.946 2 G CA 0.000 45.118 45.100 0.030 0.000 0.502 3 N N -0.247 118.490 118.700 0.061 0.000 1.742 3 N HA -0.349 4.392 4.740 0.002 0.000 0.145 3 N C 2.335 177.882 175.510 0.061 0.000 0.356 3 N CA 3.019 56.102 53.050 0.055 0.000 1.291 3 N CB -0.772 37.728 38.487 0.022 0.000 1.350 3 N HN 1.024 nan 8.380 nan 0.000 0.415 4 I N -1.802 118.764 120.570 -0.007 0.000 2.194 4 I HA -0.212 3.959 4.170 0.002 0.000 0.246 4 I C 2.113 178.273 176.117 0.071 0.000 1.093 4 I CA 1.988 63.244 61.300 -0.073 0.000 1.355 4 I CB -1.411 36.374 38.000 -0.359 0.000 1.046 4 I HN 0.163 nan 8.210 nan 0.000 0.413 5 F N 1.838 121.871 119.950 0.137 0.000 2.456 5 F HA 0.196 4.724 4.527 0.001 0.000 0.298 5 F C 2.778 178.657 175.800 0.131 0.000 1.104 5 F CA 0.845 58.950 58.000 0.175 0.000 1.435 5 F CB -0.747 38.295 39.000 0.070 0.000 1.078 5 F HN 0.048 nan 8.300 nan 0.000 0.546 6 A N 0.352 123.278 122.820 0.176 0.000 1.902 6 A HA -0.182 4.139 4.320 0.002 0.000 0.217 6 A C 2.053 179.780 177.584 0.239 0.000 1.181 6 A CA 1.871 53.912 52.037 0.007 0.000 0.623 6 A CB -0.620 18.407 19.000 0.046 0.000 0.818 6 A HN 0.285 nan 8.150 nan 0.000 0.443 7 N N -0.015 118.809 118.700 0.205 0.000 2.409 7 N HA 0.019 4.760 4.740 0.002 0.000 0.179 7 N C 1.525 177.076 175.510 0.069 0.000 1.032 7 N CA 0.764 53.905 53.050 0.152 0.000 0.898 7 N CB -0.404 38.150 38.487 0.112 0.000 0.971 7 N HN 0.516 nan 8.380 nan 0.000 0.441 8 L N -0.906 120.362 121.223 0.075 0.000 2.083 8 L HA -0.070 4.271 4.340 0.002 0.000 0.209 8 L C 0.487 177.112 176.870 -0.409 0.000 1.083 8 L CA 1.002 55.733 54.840 -0.180 0.000 0.752 8 L CB -0.343 41.574 42.059 -0.236 0.000 0.899 8 L HN 0.027 nan 8.230 nan 0.000 0.433 9 F N -0.121 119.831 119.950 0.003 0.000 2.974 9 F HA 0.145 4.673 4.527 0.002 0.000 0.292 9 F C 1.603 177.117 175.800 -0.476 0.000 1.209 9 F CA -0.001 57.967 58.000 -0.053 0.000 1.366 9 F CB -0.116 39.005 39.000 0.202 0.000 1.033 9 F HN -0.075 nan 8.300 nan 0.000 0.516 10 K N -0.290 119.819 120.400 -0.486 0.000 2.399 10 K HA 0.203 4.524 4.320 0.002 0.000 0.196 10 K C 2.013 178.228 176.600 -0.642 0.000 1.117 10 K CA 0.560 56.434 56.287 -0.688 0.000 0.965 10 K CB 0.158 32.602 32.500 -0.093 0.000 0.983 10 K HN 0.358 nan 8.250 nan 0.000 0.531 11 G N 0.866 109.425 108.800 -0.401 0.000 3.042 11 G HA2 0.086 4.047 3.960 0.002 0.000 0.212 11 G HA3 0.086 4.047 3.960 0.002 0.000 0.212 11 G C 0.893 175.670 174.900 -0.204 0.000 1.166 11 G CA -0.101 44.860 45.100 -0.232 0.000 0.767 11 G HN 0.160 nan 8.290 nan 0.000 0.546 12 L N 0.255 121.292 121.223 -0.309 0.000 2.685 12 L HA 0.423 4.764 4.340 0.002 0.000 0.233 12 L C -0.113 176.802 176.870 0.075 0.000 1.173 12 L CA -0.515 54.256 54.840 -0.114 0.000 0.961 12 L CB -0.270 41.746 42.059 -0.072 0.000 1.217 12 L HN -0.090 nan 8.230 nan 0.000 0.478 13 F N 0.643 120.618 119.950 0.042 0.000 2.378 13 F HA 0.704 5.232 4.527 0.002 0.000 0.325 13 F C 1.193 177.000 175.800 0.012 0.000 1.097 13 F CA -0.594 57.424 58.000 0.029 0.000 1.079 13 F CB 1.282 40.299 39.000 0.028 0.000 1.240 13 F HN 0.021 nan 8.300 nan 0.000 0.519 14 G N 2.102 111.030 108.800 0.213 0.000 2.650 14 G HA2 -0.134 3.827 3.960 0.002 0.000 0.193 14 G HA3 -0.134 3.827 3.960 0.002 0.000 0.193 14 G C 0.504 175.433 174.900 0.048 0.000 2.403 14 G CA 0.139 45.298 45.100 0.098 0.000 1.493 14 G HN 0.638 nan 8.290 nan 0.000 0.459 15 K N -0.017 120.415 120.400 0.053 0.000 2.589 15 K HA 0.413 4.734 4.320 0.002 0.000 0.218 15 K C 1.588 178.211 176.600 0.038 0.000 1.468 15 K CA 0.265 56.572 56.287 0.032 0.000 1.002 15 K CB 0.447 32.962 32.500 0.026 0.000 1.200 15 K HN 0.245 nan 8.250 nan 0.000 0.614 16 K N 1.709 122.141 120.400 0.054 0.000 2.097 16 K HA 0.033 4.354 4.320 0.002 0.000 0.205 16 K C -0.155 176.473 176.600 0.046 0.000 1.050 16 K CA 0.937 57.253 56.287 0.048 0.000 0.938 16 K CB -0.094 32.439 32.500 0.054 0.000 0.718 16 K HN 0.140 nan 8.250 nan 0.000 0.442 17 E N 0.606 120.840 120.200 0.056 0.000 2.313 17 E HA -0.179 4.172 4.350 0.002 0.000 0.190 17 E C -0.560 176.065 176.600 0.042 0.000 1.406 17 E CA 0.745 57.173 56.400 0.046 0.000 0.668 17 E CB -1.570 28.150 29.700 0.034 0.000 1.135 17 E HN 0.466 nan 8.360 nan 0.000 0.375 18 M N -0.547 119.080 119.600 0.046 0.000 2.613 18 M HA 0.637 5.118 4.480 0.002 0.000 0.301 18 M C 0.202 176.500 176.300 -0.004 0.000 1.205 18 M CA -0.748 54.567 55.300 0.025 0.000 0.950 18 M CB 2.342 34.959 32.600 0.028 0.000 1.585 18 M HN 0.155 nan 8.290 nan 0.000 0.490 19 R N 1.137 121.624 120.500 -0.022 0.000 2.628 19 R HA 0.674 5.015 4.340 0.002 0.000 0.288 19 R C -2.289 173.940 176.300 -0.118 0.000 0.980 19 R CA -0.587 55.479 56.100 -0.057 0.000 0.891 19 R CB 1.852 32.169 30.300 0.030 0.000 1.188 19 R HN 0.899 nan 8.270 nan 0.000 0.450 20 I N 4.667 125.073 120.570 -0.272 0.000 2.330 20 I HA 0.222 4.393 4.170 0.002 0.000 0.289 20 I C -0.424 175.598 176.117 -0.158 0.000 1.001 20 I CA -0.675 60.476 61.300 -0.249 0.000 1.193 20 I CB 1.589 39.319 38.000 -0.449 0.000 1.345 20 I HN 0.494 nan 8.210 nan 0.000 0.461 21 L N 7.488 128.648 121.223 -0.106 0.000 2.395 21 L HA 0.509 4.850 4.340 0.002 0.000 0.269 21 L C -0.325 176.448 176.870 -0.162 0.000 1.133 21 L CA 0.208 54.941 54.840 -0.177 0.000 0.812 21 L CB 0.918 42.847 42.059 -0.217 0.000 1.125 21 L HN 0.630 nan 8.230 nan 0.000 0.452 22 M N 6.346 125.805 119.600 -0.235 0.000 2.073 22 M HA 0.472 4.953 4.480 0.002 0.000 0.261 22 M C -1.596 174.501 176.300 -0.338 0.000 0.928 22 M CA -0.541 54.652 55.300 -0.178 0.000 1.006 22 M CB 0.943 33.533 32.600 -0.016 0.000 1.893 22 M HN 0.434 nan 8.290 nan 0.000 0.440 23 V N 1.146 120.789 119.914 -0.451 0.000 3.158 23 V HA 1.165 5.286 4.120 0.002 0.000 0.315 23 V C -0.155 175.482 176.094 -0.761 0.000 1.148 23 V CA -0.050 61.883 62.300 -0.611 0.000 1.042 23 V CB 1.563 32.927 31.823 -0.765 0.000 1.101 23 V HN 0.958 nan 8.190 nan 0.000 0.448 24 G N -0.363 108.015 108.800 -0.703 0.000 2.347 24 G HA2 0.337 4.298 3.960 0.002 0.000 0.303 24 G HA3 0.337 4.298 3.960 0.002 0.000 0.303 24 G C -1.121 173.596 174.900 -0.306 0.000 1.481 24 G CA -0.727 43.869 45.100 -0.841 0.000 0.914 24 G HN 1.016 nan 8.290 nan 0.000 0.638 25 L N 0.692 121.827 121.223 -0.147 0.000 2.477 25 L HA 0.124 4.465 4.340 0.002 0.000 0.289 25 L C 0.883 177.736 176.870 -0.029 0.000 1.279 25 L CA 0.070 54.899 54.840 -0.018 0.000 0.825 25 L CB 0.089 42.168 42.059 0.033 0.000 1.085 25 L HN 0.798 nan 8.230 nan 0.000 0.548 26 D N 0.525 120.931 120.400 0.010 0.000 2.345 26 D HA 0.313 4.954 4.640 0.002 0.000 0.247 26 D C 0.504 176.801 176.300 -0.004 0.000 1.108 26 D CA 0.243 54.246 54.000 0.005 0.000 0.894 26 D CB 1.494 42.310 40.800 0.026 0.000 1.203 26 D HN 0.796 nan 8.370 nan 0.000 0.430 27 A N 0.786 123.597 122.820 -0.015 0.000 3.031 27 A HA -0.099 4.222 4.320 0.002 0.000 0.244 27 A C 1.388 178.959 177.584 -0.021 0.000 1.341 27 A CA 1.014 53.041 52.037 -0.017 0.000 0.943 27 A CB -2.030 16.965 19.000 -0.007 0.000 1.122 27 A HN 1.101 nan 8.150 nan 0.000 0.760 28 A N -1.205 121.595 122.820 -0.033 0.000 1.984 28 A HA 0.524 4.845 4.320 0.002 0.000 0.214 28 A C 2.383 179.943 177.584 -0.039 0.000 1.173 28 A CA 1.865 53.882 52.037 -0.034 0.000 0.673 28 A CB -0.224 18.740 19.000 -0.059 0.000 0.830 28 A HN 2.670 nan 8.150 nan 0.000 0.453 29 G N -0.795 107.976 108.800 -0.048 0.000 2.161 29 G HA2 -0.113 3.848 3.960 0.002 0.000 0.140 29 G HA3 -0.113 3.848 3.960 0.002 0.000 0.140 29 G C 0.607 175.470 174.900 -0.062 0.000 1.040 29 G CA 0.335 45.403 45.100 -0.054 0.000 0.735 29 G HN 0.406 nan 8.290 nan 0.000 0.496 30 K N -0.116 120.248 120.400 -0.060 0.000 2.057 30 K HA -0.008 4.313 4.320 0.002 0.000 0.206 30 K C 2.374 178.941 176.600 -0.054 0.000 1.050 30 K CA 1.730 57.981 56.287 -0.059 0.000 0.935 30 K CB -0.218 32.238 32.500 -0.073 0.000 0.715 30 K HN 0.261 nan 8.250 nan 0.000 0.439 31 T N 0.985 115.511 114.554 -0.047 0.000 2.857 31 T HA -0.088 4.263 4.350 0.002 0.000 0.266 31 T C 1.966 176.652 174.700 -0.023 0.000 1.048 31 T CA 1.551 63.630 62.100 -0.036 0.000 1.139 31 T CB -0.363 68.478 68.868 -0.045 0.000 0.874 31 T HN 0.239 nan 8.240 nan 0.000 0.455 32 T N 2.570 117.101 114.554 -0.039 0.000 2.652 32 T HA -0.041 4.310 4.350 0.002 0.000 0.267 32 T C 1.982 176.664 174.700 -0.030 0.000 1.039 32 T CA 1.134 63.220 62.100 -0.024 0.000 1.153 32 T CB -0.506 68.335 68.868 -0.046 0.000 0.863 32 T HN 0.320 nan 8.240 nan 0.000 0.428 33 I N 0.691 121.210 120.570 -0.085 0.000 2.163 33 I HA -0.170 4.001 4.170 0.002 0.000 0.243 33 I C 2.426 178.434 176.117 -0.183 0.000 1.085 33 I CA 1.289 62.499 61.300 -0.150 0.000 1.347 33 I CB -0.461 37.443 38.000 -0.160 0.000 1.044 33 I HN 0.192 nan 8.210 nan 0.000 0.408 34 L N -0.669 120.466 121.223 -0.146 0.000 2.042 34 L HA -0.287 4.054 4.340 0.002 0.000 0.210 34 L C 2.696 179.478 176.870 -0.147 0.000 1.076 34 L CA 1.648 56.372 54.840 -0.193 0.000 0.749 34 L CB -0.675 41.319 42.059 -0.107 0.000 0.893 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 Y N 0.731 120.932 120.300 -0.165 0.000 2.242 35 Y HA -0.224 4.327 4.550 0.002 0.000 0.291 35 Y C 2.603 178.421 175.900 -0.136 0.000 1.137 35 Y CA 1.416 59.439 58.100 -0.128 0.000 1.181 35 Y CB -0.002 38.405 38.460 -0.089 0.000 0.989 35 Y HN -0.045 nan 8.280 nan 0.000 0.527 36 K N 0.310 120.646 120.400 -0.107 0.000 2.152 36 K HA -0.151 4.170 4.320 0.002 0.000 0.206 36 K C 2.088 178.517 176.600 -0.285 0.000 1.048 36 K CA 1.176 57.367 56.287 -0.160 0.000 0.933 36 K CB -0.630 31.799 32.500 -0.118 0.000 0.721 36 K HN 0.424 nan 8.250 nan 0.000 0.447 37 L N 0.486 121.445 121.223 -0.440 0.000 2.083 37 L HA -0.147 4.194 4.340 0.002 0.000 0.209 37 L C 0.810 177.465 176.870 -0.358 0.000 1.083 37 L CA 0.963 55.425 54.840 -0.630 0.000 0.752 37 L CB -0.384 41.246 42.059 -0.715 0.000 0.899 37 L HN 0.255 nan 8.230 nan 0.000 0.433 38 K N -0.722 119.489 120.400 -0.315 0.000 3.117 38 K HA -0.201 4.120 4.320 0.002 0.000 0.269 38 K C 0.619 177.114 176.600 -0.176 0.000 1.098 38 K CA 0.025 56.172 56.287 -0.234 0.000 0.785 38 K CB -1.449 30.968 32.500 -0.138 0.000 1.242 38 K HN 0.272 nan 8.250 nan 0.000 0.491 39 L N -1.328 119.767 121.223 -0.214 0.000 2.556 39 L HA 0.222 4.563 4.340 0.002 0.000 0.226 39 L C 1.102 177.996 176.870 0.039 0.000 1.089 39 L CA 0.577 55.329 54.840 -0.147 0.000 0.864 39 L CB 0.830 42.716 42.059 -0.287 0.000 1.067 39 L HN 0.435 nan 8.230 nan 0.000 0.477 40 G N -0.605 108.186 108.800 -0.016 0.000 2.322 40 G HA2 0.259 4.220 3.960 0.002 0.000 0.295 40 G HA3 0.259 4.220 3.960 0.002 0.000 0.295 40 G C -1.699 173.202 174.900 0.003 0.000 1.369 40 G CA -0.890 44.228 45.100 0.030 0.000 0.821 40 G HN -0.009 nan 8.290 nan 0.000 0.536 41 E N -0.347 119.870 120.200 0.027 0.000 2.383 41 E HA 0.462 4.813 4.350 0.002 0.000 0.264 41 E C -0.007 176.620 176.600 0.044 0.000 1.050 41 E CA -0.244 56.179 56.400 0.038 0.000 0.896 41 E CB 1.505 31.230 29.700 0.041 0.000 0.982 41 E HN 0.400 nan 8.360 nan 0.000 0.424 42 I N 2.672 123.278 120.570 0.060 0.000 2.294 42 I HA 0.074 4.245 4.170 0.002 0.000 0.295 42 I C -0.782 175.357 176.117 0.036 0.000 1.098 42 I CA -0.638 60.691 61.300 0.049 0.000 1.277 42 I CB 0.280 38.316 38.000 0.061 0.000 1.434 42 I HN 0.235 nan 8.210 nan 0.000 0.498 43 V N 5.685 125.619 119.914 0.033 0.000 2.385 43 V HA 0.189 4.310 4.120 0.002 0.000 0.269 43 V C 0.583 176.683 176.094 0.010 0.000 1.043 43 V CA -0.356 61.958 62.300 0.023 0.000 0.906 43 V CB 1.197 33.038 31.823 0.030 0.000 0.995 43 V HN 0.644 nan 8.190 nan 0.000 0.467 44 T N 4.612 119.163 114.554 -0.004 0.000 2.856 44 T HA 0.550 4.901 4.350 0.002 0.000 0.292 44 T C 0.355 175.038 174.700 -0.028 0.000 0.980 44 T CA -0.292 61.793 62.100 -0.025 0.000 1.091 44 T CB 1.059 69.909 68.868 -0.031 0.000 0.936 44 T HN 0.935 nan 8.240 nan 0.000 0.503 45 T N -0.193 114.329 114.554 -0.053 0.000 2.887 45 T HA 0.758 5.109 4.350 0.002 0.000 0.292 45 T C -0.628 174.009 174.700 -0.106 0.000 1.087 45 T CA -0.968 61.102 62.100 -0.050 0.000 1.009 45 T CB 1.220 70.080 68.868 -0.015 0.000 1.203 45 T HN 0.467 nan 8.240 nan 0.000 0.518 46 I N 1.832 122.357 120.570 -0.075 0.000 2.583 46 I HA 0.277 4.448 4.170 0.002 0.000 0.276 46 I C -2.208 173.894 176.117 -0.025 0.000 1.089 46 I CA -2.117 59.127 61.300 -0.093 0.000 1.103 46 I CB 1.886 39.859 38.000 -0.045 0.000 1.209 46 I HN 0.490 nan 8.210 nan 0.000 0.484 47 P HA 0.011 nan 4.420 nan 0.000 0.227 47 P C 0.550 177.928 177.300 0.130 0.000 1.161 47 P CA 0.959 64.121 63.100 0.103 0.000 0.788 47 P CB 0.423 32.257 31.700 0.223 0.000 0.822 48 T N -1.958 112.695 114.554 0.165 0.000 2.792 48 T HA 0.389 4.740 4.350 0.002 0.000 0.303 48 T C -1.216 173.555 174.700 0.119 0.000 1.310 48 T CA -0.849 61.328 62.100 0.129 0.000 1.007 48 T CB 0.510 69.455 68.868 0.129 0.000 1.335 48 T HN -0.360 nan 8.240 nan 0.000 0.504 49 I N 2.914 123.528 120.570 0.073 0.000 2.919 49 I HA 0.316 4.487 4.170 0.002 0.000 0.299 49 I C 1.625 177.795 176.117 0.088 0.000 1.221 49 I CA 2.184 63.519 61.300 0.058 0.000 1.424 49 I CB 0.141 38.160 38.000 0.031 0.000 1.358 49 I HN 1.049 nan 8.210 nan 0.000 0.551 50 G N 5.629 114.480 108.800 0.084 0.000 2.176 50 G HA2 -0.291 3.670 3.960 0.002 0.000 0.253 50 G HA3 -0.291 3.670 3.960 0.002 0.000 0.253 50 G C 0.213 175.214 174.900 0.168 0.000 0.979 50 G CA 0.075 45.234 45.100 0.099 0.000 0.641 50 G HN 0.605 nan 8.290 nan 0.000 0.530 51 F N 3.071 123.020 119.950 -0.001 0.000 2.363 51 F HA 0.621 5.149 4.527 0.002 0.000 0.366 51 F C -0.297 175.488 175.800 -0.025 0.000 1.083 51 F CA -2.489 55.500 58.000 -0.019 0.000 1.176 51 F CB 0.115 39.093 39.000 -0.036 0.000 1.432 51 F HN -0.011 nan 8.300 nan 0.000 0.482 52 N N 3.892 122.442 118.700 -0.250 0.000 2.514 52 N HA 0.487 5.228 4.740 0.002 0.000 0.277 52 N C -1.043 174.206 175.510 -0.435 0.000 1.126 52 N CA -0.250 52.626 53.050 -0.289 0.000 0.978 52 N CB 2.165 40.596 38.487 -0.094 0.000 1.106 52 N HN 0.255 nan 8.380 nan 0.000 0.461 53 V N 1.399 121.083 119.914 -0.383 0.000 2.668 53 V HA 0.284 4.405 4.120 0.002 0.000 0.304 53 V C -0.350 175.673 176.094 -0.118 0.000 1.071 53 V CA -0.785 61.330 62.300 -0.308 0.000 0.894 53 V CB 1.971 33.518 31.823 -0.460 0.000 1.008 53 V HN 0.567 nan 8.190 nan 0.000 0.425 54 E N 2.110 122.286 120.200 -0.039 0.000 2.191 54 E HA 0.751 5.102 4.350 0.002 0.000 0.274 54 E C -0.964 175.652 176.600 0.027 0.000 0.948 54 E CA -0.635 55.760 56.400 -0.009 0.000 0.802 54 E CB 2.358 32.055 29.700 -0.006 0.000 1.137 54 E HN 0.628 nan 8.360 nan 0.000 0.397 55 T N 1.135 115.715 114.554 0.044 0.000 2.971 55 T HA 0.319 4.670 4.350 0.002 0.000 0.304 55 T C -1.008 173.746 174.700 0.090 0.000 1.038 55 T CA -0.602 61.547 62.100 0.082 0.000 1.007 55 T CB 1.380 70.300 68.868 0.086 0.000 1.055 55 T HN 0.139 nan 8.240 nan 0.000 0.451 56 V N 3.114 123.110 119.914 0.138 0.000 2.376 56 V HA 0.395 4.516 4.120 0.002 0.000 0.287 56 V C -0.163 176.061 176.094 0.216 0.000 1.015 56 V CA -0.878 61.505 62.300 0.137 0.000 0.834 56 V CB 1.425 33.287 31.823 0.064 0.000 1.001 56 V HN 0.803 nan 8.190 nan 0.000 0.428 57 E N 3.267 123.563 120.200 0.160 0.000 2.223 57 E HA 0.283 4.634 4.350 0.002 0.000 0.282 57 E C -1.162 175.567 176.600 0.216 0.000 1.046 57 E CA -0.185 56.310 56.400 0.159 0.000 0.857 57 E CB 0.818 30.568 29.700 0.083 0.000 1.055 57 E HN 0.573 nan 8.360 nan 0.000 0.409 58 Y N 4.548 124.935 120.300 0.144 0.000 2.478 58 Y HA 0.208 4.759 4.550 0.001 0.000 0.329 58 Y C 0.411 176.371 175.900 0.099 0.000 0.967 58 Y CA -0.777 57.407 58.100 0.139 0.000 1.255 58 Y CB -0.165 38.435 38.460 0.233 0.000 1.103 58 Y HN 0.578 nan 8.280 nan 0.000 0.497 59 K N 1.010 121.170 120.400 -0.400 0.000 2.331 59 K HA -0.399 3.922 4.320 0.002 0.000 0.159 59 K C 1.224 177.720 176.600 -0.172 0.000 0.830 59 K CA 2.436 58.462 56.287 -0.435 0.000 0.383 59 K CB -0.957 30.966 32.500 -0.962 0.000 0.742 59 K HN 0.806 nan 8.250 nan 0.000 0.782 60 N N 1.516 120.160 118.700 -0.093 0.000 2.353 60 N HA 0.014 4.755 4.740 0.002 0.000 0.185 60 N C 0.120 175.692 175.510 0.104 0.000 1.098 60 N CA 0.452 53.524 53.050 0.036 0.000 0.872 60 N CB 0.252 38.789 38.487 0.083 0.000 0.970 60 N HN 0.371 nan 8.380 nan 0.000 0.467 61 I N 2.285 122.963 120.570 0.181 0.000 2.312 61 I HA 0.088 4.259 4.170 0.002 0.000 0.291 61 I C -0.257 175.902 176.117 0.071 0.000 1.031 61 I CA -0.371 61.015 61.300 0.143 0.000 1.293 61 I CB 1.159 39.348 38.000 0.316 0.000 1.403 61 I HN 0.024 nan 8.210 nan 0.000 0.484 62 S N 6.273 121.946 115.700 -0.044 0.000 2.454 62 S HA 0.597 5.068 4.470 0.002 0.000 0.306 62 S C -0.654 173.840 174.600 -0.176 0.000 1.100 62 S CA -0.710 57.488 58.200 -0.004 0.000 1.087 62 S CB 1.070 64.299 63.200 0.048 0.000 1.019 62 S HN 0.237 nan 8.310 nan 0.000 0.480 63 F N 1.586 121.540 119.950 0.006 0.000 2.404 63 F HA 0.435 4.963 4.527 0.002 0.000 0.354 63 F C 0.808 176.595 175.800 -0.020 0.000 1.122 63 F CA -0.302 57.679 58.000 -0.030 0.000 1.080 63 F CB 1.471 40.424 39.000 -0.078 0.000 1.131 63 F HN 0.423 nan 8.300 nan 0.000 0.471 64 T N 3.833 118.435 114.554 0.079 0.000 2.792 64 T HA 0.650 5.001 4.350 0.002 0.000 0.280 64 T C -0.641 174.022 174.700 -0.061 0.000 0.990 64 T CA -0.616 61.505 62.100 0.035 0.000 0.960 64 T CB 1.466 70.361 68.868 0.045 0.000 0.939 64 T HN 0.214 nan 8.240 nan 0.000 0.439 65 V N 4.070 123.972 119.914 -0.020 0.000 2.735 65 V HA 0.868 4.989 4.120 0.002 0.000 0.310 65 V C -1.102 175.047 176.094 0.091 0.000 1.061 65 V CA -0.942 61.316 62.300 -0.070 0.000 0.913 65 V CB 1.617 33.415 31.823 -0.041 0.000 1.005 65 V HN 1.041 nan 8.190 nan 0.000 0.428 66 W N 1.744 122.950 121.300 -0.157 0.000 3.153 66 W HA 0.710 5.371 4.660 0.002 0.000 0.316 66 W C -1.620 174.834 176.519 -0.108 0.000 1.255 66 W CA -0.867 56.408 57.345 -0.118 0.000 1.192 66 W CB 0.601 30.049 29.460 -0.019 0.000 1.400 66 W HN 0.410 nan 8.180 nan 0.000 0.568 67 D N 1.993 122.580 120.400 0.312 0.000 2.255 67 D HA 0.432 5.073 4.640 0.002 0.000 0.249 67 D C 0.103 176.589 176.300 0.309 0.000 1.078 67 D CA -0.186 53.924 54.000 0.183 0.000 0.896 67 D CB 1.841 42.717 40.800 0.126 0.000 1.194 67 D HN 0.518 nan 8.370 nan 0.000 0.429 68 V N -1.992 118.031 119.914 0.182 0.000 3.019 68 V HA 0.903 5.024 4.120 0.002 0.000 0.317 68 V C 0.971 177.204 176.094 0.232 0.000 1.094 68 V CA -0.265 62.203 62.300 0.280 0.000 1.000 68 V CB 1.426 33.384 31.823 0.224 0.000 1.060 68 V HN 0.777 nan 8.190 nan 0.000 0.443 69 G N 0.527 109.490 108.800 0.271 0.000 2.184 69 G HA2 -0.010 3.951 3.960 0.002 0.000 0.206 69 G HA3 -0.010 3.951 3.960 0.002 0.000 0.206 69 G C 0.603 175.600 174.900 0.161 0.000 0.995 69 G CA -0.007 45.207 45.100 0.190 0.000 0.651 69 G HN 1.836 nan 8.290 nan 0.000 0.511 70 G N -0.497 108.419 108.800 0.195 0.000 2.630 70 G HA2 0.421 4.382 3.960 0.002 0.000 0.236 70 G HA3 0.421 4.382 3.960 0.002 0.000 0.236 70 G C -0.009 174.944 174.900 0.088 0.000 1.248 70 G CA 0.131 45.315 45.100 0.140 0.000 0.844 70 G HN 0.379 nan 8.290 nan 0.000 0.588 71 Q N 1.427 121.263 119.800 0.059 0.000 2.466 71 Q HA 0.288 4.629 4.340 0.002 0.000 0.242 71 Q C -0.388 175.622 176.000 0.016 0.000 1.046 71 Q CA -0.081 55.745 55.803 0.038 0.000 0.841 71 Q CB 0.740 29.500 28.738 0.036 0.000 1.193 71 Q HN 0.855 nan 8.270 nan 0.000 0.508 72 D N 2.435 122.859 120.400 0.039 0.000 10.093 72 D HA -0.250 4.391 4.640 0.002 0.000 0.316 72 D C -1.112 175.175 176.300 -0.022 0.000 2.832 72 D CA 0.765 54.778 54.000 0.021 0.000 2.528 72 D CB -0.148 40.655 40.800 0.005 0.000 1.079 72 D HN 0.582 nan 8.370 nan 0.000 0.829 73 K N 1.376 121.749 120.400 -0.045 0.000 2.778 73 K HA 0.173 4.494 4.320 0.002 0.000 0.410 73 K C -1.083 175.218 176.600 -0.497 0.000 1.395 73 K CA -0.378 55.783 56.287 -0.211 0.000 1.138 73 K CB 0.081 32.419 32.500 -0.271 0.000 1.438 73 K HN 0.578 nan 8.250 nan 0.000 0.442 74 I N 3.732 124.122 120.570 -0.300 0.000 2.301 74 I HA 0.359 4.530 4.170 0.002 0.000 0.292 74 I C -0.163 175.588 176.117 -0.610 0.000 1.046 74 I CA -0.322 60.698 61.300 -0.467 0.000 1.282 74 I CB 0.265 38.318 38.000 0.087 0.000 1.409 74 I HN 0.441 nan 8.210 nan 0.000 0.484 75 R N 9.185 128.940 120.500 -1.240 0.000 2.590 75 R HA 0.249 4.590 4.340 0.002 0.000 0.274 75 R C -1.519 174.506 176.300 -0.458 0.000 1.061 75 R CA -1.770 53.795 56.100 -0.893 0.000 1.081 75 R CB -0.056 29.488 30.300 -1.259 0.000 0.984 75 R HN 0.438 nan 8.270 nan 0.000 0.448 76 P HA -0.258 nan 4.420 nan 0.000 0.219 76 P C 0.957 178.201 177.300 -0.094 0.000 1.153 76 P CA 1.173 64.191 63.100 -0.137 0.000 0.865 76 P CB 0.197 31.827 31.700 -0.116 0.000 0.788 77 L N -2.013 119.129 121.223 -0.135 0.000 2.131 77 L HA 0.019 4.360 4.340 0.002 0.000 0.206 77 L C 2.177 179.161 176.870 0.190 0.000 1.087 77 L CA 1.395 56.248 54.840 0.022 0.000 0.767 77 L CB -1.310 40.763 42.059 0.024 0.000 0.917 77 L HN -0.141 nan 8.230 nan 0.000 0.441 78 W N 0.752 121.864 121.300 -0.313 0.000 2.318 78 W HA -0.192 4.469 4.660 0.001 0.000 0.313 78 W C 2.728 178.858 176.519 -0.649 0.000 1.221 78 W CA 1.477 58.553 57.345 -0.448 0.000 1.266 78 W CB -1.089 28.052 29.460 -0.533 0.000 1.150 78 W HN 0.154 nan 8.180 nan 0.000 0.496 79 R N -0.879 119.452 120.500 -0.282 0.000 2.193 79 R HA -0.155 4.186 4.340 0.002 0.000 0.229 79 R C 2.167 178.519 176.300 0.086 0.000 1.110 79 R CA 1.429 57.457 56.100 -0.121 0.000 0.988 79 R CB -0.925 29.442 30.300 0.113 0.000 0.871 79 R HN 0.411 nan 8.270 nan 0.000 0.458 80 H N -0.073 118.980 119.070 -0.027 0.000 2.395 80 H HA -0.108 4.449 4.556 0.002 0.000 0.299 80 H C 1.186 176.473 175.328 -0.068 0.000 1.070 80 H CA 1.313 57.324 56.048 -0.063 0.000 1.356 80 H CB 0.073 29.738 29.762 -0.161 0.000 1.401 80 H HN 0.198 nan 8.280 nan 0.000 0.524 81 Y N -0.064 120.120 120.300 -0.193 0.000 2.242 81 Y HA -0.164 4.386 4.550 0.001 0.000 0.291 81 Y C 2.292 178.284 175.900 0.154 0.000 1.137 81 Y CA 0.887 58.955 58.100 -0.054 0.000 1.181 81 Y CB -0.427 38.178 38.460 0.242 0.000 0.989 81 Y HN 0.191 nan 8.280 nan 0.000 0.527 82 F N 0.507 120.626 119.950 0.281 0.000 2.408 82 F HA -0.212 4.316 4.527 0.002 0.000 0.300 82 F C 2.072 177.936 175.800 0.107 0.000 1.090 82 F CA 0.817 58.935 58.000 0.198 0.000 1.427 82 F CB -1.084 38.044 39.000 0.213 0.000 1.070 82 F HN 0.249 nan 8.300 nan 0.000 0.549 83 Q N 0.000 119.946 119.800 0.242 0.000 2.119 83 Q HA -0.141 4.200 4.340 0.002 0.000 0.201 83 Q C 1.372 177.430 176.000 0.097 0.000 0.972 83 Q CA 1.443 57.331 55.803 0.141 0.000 0.847 83 Q CB -0.237 28.554 28.738 0.089 0.000 0.903 83 Q HN 0.440 nan 8.270 nan 0.000 0.433 84 N N -0.413 118.335 118.700 0.080 0.000 2.238 84 N HA 0.006 4.747 4.740 0.002 0.000 0.222 84 N C -0.658 174.889 175.510 0.061 0.000 1.133 84 N CA 0.028 53.113 53.050 0.058 0.000 0.854 84 N CB 0.440 38.950 38.487 0.037 0.000 1.041 84 N HN -0.150 nan 8.380 nan 0.000 0.510 85 T N 1.649 116.259 114.554 0.093 0.000 2.752 85 T HA 0.132 4.483 4.350 0.002 0.000 0.295 85 T C 0.924 175.642 174.700 0.030 0.000 0.923 85 T CA -0.174 61.966 62.100 0.066 0.000 1.112 85 T CB 1.668 70.601 68.868 0.108 0.000 0.884 85 T HN 0.067 nan 8.240 nan 0.000 0.525 86 Q N 2.076 121.880 119.800 0.006 0.000 2.287 86 Q HA 0.221 4.562 4.340 0.002 0.000 0.201 86 Q C 1.267 177.262 176.000 -0.009 0.000 0.946 86 Q CA 0.534 56.335 55.803 -0.004 0.000 0.868 86 Q CB 0.067 28.798 28.738 -0.011 0.000 0.967 86 Q HN 0.770 nan 8.270 nan 0.000 0.516 87 G N 0.554 109.349 108.800 -0.009 0.000 2.454 87 G HA2 0.567 4.528 3.960 0.002 0.000 0.329 87 G HA3 0.567 4.528 3.960 0.002 0.000 0.329 87 G C -1.611 173.293 174.900 0.005 0.000 1.177 87 G CA -0.344 44.763 45.100 0.012 0.000 0.951 87 G HN 0.089 nan 8.290 nan 0.000 0.485 88 L N 1.260 122.500 121.223 0.029 0.000 2.441 88 L HA 0.610 4.951 4.340 0.002 0.000 0.270 88 L C -0.973 175.919 176.870 0.036 0.000 0.973 88 L CA -0.600 54.244 54.840 0.005 0.000 0.842 88 L CB 1.465 43.517 42.059 -0.012 0.000 1.239 88 L HN 0.447 nan 8.230 nan 0.000 0.406 89 I N 4.694 125.272 120.570 0.015 0.000 2.336 89 I HA 0.350 4.521 4.170 0.002 0.000 0.292 89 I C -0.978 175.159 176.117 0.033 0.000 0.991 89 I CA -0.393 60.915 61.300 0.014 0.000 1.227 89 I CB 1.277 39.293 38.000 0.027 0.000 1.366 89 I HN 0.528 nan 8.210 nan 0.000 0.466 90 F N 6.617 126.528 119.950 -0.066 0.000 2.458 90 F HA 0.603 5.131 4.527 0.002 0.000 0.336 90 F C -0.552 175.254 175.800 0.009 0.000 1.114 90 F CA -0.567 57.401 58.000 -0.053 0.000 0.987 90 F CB 1.524 40.479 39.000 -0.075 0.000 1.130 90 F HN 0.045 nan 8.300 nan 0.000 0.458 91 V N 6.404 126.240 119.914 -0.130 0.000 2.448 91 V HA 0.525 4.646 4.120 0.002 0.000 0.295 91 V C -0.811 175.296 176.094 0.021 0.000 1.025 91 V CA -0.838 61.484 62.300 0.037 0.000 0.859 91 V CB 1.503 33.328 31.823 0.003 0.000 0.988 91 V HN 0.526 nan 8.190 nan 0.000 0.431 92 V N 3.103 123.089 119.914 0.120 0.000 2.495 92 V HA 0.382 4.503 4.120 0.002 0.000 0.298 92 V C -0.305 175.826 176.094 0.060 0.000 1.031 92 V CA -0.621 61.750 62.300 0.117 0.000 0.871 92 V CB 2.054 33.968 31.823 0.151 0.000 0.988 92 V HN 0.905 nan 8.190 nan 0.000 0.432 93 D N 3.015 123.439 120.400 0.039 0.000 2.359 93 D HA 0.120 4.761 4.640 0.002 0.000 0.250 93 D C 1.188 177.502 176.300 0.024 0.000 1.264 93 D CA 0.284 54.297 54.000 0.021 0.000 0.911 93 D CB 1.348 42.156 40.800 0.012 0.000 1.056 93 D HN 0.488 nan 8.370 nan 0.000 0.499 94 S N 3.280 118.992 115.700 0.020 0.000 2.442 94 S HA -0.152 4.319 4.470 0.002 0.000 0.236 94 S C 1.552 176.159 174.600 0.011 0.000 1.007 94 S CA 0.372 58.582 58.200 0.016 0.000 0.965 94 S CB -0.014 63.193 63.200 0.012 0.000 0.773 94 S HN 0.512 nan 8.310 nan 0.000 0.504 95 N N 1.576 120.281 118.700 0.008 0.000 2.412 95 N HA -0.018 4.723 4.740 0.002 0.000 0.184 95 N C -0.399 175.116 175.510 0.008 0.000 1.101 95 N CA 0.291 53.345 53.050 0.006 0.000 0.881 95 N CB -0.003 38.485 38.487 0.003 0.000 0.969 95 N HN 0.142 nan 8.380 nan 0.000 0.459 96 D N 0.459 120.866 120.400 0.012 0.000 2.500 96 D HA 0.160 4.801 4.640 0.002 0.000 0.219 96 D C 0.654 176.964 176.300 0.017 0.000 1.137 96 D CA -0.179 53.830 54.000 0.015 0.000 0.946 96 D CB 0.292 41.104 40.800 0.019 0.000 1.022 96 D HN 0.206 nan 8.370 nan 0.000 0.518 97 R N 1.721 122.229 120.500 0.013 0.000 2.200 97 R HA 0.053 4.394 4.340 0.002 0.000 0.208 97 R C 1.300 177.608 176.300 0.013 0.000 1.033 97 R CA 0.470 56.577 56.100 0.011 0.000 1.000 97 R CB 0.461 30.766 30.300 0.008 0.000 0.906 97 R HN 0.366 nan 8.270 nan 0.000 0.462 98 E N 0.857 121.066 120.200 0.015 0.000 2.285 98 E HA -0.045 4.306 4.350 0.002 0.000 0.194 98 E C 1.103 177.716 176.600 0.021 0.000 0.997 98 E CA 0.629 57.038 56.400 0.016 0.000 0.845 98 E CB 0.242 29.951 29.700 0.015 0.000 0.782 98 E HN 0.245 nan 8.360 nan 0.000 0.491 99 R N 0.105 120.621 120.500 0.026 0.000 2.565 99 R HA 0.123 4.464 4.340 0.002 0.000 0.347 99 R C 1.599 177.925 176.300 0.044 0.000 1.010 99 R CA -0.065 56.057 56.100 0.037 0.000 1.126 99 R CB 0.821 31.146 30.300 0.042 0.000 1.331 99 R HN -0.035 nan 8.270 nan 0.000 0.552 100 V N 0.984 120.918 119.914 0.033 0.000 2.719 100 V HA -0.150 3.971 4.120 0.002 0.000 0.252 100 V C 1.283 177.388 176.094 0.018 0.000 1.065 100 V CA 1.656 63.975 62.300 0.031 0.000 1.086 100 V CB -0.095 31.738 31.823 0.016 0.000 0.700 100 V HN 0.354 nan 8.190 nan 0.000 0.467 101 N N 0.365 119.072 118.700 0.013 0.000 2.106 101 N HA -0.208 4.533 4.740 0.002 0.000 0.188 101 N C 1.840 177.359 175.510 0.014 0.000 1.029 101 N CA 1.757 54.808 53.050 0.002 0.000 0.848 101 N CB -0.382 38.108 38.487 0.004 0.000 1.007 101 N HN 0.682 nan 8.380 nan 0.000 0.423 102 E N 1.224 121.445 120.200 0.035 0.000 2.118 102 E HA -0.152 4.199 4.350 0.002 0.000 0.195 102 E C 1.796 178.450 176.600 0.090 0.000 0.992 102 E CA 1.049 57.484 56.400 0.058 0.000 0.804 102 E CB 0.000 29.739 29.700 0.064 0.000 0.741 102 E HN 0.326 nan 8.360 nan 0.000 0.458 103 A N 1.499 124.379 122.820 0.099 0.000 1.972 103 A HA -0.194 4.127 4.320 0.002 0.000 0.219 103 A C 2.185 179.782 177.584 0.022 0.000 1.169 103 A CA 1.413 53.552 52.037 0.170 0.000 0.635 103 A CB -0.517 18.595 19.000 0.187 0.000 0.810 103 A HN 0.203 nan 8.150 nan 0.000 0.446 104 R N 0.241 120.717 120.500 -0.040 0.000 2.062 104 R HA -0.160 4.181 4.340 0.002 0.000 0.231 104 R C 2.017 178.254 176.300 -0.105 0.000 1.136 104 R CA 1.788 57.813 56.100 -0.124 0.000 0.948 104 R CB -0.337 29.908 30.300 -0.092 0.000 0.845 104 R HN 0.734 nan 8.270 nan 0.000 0.430 105 E N 0.311 120.494 120.200 -0.028 0.000 2.077 105 E HA -0.185 4.166 4.350 0.002 0.000 0.193 105 E C 1.903 178.526 176.600 0.039 0.000 0.989 105 E CA 0.874 57.275 56.400 0.002 0.000 0.800 105 E CB -0.136 29.581 29.700 0.028 0.000 0.746 105 E HN 0.330 nan 8.360 nan 0.000 0.452 106 E N 0.934 121.192 120.200 0.096 0.000 2.085 106 E HA -0.182 4.169 4.350 0.002 0.000 0.194 106 E C 2.188 178.886 176.600 0.163 0.000 0.994 106 E CA 0.775 57.295 56.400 0.199 0.000 0.801 106 E CB -0.220 29.669 29.700 0.315 0.000 0.743 106 E HN 0.246 nan 8.360 nan 0.000 0.453 107 L N -0.113 121.067 121.223 -0.071 0.000 2.179 107 L HA -0.063 4.278 4.340 0.002 0.000 0.208 107 L C 2.091 178.850 176.870 -0.184 0.000 1.096 107 L CA 1.153 55.792 54.840 -0.336 0.000 0.779 107 L CB -0.200 41.199 42.059 -1.100 0.000 0.922 107 L HN -0.017 nan 8.230 nan 0.000 0.443 108 M N -0.407 119.113 119.600 -0.135 0.000 2.132 108 M HA -0.138 4.343 4.480 0.002 0.000 0.263 108 M C 2.466 178.756 176.300 -0.018 0.000 1.065 108 M CA 1.517 56.766 55.300 -0.085 0.000 1.122 108 M CB -1.129 31.430 32.600 -0.069 0.000 1.365 108 M HN 0.228 nan 8.290 nan 0.000 0.411 109 R N -0.547 119.973 120.500 0.034 0.000 2.103 109 R HA -0.120 4.221 4.340 0.002 0.000 0.242 109 R C 2.252 178.627 176.300 0.124 0.000 1.142 109 R CA 1.553 57.710 56.100 0.096 0.000 0.960 109 R CB -0.176 30.217 30.300 0.154 0.000 0.858 109 R HN 0.346 nan 8.270 nan 0.000 0.439 110 M N -0.101 119.571 119.600 0.121 0.000 2.200 110 M HA -0.115 4.366 4.480 0.002 0.000 0.265 110 M C 2.021 178.297 176.300 -0.041 0.000 1.066 110 M CA 1.409 56.771 55.300 0.103 0.000 1.127 110 M CB -0.221 32.445 32.600 0.111 0.000 1.379 110 M HN 0.181 nan 8.290 nan 0.000 0.420 111 L N -0.238 120.958 121.223 -0.045 0.000 2.478 111 L HA 0.027 4.368 4.340 0.002 0.000 0.223 111 L C 2.341 179.190 176.870 -0.036 0.000 1.140 111 L CA 0.010 54.810 54.840 -0.066 0.000 0.842 111 L CB -0.584 41.432 42.059 -0.072 0.000 0.953 111 L HN 0.194 nan 8.230 nan 0.000 0.452 112 A N -1.027 121.790 122.820 -0.007 0.000 2.235 112 A HA 0.013 4.334 4.320 0.002 0.000 0.208 112 A C 0.594 178.195 177.584 0.029 0.000 1.172 112 A CA 0.392 52.438 52.037 0.015 0.000 0.786 112 A CB -0.248 18.771 19.000 0.032 0.000 0.804 112 A HN 0.122 nan 8.150 nan 0.000 0.479 113 E N 0.423 120.627 120.200 0.008 0.000 2.167 113 E HA 0.210 4.561 4.350 0.002 0.000 0.284 113 E C -0.450 176.157 176.600 0.011 0.000 1.016 113 E CA -0.281 56.141 56.400 0.038 0.000 0.817 113 E CB 1.106 30.808 29.700 0.004 0.000 1.080 113 E HN 0.261 nan 8.360 nan 0.000 0.397 114 D N 1.757 122.190 120.400 0.055 0.000 2.309 114 D HA -0.126 4.515 4.640 0.002 0.000 0.212 114 D C 1.058 177.386 176.300 0.047 0.000 0.968 114 D CA 0.845 54.870 54.000 0.041 0.000 0.882 114 D CB 0.451 41.280 40.800 0.049 0.000 0.918 114 D HN 0.332 nan 8.370 nan 0.000 0.503 115 E N -0.230 120.019 120.200 0.082 0.000 2.285 115 E HA 0.001 4.352 4.350 0.002 0.000 0.194 115 E C 1.699 178.309 176.600 0.017 0.000 0.997 115 E CA 0.401 56.865 56.400 0.106 0.000 0.845 115 E CB 0.206 30.068 29.700 0.270 0.000 0.782 115 E HN 0.413 nan 8.360 nan 0.000 0.491 116 L N 0.160 121.325 121.223 -0.097 0.000 2.640 116 L HA 0.152 4.493 4.340 0.002 0.000 0.230 116 L C 2.039 178.866 176.870 -0.071 0.000 1.123 116 L CA -0.183 54.562 54.840 -0.158 0.000 0.900 116 L CB 0.076 41.920 42.059 -0.359 0.000 1.146 116 L HN -0.121 nan 8.230 nan 0.000 0.484 117 R N 1.462 121.944 120.500 -0.031 0.000 2.170 117 R HA -0.182 4.159 4.340 0.002 0.000 0.242 117 R C 0.985 177.295 176.300 0.017 0.000 1.145 117 R CA 1.716 57.814 56.100 -0.003 0.000 0.984 117 R CB -0.343 29.957 30.300 0.001 0.000 0.869 117 R HN 0.593 nan 8.270 nan 0.000 0.455 118 D N -1.351 119.056 120.400 0.012 0.000 2.369 118 D HA 0.120 4.761 4.640 0.002 0.000 0.211 118 D C -0.037 176.273 176.300 0.017 0.000 1.077 118 D CA -0.150 53.863 54.000 0.021 0.000 0.842 118 D CB 0.218 41.027 40.800 0.016 0.000 0.947 118 D HN 0.019 nan 8.370 nan 0.000 0.509 119 A N 0.694 123.519 122.820 0.009 0.000 2.328 119 A HA 0.495 4.816 4.320 0.002 0.000 0.284 119 A C 0.118 177.725 177.584 0.040 0.000 1.160 119 A CA -0.704 51.338 52.037 0.007 0.000 0.818 119 A CB 0.780 19.768 19.000 -0.020 0.000 1.087 119 A HN 0.098 nan 8.150 nan 0.000 0.504 120 V N 3.567 123.507 119.914 0.043 0.000 2.479 120 V HA 0.121 4.242 4.120 0.002 0.000 0.281 120 V C 0.168 176.372 176.094 0.183 0.000 1.031 120 V CA 0.007 62.369 62.300 0.104 0.000 1.038 120 V CB 0.514 32.338 31.823 0.001 0.000 0.981 120 V HN 0.731 nan 8.190 nan 0.000 0.478 121 L N 7.169 128.552 121.223 0.266 0.000 2.272 121 L HA 0.635 4.976 4.340 0.002 0.000 0.289 121 L C -0.690 176.336 176.870 0.259 0.000 1.032 121 L CA -0.203 54.762 54.840 0.209 0.000 0.810 121 L CB 1.323 43.455 42.059 0.121 0.000 1.205 121 L HN 0.630 nan 8.230 nan 0.000 0.422 122 L N 6.850 128.158 121.223 0.142 0.000 2.316 122 L HA 0.551 4.892 4.340 0.002 0.000 0.280 122 L C -1.128 175.675 176.870 -0.112 0.000 1.006 122 L CA -0.318 54.508 54.840 -0.024 0.000 0.836 122 L CB 1.610 43.647 42.059 -0.036 0.000 1.221 122 L HN 0.385 nan 8.230 nan 0.000 0.418 123 V N 5.921 125.776 119.914 -0.098 0.000 2.408 123 V HA 0.288 4.409 4.120 0.002 0.000 0.267 123 V C -0.151 175.945 176.094 0.003 0.000 1.047 123 V CA -0.125 62.157 62.300 -0.031 0.000 0.937 123 V CB 0.353 32.139 31.823 -0.061 0.000 0.999 123 V HN 0.494 nan 8.190 nan 0.000 0.472 124 F N 3.539 123.524 119.950 0.058 0.000 2.404 124 F HA 0.550 5.079 4.527 0.003 0.000 0.358 124 F C 0.777 176.590 175.800 0.023 0.000 1.120 124 F CA -1.064 56.958 58.000 0.036 0.000 1.144 124 F CB 1.191 40.215 39.000 0.039 0.000 1.133 124 F HN 0.528 nan 8.300 nan 0.000 0.495 125 A N 4.417 127.359 122.820 0.202 0.000 2.650 125 A HA 0.338 4.659 4.320 0.002 0.000 0.320 125 A C 0.156 177.778 177.584 0.064 0.000 1.466 125 A CA -0.457 51.639 52.037 0.099 0.000 1.099 125 A CB -0.610 18.418 19.000 0.046 0.000 1.136 125 A HN 0.695 nan 8.150 nan 0.000 0.532 126 N N 1.227 119.956 118.700 0.049 0.000 2.476 126 N HA 0.320 5.061 4.740 0.002 0.000 0.275 126 N C -0.086 175.420 175.510 -0.007 0.000 1.190 126 N CA -0.135 52.912 53.050 -0.005 0.000 0.977 126 N CB 0.331 38.803 38.487 -0.024 0.000 1.200 126 N HN 0.484 nan 8.380 nan 0.000 0.515 127 K N 0.138 120.523 120.400 -0.024 0.000 3.200 127 K HA -0.151 4.170 4.320 0.002 0.000 0.272 127 K C -0.462 176.133 176.600 -0.009 0.000 1.150 127 K CA 0.172 56.449 56.287 -0.017 0.000 0.801 127 K CB -1.112 31.381 32.500 -0.011 0.000 1.269 127 K HN 0.635 nan 8.250 nan 0.000 0.500 128 Q N 0.367 120.162 119.800 -0.009 0.000 2.373 128 Q HA -0.046 4.295 4.340 0.002 0.000 0.206 128 Q C 0.741 176.739 176.000 -0.004 0.000 0.942 128 Q CA 1.403 57.204 55.803 -0.003 0.000 0.953 128 Q CB 0.065 28.803 28.738 0.000 0.000 1.022 128 Q HN 0.660 nan 8.270 nan 0.000 0.502 129 D N -1.801 118.595 120.400 -0.007 0.000 2.369 129 D HA 0.071 4.712 4.640 0.002 0.000 0.211 129 D C 0.186 176.484 176.300 -0.004 0.000 1.077 129 D CA -0.054 53.943 54.000 -0.005 0.000 0.842 129 D CB 0.241 41.036 40.800 -0.008 0.000 0.947 129 D HN 0.027 nan 8.370 nan 0.000 0.509 130 L N 0.594 121.815 121.223 -0.004 0.000 2.334 130 L HA 0.348 4.689 4.340 0.002 0.000 0.277 130 L C -1.395 175.474 176.870 -0.001 0.000 1.075 130 L CA -2.004 52.834 54.840 -0.003 0.000 0.804 130 L CB 1.366 43.423 42.059 -0.003 0.000 1.174 130 L HN -0.254 nan 8.230 nan 0.000 0.438 131 P HA -0.117 nan 4.420 nan 0.000 0.216 131 P C 0.453 177.754 177.300 0.001 0.000 1.150 131 P CA 1.375 64.475 63.100 -0.000 0.000 0.837 131 P CB 0.131 31.831 31.700 -0.000 0.000 0.786 132 N N -0.920 117.781 118.700 0.001 0.000 2.370 132 N HA 0.195 4.936 4.740 0.002 0.000 0.198 132 N C 0.132 175.644 175.510 0.002 0.000 1.156 132 N CA -0.330 52.721 53.050 0.002 0.000 0.839 132 N CB -0.086 38.402 38.487 0.002 0.000 0.989 132 N HN 0.089 nan 8.380 nan 0.000 0.468 133 A N 0.855 123.676 122.820 0.002 0.000 2.450 133 A HA 0.214 4.535 4.320 0.002 0.000 0.255 133 A C 0.429 178.014 177.584 0.003 0.000 1.096 133 A CA -0.240 51.798 52.037 0.003 0.000 0.778 133 A CB 0.085 19.087 19.000 0.002 0.000 1.031 133 A HN 0.227 nan 8.150 nan 0.000 0.494 134 M N 3.067 122.669 119.600 0.003 0.000 2.238 134 M HA 0.060 4.541 4.480 0.002 0.000 0.350 134 M C 0.578 176.878 176.300 0.001 0.000 1.321 134 M CA -0.147 55.154 55.300 0.001 0.000 1.097 134 M CB 0.019 32.619 32.600 0.000 0.000 1.713 134 M HN 0.900 nan 8.290 nan 0.000 0.455 135 N N 2.408 121.107 118.700 -0.001 0.000 2.347 135 N HA 0.355 5.096 4.740 0.002 0.000 0.253 135 N C 0.723 176.229 175.510 -0.008 0.000 1.274 135 N CA -0.153 52.896 53.050 -0.002 0.000 0.941 135 N CB 0.378 38.864 38.487 -0.001 0.000 1.200 135 N HN 0.666 nan 8.380 nan 0.000 0.514 136 A N -0.496 122.317 122.820 -0.012 0.000 2.024 136 A HA -0.083 4.238 4.320 0.002 0.000 0.220 136 A C 2.102 179.672 177.584 -0.023 0.000 1.164 136 A CA 1.908 53.930 52.037 -0.026 0.000 0.643 136 A CB -1.481 17.495 19.000 -0.041 0.000 0.806 136 A HN 0.843 nan 8.150 nan 0.000 0.451 137 A N -0.592 122.224 122.820 -0.006 0.000 1.874 137 A HA -0.077 4.244 4.320 0.002 0.000 0.214 137 A C 1.998 179.586 177.584 0.007 0.000 1.189 137 A CA 1.532 53.576 52.037 0.011 0.000 0.615 137 A CB -0.462 18.550 19.000 0.019 0.000 0.830 137 A HN 0.604 nan 8.150 nan 0.000 0.443 138 E N -0.247 119.953 120.200 -0.001 0.000 2.077 138 E HA -0.165 4.186 4.350 0.002 0.000 0.193 138 E C 1.855 178.441 176.600 -0.022 0.000 0.989 138 E CA 1.198 57.595 56.400 -0.005 0.000 0.800 138 E CB -0.117 29.581 29.700 -0.004 0.000 0.746 138 E HN 0.497 nan 8.360 nan 0.000 0.452 139 I N 1.044 121.595 120.570 -0.031 0.000 2.099 139 I HA -0.265 3.906 4.170 0.002 0.000 0.239 139 I C 2.388 178.445 176.117 -0.101 0.000 1.066 139 I CA 1.568 62.836 61.300 -0.053 0.000 1.324 139 I CB -1.647 36.326 38.000 -0.045 0.000 1.037 139 I HN 0.191 nan 8.210 nan 0.000 0.401 140 T N 0.662 115.146 114.554 -0.118 0.000 2.751 140 T HA -0.247 4.104 4.350 0.002 0.000 0.268 140 T C 1.640 176.245 174.700 -0.158 0.000 1.045 140 T CA 1.750 63.732 62.100 -0.197 0.000 1.142 140 T CB -0.296 68.493 68.868 -0.132 0.000 0.851 140 T HN 0.369 nan 8.240 nan 0.000 0.474 141 D N 0.539 120.900 120.400 -0.065 0.000 2.087 141 D HA -0.046 4.595 4.640 0.002 0.000 0.201 141 D C 2.149 178.415 176.300 -0.057 0.000 0.980 141 D CA 0.920 54.903 54.000 -0.029 0.000 0.849 141 D CB 0.054 40.855 40.800 0.000 0.000 1.001 141 D HN 0.280 nan 8.370 nan 0.000 0.452 142 K N 0.680 121.048 120.400 -0.054 0.000 2.360 142 K HA -0.053 4.268 4.320 0.002 0.000 0.201 142 K C 2.088 178.639 176.600 -0.082 0.000 1.046 142 K CA 0.313 56.569 56.287 -0.052 0.000 0.945 142 K CB 0.086 32.566 32.500 -0.034 0.000 0.750 142 K HN 0.305 nan 8.250 nan 0.000 0.464 143 L N -0.297 120.848 121.223 -0.129 0.000 2.463 143 L HA 0.115 4.456 4.340 0.002 0.000 0.219 143 L C 0.819 177.561 176.870 -0.213 0.000 1.088 143 L CA 0.284 55.012 54.840 -0.188 0.000 0.849 143 L CB -0.182 41.725 42.059 -0.254 0.000 1.012 143 L HN 0.288 nan 8.230 nan 0.000 0.468 144 G N 1.135 109.820 108.800 -0.193 0.000 2.324 144 G HA2 -0.245 3.716 3.960 0.002 0.000 0.292 144 G HA3 -0.245 3.716 3.960 0.002 0.000 0.292 144 G C 0.405 175.132 174.900 -0.288 0.000 1.079 144 G CA -0.183 44.815 45.100 -0.169 0.000 1.026 144 G HN 0.107 nan 8.290 nan 0.000 0.506 145 L N -0.558 120.363 121.223 -0.504 0.000 2.465 145 L HA 0.144 4.485 4.340 0.002 0.000 0.224 145 L C 2.202 178.684 176.870 -0.647 0.000 1.145 145 L CA 1.807 56.085 54.840 -0.937 0.000 0.834 145 L CB -0.804 40.295 42.059 -1.600 0.000 0.944 145 L HN 0.665 nan 8.230 nan 0.000 0.451 146 H N -2.103 116.912 119.070 -0.093 0.000 2.465 146 H HA -0.009 4.547 4.556 0.001 0.000 0.289 146 H C 2.278 177.668 175.328 0.103 0.000 1.022 146 H CA 0.852 56.993 56.048 0.155 0.000 1.340 146 H CB 0.372 30.213 29.762 0.131 0.000 1.437 146 H HN 0.348 nan 8.280 nan 0.000 0.539 147 S N 0.592 116.363 115.700 0.118 0.000 2.500 147 S HA -0.092 4.379 4.470 0.002 0.000 0.239 147 S C 0.793 175.429 174.600 0.061 0.000 0.989 147 S CA 0.223 58.465 58.200 0.068 0.000 0.951 147 S CB -0.368 62.840 63.200 0.014 0.000 0.759 147 S HN 0.084 nan 8.310 nan 0.000 0.523 148 L N 3.020 124.274 121.223 0.052 0.000 2.515 148 L HA 0.422 4.763 4.340 0.002 0.000 0.281 148 L C 0.452 177.426 176.870 0.173 0.000 1.131 148 L CA 0.338 55.215 54.840 0.062 0.000 0.905 148 L CB -0.043 41.971 42.059 -0.075 0.000 1.246 148 L HN 0.121 nan 8.230 nan 0.000 0.463 149 R N 1.675 122.252 120.500 0.128 0.000 2.532 149 R HA 0.333 4.674 4.340 0.002 0.000 0.272 149 R C 0.300 176.695 176.300 0.159 0.000 1.032 149 R CA -0.533 55.644 56.100 0.129 0.000 1.089 149 R CB 0.221 30.591 30.300 0.117 0.000 1.098 149 R HN 0.451 nan 8.270 nan 0.000 0.526 150 H N 0.207 119.329 119.070 0.088 0.000 2.626 150 H HA -0.226 4.330 4.556 -0.001 0.000 0.317 150 H C -0.632 174.747 175.328 0.084 0.000 1.140 150 H CA 1.324 57.413 56.048 0.070 0.000 1.134 150 H CB -0.357 29.432 29.762 0.045 0.000 1.486 150 H HN 0.344 nan 8.280 nan 0.000 0.417 151 R N 0.785 121.380 120.500 0.158 0.000 2.584 151 R HA 0.255 4.596 4.340 0.002 0.000 0.276 151 R C -0.973 175.474 176.300 0.245 0.000 1.046 151 R CA -0.655 55.562 56.100 0.194 0.000 0.906 151 R CB 1.281 31.697 30.300 0.194 0.000 1.215 151 R HN 0.296 nan 8.270 nan 0.000 0.449 152 N N 5.609 124.438 118.700 0.214 0.000 2.406 152 N HA 0.212 4.953 4.740 0.002 0.000 0.251 152 N C -1.173 174.630 175.510 0.488 0.000 1.069 152 N CA -0.506 52.692 53.050 0.246 0.000 0.947 152 N CB 0.629 39.193 38.487 0.128 0.000 1.111 152 N HN 0.501 nan 8.380 nan 0.000 0.497 153 W N 4.044 125.504 121.300 0.267 0.000 2.975 153 W HA 0.529 5.190 4.660 0.002 0.000 0.342 153 W C -2.216 174.313 176.519 0.016 0.000 1.168 153 W CA -0.994 56.447 57.345 0.161 0.000 1.141 153 W CB 0.799 30.270 29.460 0.018 0.000 1.445 153 W HN 0.339 nan 8.180 nan 0.000 0.560 154 Y N 2.476 122.755 120.300 -0.034 0.000 2.436 154 Y HA 0.518 5.068 4.550 0.001 0.000 0.327 154 Y C -1.678 174.082 175.900 -0.233 0.000 1.138 154 Y CA -1.417 56.369 58.100 -0.524 0.000 1.042 154 Y CB 1.716 39.065 38.460 -1.853 0.000 1.302 154 Y HN 0.530 nan 8.280 nan 0.000 0.439 155 I N 5.656 126.012 120.570 -0.356 0.000 2.404 155 I HA 0.515 4.686 4.170 0.002 0.000 0.293 155 I C -1.476 174.393 176.117 -0.414 0.000 0.992 155 I CA -0.544 60.594 61.300 -0.269 0.000 1.149 155 I CB 1.253 39.179 38.000 -0.123 0.000 1.315 155 I HN 0.752 nan 8.210 nan 0.000 0.446 156 Q N 6.522 126.234 119.800 -0.147 0.000 2.303 156 Q HA 0.590 4.931 4.340 0.002 0.000 0.267 156 Q C -1.193 174.897 176.000 0.150 0.000 1.011 156 Q CA -0.511 55.295 55.803 0.005 0.000 0.740 156 Q CB 1.913 30.785 28.738 0.225 0.000 1.250 156 Q HN 0.766 nan 8.270 nan 0.000 0.458 157 A N 3.258 126.115 122.820 0.061 0.000 2.488 157 A HA 0.586 4.907 4.320 0.002 0.000 0.249 157 A C 0.062 177.685 177.584 0.064 0.000 1.083 157 A CA 0.607 52.679 52.037 0.058 0.000 0.768 157 A CB -0.037 18.975 19.000 0.020 0.000 1.017 157 A HN 0.844 nan 8.150 nan 0.000 0.496 158 T N -1.538 113.027 114.554 0.018 0.000 2.865 158 T HA 0.556 4.907 4.350 0.002 0.000 0.294 158 T C -0.724 173.940 174.700 -0.060 0.000 1.119 158 T CA -0.627 61.437 62.100 -0.059 0.000 1.007 158 T CB 1.368 70.078 68.868 -0.263 0.000 1.225 158 T HN 1.343 nan 8.240 nan 0.000 0.515 159 C N 1.600 120.857 119.300 -0.071 0.000 2.407 159 C HA 0.795 5.256 4.460 0.002 0.000 0.328 159 C C 1.697 176.640 174.990 -0.078 0.000 1.137 159 C CA 0.081 59.064 59.018 -0.058 0.000 1.390 159 C CB -0.658 27.065 27.740 -0.028 0.000 1.989 159 C HN 1.158 nan 8.230 nan 0.000 0.432 160 A N 3.673 126.433 122.820 -0.100 0.000 1.933 160 A HA -0.106 4.215 4.320 0.002 0.000 0.218 160 A C 2.169 179.717 177.584 -0.059 0.000 1.175 160 A CA 2.619 54.588 52.037 -0.112 0.000 0.628 160 A CB -0.787 18.145 19.000 -0.113 0.000 0.814 160 A HN 1.204 nan 8.150 nan 0.000 0.444 161 T N -1.928 112.603 114.554 -0.038 0.000 2.951 161 T HA -0.078 4.273 4.350 0.002 0.000 0.268 161 T C 1.804 176.502 174.700 -0.003 0.000 1.073 161 T CA 1.640 63.731 62.100 -0.015 0.000 1.134 161 T CB -0.500 68.359 68.868 -0.015 0.000 0.884 161 T HN 0.630 nan 8.240 nan 0.000 0.479 162 S N 0.305 116.002 115.700 -0.006 0.000 2.517 162 S HA 0.470 4.941 4.470 0.002 0.000 0.214 162 S C 1.917 176.526 174.600 0.015 0.000 0.991 162 S CA 0.260 58.462 58.200 0.004 0.000 0.906 162 S CB -0.317 62.883 63.200 0.001 0.000 0.789 162 S HN 1.135 nan 8.310 nan 0.000 0.513 163 G N 1.341 110.145 108.800 0.008 0.000 2.143 163 G HA2 -0.186 3.775 3.960 0.002 0.000 0.249 163 G HA3 -0.186 3.775 3.960 0.002 0.000 0.249 163 G C -0.608 174.328 174.900 0.061 0.000 0.981 163 G CA 0.036 45.159 45.100 0.039 0.000 0.665 163 G HN 0.515 nan 8.290 nan 0.000 0.528 164 D N 0.372 120.785 120.400 0.022 0.000 2.317 164 D HA 0.495 5.136 4.640 0.002 0.000 0.252 164 D C 1.285 177.605 176.300 0.034 0.000 1.174 164 D CA 1.420 55.442 54.000 0.036 0.000 0.866 164 D CB 0.743 41.554 40.800 0.019 0.000 1.127 164 D HN 1.121 nan 8.370 nan 0.000 0.467 165 G N 1.996 110.855 108.800 0.098 0.000 2.238 165 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 165 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 165 G C 1.181 176.211 174.900 0.216 0.000 0.996 165 G CA 0.009 45.189 45.100 0.134 0.000 0.632 165 G HN 0.488 nan 8.290 nan 0.000 0.503 166 L N -0.648 120.685 121.223 0.184 0.000 2.072 166 L HA 0.062 4.403 4.340 0.002 0.000 0.205 166 L C 2.385 179.599 176.870 0.575 0.000 1.079 166 L CA 1.731 56.710 54.840 0.232 0.000 0.752 166 L CB -0.545 41.584 42.059 0.116 0.000 0.906 166 L HN 0.320 nan 8.230 nan 0.000 0.436 167 Y N 1.454 122.026 120.300 0.454 0.000 2.207 167 Y HA -0.287 4.265 4.550 0.002 0.000 0.287 167 Y C 2.359 178.434 175.900 0.293 0.000 1.156 167 Y CA 1.925 60.238 58.100 0.354 0.000 1.182 167 Y CB -0.036 38.434 38.460 0.017 0.000 0.979 167 Y HN 0.232 nan 8.280 nan 0.000 0.521 168 E N -1.199 119.173 120.200 0.287 0.000 2.122 168 E HA -0.011 4.340 4.350 0.002 0.000 0.190 168 E C 2.444 179.189 176.600 0.242 0.000 0.977 168 E CA 0.742 57.263 56.400 0.201 0.000 0.820 168 E CB -0.493 29.371 29.700 0.273 0.000 0.770 168 E HN 0.541 nan 8.360 nan 0.000 0.462 169 G N 1.092 110.125 108.800 0.388 0.000 2.422 169 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 169 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 169 G C 1.516 176.578 174.900 0.270 0.000 1.146 169 G CA 0.497 45.803 45.100 0.342 0.000 0.769 169 G HN 0.096 nan 8.290 nan 0.000 0.547 170 L N -0.168 121.239 121.223 0.308 0.000 2.307 170 L HA 0.109 4.450 4.340 0.002 0.000 0.211 170 L C 2.356 179.252 176.870 0.042 0.000 1.099 170 L CA 0.456 55.470 54.840 0.290 0.000 0.816 170 L CB -0.102 42.256 42.059 0.498 0.000 0.952 170 L HN 0.115 nan 8.230 nan 0.000 0.455 171 D N 0.015 120.346 120.400 -0.114 0.000 2.103 171 D HA -0.292 4.349 4.640 0.002 0.000 0.190 171 D C 1.901 178.124 176.300 -0.129 0.000 0.997 171 D CA 1.660 55.506 54.000 -0.257 0.000 0.833 171 D CB -0.141 40.464 40.800 -0.326 0.000 0.961 171 D HN 0.326 nan 8.370 nan 0.000 0.447 172 W N 0.480 121.609 121.300 -0.286 0.000 2.354 172 W HA -0.191 4.470 4.660 0.001 0.000 0.315 172 W C 2.136 178.484 176.519 -0.284 0.000 1.206 172 W CA 1.412 58.532 57.345 -0.375 0.000 1.290 172 W CB -0.719 28.308 29.460 -0.722 0.000 1.152 172 W HN 0.135 nan 8.180 nan 0.000 0.489 173 L N 1.307 122.649 121.223 0.199 0.000 2.042 173 L HA -0.215 4.126 4.340 0.002 0.000 0.210 173 L C 2.695 179.397 176.870 -0.280 0.000 1.076 173 L CA 2.766 57.557 54.840 -0.082 0.000 0.749 173 L CB -1.481 40.734 42.059 0.260 0.000 0.893 173 L HN 0.175 nan 8.230 nan 0.000 0.432 174 S N -1.003 114.532 115.700 -0.276 0.000 2.442 174 S HA -0.159 4.312 4.470 0.002 0.000 0.236 174 S C 1.868 176.235 174.600 -0.388 0.000 1.007 174 S CA 1.331 59.263 58.200 -0.447 0.000 0.965 174 S CB -0.517 62.266 63.200 -0.694 0.000 0.773 174 S HN 0.628 nan 8.310 nan 0.000 0.504 175 N N 0.872 119.333 118.700 -0.398 0.000 2.251 175 N HA 0.074 4.815 4.740 0.002 0.000 0.181 175 N C 1.746 177.011 175.510 -0.408 0.000 1.019 175 N CA 0.836 53.661 53.050 -0.374 0.000 0.862 175 N CB -0.363 37.898 38.487 -0.376 0.000 0.992 175 N HN 0.418 nan 8.380 nan 0.000 0.429 176 Q N 0.419 119.869 119.800 -0.583 0.000 2.291 176 Q HA 0.016 4.357 4.340 0.002 0.000 0.206 176 Q C 1.701 177.501 176.000 -0.334 0.000 0.976 176 Q CA 0.676 56.149 55.803 -0.550 0.000 0.875 176 Q CB -0.043 28.186 28.738 -0.849 0.000 0.927 176 Q HN 0.472 nan 8.270 nan 0.000 0.450 177 L N -1.080 119.971 121.223 -0.287 0.000 2.556 177 L HA 0.171 4.512 4.340 0.002 0.000 0.226 177 L C 2.378 179.149 176.870 -0.165 0.000 1.089 177 L CA 0.041 54.769 54.840 -0.186 0.000 0.864 177 L CB -0.013 41.958 42.059 -0.147 0.000 1.067 177 L HN 0.042 nan 8.230 nan 0.000 0.477 178 R N 0.606 120.987 120.500 -0.198 0.000 2.084 178 R HA 0.078 4.419 4.340 0.002 0.000 0.209 178 R C 1.625 177.839 176.300 -0.143 0.000 1.173 178 R CA 0.751 56.751 56.100 -0.167 0.000 1.053 178 R CB 0.179 30.363 30.300 -0.193 0.000 0.948 178 R HN 0.370 nan 8.270 nan 0.000 0.460 179 N N 0.814 119.415 118.700 -0.165 0.000 2.258 179 N HA -0.054 4.687 4.740 0.002 0.000 0.183 179 N C 0.125 175.558 175.510 -0.128 0.000 1.029 179 N CA 0.381 53.348 53.050 -0.138 0.000 0.857 179 N CB 0.156 38.553 38.487 -0.150 0.000 1.008 179 N HN 0.309 nan 8.380 nan 0.000 0.433 180 Q N 2.153 121.858 119.800 -0.159 0.000 2.260 180 Q HA 0.363 4.704 4.340 0.002 0.000 0.242 180 Q C -0.400 175.517 176.000 -0.137 0.000 0.932 180 Q CA -0.219 55.501 55.803 -0.139 0.000 0.891 180 Q CB 1.774 30.418 28.738 -0.157 0.000 1.222 180 Q HN -0.057 nan 8.270 nan 0.000 0.453 181 K N 0.000 120.341 120.400 -0.099 0.000 2.780 181 K HA 0.000 4.321 4.320 0.002 0.000 0.191 181 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 181 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543