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 3bzb_1_B DATA FIRST_RESID 29 DATA SEQUENCE RVERYQSPAG APLQCSVQVQ TTXXXXXXXX XXXSGARALA DTLCWQPELI DATA SEQUENCE AGKTVCELGA GAGLVSIVAF LAGADQVVAT DYPDPEILNS LESNIREHXX DATA SEQUENCE XXXXXXXXXR ASPKVVPYRW GDSPDSLQRC TGLQRFQVVL LADLLSFHQA DATA SEQUENCE HDALLRSVKX LLALPANDPT AVALVTFTHH RPHLAERDLA FFRLVNADGA DATA SEQUENCE LIAEPWLSPL QXXXXXXXXX XXXXXXXQVH RWRLRWR 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.317 176.300 0.029 0.000 0.893 29 R CA 0.000 56.114 56.100 0.023 0.000 0.921 29 R CB 0.000 30.314 30.300 0.023 0.000 0.687 30 V N 2.652 122.585 119.914 0.032 0.000 2.532 30 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 30 V C -0.127 175.994 176.094 0.045 0.000 1.041 30 V CA -0.488 61.837 62.300 0.041 0.000 0.926 30 V CB 1.916 33.764 31.823 0.043 0.000 0.992 30 V HN 0.648 nan 8.190 nan 0.000 0.457 31 E N 3.174 123.407 120.200 0.055 0.000 2.241 31 E HA 0.458 4.808 4.350 -0.001 0.000 0.263 31 E C -0.969 175.681 176.600 0.083 0.000 0.882 31 E CA -0.745 55.693 56.400 0.064 0.000 0.769 31 E CB 2.164 31.902 29.700 0.063 0.000 1.185 31 E HN 0.544 nan 8.360 nan 0.000 0.415 32 R N 1.983 122.532 120.500 0.082 0.000 2.410 32 R HA 0.347 4.686 4.340 -0.001 0.000 0.288 32 R C -0.935 175.448 176.300 0.138 0.000 1.051 32 R CA -0.502 55.656 56.100 0.096 0.000 1.021 32 R CB 0.914 31.249 30.300 0.059 0.000 1.032 32 R HN 0.472 nan 8.270 nan 0.000 0.481 33 Y N 1.496 121.800 120.300 0.007 0.000 2.373 33 Y HA 0.250 4.800 4.550 -0.001 0.000 0.336 33 Y C -1.060 174.836 175.900 -0.006 0.000 0.979 33 Y CA -0.946 57.153 58.100 -0.002 0.000 1.080 33 Y CB 1.848 40.300 38.460 -0.014 0.000 1.190 33 Y HN 0.442 nan 8.280 nan 0.000 0.446 34 Q N 3.404 122.782 119.800 -0.705 0.000 2.309 34 Q HA 0.489 4.828 4.340 -0.001 0.000 0.264 34 Q C -0.817 174.610 176.000 -0.955 0.000 1.008 34 Q CA -0.766 54.699 55.803 -0.563 0.000 0.853 34 Q CB 1.730 30.290 28.738 -0.298 0.000 1.314 34 Q HN 0.750 nan 8.270 nan 0.000 0.448 35 S N 3.283 118.673 115.700 -0.516 0.000 2.585 35 S HA 0.538 5.007 4.470 -0.001 0.000 0.273 35 S C -2.280 172.129 174.600 -0.319 0.000 1.339 35 S CA -1.093 56.892 58.200 -0.357 0.000 1.028 35 S CB 0.230 63.347 63.200 -0.138 0.000 0.906 35 S HN 0.545 nan 8.310 nan 0.000 0.528 36 P HA 0.220 nan 4.420 nan 0.000 0.265 36 P C -0.359 176.802 177.300 -0.231 0.000 1.193 36 P CA 0.068 63.061 63.100 -0.179 0.000 0.765 36 P CB 0.080 31.754 31.700 -0.042 0.000 0.823 37 A N 3.557 126.323 122.820 -0.091 0.000 2.584 37 A HA 0.357 4.676 4.320 -0.001 0.000 0.239 37 A C 1.657 179.215 177.584 -0.045 0.000 1.043 37 A CA 0.886 52.885 52.037 -0.063 0.000 0.756 37 A CB -1.382 17.617 19.000 -0.002 0.000 0.963 37 A HN 0.906 nan 8.150 nan 0.000 0.511 38 G N 0.818 109.562 108.800 -0.093 0.000 2.205 38 G HA2 0.114 4.074 3.960 -0.001 0.000 0.261 38 G HA3 0.114 4.074 3.960 -0.001 0.000 0.261 38 G C 0.634 175.362 174.900 -0.286 0.000 0.980 38 G CA 0.617 45.694 45.100 -0.038 0.000 0.632 38 G HN 2.286 nan 8.290 nan 0.000 0.533 39 A N 0.757 123.075 122.820 -0.837 0.000 2.425 39 A HA 0.686 5.005 4.320 -0.001 0.000 0.249 39 A C -0.055 177.252 177.584 -0.461 0.000 1.084 39 A CA -0.161 51.134 52.037 -1.238 0.000 0.781 39 A CB 0.543 18.499 19.000 -1.740 0.000 1.019 39 A HN 0.091 nan 8.150 nan 0.000 0.490 40 P HA -0.170 nan 4.420 nan 0.000 0.217 40 P C 0.480 177.713 177.300 -0.113 0.000 1.162 40 P CA 1.009 64.052 63.100 -0.095 0.000 0.901 40 P CB -0.037 31.654 31.700 -0.015 0.000 0.793 41 L N 0.380 121.522 121.223 -0.136 0.000 2.278 41 L HA 0.213 4.553 4.340 -0.001 0.000 0.287 41 L C -0.276 176.517 176.870 -0.128 0.000 1.072 41 L CA 0.059 54.839 54.840 -0.100 0.000 0.819 41 L CB 0.106 42.129 42.059 -0.060 0.000 1.176 41 L HN -0.125 nan 8.230 nan 0.000 0.435 42 Q N 5.445 125.190 119.800 -0.092 0.000 2.307 42 Q HA 0.598 4.937 4.340 -0.001 0.000 0.262 42 Q C -0.719 175.261 176.000 -0.035 0.000 0.961 42 Q CA -0.207 55.544 55.803 -0.086 0.000 0.882 42 Q CB 1.740 30.428 28.738 -0.083 0.000 1.264 42 Q HN 0.885 nan 8.270 nan 0.000 0.446 43 C N -0.403 118.887 119.300 -0.016 0.000 3.307 43 C HA 0.823 5.282 4.460 -0.001 0.000 0.333 43 C C -0.700 174.319 174.990 0.050 0.000 1.291 43 C CA -0.886 58.154 59.018 0.037 0.000 1.273 43 C CB 1.700 29.486 27.740 0.077 0.000 1.580 43 C HN 0.676 nan 8.230 nan 0.000 0.481 44 S N 1.017 116.765 115.700 0.080 0.000 2.552 44 S HA 0.737 5.206 4.470 -0.001 0.000 0.314 44 S C -0.591 174.105 174.600 0.159 0.000 1.099 44 S CA -0.497 57.758 58.200 0.092 0.000 1.070 44 S CB 1.394 64.632 63.200 0.063 0.000 0.998 44 S HN 0.859 nan 8.310 nan 0.000 0.474 45 V N 4.421 124.439 119.914 0.174 0.000 2.495 45 V HA 0.547 4.666 4.120 -0.001 0.000 0.298 45 V C -0.256 175.913 176.094 0.125 0.000 1.031 45 V CA -0.786 61.544 62.300 0.049 0.000 0.871 45 V CB 1.615 33.366 31.823 -0.120 0.000 0.988 45 V HN 0.937 nan 8.190 nan 0.000 0.432 46 Q N 3.237 123.163 119.800 0.210 0.000 2.394 46 Q HA 0.925 5.264 4.340 -0.001 0.000 0.273 46 Q C -1.759 174.348 176.000 0.177 0.000 1.089 46 Q CA -0.896 55.005 55.803 0.165 0.000 0.812 46 Q CB 3.020 31.846 28.738 0.147 0.000 1.353 46 Q HN 0.400 nan 8.270 nan 0.000 0.438 47 V N 1.272 121.250 119.914 0.107 0.000 2.891 47 V HA 0.226 4.345 4.120 -0.001 0.000 0.304 47 V C -1.242 174.889 176.094 0.063 0.000 1.171 47 V CA -0.654 61.694 62.300 0.079 0.000 0.943 47 V CB 2.507 34.343 31.823 0.022 0.000 1.037 47 V HN 0.819 nan 8.190 nan 0.000 0.427 48 Q N 1.954 121.788 119.800 0.056 0.000 2.243 48 Q HA 0.570 4.910 4.340 -0.001 0.000 0.252 48 Q C -0.710 175.309 176.000 0.031 0.000 0.909 48 Q CA -0.368 55.460 55.803 0.041 0.000 0.922 48 Q CB 1.894 30.654 28.738 0.037 0.000 1.215 48 Q HN 0.716 nan 8.270 nan 0.000 0.427 49 T N 1.467 116.038 114.554 0.027 0.000 2.823 49 T HA 0.245 4.594 4.350 -0.001 0.000 0.279 49 T C 0.130 174.841 174.700 0.017 0.000 0.998 49 T CA -0.480 61.634 62.100 0.023 0.000 0.994 49 T CB 1.691 70.574 68.868 0.026 0.000 0.960 49 T HN 0.521 nan 8.240 nan 0.000 0.448 63 G N 1.538 110.387 108.800 0.081 0.000 2.448 63 G HA2 0.258 4.217 3.960 -0.001 0.000 0.218 63 G HA3 0.258 4.217 3.960 -0.001 0.000 0.218 63 G C 1.553 176.504 174.900 0.086 0.000 1.135 63 G CA 1.246 46.401 45.100 0.092 0.000 0.784 63 G HN 0.866 nan 8.290 nan 0.000 0.543 64 A N 1.055 123.915 122.820 0.067 0.000 1.873 64 A HA 0.051 4.370 4.320 -0.001 0.000 0.215 64 A C 2.416 180.001 177.584 0.002 0.000 1.186 64 A CA 1.441 53.497 52.037 0.032 0.000 0.616 64 A CB -0.362 18.646 19.000 0.013 0.000 0.823 64 A HN 0.324 nan 8.150 nan 0.000 0.442 65 R N -0.405 120.115 120.500 0.033 0.000 2.091 65 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 65 R C 2.499 178.870 176.300 0.118 0.000 1.136 65 R CA 1.268 57.420 56.100 0.086 0.000 0.959 65 R CB -0.508 29.887 30.300 0.159 0.000 0.856 65 R HN 0.519 nan 8.270 nan 0.000 0.437 66 A N 1.299 124.172 122.820 0.089 0.000 1.865 66 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 66 A C 2.076 179.719 177.584 0.099 0.000 1.191 66 A CA 1.223 53.309 52.037 0.081 0.000 0.623 66 A CB -0.643 18.381 19.000 0.040 0.000 0.826 66 A HN 0.216 nan 8.150 nan 0.000 0.444 67 L N -0.167 121.118 121.223 0.104 0.000 2.012 67 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 67 L C 2.765 179.702 176.870 0.112 0.000 1.073 67 L CA 2.268 57.193 54.840 0.142 0.000 0.748 67 L CB -1.091 41.054 42.059 0.142 0.000 0.891 67 L HN 0.398 nan 8.230 nan 0.000 0.431 68 A N -0.887 121.949 122.820 0.026 0.000 1.883 68 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 68 A C 2.024 179.682 177.584 0.123 0.000 1.186 68 A CA 1.964 53.972 52.037 -0.047 0.000 0.624 68 A CB -0.867 17.877 19.000 -0.428 0.000 0.822 68 A HN 0.533 nan 8.150 nan 0.000 0.444 69 D N -0.398 120.134 120.400 0.219 0.000 2.104 69 D HA -0.113 4.527 4.640 -0.001 0.000 0.194 69 D C 2.106 178.562 176.300 0.260 0.000 0.994 69 D CA 1.981 56.139 54.000 0.264 0.000 0.830 69 D CB -0.822 40.141 40.800 0.271 0.000 0.959 69 D HN 0.452 nan 8.370 nan 0.000 0.452 70 T N 1.546 116.230 114.554 0.218 0.000 2.684 70 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 70 T C 2.249 177.093 174.700 0.239 0.000 1.036 70 T CA 0.742 62.968 62.100 0.210 0.000 1.148 70 T CB -0.352 68.587 68.868 0.118 0.000 0.863 70 T HN 0.158 nan 8.240 nan 0.000 0.436 71 L N 0.385 121.727 121.223 0.199 0.000 2.093 71 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 71 L C 2.907 179.844 176.870 0.111 0.000 1.085 71 L CA 0.784 55.721 54.840 0.162 0.000 0.755 71 L CB -0.910 41.221 42.059 0.118 0.000 0.904 71 L HN 0.382 nan 8.230 nan 0.000 0.435 72 C N -0.917 118.426 119.300 0.072 0.000 2.425 72 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 72 C C 2.485 177.404 174.990 -0.117 0.000 1.280 72 C CA 0.382 59.370 59.018 -0.051 0.000 1.744 72 C CB -1.153 26.514 27.740 -0.121 0.000 1.989 72 C HN 0.645 nan 8.230 nan 0.000 0.491 73 W N 0.177 121.507 121.300 0.050 0.000 2.519 73 W HA -0.004 4.655 4.660 -0.001 0.000 0.266 73 W C 1.723 178.263 176.519 0.036 0.000 1.253 73 W CA 0.451 57.813 57.345 0.028 0.000 1.274 73 W CB -0.059 29.403 29.460 0.004 0.000 1.114 73 W HN 0.369 nan 8.180 nan 0.000 0.596 74 Q N -0.648 119.301 119.800 0.248 0.000 3.048 74 Q HA 0.103 4.442 4.340 -0.001 0.000 0.337 74 Q C -2.022 174.064 176.000 0.144 0.000 0.845 74 Q CA -1.283 54.637 55.803 0.195 0.000 0.942 74 Q CB 1.299 30.170 28.738 0.222 0.000 1.454 74 Q HN -0.075 nan 8.270 nan 0.000 0.392 75 P HA -0.167 nan 4.420 nan 0.000 0.225 75 P C 0.276 177.615 177.300 0.065 0.000 1.148 75 P CA 1.076 64.216 63.100 0.067 0.000 0.779 75 P CB 0.351 32.071 31.700 0.034 0.000 0.780 76 E N -0.461 119.784 120.200 0.074 0.000 2.409 76 E HA -0.068 4.281 4.350 -0.001 0.000 0.198 76 E C 1.677 178.319 176.600 0.070 0.000 1.024 76 E CA 0.507 56.946 56.400 0.064 0.000 0.861 76 E CB -1.175 28.564 29.700 0.064 0.000 0.788 76 E HN 0.271 nan 8.360 nan 0.000 0.521 77 L N 0.131 121.410 121.223 0.093 0.000 2.201 77 L HA -0.050 4.289 4.340 -0.001 0.000 0.212 77 L C 1.898 178.800 176.870 0.054 0.000 1.105 77 L CA 1.132 56.024 54.840 0.087 0.000 0.775 77 L CB -0.246 41.898 42.059 0.141 0.000 0.913 77 L HN 0.322 nan 8.230 nan 0.000 0.440 78 I N -4.931 115.673 120.570 0.057 0.000 4.774 78 I HA 0.355 4.525 4.170 -0.001 0.000 0.330 78 I C 1.084 177.226 176.117 0.041 0.000 1.287 78 I CA -0.437 60.892 61.300 0.048 0.000 1.311 78 I CB -0.052 37.979 38.000 0.052 0.000 1.315 78 I HN -0.153 nan 8.210 nan 0.000 0.459 79 A N 2.195 125.034 122.820 0.032 0.000 2.573 79 A HA 0.365 4.684 4.320 -0.001 0.000 0.250 79 A C 1.677 179.274 177.584 0.021 0.000 1.049 79 A CA 0.997 53.044 52.037 0.017 0.000 0.767 79 A CB -1.115 17.894 19.000 0.015 0.000 0.965 79 A HN 1.441 nan 8.150 nan 0.000 0.514 80 G N 2.026 110.835 108.800 0.015 0.000 2.184 80 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 80 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 80 G C 0.305 175.224 174.900 0.032 0.000 0.975 80 G CA 1.062 46.174 45.100 0.019 0.000 0.642 80 G HN 0.897 nan 8.290 nan 0.000 0.536 81 K N -0.330 120.096 120.400 0.044 0.000 2.211 81 K HA 0.636 4.955 4.320 -0.001 0.000 0.237 81 K C -0.203 176.450 176.600 0.089 0.000 1.002 81 K CA -0.230 56.092 56.287 0.059 0.000 0.885 81 K CB 1.504 34.039 32.500 0.058 0.000 1.136 81 K HN 0.035 nan 8.250 nan 0.000 0.448 82 T N 1.129 115.751 114.554 0.113 0.000 2.743 82 T HA 0.373 4.723 4.350 -0.001 0.000 0.292 82 T C -1.043 173.849 174.700 0.319 0.000 0.972 82 T CA -0.602 61.610 62.100 0.186 0.000 0.967 82 T CB 0.194 69.118 68.868 0.093 0.000 0.926 82 T HN 0.184 nan 8.240 nan 0.000 0.459 83 V N 5.231 125.325 119.914 0.301 0.000 2.555 83 V HA 0.628 4.748 4.120 -0.001 0.000 0.302 83 V C -0.080 175.956 176.094 -0.097 0.000 1.038 83 V CA -0.958 61.421 62.300 0.133 0.000 0.887 83 V CB 1.562 33.429 31.823 0.074 0.000 0.991 83 V HN 1.046 nan 8.190 nan 0.000 0.434 84 C N 4.514 123.579 119.300 -0.391 0.000 2.482 84 C HA 0.691 5.150 4.460 -0.001 0.000 0.317 84 C C -0.483 174.306 174.990 -0.335 0.000 1.197 84 C CA -0.424 58.176 59.018 -0.696 0.000 1.432 84 C CB 0.864 27.618 27.740 -1.644 0.000 2.062 84 C HN 1.061 nan 8.230 nan 0.000 0.471 85 E N 4.958 125.031 120.200 -0.212 0.000 2.145 85 E HA 0.579 4.928 4.350 -0.001 0.000 0.270 85 E C -1.155 175.430 176.600 -0.025 0.000 0.906 85 E CA -0.436 55.909 56.400 -0.091 0.000 0.761 85 E CB 0.963 30.642 29.700 -0.036 0.000 1.116 85 E HN 0.777 nan 8.360 nan 0.000 0.408 86 L N 3.326 124.553 121.223 0.006 0.000 2.375 86 L HA 0.403 4.742 4.340 -0.001 0.000 0.271 86 L C 1.167 178.179 176.870 0.236 0.000 1.107 86 L CA 0.140 55.068 54.840 0.146 0.000 0.806 86 L CB 1.179 43.224 42.059 -0.023 0.000 1.146 86 L HN 0.954 nan 8.230 nan 0.000 0.447 87 G N 2.204 111.285 108.800 0.469 0.000 2.390 87 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.299 87 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.299 87 G C 1.033 176.053 174.900 0.200 0.000 1.002 87 G CA 0.478 45.818 45.100 0.399 0.000 0.979 87 G HN 0.965 nan 8.290 nan 0.000 0.513 88 A N -0.768 122.136 122.820 0.141 0.000 2.139 88 A HA 0.357 4.676 4.320 -0.001 0.000 0.221 88 A C 3.045 180.664 177.584 0.059 0.000 1.159 88 A CA 2.043 54.125 52.037 0.076 0.000 0.662 88 A CB -0.570 18.460 19.000 0.049 0.000 0.796 88 A HN 2.699 nan 8.150 nan 0.000 0.463 89 G N -1.224 107.617 108.800 0.068 0.000 2.596 89 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.304 89 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.304 89 G C 1.380 176.299 174.900 0.031 0.000 1.189 89 G CA 1.599 46.728 45.100 0.049 0.000 0.986 89 G HN 1.586 nan 8.290 nan 0.000 0.548 90 A N 0.284 123.117 122.820 0.022 0.000 2.167 90 A HA 0.505 4.824 4.320 -0.001 0.000 0.214 90 A C 2.756 180.341 177.584 0.001 0.000 1.151 90 A CA 2.042 54.087 52.037 0.013 0.000 0.735 90 A CB -0.743 18.265 19.000 0.012 0.000 0.802 90 A HN 2.937 nan 8.150 nan 0.000 0.467 91 G N -1.358 107.439 108.800 -0.005 0.000 2.143 91 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 91 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 91 G C 0.783 175.648 174.900 -0.057 0.000 0.981 91 G CA 0.640 45.729 45.100 -0.019 0.000 0.665 91 G HN 0.895 nan 8.290 nan 0.000 0.528 92 L N 0.862 122.036 121.223 -0.081 0.000 1.997 92 L HA -0.096 4.243 4.340 -0.001 0.000 0.216 92 L C 2.852 179.627 176.870 -0.159 0.000 1.074 92 L CA 3.139 57.885 54.840 -0.157 0.000 0.763 92 L CB -0.963 40.980 42.059 -0.193 0.000 0.890 92 L HN 0.394 nan 8.230 nan 0.000 0.434 93 V N -1.015 118.834 119.914 -0.107 0.000 2.343 93 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 93 V C 2.594 178.667 176.094 -0.034 0.000 1.051 93 V CA 1.783 64.038 62.300 -0.074 0.000 1.036 93 V CB -0.944 30.862 31.823 -0.028 0.000 0.654 93 V HN 0.509 nan 8.190 nan 0.000 0.451 94 S N 0.059 115.745 115.700 -0.022 0.000 2.370 94 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 94 S C 1.886 176.505 174.600 0.032 0.000 1.033 94 S CA 1.858 60.060 58.200 0.004 0.000 1.011 94 S CB -0.399 62.798 63.200 -0.006 0.000 0.852 94 S HN 0.526 nan 8.310 nan 0.000 0.457 95 I N 0.906 121.472 120.570 -0.007 0.000 2.226 95 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 95 I C 2.151 178.314 176.117 0.077 0.000 1.100 95 I CA 0.851 62.165 61.300 0.022 0.000 1.374 95 I CB -0.437 37.501 38.000 -0.103 0.000 1.057 95 I HN 0.138 nan 8.210 nan 0.000 0.413 96 V N 0.980 120.891 119.914 -0.006 0.000 2.343 96 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 96 V C 2.741 178.863 176.094 0.047 0.000 1.051 96 V CA 1.920 64.221 62.300 0.002 0.000 1.036 96 V CB -1.036 30.742 31.823 -0.075 0.000 0.654 96 V HN 0.501 nan 8.190 nan 0.000 0.451 97 A N -0.180 122.675 122.820 0.059 0.000 1.892 97 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 97 A C 2.119 179.770 177.584 0.111 0.000 1.188 97 A CA 2.299 54.382 52.037 0.076 0.000 0.631 97 A CB -0.770 18.275 19.000 0.074 0.000 0.822 97 A HN 0.544 nan 8.150 nan 0.000 0.447 98 F N 0.694 120.651 119.950 0.011 0.000 2.075 98 F HA -0.145 4.382 4.527 -0.001 0.000 0.297 98 F C 1.861 177.676 175.800 0.025 0.000 1.113 98 F CA 1.920 59.933 58.000 0.022 0.000 1.218 98 F CB -0.460 38.555 39.000 0.026 0.000 0.984 98 F HN 0.131 nan 8.300 nan 0.000 0.472 99 L N 0.115 121.327 121.223 -0.018 0.000 2.265 99 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 99 L C 2.417 179.216 176.870 -0.117 0.000 1.117 99 L CA 0.905 55.676 54.840 -0.115 0.000 0.782 99 L CB -1.075 41.008 42.059 0.041 0.000 0.914 99 L HN 0.295 nan 8.230 nan 0.000 0.441 100 A N -0.204 122.575 122.820 -0.067 0.000 2.238 100 A HA 0.336 4.656 4.320 -0.001 0.000 0.208 100 A C 1.606 179.148 177.584 -0.070 0.000 1.177 100 A CA 0.608 52.618 52.037 -0.045 0.000 0.804 100 A CB -0.407 18.595 19.000 0.002 0.000 0.823 100 A HN 0.480 nan 8.150 nan 0.000 0.482 101 G N -1.228 107.485 108.800 -0.145 0.000 2.248 101 G HA2 0.142 4.101 3.960 -0.001 0.000 0.263 101 G HA3 0.142 4.101 3.960 -0.001 0.000 0.263 101 G C 0.305 175.165 174.900 -0.065 0.000 1.082 101 G CA 0.251 45.261 45.100 -0.149 0.000 0.863 101 G HN 1.527 nan 8.290 nan 0.000 0.495 102 A N 0.210 123.014 122.820 -0.025 0.000 2.445 102 A HA 0.528 4.848 4.320 -0.001 0.000 0.242 102 A C 1.485 179.099 177.584 0.051 0.000 1.075 102 A CA 0.772 52.832 52.037 0.038 0.000 0.777 102 A CB 0.363 19.413 19.000 0.084 0.000 1.013 102 A HN 0.875 nan 8.150 nan 0.000 0.493 103 D N 0.428 120.866 120.400 0.062 0.000 2.347 103 D HA -0.011 4.629 4.640 -0.001 0.000 0.213 103 D C 0.413 176.778 176.300 0.108 0.000 0.985 103 D CA 0.735 54.776 54.000 0.068 0.000 0.879 103 D CB 0.209 41.036 40.800 0.045 0.000 0.919 103 D HN 0.581 nan 8.370 nan 0.000 0.526 104 Q N -0.246 119.635 119.800 0.134 0.000 2.378 104 Q HA 0.443 4.782 4.340 -0.001 0.000 0.262 104 Q C -2.236 173.877 176.000 0.188 0.000 0.978 104 Q CA -0.639 55.262 55.803 0.163 0.000 0.918 104 Q CB 2.563 31.386 28.738 0.141 0.000 1.415 104 Q HN -0.075 nan 8.270 nan 0.000 0.409 105 V N 3.214 123.231 119.914 0.172 0.000 2.588 105 V HA 0.556 4.675 4.120 -0.001 0.000 0.304 105 V C -0.784 175.353 176.094 0.071 0.000 1.042 105 V CA -0.668 61.705 62.300 0.122 0.000 0.877 105 V CB 2.017 33.917 31.823 0.128 0.000 0.996 105 V HN 0.588 nan 8.190 nan 0.000 0.425 106 V N 4.269 124.182 119.914 -0.002 0.000 2.349 106 V HA 0.671 4.790 4.120 -0.001 0.000 0.284 106 V C 0.419 176.459 176.094 -0.090 0.000 1.014 106 V CA -0.555 61.721 62.300 -0.040 0.000 0.826 106 V CB 1.526 33.325 31.823 -0.039 0.000 1.009 106 V HN 0.972 nan 8.190 nan 0.000 0.431 107 A N 4.017 126.816 122.820 -0.037 0.000 2.328 107 A HA 0.800 5.119 4.320 -0.001 0.000 0.284 107 A C 0.414 178.003 177.584 0.008 0.000 1.160 107 A CA -0.086 51.939 52.037 -0.020 0.000 0.818 107 A CB 0.681 19.677 19.000 -0.006 0.000 1.087 107 A HN 0.930 nan 8.150 nan 0.000 0.504 108 T N -0.339 114.239 114.554 0.041 0.000 2.900 108 T HA 0.723 5.073 4.350 -0.001 0.000 0.295 108 T C -1.041 173.745 174.700 0.143 0.000 1.044 108 T CA -0.623 61.538 62.100 0.101 0.000 0.995 108 T CB 2.076 71.040 68.868 0.159 0.000 1.072 108 T HN 0.589 nan 8.240 nan 0.000 0.473 109 D N -0.269 120.204 120.400 0.122 0.000 2.752 109 D HA 0.264 4.903 4.640 -0.001 0.000 0.313 109 D C -1.413 174.918 176.300 0.052 0.000 1.225 109 D CA -0.625 53.441 54.000 0.110 0.000 0.976 109 D CB 1.828 42.676 40.800 0.081 0.000 1.443 109 D HN 0.650 nan 8.370 nan 0.000 0.515 110 Y N 1.637 121.866 120.300 -0.118 0.000 2.597 110 Y HA 0.167 4.716 4.550 -0.001 0.000 0.336 110 Y C -1.536 174.307 175.900 -0.095 0.000 1.216 110 Y CA -0.730 57.268 58.100 -0.170 0.000 1.463 110 Y CB 0.667 38.978 38.460 -0.248 0.000 1.303 110 Y HN -0.025 nan 8.280 nan 0.000 0.576 111 P HA -0.010 nan 4.420 nan 0.000 0.262 111 P C -1.394 175.853 177.300 -0.088 0.000 1.455 111 P CA 0.539 63.447 63.100 -0.320 0.000 1.217 111 P CB -0.025 31.429 31.700 -0.410 0.000 1.625 112 D N 4.328 124.747 120.400 0.031 0.000 2.855 112 D HA 0.226 4.865 4.640 -0.001 0.000 0.241 112 D C -1.666 174.649 176.300 0.024 0.000 1.277 112 D CA -2.416 51.623 54.000 0.066 0.000 0.918 112 D CB 1.856 42.725 40.800 0.116 0.000 1.462 112 D HN -0.050 nan 8.370 nan 0.000 0.559 113 P HA -0.177 nan 4.420 nan 0.000 0.215 113 P C 0.986 178.290 177.300 0.007 0.000 1.153 113 P CA 1.104 64.207 63.100 0.004 0.000 0.853 113 P CB 0.519 32.219 31.700 0.001 0.000 0.788 114 E N -0.454 119.751 120.200 0.008 0.000 2.077 114 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 114 E C 2.170 178.775 176.600 0.009 0.000 0.989 114 E CA 1.020 57.424 56.400 0.006 0.000 0.800 114 E CB -0.606 29.094 29.700 0.001 0.000 0.746 114 E HN 0.193 nan 8.360 nan 0.000 0.452 115 I N 0.307 120.885 120.570 0.014 0.000 2.133 115 I HA -0.286 3.883 4.170 -0.001 0.000 0.238 115 I C 2.165 178.293 176.117 0.018 0.000 1.074 115 I CA 0.978 62.288 61.300 0.018 0.000 1.342 115 I CB -0.214 37.801 38.000 0.026 0.000 1.053 115 I HN 0.126 nan 8.210 nan 0.000 0.404 116 L N 0.451 121.684 121.223 0.017 0.000 2.127 116 L HA -0.229 4.110 4.340 -0.001 0.000 0.211 116 L C 2.254 179.129 176.870 0.009 0.000 1.089 116 L CA 1.118 55.966 54.840 0.012 0.000 0.757 116 L CB -0.777 41.285 42.059 0.004 0.000 0.899 116 L HN 0.362 nan 8.230 nan 0.000 0.434 117 N N -0.243 118.461 118.700 0.008 0.000 2.135 117 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 117 N C 2.127 177.643 175.510 0.009 0.000 1.027 117 N CA 1.751 54.804 53.050 0.006 0.000 0.849 117 N CB -0.275 38.215 38.487 0.004 0.000 1.002 117 N HN 0.336 nan 8.380 nan 0.000 0.425 118 S N 0.856 116.564 115.700 0.012 0.000 2.402 118 S HA -0.056 4.413 4.470 -0.001 0.000 0.229 118 S C 2.027 176.638 174.600 0.020 0.000 1.021 118 S CA 0.418 58.628 58.200 0.016 0.000 0.974 118 S CB -0.579 62.631 63.200 0.017 0.000 0.800 118 S HN 0.177 nan 8.310 nan 0.000 0.484 119 L N 2.037 123.270 121.223 0.017 0.000 1.989 119 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 119 L C 2.403 179.280 176.870 0.012 0.000 1.071 119 L CA 1.941 56.791 54.840 0.016 0.000 0.749 119 L CB -1.032 41.037 42.059 0.017 0.000 0.890 119 L HN 0.296 nan 8.230 nan 0.000 0.431 120 E N -0.717 119.487 120.200 0.007 0.000 2.033 120 E HA -0.274 4.076 4.350 -0.001 0.000 0.199 120 E C 2.271 178.874 176.600 0.005 0.000 1.011 120 E CA 1.978 58.378 56.400 0.000 0.000 0.815 120 E CB -0.294 29.405 29.700 -0.002 0.000 0.755 120 E HN 0.706 nan 8.360 nan 0.000 0.451 121 S N 0.673 116.379 115.700 0.011 0.000 2.399 121 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 121 S C 1.671 176.293 174.600 0.036 0.000 1.022 121 S CA 1.214 59.423 58.200 0.014 0.000 0.983 121 S CB -0.260 62.947 63.200 0.012 0.000 0.803 121 S HN 0.153 nan 8.310 nan 0.000 0.480 122 N N 1.983 120.715 118.700 0.054 0.000 2.084 122 N HA 0.081 4.820 4.740 -0.001 0.000 0.190 122 N C 1.763 177.369 175.510 0.160 0.000 1.030 122 N CA 1.679 54.795 53.050 0.111 0.000 0.849 122 N CB -0.598 37.932 38.487 0.072 0.000 1.012 122 N HN 0.490 nan 8.380 nan 0.000 0.423 123 I N 0.743 121.353 120.570 0.066 0.000 2.226 123 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 123 I C 2.572 178.691 176.117 0.004 0.000 1.100 123 I CA 0.785 62.100 61.300 0.026 0.000 1.374 123 I CB -0.148 37.830 38.000 -0.038 0.000 1.057 123 I HN 0.098 nan 8.210 nan 0.000 0.413 124 R N 0.946 121.440 120.500 -0.010 0.000 2.105 124 R HA -0.183 4.156 4.340 -0.001 0.000 0.239 124 R C 1.968 178.243 176.300 -0.040 0.000 1.135 124 R CA 1.382 57.461 56.100 -0.035 0.000 0.967 124 R CB -0.091 30.192 30.300 -0.028 0.000 0.861 124 R HN 0.397 nan 8.270 nan 0.000 0.442 125 E N -0.952 119.228 120.200 -0.035 0.000 2.409 125 E HA -0.108 4.241 4.350 -0.001 0.000 0.198 125 E C -0.227 176.134 176.600 -0.399 0.000 1.024 125 E CA 0.749 57.039 56.400 -0.185 0.000 0.861 125 E CB 0.113 29.690 29.700 -0.205 0.000 0.788 125 E HN 0.438 nan 8.360 nan 0.000 0.521 139 A N 1.912 124.810 122.820 0.130 0.000 2.558 139 A HA 0.110 4.429 4.320 -0.001 0.000 0.262 139 A C 0.258 177.936 177.584 0.156 0.000 1.049 139 A CA 0.648 52.754 52.037 0.115 0.000 0.804 139 A CB -0.642 18.416 19.000 0.096 0.000 0.957 139 A HN 0.489 nan 8.150 nan 0.000 0.520 140 S N 3.467 119.191 115.700 0.041 0.000 2.614 140 S HA 0.535 5.004 4.470 -0.001 0.000 0.265 140 S C -2.533 171.991 174.600 -0.127 0.000 1.303 140 S CA -1.280 56.824 58.200 -0.160 0.000 1.000 140 S CB -0.009 63.061 63.200 -0.215 0.000 0.935 140 S HN 0.581 nan 8.310 nan 0.000 0.551 141 P HA 0.239 nan 4.420 nan 0.000 0.268 141 P C -0.516 176.747 177.300 -0.062 0.000 1.204 141 P CA -0.177 62.864 63.100 -0.097 0.000 0.768 141 P CB 0.344 31.966 31.700 -0.129 0.000 0.842 142 K N 2.141 122.535 120.400 -0.010 0.000 2.172 142 K HA 0.376 4.696 4.320 -0.001 0.000 0.276 142 K C -0.639 175.961 176.600 0.000 0.000 1.013 142 K CA -0.682 55.605 56.287 0.001 0.000 0.913 142 K CB 1.317 33.834 32.500 0.028 0.000 1.055 142 K HN 0.157 nan 8.250 nan 0.000 0.461 143 V N 3.528 123.441 119.914 -0.000 0.000 2.394 143 V HA 0.373 4.493 4.120 -0.001 0.000 0.282 143 V C -0.235 175.869 176.094 0.017 0.000 1.031 143 V CA -0.830 61.474 62.300 0.006 0.000 0.881 143 V CB 1.680 33.504 31.823 0.003 0.000 0.982 143 V HN 0.367 nan 8.190 nan 0.000 0.451 144 V N 6.994 126.925 119.914 0.028 0.000 2.623 144 V HA 0.428 4.547 4.120 -0.001 0.000 0.304 144 V C -2.529 173.602 176.094 0.061 0.000 1.054 144 V CA -1.946 60.379 62.300 0.040 0.000 0.882 144 V CB 2.443 34.294 31.823 0.045 0.000 1.002 144 V HN 0.696 nan 8.190 nan 0.000 0.424 145 P HA 0.259 nan 4.420 nan 0.000 0.271 145 P C -1.463 175.916 177.300 0.132 0.000 1.218 145 P CA 0.030 63.147 63.100 0.029 0.000 0.780 145 P CB 0.196 31.870 31.700 -0.043 0.000 0.901 146 Y N 1.490 121.762 120.300 -0.047 0.000 2.287 146 Y HA 0.290 4.839 4.550 -0.001 0.000 0.321 146 Y C -0.547 175.351 175.900 -0.002 0.000 1.173 146 Y CA -0.953 57.150 58.100 0.006 0.000 1.124 146 Y CB 1.353 39.866 38.460 0.088 0.000 1.201 146 Y HN 0.214 nan 8.280 nan 0.000 0.421 147 R N 5.787 125.959 120.500 -0.546 0.000 2.248 147 R HA 0.153 4.492 4.340 -0.001 0.000 0.328 147 R C -0.773 175.099 176.300 -0.714 0.000 1.067 147 R CA -0.399 55.395 56.100 -0.510 0.000 0.924 147 R CB 0.308 30.410 30.300 -0.330 0.000 1.013 147 R HN 0.615 nan 8.270 nan 0.000 0.454 148 W N 4.650 125.635 121.300 -0.526 0.000 2.513 148 W HA 0.036 4.695 4.660 -0.001 0.000 0.339 148 W C 1.277 177.672 176.519 -0.206 0.000 1.257 148 W CA 1.073 58.217 57.345 -0.334 0.000 1.280 148 W CB -0.659 28.768 29.460 -0.055 0.000 1.214 148 W HN 0.991 nan 8.180 nan 0.000 0.567 149 G N 1.627 110.493 108.800 0.111 0.000 2.284 149 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 149 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 149 G C 0.127 175.085 174.900 0.097 0.000 1.009 149 G CA -0.076 45.099 45.100 0.126 0.000 0.625 149 G HN 0.432 nan 8.290 nan 0.000 0.501 150 D N 1.371 121.774 120.400 0.005 0.000 2.382 150 D HA 0.470 5.109 4.640 -0.001 0.000 0.240 150 D C 1.150 177.598 176.300 0.247 0.000 1.146 150 D CA 0.774 54.817 54.000 0.071 0.000 0.897 150 D CB 1.226 42.020 40.800 -0.011 0.000 1.197 150 D HN 0.598 nan 8.370 nan 0.000 0.432 151 S N 1.401 117.221 115.700 0.200 0.000 2.562 151 S HA 0.176 4.645 4.470 -0.001 0.000 0.281 151 S C -1.650 173.109 174.600 0.264 0.000 1.333 151 S CA -0.937 57.387 58.200 0.206 0.000 1.052 151 S CB 1.154 64.429 63.200 0.126 0.000 0.884 151 S HN 0.290 nan 8.310 nan 0.000 0.506 152 P HA 0.168 nan 4.420 nan 0.000 0.253 152 P C 0.333 177.675 177.300 0.071 0.000 1.260 152 P CA 0.024 63.175 63.100 0.085 0.000 0.800 152 P CB 0.025 31.712 31.700 -0.021 0.000 1.162 153 D N 1.107 121.557 120.400 0.084 0.000 2.157 153 D HA -0.198 4.442 4.640 -0.001 0.000 0.191 153 D C 2.134 178.466 176.300 0.052 0.000 1.004 153 D CA 2.224 56.259 54.000 0.058 0.000 0.854 153 D CB -0.565 40.267 40.800 0.054 0.000 0.936 153 D HN 0.266 nan 8.370 nan 0.000 0.446 154 S N -0.676 115.064 115.700 0.067 0.000 2.423 154 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 154 S C 2.057 176.689 174.600 0.054 0.000 1.014 154 S CA 0.521 58.755 58.200 0.057 0.000 0.965 154 S CB -0.351 62.887 63.200 0.064 0.000 0.785 154 S HN 0.161 nan 8.310 nan 0.000 0.495 155 L N 1.409 122.665 121.223 0.055 0.000 2.056 155 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 155 L C 2.976 179.888 176.870 0.071 0.000 1.078 155 L CA 1.779 56.654 54.840 0.059 0.000 0.749 155 L CB -0.582 41.494 42.059 0.030 0.000 0.901 155 L HN 0.390 nan 8.230 nan 0.000 0.433 156 Q N -1.272 118.556 119.800 0.046 0.000 2.172 156 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 156 Q C 2.321 178.329 176.000 0.013 0.000 0.964 156 Q CA 0.877 56.691 55.803 0.017 0.000 0.855 156 Q CB -0.080 28.659 28.738 0.001 0.000 0.918 156 Q HN 0.402 nan 8.270 nan 0.000 0.444 157 R N -0.332 120.181 120.500 0.023 0.000 2.090 157 R HA -0.029 4.310 4.340 -0.001 0.000 0.228 157 R C 2.069 178.382 176.300 0.022 0.000 1.110 157 R CA 0.965 57.077 56.100 0.019 0.000 0.973 157 R CB -0.080 30.233 30.300 0.021 0.000 0.869 157 R HN 0.255 nan 8.270 nan 0.000 0.440 158 C N -0.630 118.689 119.300 0.032 0.000 2.495 158 C HA 0.030 4.489 4.460 -0.001 0.000 0.275 158 C C 2.415 177.427 174.990 0.037 0.000 1.392 158 C CA 1.222 60.260 59.018 0.033 0.000 1.766 158 C CB -0.287 27.476 27.740 0.039 0.000 1.933 158 C HN 0.651 nan 8.230 nan 0.000 0.519 159 T N -4.582 109.998 114.554 0.044 0.000 2.954 159 T HA 0.342 4.691 4.350 -0.001 0.000 0.252 159 T C 1.316 176.029 174.700 0.022 0.000 0.983 159 T CA 1.047 63.178 62.100 0.052 0.000 0.941 159 T CB 0.143 69.076 68.868 0.108 0.000 1.141 159 T HN 0.781 nan 8.240 nan 0.000 0.500 160 G N 1.597 110.398 108.800 0.002 0.000 2.248 160 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.263 160 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.263 160 G C -0.345 174.519 174.900 -0.061 0.000 1.082 160 G CA 0.162 45.249 45.100 -0.022 0.000 0.863 160 G HN 0.685 nan 8.290 nan 0.000 0.495 161 L N -0.567 120.596 121.223 -0.101 0.000 2.476 161 L HA 0.355 4.694 4.340 -0.001 0.000 0.269 161 L C 1.247 177.959 176.870 -0.263 0.000 0.965 161 L CA -1.222 53.479 54.840 -0.231 0.000 0.845 161 L CB 1.630 43.447 42.059 -0.403 0.000 1.259 161 L HN 0.059 nan 8.230 nan 0.000 0.403 162 Q N 2.235 121.900 119.800 -0.226 0.000 1.889 162 Q HA 0.027 4.366 4.340 -0.001 0.000 0.211 162 Q C 0.303 176.161 176.000 -0.235 0.000 0.988 162 Q CA 1.483 57.185 55.803 -0.168 0.000 0.861 162 Q CB 0.124 28.796 28.738 -0.111 0.000 0.922 162 Q HN 0.586 nan 8.270 nan 0.000 0.425 163 R N -1.392 118.935 120.500 -0.288 0.000 2.960 163 R HA 0.616 4.955 4.340 -0.001 0.000 0.249 163 R C -0.816 175.215 176.300 -0.449 0.000 1.192 163 R CA -0.651 55.328 56.100 -0.201 0.000 1.035 163 R CB 0.937 31.250 30.300 0.022 0.000 1.234 163 R HN -0.031 nan 8.270 nan 0.000 0.493 164 F N 0.041 120.015 119.950 0.040 0.000 2.563 164 F HA 0.293 4.819 4.527 -0.001 0.000 0.316 164 F C 1.244 177.071 175.800 0.044 0.000 1.076 164 F CA -0.741 57.277 58.000 0.030 0.000 0.921 164 F CB 2.237 41.245 39.000 0.013 0.000 1.209 164 F HN 0.412 nan 8.300 nan 0.000 0.462 165 Q N 0.411 120.334 119.800 0.205 0.000 2.187 165 Q HA 0.088 4.428 4.340 -0.001 0.000 0.199 165 Q C -0.343 175.724 176.000 0.110 0.000 0.957 165 Q CA 0.856 56.737 55.803 0.129 0.000 0.857 165 Q CB 0.369 29.159 28.738 0.087 0.000 0.929 165 Q HN 0.344 nan 8.270 nan 0.000 0.453 166 V N 0.915 120.903 119.914 0.124 0.000 2.540 166 V HA 0.363 4.482 4.120 -0.001 0.000 0.302 166 V C -0.569 175.544 176.094 0.033 0.000 1.035 166 V CA -0.789 61.540 62.300 0.048 0.000 0.873 166 V CB 2.111 33.949 31.823 0.024 0.000 0.992 166 V HN -0.169 nan 8.190 nan 0.000 0.428 167 V N 5.732 125.634 119.914 -0.020 0.000 2.540 167 V HA 0.526 4.645 4.120 -0.001 0.000 0.302 167 V C -0.432 175.620 176.094 -0.071 0.000 1.035 167 V CA -0.525 61.733 62.300 -0.069 0.000 0.873 167 V CB 1.878 33.668 31.823 -0.056 0.000 0.992 167 V HN 0.655 nan 8.190 nan 0.000 0.428 168 L N 5.856 127.035 121.223 -0.074 0.000 2.296 168 L HA 0.594 4.934 4.340 -0.001 0.000 0.286 168 L C -1.088 175.764 176.870 -0.030 0.000 1.023 168 L CA -0.559 54.260 54.840 -0.035 0.000 0.812 168 L CB 1.597 43.646 42.059 -0.016 0.000 1.223 168 L HN 0.454 nan 8.230 nan 0.000 0.421 169 L N 4.118 125.339 121.223 -0.004 0.000 2.457 169 L HA 0.480 4.820 4.340 -0.001 0.000 0.252 169 L C 0.182 177.079 176.870 0.046 0.000 1.132 169 L CA 0.090 54.913 54.840 -0.028 0.000 0.938 169 L CB 1.458 43.456 42.059 -0.102 0.000 1.246 169 L HN 0.615 nan 8.230 nan 0.000 0.476 170 A N 0.870 123.729 122.820 0.065 0.000 2.269 170 A HA 0.466 4.786 4.320 -0.001 0.000 0.302 170 A C 0.383 178.033 177.584 0.110 0.000 1.266 170 A CA -0.237 51.863 52.037 0.105 0.000 0.894 170 A CB 0.069 19.121 19.000 0.088 0.000 1.147 170 A HN 0.674 nan 8.150 nan 0.000 0.537 171 D N 1.330 121.819 120.400 0.148 0.000 2.697 171 D HA -0.137 4.502 4.640 -0.001 0.000 0.235 171 D C 0.227 176.606 176.300 0.132 0.000 1.167 171 D CA 1.007 55.105 54.000 0.164 0.000 0.656 171 D CB -0.655 40.242 40.800 0.161 0.000 1.025 171 D HN 0.639 nan 8.370 nan 0.000 0.419 172 L N -0.585 120.669 121.223 0.052 0.000 2.769 172 L HA 0.178 4.517 4.340 -0.001 0.000 0.240 172 L C 1.930 178.781 176.870 -0.032 0.000 1.163 172 L CA -0.124 54.737 54.840 0.035 0.000 0.962 172 L CB 0.207 42.172 42.059 -0.157 0.000 1.258 172 L HN 0.082 nan 8.230 nan 0.000 0.513 173 L N -1.018 120.182 121.223 -0.038 0.000 2.640 173 L HA 0.109 4.448 4.340 -0.001 0.000 0.230 173 L C 2.214 179.214 176.870 0.218 0.000 1.123 173 L CA 0.241 55.056 54.840 -0.042 0.000 0.900 173 L CB 0.053 41.901 42.059 -0.352 0.000 1.146 173 L HN 0.243 nan 8.230 nan 0.000 0.484 174 S N -0.317 115.507 115.700 0.207 0.000 2.555 174 S HA -0.074 4.395 4.470 -0.001 0.000 0.230 174 S C 0.442 175.186 174.600 0.241 0.000 0.978 174 S CA 0.240 58.570 58.200 0.217 0.000 0.934 174 S CB -0.351 62.965 63.200 0.192 0.000 0.766 174 S HN 0.321 nan 8.310 nan 0.000 0.533 175 F N 2.310 122.303 119.950 0.072 0.000 2.366 175 F HA 0.456 4.982 4.527 -0.001 0.000 0.366 175 F C 0.970 176.708 175.800 -0.105 0.000 1.096 175 F CA -1.112 56.885 58.000 -0.005 0.000 1.060 175 F CB 0.876 39.875 39.000 -0.003 0.000 1.282 175 F HN -0.095 nan 8.300 nan 0.000 0.450 176 H N 2.074 120.644 119.070 -0.833 0.000 2.422 176 H HA -0.129 4.426 4.556 -0.001 0.000 0.298 176 H C 1.757 176.582 175.328 -0.839 0.000 1.098 176 H CA 1.538 56.934 56.048 -1.086 0.000 1.315 176 H CB 0.226 29.593 29.762 -0.659 0.000 1.382 176 H HN 0.608 nan 8.280 nan 0.000 0.523 177 Q N -0.500 118.867 119.800 -0.720 0.000 2.437 177 Q HA 0.081 4.420 4.340 -0.001 0.000 0.210 177 Q C 1.798 177.777 176.000 -0.035 0.000 0.972 177 Q CA 0.901 56.499 55.803 -0.342 0.000 0.903 177 Q CB 0.116 28.671 28.738 -0.306 0.000 0.967 177 Q HN 0.475 nan 8.270 nan 0.000 0.486 178 A N -1.216 121.646 122.820 0.070 0.000 2.308 178 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 178 A C 1.286 179.037 177.584 0.278 0.000 1.216 178 A CA -0.095 52.120 52.037 0.298 0.000 0.864 178 A CB -0.328 19.004 19.000 0.554 0.000 0.902 178 A HN 0.372 nan 8.150 nan 0.000 0.499 179 H N -0.355 118.754 119.070 0.066 0.000 2.289 179 H HA -0.213 4.343 4.556 -0.001 0.000 0.296 179 H C 1.981 177.393 175.328 0.141 0.000 1.091 179 H CA 1.526 57.621 56.048 0.079 0.000 1.274 179 H CB 0.114 29.913 29.762 0.060 0.000 1.364 179 H HN 0.638 nan 8.280 nan 0.000 0.490 180 D N 0.331 120.856 120.400 0.207 0.000 2.123 180 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 180 D C 2.292 178.672 176.300 0.135 0.000 0.992 180 D CA 1.245 55.319 54.000 0.124 0.000 0.833 180 D CB -0.144 40.700 40.800 0.075 0.000 0.954 180 D HN 0.372 nan 8.370 nan 0.000 0.455 181 A N 0.145 123.069 122.820 0.173 0.000 1.883 181 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 181 A C 2.420 180.104 177.584 0.166 0.000 1.186 181 A CA 1.301 53.461 52.037 0.204 0.000 0.624 181 A CB -0.988 18.194 19.000 0.304 0.000 0.822 181 A HN 0.396 nan 8.150 nan 0.000 0.444 182 L N -1.209 120.059 121.223 0.074 0.000 2.017 182 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 182 L C 2.581 179.450 176.870 -0.003 0.000 1.073 182 L CA 1.393 56.124 54.840 -0.182 0.000 0.745 182 L CB -0.491 41.298 42.059 -0.450 0.000 0.894 182 L HN 0.515 nan 8.230 nan 0.000 0.432 183 L N 0.061 121.363 121.223 0.132 0.000 1.990 183 L HA -0.252 4.087 4.340 -0.001 0.000 0.213 183 L C 2.682 179.565 176.870 0.022 0.000 1.072 183 L CA 1.847 56.718 54.840 0.050 0.000 0.755 183 L CB -0.562 41.480 42.059 -0.028 0.000 0.889 183 L HN 0.103 nan 8.230 nan 0.000 0.432 184 R N -0.851 119.686 120.500 0.062 0.000 2.127 184 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 184 R C 2.198 178.573 176.300 0.126 0.000 1.134 184 R CA 1.439 57.593 56.100 0.090 0.000 0.975 184 R CB -0.471 29.892 30.300 0.105 0.000 0.865 184 R HN 0.475 nan 8.270 nan 0.000 0.447 185 S N 0.358 116.142 115.700 0.140 0.000 2.345 185 S HA -0.105 4.364 4.470 -0.001 0.000 0.220 185 S C 2.140 176.803 174.600 0.104 0.000 1.031 185 S CA 1.250 59.572 58.200 0.203 0.000 0.996 185 S CB -0.285 63.068 63.200 0.256 0.000 0.882 185 S HN 0.059 nan 8.310 nan 0.000 0.445 186 V N 2.124 122.050 119.914 0.020 0.000 2.332 186 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 186 V C 1.314 177.385 176.094 -0.038 0.000 1.055 186 V CA 1.441 63.720 62.300 -0.034 0.000 1.038 186 V CB -0.601 31.171 31.823 -0.086 0.000 0.651 186 V HN 0.383 nan 8.190 nan 0.000 0.450 190 L N 2.452 123.843 121.223 0.279 0.000 2.281 190 L HA 0.731 5.071 4.340 -0.001 0.000 0.285 190 L C 0.830 177.980 176.870 0.467 0.000 1.074 190 L CA -0.037 54.992 54.840 0.316 0.000 0.817 190 L CB 1.182 43.330 42.059 0.148 0.000 1.168 190 L HN 0.134 nan 8.230 nan 0.000 0.434 191 A N 6.147 129.153 122.820 0.309 0.000 2.567 191 A HA 0.201 4.520 4.320 -0.001 0.000 0.240 191 A C 0.114 177.809 177.584 0.184 0.000 1.053 191 A CA -0.038 52.110 52.037 0.185 0.000 0.755 191 A CB -0.559 18.502 19.000 0.101 0.000 0.978 191 A HN 0.790 nan 8.150 nan 0.000 0.507 192 L N 4.809 125.980 121.223 -0.087 0.000 2.461 192 L HA 0.150 4.490 4.340 -0.001 0.000 0.272 192 L C -0.869 175.845 176.870 -0.259 0.000 1.197 192 L CA -1.476 53.100 54.840 -0.440 0.000 0.836 192 L CB 0.379 42.178 42.059 -0.434 0.000 1.105 192 L HN 0.573 nan 8.230 nan 0.000 0.477 193 P HA -0.255 nan 4.420 nan 0.000 0.217 193 P C 1.151 178.391 177.300 -0.099 0.000 1.148 193 P CA 1.669 64.701 63.100 -0.114 0.000 0.828 193 P CB 0.105 31.745 31.700 -0.099 0.000 0.783 194 A N -0.417 122.317 122.820 -0.143 0.000 2.070 194 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 194 A C 2.089 179.629 177.584 -0.075 0.000 1.159 194 A CA 1.567 53.542 52.037 -0.102 0.000 0.656 194 A CB -0.746 18.183 19.000 -0.119 0.000 0.800 194 A HN 0.211 nan 8.150 nan 0.000 0.453 195 N N -1.554 117.101 118.700 -0.075 0.000 2.503 195 N HA 0.056 4.795 4.740 -0.001 0.000 0.210 195 N C -0.765 174.730 175.510 -0.026 0.000 1.077 195 N CA 0.420 53.440 53.050 -0.049 0.000 0.855 195 N CB 0.563 39.017 38.487 -0.055 0.000 1.323 195 N HN 0.379 nan 8.380 nan 0.000 0.452 196 D N 0.575 120.966 120.400 -0.015 0.000 2.375 196 D HA 0.220 4.859 4.640 -0.001 0.000 0.241 196 D C -2.126 174.197 176.300 0.038 0.000 1.361 196 D CA -1.512 52.497 54.000 0.015 0.000 0.995 196 D CB 2.076 42.894 40.800 0.030 0.000 1.312 196 D HN -0.093 nan 8.370 nan 0.000 0.576 197 P HA 0.002 nan 4.420 nan 0.000 0.231 197 P C 1.000 178.337 177.300 0.063 0.000 1.168 197 P CA 0.483 63.611 63.100 0.048 0.000 0.779 197 P CB 0.440 32.156 31.700 0.026 0.000 0.844 198 T N -0.917 113.666 114.554 0.049 0.000 3.163 198 T HA 0.412 4.761 4.350 -0.001 0.000 0.252 198 T C 0.591 175.314 174.700 0.039 0.000 1.056 198 T CA -0.376 61.747 62.100 0.038 0.000 0.947 198 T CB -0.723 68.161 68.868 0.027 0.000 1.016 198 T HN 0.008 nan 8.240 nan 0.000 0.554 199 A N 1.380 124.244 122.820 0.073 0.000 2.409 199 A HA 0.599 4.918 4.320 -0.001 0.000 0.262 199 A C 0.139 177.749 177.584 0.042 0.000 1.113 199 A CA -0.440 51.646 52.037 0.082 0.000 0.790 199 A CB 0.156 19.250 19.000 0.156 0.000 1.046 199 A HN 0.519 nan 8.150 nan 0.000 0.496 200 V N -0.798 119.104 119.914 -0.019 0.000 3.001 200 V HA 0.919 5.038 4.120 -0.001 0.000 0.314 200 V C 0.070 176.102 176.094 -0.104 0.000 1.099 200 V CA -0.603 61.639 62.300 -0.097 0.000 0.989 200 V CB 1.473 33.173 31.823 -0.205 0.000 1.040 200 V HN 1.510 nan 8.190 nan 0.000 0.434 201 A N 3.628 126.371 122.820 -0.128 0.000 2.271 201 A HA 0.823 5.142 4.320 -0.001 0.000 0.317 201 A C -0.559 176.954 177.584 -0.119 0.000 1.245 201 A CA -0.587 51.390 52.037 -0.101 0.000 0.857 201 A CB 0.402 19.355 19.000 -0.078 0.000 1.175 201 A HN 0.923 nan 8.150 nan 0.000 0.512 202 L N 3.688 124.825 121.223 -0.143 0.000 2.257 202 L HA 0.435 4.774 4.340 -0.001 0.000 0.290 202 L C -0.659 176.261 176.870 0.082 0.000 1.044 202 L CA -0.657 54.073 54.840 -0.183 0.000 0.810 202 L CB 1.266 43.117 42.059 -0.347 0.000 1.193 202 L HN 0.409 nan 8.230 nan 0.000 0.425 203 V N 2.385 122.459 119.914 0.267 0.000 2.435 203 V HA 0.502 4.621 4.120 -0.001 0.000 0.290 203 V C 0.174 176.580 176.094 0.520 0.000 1.030 203 V CA -0.344 62.189 62.300 0.389 0.000 0.881 203 V CB 1.839 34.002 31.823 0.566 0.000 0.983 203 V HN 0.715 nan 8.190 nan 0.000 0.445 204 T N 5.781 120.586 114.554 0.418 0.000 2.848 204 T HA 0.779 5.129 4.350 -0.001 0.000 0.285 204 T C -0.937 174.013 174.700 0.417 0.000 0.995 204 T CA -0.275 62.050 62.100 0.375 0.000 0.970 204 T CB 1.062 70.084 68.868 0.256 0.000 0.976 204 T HN 0.616 nan 8.240 nan 0.000 0.441 205 F N -0.358 119.725 119.950 0.221 0.000 2.608 205 F HA 0.738 5.264 4.527 -0.001 0.000 0.309 205 F C -0.452 175.469 175.800 0.200 0.000 1.103 205 F CA -0.996 57.111 58.000 0.179 0.000 0.954 205 F CB 0.850 39.938 39.000 0.147 0.000 1.267 205 F HN 0.315 nan 8.300 nan 0.000 0.444 206 T N 2.412 117.117 114.554 0.251 0.000 2.909 206 T HA 0.286 4.636 4.350 -0.001 0.000 0.289 206 T C -1.343 173.527 174.700 0.284 0.000 1.005 206 T CA -0.223 61.947 62.100 0.117 0.000 1.084 206 T CB 0.442 69.349 68.868 0.066 0.000 0.975 206 T HN 0.788 nan 8.240 nan 0.000 0.509 207 H N 1.139 120.205 119.070 -0.006 0.000 2.966 207 H HA 0.221 4.777 4.556 -0.001 0.000 0.347 207 H C -0.513 174.786 175.328 -0.049 0.000 1.048 207 H CA -0.587 55.541 56.048 0.132 0.000 1.295 207 H CB 0.958 30.891 29.762 0.285 0.000 1.744 207 H HN 0.769 nan 8.280 nan 0.000 0.513 208 H N 4.860 123.848 119.070 -0.137 0.000 2.503 208 H HA 0.245 4.800 4.556 -0.001 0.000 0.296 208 H C -0.162 175.018 175.328 -0.247 0.000 1.097 208 H CA -0.184 55.782 56.048 -0.136 0.000 1.055 208 H CB 0.724 30.466 29.762 -0.034 0.000 1.580 208 H HN 0.386 nan 8.280 nan 0.000 0.546 209 R N 0.401 120.623 120.500 -0.464 0.000 2.698 209 R HA 0.213 4.552 4.340 -0.001 0.000 0.275 209 R C -1.845 174.303 176.300 -0.253 0.000 1.001 209 R CA -1.513 54.406 56.100 -0.301 0.000 0.896 209 R CB 1.773 31.944 30.300 -0.215 0.000 1.218 209 R HN -0.055 nan 8.270 nan 0.000 0.462 210 P HA -0.123 nan 4.420 nan 0.000 0.217 210 P C -0.493 176.667 177.300 -0.234 0.000 1.150 210 P CA 1.375 64.350 63.100 -0.210 0.000 0.832 210 P CB 0.220 31.731 31.700 -0.315 0.000 0.787 211 H N -1.023 118.171 119.070 0.208 0.000 2.466 211 H HA 0.382 4.938 4.556 -0.001 0.000 0.338 211 H C 0.009 175.562 175.328 0.375 0.000 1.091 211 H CA -0.899 55.298 56.048 0.248 0.000 1.207 211 H CB 0.896 30.747 29.762 0.148 0.000 1.466 211 H HN -0.131 nan 8.280 nan 0.000 0.493 212 L N 2.970 124.402 121.223 0.348 0.000 2.500 212 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 212 L C 0.733 177.677 176.870 0.124 0.000 1.149 212 L CA -0.242 54.658 54.840 0.100 0.000 0.897 212 L CB 0.142 42.176 42.059 -0.042 0.000 1.178 212 L HN 0.722 nan 8.230 nan 0.000 0.473 213 A N 3.215 126.105 122.820 0.116 0.000 2.378 213 A HA 0.252 4.571 4.320 -0.001 0.000 0.293 213 A C 1.154 178.768 177.584 0.049 0.000 1.250 213 A CA -0.299 51.798 52.037 0.101 0.000 0.915 213 A CB 0.512 19.589 19.000 0.130 0.000 1.402 213 A HN 0.824 nan 8.150 nan 0.000 0.502 214 E N -0.262 119.968 120.200 0.050 0.000 2.013 214 E HA -0.308 4.041 4.350 -0.001 0.000 0.202 214 E C 1.864 178.481 176.600 0.028 0.000 1.018 214 E CA 2.297 58.716 56.400 0.032 0.000 0.834 214 E CB -0.235 29.486 29.700 0.035 0.000 0.770 214 E HN 0.635 nan 8.360 nan 0.000 0.459 215 R N 0.942 121.484 120.500 0.070 0.000 2.193 215 R HA -0.074 4.266 4.340 -0.001 0.000 0.229 215 R C 1.628 177.994 176.300 0.110 0.000 1.110 215 R CA 1.681 57.867 56.100 0.144 0.000 0.988 215 R CB -0.555 29.876 30.300 0.219 0.000 0.871 215 R HN 0.257 nan 8.270 nan 0.000 0.458 216 D N 0.704 121.122 120.400 0.031 0.000 2.218 216 D HA -0.059 4.580 4.640 -0.001 0.000 0.204 216 D C 1.245 177.403 176.300 -0.237 0.000 0.976 216 D CA 1.128 55.084 54.000 -0.074 0.000 0.853 216 D CB 0.153 40.870 40.800 -0.137 0.000 0.939 216 D HN 0.330 nan 8.370 nan 0.000 0.481 217 L N -0.091 121.026 121.223 -0.178 0.000 2.808 217 L HA 0.296 4.635 4.340 -0.001 0.000 0.246 217 L C 2.130 178.883 176.870 -0.195 0.000 1.153 217 L CA -0.177 54.546 54.840 -0.196 0.000 0.956 217 L CB 0.290 42.252 42.059 -0.161 0.000 1.270 217 L HN -0.156 nan 8.230 nan 0.000 0.528 218 A N 1.077 123.773 122.820 -0.208 0.000 1.896 218 A HA -0.323 3.996 4.320 -0.001 0.000 0.220 218 A C 2.100 179.460 177.584 -0.374 0.000 1.206 218 A CA 2.156 54.051 52.037 -0.236 0.000 0.647 218 A CB -0.868 17.971 19.000 -0.269 0.000 0.828 218 A HN 0.487 nan 8.150 nan 0.000 0.455 219 F N -0.310 119.128 119.950 -0.853 0.000 2.091 219 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 219 F C 1.954 177.249 175.800 -0.841 0.000 1.103 219 F CA 2.225 59.513 58.000 -1.185 0.000 1.228 219 F CB -0.295 37.638 39.000 -1.779 0.000 0.984 219 F HN 0.241 nan 8.300 nan 0.000 0.477 220 F N 0.186 119.773 119.950 -0.604 0.000 2.186 220 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 220 F C 2.479 178.056 175.800 -0.371 0.000 1.090 220 F CA 1.212 58.892 58.000 -0.533 0.000 1.307 220 F CB -0.812 37.899 39.000 -0.481 0.000 1.019 220 F HN -0.236 nan 8.300 nan 0.000 0.489 221 R N 0.166 120.580 120.500 -0.143 0.000 2.083 221 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 221 R C 2.134 178.330 176.300 -0.173 0.000 1.137 221 R CA 1.492 57.524 56.100 -0.113 0.000 0.951 221 R CB -0.853 29.392 30.300 -0.092 0.000 0.851 221 R HN 0.217 nan 8.270 nan 0.000 0.434 222 L N 0.424 121.484 121.223 -0.272 0.000 2.042 222 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 222 L C 2.017 178.703 176.870 -0.307 0.000 1.076 222 L CA 1.583 56.260 54.840 -0.270 0.000 0.749 222 L CB -0.292 41.588 42.059 -0.298 0.000 0.893 222 L HN -0.032 nan 8.230 nan 0.000 0.432 223 V N 0.237 119.870 119.914 -0.469 0.000 2.343 223 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 223 V C 2.282 178.258 176.094 -0.198 0.000 1.051 223 V CA 2.010 64.072 62.300 -0.398 0.000 1.036 223 V CB -0.870 30.643 31.823 -0.515 0.000 0.654 223 V HN 0.544 nan 8.190 nan 0.000 0.451 224 N N 0.229 118.848 118.700 -0.135 0.000 2.331 224 N HA -0.034 4.705 4.740 -0.001 0.000 0.180 224 N C 1.852 177.329 175.510 -0.055 0.000 1.019 224 N CA 1.383 54.396 53.050 -0.062 0.000 0.881 224 N CB -0.287 38.190 38.487 -0.017 0.000 0.972 224 N HN 0.498 nan 8.380 nan 0.000 0.435 225 A N 1.211 123.986 122.820 -0.074 0.000 1.845 225 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 225 A C 1.096 178.654 177.584 -0.044 0.000 1.195 225 A CA 0.739 52.744 52.037 -0.054 0.000 0.616 225 A CB -0.686 18.277 19.000 -0.062 0.000 0.832 225 A HN 0.250 nan 8.150 nan 0.000 0.443 226 D N -0.344 120.020 120.400 -0.060 0.000 2.506 226 D HA 0.158 4.797 4.640 -0.001 0.000 0.234 226 D C 1.315 177.598 176.300 -0.028 0.000 1.143 226 D CA 0.796 54.771 54.000 -0.041 0.000 0.871 226 D CB 1.115 41.878 40.800 -0.062 0.000 1.190 226 D HN 0.104 nan 8.370 nan 0.000 0.459 227 G N 2.930 111.732 108.800 0.002 0.000 2.394 227 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.215 227 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.215 227 G C 1.473 176.396 174.900 0.038 0.000 1.165 227 G CA 0.917 46.029 45.100 0.020 0.000 0.784 227 G HN 0.641 nan 8.290 nan 0.000 0.535 228 A N -0.242 122.615 122.820 0.062 0.000 1.978 228 A HA 0.253 4.572 4.320 -0.001 0.000 0.220 228 A C 1.098 178.750 177.584 0.113 0.000 1.170 228 A CA 0.770 52.904 52.037 0.161 0.000 0.636 228 A CB -0.232 18.916 19.000 0.247 0.000 0.810 228 A HN 0.349 nan 8.150 nan 0.000 0.448 229 L N -0.816 120.370 121.223 -0.063 0.000 2.341 229 L HA 0.541 4.880 4.340 -0.001 0.000 0.267 229 L C -0.716 176.110 176.870 -0.073 0.000 1.009 229 L CA -0.863 53.885 54.840 -0.154 0.000 0.819 229 L CB 1.918 43.774 42.059 -0.338 0.000 1.323 229 L HN 0.091 nan 8.230 nan 0.000 0.425 230 I N 1.351 121.892 120.570 -0.048 0.000 2.359 230 I HA 0.564 4.733 4.170 -0.001 0.000 0.294 230 I C 0.106 176.229 176.117 0.010 0.000 0.987 230 I CA -0.538 60.756 61.300 -0.009 0.000 1.225 230 I CB 1.708 39.713 38.000 0.008 0.000 1.366 230 I HN 0.609 nan 8.210 nan 0.000 0.466 231 A N 6.281 129.146 122.820 0.075 0.000 2.276 231 A HA 0.715 5.035 4.320 -0.001 0.000 0.316 231 A C -0.428 177.301 177.584 0.242 0.000 1.229 231 A CA -0.430 51.744 52.037 0.228 0.000 0.851 231 A CB 0.587 19.806 19.000 0.366 0.000 1.165 231 A HN 0.839 nan 8.150 nan 0.000 0.513 232 E N 2.627 122.902 120.200 0.125 0.000 2.383 232 E HA 0.472 4.821 4.350 -0.001 0.000 0.275 232 E C -3.012 173.068 176.600 -0.866 0.000 0.918 232 E CA -2.410 53.826 56.400 -0.274 0.000 0.764 232 E CB 1.544 31.137 29.700 -0.178 0.000 1.252 232 E HN 0.311 nan 8.360 nan 0.000 0.449 233 P HA -0.083 nan 4.420 nan 0.000 0.266 233 P C -0.720 176.264 177.300 -0.527 0.000 1.195 233 P CA 0.105 62.289 63.100 -1.526 0.000 0.768 233 P CB 0.396 31.491 31.700 -1.009 0.000 0.838 234 W N 5.669 126.664 121.300 -0.509 0.000 3.298 234 W HA 0.325 4.984 4.660 -0.001 0.000 0.239 234 W C -1.062 175.356 176.519 -0.168 0.000 1.082 234 W CA 0.809 58.012 57.345 -0.237 0.000 1.711 234 W CB -0.083 29.311 29.460 -0.110 0.000 0.944 234 W HN 0.124 nan 8.180 nan 0.000 0.712 235 L N 1.240 122.200 121.223 -0.439 0.000 2.341 235 L HA 0.382 4.721 4.340 -0.001 0.000 0.254 235 L C 0.564 177.240 176.870 -0.323 0.000 1.040 235 L CA -1.117 53.413 54.840 -0.516 0.000 0.837 235 L CB 1.847 43.387 42.059 -0.864 0.000 1.425 235 L HN -0.115 nan 8.230 nan 0.000 0.414 236 S N -0.098 115.441 115.700 -0.269 0.000 2.585 236 S HA 0.420 4.890 4.470 -0.001 0.000 0.273 236 S C -2.540 171.931 174.600 -0.215 0.000 1.339 236 S CA -1.045 57.038 58.200 -0.196 0.000 1.028 236 S CB 0.364 63.462 63.200 -0.169 0.000 0.906 236 S HN 0.279 nan 8.310 nan 0.000 0.528 237 P HA 0.224 nan 4.420 nan 0.000 0.268 237 P C -0.953 176.192 177.300 -0.257 0.000 1.208 237 P CA -0.095 62.806 63.100 -0.332 0.000 0.777 237 P CB 0.246 31.675 31.700 -0.452 0.000 0.875 238 L N 2.257 123.331 121.223 -0.248 0.000 2.329 238 L HA 0.307 4.647 4.340 -0.001 0.000 0.279 238 L C 0.864 177.638 176.870 -0.161 0.000 1.014 238 L CA -0.929 53.808 54.840 -0.172 0.000 0.814 238 L CB 1.247 43.232 42.059 -0.124 0.000 1.257 238 L HN 0.307 nan 8.230 nan 0.000 0.424 257 V N 3.730 123.485 119.914 -0.265 0.000 2.357 257 V HA 0.353 4.473 4.120 -0.001 0.000 0.284 257 V C -0.055 175.816 176.094 -0.373 0.000 1.018 257 V CA -0.617 61.537 62.300 -0.243 0.000 0.841 257 V CB 1.070 32.823 31.823 -0.117 0.000 0.991 257 V HN 0.650 nan 8.190 nan 0.000 0.437 258 H N 4.729 123.506 119.070 -0.488 0.000 2.551 258 H HA 0.525 5.081 4.556 -0.001 0.000 0.358 258 H C -0.203 175.049 175.328 -0.127 0.000 1.151 258 H CA -0.282 55.513 56.048 -0.423 0.000 1.374 258 H CB 1.371 30.638 29.762 -0.825 0.000 1.473 258 H HN 0.468 nan 8.280 nan 0.000 0.574 259 R N 2.375 123.019 120.500 0.239 0.000 2.467 259 R HA 0.146 4.485 4.340 -0.001 0.000 0.299 259 R C -1.227 175.375 176.300 0.504 0.000 1.120 259 R CA -0.523 55.765 56.100 0.314 0.000 0.940 259 R CB 1.083 31.323 30.300 -0.099 0.000 1.161 259 R HN 0.437 nan 8.270 nan 0.000 0.506 260 W N 2.439 123.978 121.300 0.398 0.000 2.762 260 W HA 0.525 5.185 4.660 -0.001 0.000 0.355 260 W C 0.222 176.919 176.519 0.296 0.000 1.124 260 W CA -0.684 56.813 57.345 0.254 0.000 1.141 260 W CB 1.191 30.580 29.460 -0.117 0.000 1.432 260 W HN 0.373 nan 8.180 nan 0.000 0.586 261 R N 0.749 121.443 120.500 0.325 0.000 2.740 261 R HA 0.850 5.189 4.340 -0.001 0.000 0.273 261 R C -1.917 174.456 176.300 0.121 0.000 0.998 261 R CA -0.870 55.285 56.100 0.091 0.000 0.900 261 R CB 1.253 31.417 30.300 -0.227 0.000 1.223 261 R HN 0.552 nan 8.270 nan 0.000 0.466 262 L N 1.908 123.153 121.223 0.037 0.000 2.354 262 L HA 0.730 5.070 4.340 -0.001 0.000 0.269 262 L C -0.088 176.707 176.870 -0.125 0.000 1.005 262 L CA -1.083 53.744 54.840 -0.021 0.000 0.819 262 L CB 1.976 44.013 42.059 -0.037 0.000 1.311 262 L HN 0.857 nan 8.230 nan 0.000 0.423 263 R N 0.100 120.504 120.500 -0.159 0.000 2.762 263 R HA 0.437 4.776 4.340 -0.001 0.000 0.271 263 R C -2.110 174.071 176.300 -0.199 0.000 1.038 263 R CA -1.072 54.922 56.100 -0.176 0.000 0.906 263 R CB 0.806 31.081 30.300 -0.042 0.000 1.259 263 R HN 0.371 nan 8.270 nan 0.000 0.457 264 W N 1.388 122.688 121.300 -0.000 0.000 2.266 264 W HA 0.541 5.200 4.660 -0.001 0.000 0.317 264 W C 0.746 177.265 176.519 -0.001 0.000 1.310 264 W CA 0.658 58.003 57.345 0.001 0.000 1.207 264 W CB 0.731 30.191 29.460 0.000 0.000 1.199 264 W HN 0.515 nan 8.180 nan 0.000 0.544 265 R N 0.000 120.650 120.500 0.250 0.000 2.786 265 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 265 R CA 0.000 56.192 56.100 0.153 0.000 0.921 265 R CB 0.000 30.375 30.300 0.124 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535