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 2j1g_1_D DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTAQGTS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTFHN NQSFSTKDQD DATA SEQUENCE NDLNTGNcAV MFQGAWWYKN cHTSNLNGRY LRGTHGSFAN GINWKSGKGY DATA SEQUENCE NYSYKVSEMK VRPA 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.625 174.700 -0.124 0.000 1.109 75 T CA 0.000 62.036 62.100 -0.106 0.000 1.349 75 T CB 0.000 68.780 68.868 -0.147 0.000 0.612 76 G N 2.345 111.049 108.800 -0.159 0.000 2.600 76 G HA2 0.729 4.688 3.960 -0.001 0.000 0.303 76 G HA3 0.729 4.688 3.960 -0.001 0.000 0.303 76 G C -2.938 172.025 174.900 0.104 0.000 1.253 76 G CA -1.345 43.712 45.100 -0.071 0.000 0.974 76 G HN 0.466 nan 8.290 nan 0.000 0.483 77 P HA 0.151 nan 4.420 nan 0.000 0.267 77 P C 0.191 177.559 177.300 0.114 0.000 1.205 77 P CA -0.096 63.059 63.100 0.091 0.000 0.765 77 P CB 1.699 33.416 31.700 0.029 0.000 0.828 78 R N 1.033 121.561 120.500 0.047 0.000 2.140 78 R HA 0.083 4.423 4.340 -0.001 0.000 0.213 78 R C 1.045 177.339 176.300 -0.010 0.000 1.059 78 R CA 0.969 57.089 56.100 0.034 0.000 1.000 78 R CB -0.023 30.285 30.300 0.013 0.000 0.910 78 R HN 0.632 nan 8.270 nan 0.000 0.455 79 T N -4.626 109.906 114.554 -0.037 0.000 2.865 79 T HA 0.183 4.533 4.350 -0.001 0.000 0.294 79 T C 0.921 175.565 174.700 -0.094 0.000 1.119 79 T CA -0.976 61.088 62.100 -0.061 0.000 1.007 79 T CB 1.619 70.447 68.868 -0.068 0.000 1.225 79 T HN -0.020 nan 8.240 nan 0.000 0.515 80 c N 0.580 119.119 118.600 -0.102 0.000 2.419 80 c HA 0.046 4.616 4.570 -0.001 0.000 0.281 80 c C 2.648 176.646 174.090 -0.154 0.000 1.336 80 c CA 0.954 57.200 56.329 -0.139 0.000 1.770 80 c CB -1.233 41.217 42.510 -0.101 0.000 1.929 80 c HN 1.061 nan 8.230 nan 0.000 0.509 81 K N 1.573 121.884 120.400 -0.147 0.000 2.148 81 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 81 K C 1.413 177.939 176.600 -0.123 0.000 1.050 81 K CA 1.714 57.907 56.287 -0.157 0.000 0.942 81 K CB -0.489 31.904 32.500 -0.177 0.000 0.724 81 K HN 0.368 nan 8.250 nan 0.000 0.446 82 D N 0.260 120.597 120.400 -0.104 0.000 2.117 82 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 82 D C 1.893 178.140 176.300 -0.089 0.000 0.982 82 D CA 1.100 55.053 54.000 -0.079 0.000 0.828 82 D CB -0.108 40.660 40.800 -0.053 0.000 0.967 82 D HN 0.198 nan 8.370 nan 0.000 0.464 83 L N 0.220 121.362 121.223 -0.135 0.000 2.046 83 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 83 L C 2.408 179.204 176.870 -0.123 0.000 1.077 83 L CA 0.492 55.232 54.840 -0.166 0.000 0.747 83 L CB -0.377 41.427 42.059 -0.425 0.000 0.896 83 L HN 0.091 nan 8.230 nan 0.000 0.432 84 L N 0.076 121.198 121.223 -0.169 0.000 2.012 84 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 84 L C 2.007 178.773 176.870 -0.174 0.000 1.073 84 L CA 1.940 56.674 54.840 -0.177 0.000 0.748 84 L CB -0.768 41.225 42.059 -0.109 0.000 0.891 84 L HN 0.219 nan 8.230 nan 0.000 0.431 85 D N -0.451 119.883 120.400 -0.110 0.000 2.218 85 D HA -0.148 4.491 4.640 -0.001 0.000 0.204 85 D C 2.085 178.331 176.300 -0.090 0.000 0.976 85 D CA 1.049 55.004 54.000 -0.074 0.000 0.853 85 D CB -0.096 40.670 40.800 -0.056 0.000 0.939 85 D HN 0.422 nan 8.370 nan 0.000 0.481 86 R N -0.743 119.695 120.500 -0.104 0.000 2.317 86 R HA 0.253 4.593 4.340 -0.001 0.000 0.208 86 R C 1.072 177.220 176.300 -0.253 0.000 0.914 86 R CA 0.522 56.564 56.100 -0.097 0.000 1.060 86 R CB 0.626 30.929 30.300 0.005 0.000 1.015 86 R HN 0.142 nan 8.270 nan 0.000 0.498 87 G N 0.599 109.103 108.800 -0.494 0.000 2.154 87 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.186 87 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.186 87 G C -0.648 173.514 174.900 -1.230 0.000 1.000 87 G CA -0.583 43.933 45.100 -0.973 0.000 0.664 87 G HN 0.425 nan 8.290 nan 0.000 0.513 88 H N 0.066 118.692 119.070 -0.740 0.000 3.008 88 H HA 0.514 5.070 4.556 -0.001 0.000 0.268 88 H C 0.735 175.798 175.328 -0.442 0.000 1.323 88 H CA -0.368 55.398 56.048 -0.470 0.000 1.401 88 H CB 0.073 29.596 29.762 -0.398 0.000 1.556 88 H HN 0.198 nan 8.280 nan 0.000 0.502 89 F N 1.121 121.097 119.950 0.043 0.000 2.754 89 F HA 0.119 4.645 4.527 -0.001 0.000 0.297 89 F C 0.093 175.919 175.800 0.044 0.000 1.122 89 F CA -0.137 57.877 58.000 0.024 0.000 1.400 89 F CB 0.277 39.277 39.000 0.001 0.000 1.117 89 F HN 0.321 nan 8.300 nan 0.000 0.587 90 L N -0.223 121.131 121.223 0.220 0.000 2.322 90 L HA 0.359 4.699 4.340 -0.001 0.000 0.279 90 L C 0.547 177.517 176.870 0.168 0.000 1.036 90 L CA -0.677 54.267 54.840 0.175 0.000 0.807 90 L CB 1.292 43.448 42.059 0.162 0.000 1.226 90 L HN -0.204 nan 8.230 nan 0.000 0.433 91 S N 1.153 116.924 115.700 0.119 0.000 2.572 91 S HA 0.716 5.186 4.470 -0.001 0.000 0.279 91 S C 0.361 175.020 174.600 0.099 0.000 1.341 91 S CA 0.240 58.495 58.200 0.092 0.000 1.043 91 S CB 0.803 64.030 63.200 0.045 0.000 0.887 91 S HN 0.991 nan 8.310 nan 0.000 0.516 92 G N 0.792 109.624 108.800 0.055 0.000 2.324 92 G HA2 0.289 4.248 3.960 -0.001 0.000 0.293 92 G HA3 0.289 4.248 3.960 -0.001 0.000 0.293 92 G C -2.202 172.582 174.900 -0.194 0.000 1.297 92 G CA -1.161 43.914 45.100 -0.042 0.000 0.853 92 G HN 0.566 nan 8.290 nan 0.000 0.535 93 W N 0.673 121.838 121.300 -0.224 0.000 2.311 93 W HA 0.702 5.362 4.660 -0.001 0.000 0.310 93 W C 0.417 176.642 176.519 -0.490 0.000 1.274 93 W CA 0.385 57.584 57.345 -0.243 0.000 1.215 93 W CB 0.923 30.258 29.460 -0.207 0.000 1.227 93 W HN 0.625 nan 8.180 nan 0.000 0.523 94 H N -0.167 118.927 119.070 0.040 0.000 2.977 94 H HA 0.477 5.033 4.556 -0.001 0.000 0.350 94 H C -0.566 174.708 175.328 -0.090 0.000 1.238 94 H CA -1.028 54.980 56.048 -0.067 0.000 1.124 94 H CB 1.526 31.176 29.762 -0.187 0.000 1.866 94 H HN 0.040 nan 8.280 nan 0.000 0.550 95 T N 2.693 117.237 114.554 -0.017 0.000 2.767 95 T HA 0.481 4.830 4.350 -0.001 0.000 0.288 95 T C 0.248 174.770 174.700 -0.296 0.000 0.963 95 T CA -0.621 61.370 62.100 -0.183 0.000 1.019 95 T CB -0.111 68.618 68.868 -0.231 0.000 0.923 95 T HN 0.431 nan 8.240 nan 0.000 0.468 96 I N -0.334 120.023 120.570 -0.356 0.000 3.133 96 I HA 0.729 4.899 4.170 -0.001 0.000 0.311 96 I C -1.469 174.294 176.117 -0.589 0.000 1.072 96 I CA -1.577 59.521 61.300 -0.338 0.000 1.015 96 I CB 1.691 39.606 38.000 -0.142 0.000 1.233 96 I HN 0.425 nan 8.210 nan 0.000 0.473 97 Y N 2.299 122.585 120.300 -0.025 0.000 2.338 97 Y HA 0.568 5.118 4.550 -0.001 0.000 0.328 97 Y C -0.084 175.801 175.900 -0.024 0.000 0.965 97 Y CA -0.701 57.387 58.100 -0.020 0.000 1.208 97 Y CB 1.422 39.870 38.460 -0.019 0.000 1.132 97 Y HN 0.360 nan 8.280 nan 0.000 0.469 98 L N 4.834 126.102 121.223 0.074 0.000 2.474 98 L HA 0.118 4.458 4.340 -0.001 0.000 0.259 98 L C -1.284 175.612 176.870 0.043 0.000 1.232 98 L CA -1.471 53.388 54.840 0.031 0.000 0.821 98 L CB 0.287 42.349 42.059 0.005 0.000 1.108 98 L HN 0.392 nan 8.230 nan 0.000 0.495 99 P HA -0.171 nan 4.420 nan 0.000 0.216 99 P C 0.957 178.266 177.300 0.016 0.000 1.150 99 P CA 1.017 64.121 63.100 0.006 0.000 0.837 99 P CB 0.114 31.804 31.700 -0.017 0.000 0.786 100 D N -1.758 118.652 120.400 0.017 0.000 2.280 100 D HA -0.206 4.433 4.640 -0.001 0.000 0.206 100 D C 0.857 177.181 176.300 0.040 0.000 0.988 100 D CA 0.987 55.004 54.000 0.028 0.000 0.886 100 D CB -0.614 40.205 40.800 0.031 0.000 0.914 100 D HN 0.086 nan 8.370 nan 0.000 0.473 101 C N -1.285 118.051 119.300 0.060 0.000 5.102 101 C HA -0.211 4.248 4.460 -0.001 0.000 0.236 101 C C 0.559 175.635 174.990 0.143 0.000 1.316 101 C CA 0.274 59.343 59.018 0.084 0.000 1.394 101 C CB -2.425 25.336 27.740 0.034 0.000 1.902 101 C HN 0.538 nan 8.230 nan 0.000 0.644 102 R N 1.805 122.373 120.500 0.112 0.000 2.340 102 R HA 0.405 4.745 4.340 -0.001 0.000 0.300 102 R C -2.078 174.283 176.300 0.102 0.000 1.069 102 R CA -0.904 55.259 56.100 0.104 0.000 0.984 102 R CB 0.811 31.143 30.300 0.052 0.000 1.003 102 R HN 0.363 nan 8.270 nan 0.000 0.459 103 P HA 0.029 nan 4.420 nan 0.000 0.271 103 P C -1.063 176.152 177.300 -0.143 0.000 1.216 103 P CA 0.098 63.111 63.100 -0.145 0.000 0.771 103 P CB 0.826 32.496 31.700 -0.049 0.000 0.864 104 L N 2.652 123.744 121.223 -0.219 0.000 2.439 104 L HA 0.282 4.622 4.340 -0.001 0.000 0.270 104 L C -0.431 176.368 176.870 -0.118 0.000 0.972 104 L CA -0.446 54.321 54.840 -0.123 0.000 0.836 104 L CB 2.277 44.285 42.059 -0.084 0.000 1.255 104 L HN 0.253 nan 8.230 nan 0.000 0.404 105 T N 4.207 118.729 114.554 -0.054 0.000 2.739 105 T HA 0.363 4.713 4.350 -0.001 0.000 0.298 105 T C 0.001 174.805 174.700 0.173 0.000 0.929 105 T CA -0.223 61.894 62.100 0.028 0.000 1.014 105 T CB 0.597 69.469 68.868 0.008 0.000 0.914 105 T HN 0.422 nan 8.240 nan 0.000 0.509 106 V N 2.429 122.417 119.914 0.122 0.000 3.046 106 V HA 0.767 4.887 4.120 -0.001 0.000 0.316 106 V C -0.450 175.422 176.094 -0.370 0.000 1.104 106 V CA -1.502 60.785 62.300 -0.021 0.000 1.006 106 V CB 1.722 33.502 31.823 -0.071 0.000 1.058 106 V HN 0.555 nan 8.190 nan 0.000 0.440 107 L N 3.110 123.721 121.223 -1.020 0.000 2.315 107 L HA 0.558 4.897 4.340 -0.001 0.000 0.283 107 L C -0.126 176.495 176.870 -0.415 0.000 1.089 107 L CA 0.264 54.409 54.840 -1.159 0.000 0.833 107 L CB -0.129 41.141 42.059 -1.316 0.000 1.170 107 L HN 0.936 nan 8.230 nan 0.000 0.442 108 c N 4.045 122.509 118.600 -0.226 0.000 2.330 108 c HA 0.366 4.935 4.570 -0.001 0.000 0.344 108 c C 0.073 174.142 174.090 -0.035 0.000 1.273 108 c CA -0.820 55.464 56.329 -0.076 0.000 1.879 108 c CB 0.619 43.092 42.510 -0.062 0.000 2.376 108 c HN 0.725 nan 8.230 nan 0.000 0.534 109 D N 3.553 123.975 120.400 0.037 0.000 2.396 109 D HA 0.276 4.916 4.640 -0.001 0.000 0.225 109 D C 0.446 176.829 176.300 0.138 0.000 1.121 109 D CA -0.256 53.791 54.000 0.079 0.000 0.853 109 D CB 0.753 41.603 40.800 0.084 0.000 1.043 109 D HN 0.363 nan 8.370 nan 0.000 0.500 110 M N 2.356 122.011 119.600 0.090 0.000 2.371 110 M HA 0.097 4.577 4.480 -0.001 0.000 0.246 110 M C 0.729 177.091 176.300 0.103 0.000 1.103 110 M CA 0.126 55.480 55.300 0.089 0.000 1.010 110 M CB 0.010 32.658 32.600 0.079 0.000 1.457 110 M HN 0.288 nan 8.290 nan 0.000 0.486 111 D N 0.230 120.684 120.400 0.091 0.000 2.454 111 D HA 0.043 4.683 4.640 -0.001 0.000 0.219 111 D C -0.184 176.139 176.300 0.038 0.000 1.081 111 D CA 0.740 54.773 54.000 0.055 0.000 0.867 111 D CB 0.816 41.634 40.800 0.030 0.000 1.054 111 D HN -0.002 nan 8.370 nan 0.000 0.500 112 T N 0.829 115.425 114.554 0.069 0.000 2.744 112 T HA 0.192 4.541 4.350 -0.001 0.000 0.291 112 T C -0.524 174.262 174.700 0.143 0.000 0.957 112 T CA -0.295 61.812 62.100 0.012 0.000 1.002 112 T CB 1.183 69.976 68.868 -0.126 0.000 0.919 112 T HN 0.045 nan 8.240 nan 0.000 0.468 113 D N 2.412 122.835 120.400 0.037 0.000 2.699 113 D HA -0.186 4.453 4.640 -0.001 0.000 0.239 113 D C 1.216 177.622 176.300 0.176 0.000 1.136 113 D CA 1.970 56.020 54.000 0.083 0.000 0.668 113 D CB -1.293 39.559 40.800 0.088 0.000 1.060 113 D HN 1.147 nan 8.370 nan 0.000 0.429 114 G N -1.712 107.140 108.800 0.087 0.000 2.199 114 G HA2 0.083 4.043 3.960 -0.001 0.000 0.254 114 G HA3 0.083 4.043 3.960 -0.001 0.000 0.254 114 G C 1.414 176.327 174.900 0.021 0.000 0.982 114 G CA 0.739 45.859 45.100 0.034 0.000 0.632 114 G HN 1.807 nan 8.290 nan 0.000 0.529 115 G N -0.907 107.961 108.800 0.113 0.000 2.877 115 G HA2 0.432 4.392 3.960 -0.001 0.000 0.279 115 G HA3 0.432 4.392 3.960 -0.001 0.000 0.279 115 G C 1.577 176.379 174.900 -0.164 0.000 1.431 115 G CA 1.326 46.483 45.100 0.095 0.000 0.883 115 G HN 2.584 nan 8.290 nan 0.000 0.547 116 G N -2.512 106.218 108.800 -0.117 0.000 2.130 116 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.216 116 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.216 116 G C 0.179 174.913 174.900 -0.277 0.000 0.999 116 G CA 0.814 45.779 45.100 -0.225 0.000 0.686 116 G HN 1.506 nan 8.290 nan 0.000 0.515 117 W N 0.487 121.751 121.300 -0.061 0.000 2.417 117 W HA 0.616 5.275 4.660 -0.001 0.000 0.317 117 W C 0.559 177.041 176.519 -0.062 0.000 1.121 117 W CA -0.551 56.762 57.345 -0.053 0.000 1.208 117 W CB 1.293 30.716 29.460 -0.061 0.000 1.253 117 W HN 0.055 nan 8.180 nan 0.000 0.533 118 T N 3.034 117.709 114.554 0.201 0.000 2.728 118 T HA 0.313 4.663 4.350 -0.001 0.000 0.296 118 T C -0.194 174.592 174.700 0.144 0.000 0.940 118 T CA -0.581 61.584 62.100 0.109 0.000 1.013 118 T CB 0.406 69.322 68.868 0.080 0.000 0.912 118 T HN 0.095 nan 8.240 nan 0.000 0.484 119 V N 5.773 125.719 119.914 0.053 0.000 2.432 119 V HA 0.249 4.369 4.120 -0.001 0.000 0.271 119 V C 0.609 176.795 176.094 0.152 0.000 1.046 119 V CA -0.322 61.987 62.300 0.016 0.000 0.945 119 V CB 0.047 31.861 31.823 -0.015 0.000 0.992 119 V HN 0.973 nan 8.190 nan 0.000 0.471 120 F N 1.423 121.370 119.950 -0.005 0.000 2.706 120 F HA 0.483 5.009 4.527 -0.001 0.000 0.308 120 F C 0.485 176.144 175.800 -0.235 0.000 1.095 120 F CA -0.121 57.841 58.000 -0.065 0.000 1.244 120 F CB 0.405 39.272 39.000 -0.222 0.000 1.063 120 F HN 0.434 nan 8.300 nan 0.000 0.582 121 Q N 2.029 121.459 119.800 -0.616 0.000 2.289 121 Q HA 0.450 4.790 4.340 -0.001 0.000 0.270 121 Q C -1.706 173.933 176.000 -0.601 0.000 1.038 121 Q CA -0.507 55.034 55.803 -0.436 0.000 0.812 121 Q CB 2.768 31.476 28.738 -0.049 0.000 1.300 121 Q HN 0.558 nan 8.270 nan 0.000 0.427 122 R N 2.826 122.902 120.500 -0.707 0.000 2.533 122 R HA 0.521 4.861 4.340 -0.001 0.000 0.288 122 R C -1.265 174.892 176.300 -0.239 0.000 1.039 122 R CA -0.548 55.259 56.100 -0.488 0.000 0.909 122 R CB 1.178 31.144 30.300 -0.557 0.000 1.195 122 R HN 0.489 nan 8.270 nan 0.000 0.438 123 R N 3.277 123.680 120.500 -0.161 0.000 2.599 123 R HA 0.401 4.740 4.340 -0.001 0.000 0.295 123 R C -0.411 175.907 176.300 0.029 0.000 0.963 123 R CA -0.625 55.435 56.100 -0.065 0.000 0.883 123 R CB 1.905 32.171 30.300 -0.057 0.000 1.171 123 R HN 0.495 nan 8.270 nan 0.000 0.450 124 V N 0.874 120.813 119.914 0.042 0.000 3.213 124 V HA 0.044 4.163 4.120 -0.001 0.000 0.260 124 V C -0.527 175.553 176.094 -0.022 0.000 1.663 124 V CA 1.120 63.444 62.300 0.040 0.000 1.026 124 V CB 0.623 32.460 31.823 0.023 0.000 0.874 124 V HN 0.871 nan 8.190 nan 0.000 0.410 125 D N -1.221 118.971 120.400 -0.346 0.000 2.489 125 D HA 0.217 4.857 4.640 -0.001 0.000 0.343 125 D C 1.291 177.066 176.300 -0.874 0.000 1.295 125 D CA 0.792 54.512 54.000 -0.467 0.000 0.908 125 D CB 0.004 40.718 40.800 -0.145 0.000 1.382 125 D HN 0.927 nan 8.370 nan 0.000 0.468 126 G N 0.865 108.891 108.800 -1.290 0.000 2.153 126 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.252 126 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.252 126 G C 1.154 175.943 174.900 -0.185 0.000 0.994 126 G CA 1.105 45.775 45.100 -0.718 0.000 0.698 126 G HN 0.868 nan 8.290 nan 0.000 0.521 127 S N -1.982 113.649 115.700 -0.115 0.000 2.428 127 S HA 0.367 4.836 4.470 -0.001 0.000 0.230 127 S C 0.940 175.592 174.600 0.087 0.000 1.014 127 S CA 0.960 59.161 58.200 0.001 0.000 0.957 127 S CB 0.574 63.781 63.200 0.013 0.000 0.784 127 S HN 0.835 nan 8.310 nan 0.000 0.499 128 V N 2.583 122.605 119.914 0.180 0.000 2.581 128 V HA 0.398 4.517 4.120 -0.001 0.000 0.303 128 V C -0.565 175.745 176.094 0.360 0.000 1.041 128 V CA -0.981 61.478 62.300 0.265 0.000 0.907 128 V CB 1.686 33.715 31.823 0.343 0.000 0.994 128 V HN 0.246 nan 8.190 nan 0.000 0.442 129 D N 2.597 123.129 120.400 0.221 0.000 2.336 129 D HA 0.190 4.830 4.640 -0.001 0.000 0.249 129 D C 0.148 176.561 176.300 0.189 0.000 1.213 129 D CA 0.044 54.168 54.000 0.208 0.000 0.870 129 D CB 0.772 41.619 40.800 0.078 0.000 1.076 129 D HN 0.366 nan 8.370 nan 0.000 0.483 130 F N 2.715 122.797 119.950 0.220 0.000 2.765 130 F HA 0.085 4.611 4.527 -0.001 0.000 0.302 130 F C 0.571 176.542 175.800 0.286 0.000 1.111 130 F CA -0.327 57.859 58.000 0.311 0.000 1.359 130 F CB -0.157 39.089 39.000 0.410 0.000 1.097 130 F HN 0.401 nan 8.300 nan 0.000 0.577 131 Y N 3.136 123.544 120.300 0.180 0.000 2.636 131 Y HA 0.346 4.896 4.550 -0.001 0.000 0.334 131 Y C 0.205 176.122 175.900 0.029 0.000 1.286 131 Y CA -0.924 57.252 58.100 0.127 0.000 1.688 131 Y CB -0.734 37.778 38.460 0.087 0.000 1.662 131 Y HN -0.177 nan 8.280 nan 0.000 0.465 132 R N 1.527 121.986 120.500 -0.068 0.000 2.902 132 R HA 0.303 4.643 4.340 -0.001 0.000 0.258 132 R C -0.350 175.932 176.300 -0.031 0.000 1.071 132 R CA -0.879 55.093 56.100 -0.214 0.000 1.024 132 R CB 0.686 30.608 30.300 -0.631 0.000 1.184 132 R HN 0.555 nan 8.270 nan 0.000 0.492 133 D N -0.973 119.408 120.400 -0.030 0.000 2.451 133 D HA -0.018 4.621 4.640 -0.001 0.000 0.259 133 D C 0.993 177.457 176.300 0.272 0.000 1.201 133 D CA -0.610 53.445 54.000 0.091 0.000 1.028 133 D CB 0.535 41.368 40.800 0.055 0.000 1.095 133 D HN 0.496 nan 8.370 nan 0.000 0.539 134 W N 0.313 121.684 121.300 0.119 0.000 2.335 134 W HA -0.268 4.392 4.660 -0.001 0.000 0.311 134 W C 1.802 178.449 176.519 0.214 0.000 1.213 134 W CA 2.274 59.737 57.345 0.196 0.000 1.274 134 W CB -0.393 29.160 29.460 0.154 0.000 1.148 134 W HN 0.523 nan 8.180 nan 0.000 0.498 135 A N 0.231 123.243 122.820 0.319 0.000 1.933 135 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 135 A C 1.920 179.566 177.584 0.103 0.000 1.175 135 A CA 2.428 54.582 52.037 0.195 0.000 0.628 135 A CB -1.200 17.905 19.000 0.176 0.000 0.814 135 A HN 0.317 nan 8.150 nan 0.000 0.444 136 T N -1.606 112.998 114.554 0.083 0.000 2.770 136 T HA -0.100 4.250 4.350 -0.001 0.000 0.263 136 T C 1.730 176.495 174.700 0.109 0.000 1.039 136 T CA 1.558 63.671 62.100 0.022 0.000 1.142 136 T CB -0.418 68.348 68.868 -0.170 0.000 0.868 136 T HN 0.528 nan 8.240 nan 0.000 0.435 137 Y N 1.616 121.960 120.300 0.073 0.000 2.274 137 Y HA -0.074 4.476 4.550 -0.001 0.000 0.290 137 Y C 2.505 178.382 175.900 -0.038 0.000 1.145 137 Y CA 1.178 59.334 58.100 0.093 0.000 1.203 137 Y CB -0.143 38.260 38.460 -0.094 0.000 0.984 137 Y HN 0.104 nan 8.280 nan 0.000 0.533 138 K N 0.736 121.101 120.400 -0.059 0.000 2.020 138 K HA -0.301 4.019 4.320 -0.001 0.000 0.212 138 K C 1.935 178.522 176.600 -0.022 0.000 1.050 138 K CA 2.265 58.466 56.287 -0.143 0.000 0.929 138 K CB -0.193 32.272 32.500 -0.058 0.000 0.714 138 K HN 0.550 nan 8.250 nan 0.000 0.443 139 Q N -0.754 119.075 119.800 0.048 0.000 2.402 139 Q HA 0.181 4.520 4.340 -0.001 0.000 0.206 139 Q C 0.306 176.342 176.000 0.061 0.000 0.919 139 Q CA 0.369 56.202 55.803 0.051 0.000 0.923 139 Q CB 0.666 29.437 28.738 0.056 0.000 1.048 139 Q HN 0.327 nan 8.270 nan 0.000 0.515 140 G N 1.075 109.951 108.800 0.127 0.000 2.675 140 G HA2 0.044 4.004 3.960 -0.001 0.000 0.686 140 G HA3 0.044 4.004 3.960 -0.001 0.000 0.686 140 G C -0.708 174.282 174.900 0.151 0.000 1.215 140 G CA -0.449 44.714 45.100 0.105 0.000 0.777 140 G HN 0.555 nan 8.290 nan 0.000 0.638 141 F N -0.908 119.029 119.950 -0.021 0.000 2.741 141 F HA 0.941 5.468 4.527 -0.001 0.000 0.313 141 F C 0.698 176.473 175.800 -0.041 0.000 1.153 141 F CA -0.045 57.899 58.000 -0.093 0.000 0.931 141 F CB 1.158 40.027 39.000 -0.220 0.000 1.335 141 F HN 2.492 nan 8.300 nan 0.000 0.460 142 G N 0.584 109.472 108.800 0.148 0.000 2.428 142 G HA2 0.380 4.340 3.960 -0.001 0.000 0.202 142 G HA3 0.380 4.340 3.960 -0.001 0.000 0.202 142 G C -1.390 173.559 174.900 0.083 0.000 1.247 142 G CA -0.403 44.770 45.100 0.121 0.000 1.020 142 G HN 1.601 nan 8.290 nan 0.000 0.529 143 S N -1.266 114.511 115.700 0.129 0.000 2.536 143 S HA 0.632 5.101 4.470 -0.001 0.000 0.287 143 S C 1.197 175.792 174.600 -0.010 0.000 1.101 143 S CA -0.044 58.167 58.200 0.018 0.000 0.950 143 S CB 1.674 64.900 63.200 0.044 0.000 1.056 143 S HN 0.742 nan 8.310 nan 0.000 0.481 144 R N 2.071 122.366 120.500 -0.341 0.000 2.241 144 R HA 0.003 4.343 4.340 -0.001 0.000 0.224 144 R C 0.871 177.140 176.300 -0.052 0.000 1.101 144 R CA 0.827 56.550 56.100 -0.627 0.000 0.995 144 R CB -0.310 29.177 30.300 -1.355 0.000 0.870 144 R HN 0.473 nan 8.270 nan 0.000 0.463 145 L N -1.230 119.992 121.223 -0.002 0.000 2.492 145 L HA 0.101 4.441 4.340 -0.001 0.000 0.223 145 L C 1.430 178.395 176.870 0.158 0.000 1.132 145 L CA 1.196 56.080 54.840 0.074 0.000 0.850 145 L CB 0.376 42.448 42.059 0.021 0.000 0.966 145 L HN 0.275 nan 8.230 nan 0.000 0.454 146 G N -2.105 106.833 108.800 0.230 0.000 3.364 146 G HA2 0.133 4.093 3.960 -0.001 0.000 0.137 146 G HA3 0.133 4.093 3.960 -0.001 0.000 0.137 146 G C -0.590 174.511 174.900 0.335 0.000 1.298 146 G CA -0.441 44.799 45.100 0.234 0.000 1.341 146 G HN 0.143 nan 8.290 nan 0.000 0.718 147 E N 0.260 120.639 120.200 0.299 0.000 2.204 147 E HA 0.607 4.957 4.350 -0.001 0.000 0.276 147 E C -1.204 175.670 176.600 0.458 0.000 0.974 147 E CA -0.597 55.998 56.400 0.326 0.000 0.815 147 E CB 2.035 31.947 29.700 0.353 0.000 1.119 147 E HN 0.467 nan 8.360 nan 0.000 0.393 148 F N -1.093 119.052 119.950 0.324 0.000 2.741 148 F HA 0.481 5.007 4.527 -0.001 0.000 0.311 148 F C -1.934 173.936 175.800 0.117 0.000 1.149 148 F CA -1.263 56.781 58.000 0.072 0.000 0.930 148 F CB 1.180 40.234 39.000 0.089 0.000 1.312 148 F HN 0.515 nan 8.300 nan 0.000 0.450 149 W N 5.872 126.919 121.300 -0.421 0.000 2.411 149 W HA 0.366 5.026 4.660 -0.001 0.000 0.317 149 W C -0.148 176.357 176.519 -0.024 0.000 1.030 149 W CA -0.885 56.304 57.345 -0.259 0.000 1.239 149 W CB 2.021 31.060 29.460 -0.701 0.000 1.304 149 W HN 0.889 nan 8.180 nan 0.000 0.437 150 L N 4.939 126.113 121.223 -0.083 0.000 2.187 150 L HA 0.007 4.347 4.340 -0.001 0.000 0.213 150 L C 0.873 177.649 176.870 -0.157 0.000 1.100 150 L CA 2.206 57.026 54.840 -0.033 0.000 0.765 150 L CB -0.387 41.676 42.059 0.005 0.000 0.904 150 L HN 0.723 nan 8.230 nan 0.000 0.437 151 G N -1.110 107.483 108.800 -0.344 0.000 3.014 151 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.683 151 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.683 151 G C -0.085 174.693 174.900 -0.203 0.000 1.271 151 G CA -0.197 44.848 45.100 -0.092 0.000 0.843 151 G HN 0.081 nan 8.290 nan 0.000 0.612 152 N N 0.760 119.341 118.700 -0.199 0.000 2.104 152 N HA -0.097 4.643 4.740 -0.001 0.000 0.190 152 N C 1.708 176.982 175.510 -0.393 0.000 1.024 152 N CA 1.611 54.299 53.050 -0.602 0.000 0.853 152 N CB -0.092 37.432 38.487 -1.605 0.000 1.008 152 N HN 0.656 nan 8.380 nan 0.000 0.424 153 D N 0.789 121.087 120.400 -0.170 0.000 2.104 153 D HA -0.094 4.546 4.640 -0.001 0.000 0.194 153 D C 1.516 177.847 176.300 0.052 0.000 0.994 153 D CA 0.824 54.871 54.000 0.078 0.000 0.830 153 D CB -0.374 40.483 40.800 0.094 0.000 0.959 153 D HN 0.232 nan 8.370 nan 0.000 0.452 154 N N 0.465 119.144 118.700 -0.034 0.000 2.120 154 N HA -0.073 4.666 4.740 -0.001 0.000 0.188 154 N C 2.114 177.570 175.510 -0.089 0.000 1.024 154 N CA 0.459 53.478 53.050 -0.052 0.000 0.852 154 N CB -0.232 38.214 38.487 -0.069 0.000 1.003 154 N HN 0.300 nan 8.380 nan 0.000 0.424 155 I N 0.491 120.963 120.570 -0.163 0.000 2.252 155 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 155 I C 2.459 178.499 176.117 -0.128 0.000 1.102 155 I CA 0.938 62.097 61.300 -0.236 0.000 1.385 155 I CB -0.421 37.323 38.000 -0.427 0.000 1.064 155 I HN 0.302 nan 8.210 nan 0.000 0.414 156 H N 1.734 120.740 119.070 -0.107 0.000 2.319 156 H HA -0.193 4.362 4.556 -0.001 0.000 0.299 156 H C 2.224 177.530 175.328 -0.036 0.000 1.092 156 H CA 1.893 57.920 56.048 -0.035 0.000 1.302 156 H CB 0.214 30.027 29.762 0.085 0.000 1.373 156 H HN 0.326 nan 8.280 nan 0.000 0.497 157 A N 1.210 123.924 122.820 -0.177 0.000 1.933 157 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 157 A C 2.511 179.987 177.584 -0.181 0.000 1.175 157 A CA 1.331 53.242 52.037 -0.212 0.000 0.628 157 A CB -0.800 18.170 19.000 -0.051 0.000 0.814 157 A HN 0.429 nan 8.150 nan 0.000 0.444 158 L N 0.159 121.305 121.223 -0.130 0.000 2.131 158 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 158 L C 2.393 179.208 176.870 -0.090 0.000 1.092 158 L CA 2.607 57.394 54.840 -0.088 0.000 0.759 158 L CB -0.354 41.665 42.059 -0.066 0.000 0.903 158 L HN 0.593 nan 8.230 nan 0.000 0.435 159 T N -5.788 108.682 114.554 -0.140 0.000 3.040 159 T HA 0.345 4.695 4.350 -0.001 0.000 0.266 159 T C 1.599 176.202 174.700 -0.161 0.000 1.005 159 T CA 0.280 62.311 62.100 -0.115 0.000 0.906 159 T CB 0.025 68.816 68.868 -0.128 0.000 1.082 159 T HN 0.148 nan 8.240 nan 0.000 0.531 160 A N 1.910 124.572 122.820 -0.264 0.000 1.873 160 A HA 0.099 4.419 4.320 -0.001 0.000 0.215 160 A C 1.461 178.963 177.584 -0.136 0.000 1.186 160 A CA 0.574 52.445 52.037 -0.276 0.000 0.616 160 A CB -0.446 18.197 19.000 -0.595 0.000 0.823 160 A HN 0.609 nan 8.150 nan 0.000 0.442 161 Q N -0.096 119.632 119.800 -0.120 0.000 2.307 161 Q HA 0.412 4.752 4.340 -0.001 0.000 0.261 161 Q C 0.874 176.846 176.000 -0.047 0.000 1.051 161 Q CA 0.322 56.085 55.803 -0.066 0.000 0.911 161 Q CB 0.437 29.142 28.738 -0.055 0.000 1.227 161 Q HN 0.763 nan 8.270 nan 0.000 0.418 162 G N 2.644 111.425 108.800 -0.032 0.000 2.527 162 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.268 162 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.268 162 G C -0.310 174.581 174.900 -0.015 0.000 1.175 162 G CA 0.024 45.113 45.100 -0.019 0.000 0.962 162 G HN 0.627 nan 8.290 nan 0.000 0.560 163 T N -0.184 114.370 114.554 -0.001 0.000 2.991 163 T HA 0.629 4.979 4.350 -0.001 0.000 0.303 163 T C -0.420 174.305 174.700 0.042 0.000 1.015 163 T CA 0.674 62.786 62.100 0.021 0.000 1.007 163 T CB 1.068 69.954 68.868 0.031 0.000 1.034 163 T HN 1.192 nan 8.240 nan 0.000 0.446 164 S N 3.619 119.368 115.700 0.083 0.000 2.509 164 S HA 0.454 4.923 4.470 -0.001 0.000 0.297 164 S C -0.206 174.514 174.600 0.201 0.000 1.118 164 S CA -0.863 57.413 58.200 0.126 0.000 1.074 164 S CB 1.614 64.914 63.200 0.167 0.000 1.038 164 S HN 0.820 nan 8.310 nan 0.000 0.498 165 E N 0.899 121.213 120.200 0.190 0.000 2.383 165 E HA 0.295 4.645 4.350 -0.001 0.000 0.264 165 E C -1.034 175.805 176.600 0.397 0.000 1.050 165 E CA -0.434 56.132 56.400 0.275 0.000 0.896 165 E CB 0.533 30.370 29.700 0.229 0.000 0.982 165 E HN 0.380 nan 8.360 nan 0.000 0.424 166 L N 4.036 125.485 121.223 0.376 0.000 2.322 166 L HA 0.454 4.793 4.340 -0.001 0.000 0.281 166 L C -0.966 176.034 176.870 0.217 0.000 1.014 166 L CA -0.258 54.725 54.840 0.239 0.000 0.815 166 L CB 1.386 43.437 42.059 -0.015 0.000 1.247 166 L HN 0.465 nan 8.230 nan 0.000 0.421 167 R N 2.599 123.066 120.500 -0.055 0.000 2.599 167 R HA 0.692 5.032 4.340 -0.001 0.000 0.295 167 R C -1.326 174.812 176.300 -0.270 0.000 0.963 167 R CA -0.415 55.527 56.100 -0.262 0.000 0.883 167 R CB 1.716 31.460 30.300 -0.927 0.000 1.171 167 R HN 0.751 nan 8.270 nan 0.000 0.450 168 T N 3.075 117.537 114.554 -0.154 0.000 2.786 168 T HA 0.293 4.643 4.350 -0.001 0.000 0.283 168 T C -1.123 173.397 174.700 -0.299 0.000 0.992 168 T CA -0.702 61.243 62.100 -0.258 0.000 0.954 168 T CB 1.145 69.842 68.868 -0.284 0.000 0.934 168 T HN 0.432 nan 8.240 nan 0.000 0.440 169 D N 3.072 123.272 120.400 -0.332 0.000 2.217 169 D HA 0.516 5.156 4.640 -0.001 0.000 0.243 169 D C -0.569 175.511 176.300 -0.366 0.000 1.054 169 D CA -0.322 53.510 54.000 -0.280 0.000 0.838 169 D CB 2.066 42.721 40.800 -0.242 0.000 1.162 169 D HN 0.344 nan 8.370 nan 0.000 0.472 170 L N 1.707 122.685 121.223 -0.409 0.000 2.410 170 L HA 0.492 4.832 4.340 -0.001 0.000 0.270 170 L C -0.774 175.841 176.870 -0.425 0.000 0.983 170 L CA -0.966 53.508 54.840 -0.611 0.000 0.822 170 L CB 2.412 43.795 42.059 -1.126 0.000 1.285 170 L HN -0.014 nan 8.230 nan 0.000 0.409 171 V N 1.177 120.880 119.914 -0.352 0.000 2.531 171 V HA 0.344 4.464 4.120 -0.001 0.000 0.301 171 V C -0.592 175.441 176.094 -0.101 0.000 1.034 171 V CA -0.783 61.290 62.300 -0.379 0.000 0.865 171 V CB 1.935 33.364 31.823 -0.656 0.000 0.995 171 V HN 0.817 nan 8.190 nan 0.000 0.424 172 D N 2.599 122.990 120.400 -0.015 0.000 2.451 172 D HA 0.255 4.894 4.640 -0.001 0.000 0.259 172 D C 0.533 176.799 176.300 -0.057 0.000 1.201 172 D CA -0.677 53.381 54.000 0.098 0.000 1.028 172 D CB 0.676 41.510 40.800 0.056 0.000 1.095 172 D HN 0.269 nan 8.370 nan 0.000 0.539 173 F N -0.977 119.077 119.950 0.173 0.000 2.748 173 F HA 0.109 4.636 4.527 -0.001 0.000 0.299 173 F C 1.629 177.469 175.800 0.067 0.000 1.154 173 F CA 0.404 58.460 58.000 0.093 0.000 1.446 173 F CB 0.010 39.049 39.000 0.066 0.000 1.112 173 F HN 0.341 nan 8.300 nan 0.000 0.584 174 E N -0.450 119.855 120.200 0.176 0.000 2.451 174 E HA -0.003 4.347 4.350 -0.001 0.000 0.194 174 E C -0.355 176.279 176.600 0.057 0.000 1.027 174 E CA 0.026 56.490 56.400 0.106 0.000 0.914 174 E CB 0.121 29.872 29.700 0.085 0.000 1.054 174 E HN 0.154 nan 8.360 nan 0.000 0.461 175 D N 1.209 121.610 120.400 0.001 0.000 2.907 175 D HA -0.143 4.497 4.640 -0.001 0.000 0.226 175 D C -0.717 175.590 176.300 0.011 0.000 1.141 175 D CA 0.555 54.533 54.000 -0.037 0.000 0.779 175 D CB -1.250 39.593 40.800 0.072 0.000 1.095 175 D HN 0.280 nan 8.370 nan 0.000 0.430 176 N N 0.507 119.193 118.700 -0.024 0.000 2.434 176 N HA 0.217 4.956 4.740 -0.001 0.000 0.272 176 N C -0.230 175.269 175.510 -0.019 0.000 1.040 176 N CA 0.060 53.142 53.050 0.054 0.000 0.956 176 N CB 0.557 39.061 38.487 0.028 0.000 1.108 176 N HN 0.137 nan 8.380 nan 0.000 0.481 177 Y N 1.111 121.410 120.300 -0.001 0.000 2.326 177 Y HA 0.259 4.809 4.550 -0.001 0.000 0.337 177 Y C 0.731 176.632 175.900 0.002 0.000 1.023 177 Y CA -0.432 57.659 58.100 -0.015 0.000 1.143 177 Y CB 1.283 39.730 38.460 -0.022 0.000 1.183 177 Y HN 0.216 nan 8.280 nan 0.000 0.485 178 Q N 3.592 123.432 119.800 0.067 0.000 2.484 178 Q HA 0.637 4.976 4.340 -0.001 0.000 0.285 178 Q C -1.452 174.550 176.000 0.003 0.000 1.097 178 Q CA -1.122 54.693 55.803 0.020 0.000 0.802 178 Q CB 3.300 31.986 28.738 -0.086 0.000 1.444 178 Q HN 0.666 nan 8.270 nan 0.000 0.429 179 F N -1.505 118.332 119.950 -0.189 0.000 2.711 179 F HA 0.931 5.457 4.527 -0.001 0.000 0.313 179 F C -1.924 173.782 175.800 -0.157 0.000 1.141 179 F CA -1.087 56.768 58.000 -0.241 0.000 0.941 179 F CB 1.204 40.087 39.000 -0.195 0.000 1.349 179 F HN 0.566 nan 8.300 nan 0.000 0.464 180 A N 2.080 124.855 122.820 -0.075 0.000 2.486 180 A HA 0.748 5.067 4.320 -0.001 0.000 0.300 180 A C -1.696 176.000 177.584 0.187 0.000 1.048 180 A CA -0.888 51.186 52.037 0.063 0.000 0.696 180 A CB 1.991 21.179 19.000 0.313 0.000 1.278 180 A HN 0.895 nan 8.150 nan 0.000 0.405 181 K N 1.454 121.839 120.400 -0.024 0.000 2.443 181 K HA 0.639 4.959 4.320 -0.001 0.000 0.252 181 K C -2.052 174.388 176.600 -0.267 0.000 0.933 181 K CA -0.402 55.888 56.287 0.004 0.000 0.792 181 K CB 1.321 33.876 32.500 0.092 0.000 1.185 181 K HN 0.675 nan 8.250 nan 0.000 0.425 182 Y N 1.586 121.991 120.300 0.176 0.000 2.446 182 Y HA 0.312 4.861 4.550 -0.001 0.000 0.345 182 Y C 1.198 177.197 175.900 0.164 0.000 0.984 182 Y CA -0.906 57.309 58.100 0.192 0.000 1.058 182 Y CB 1.806 40.421 38.460 0.258 0.000 1.220 182 Y HN 0.613 nan 8.280 nan 0.000 0.455 183 R N 1.188 121.842 120.500 0.256 0.000 2.120 183 R HA -0.045 4.295 4.340 -0.001 0.000 0.234 183 R C -0.242 176.175 176.300 0.195 0.000 1.123 183 R CA 1.440 57.646 56.100 0.175 0.000 0.975 183 R CB 0.118 30.492 30.300 0.123 0.000 0.866 183 R HN 0.716 nan 8.270 nan 0.000 0.446 184 S N -1.931 113.913 115.700 0.241 0.000 2.570 184 S HA 0.521 4.990 4.470 -0.001 0.000 0.270 184 S C -1.205 173.567 174.600 0.287 0.000 1.149 184 S CA -1.033 57.298 58.200 0.217 0.000 0.837 184 S CB 1.790 65.068 63.200 0.130 0.000 1.124 184 S HN 0.192 nan 8.310 nan 0.000 0.465 185 F N 1.785 121.770 119.950 0.058 0.000 2.623 185 F HA 0.696 5.223 4.527 -0.001 0.000 0.323 185 F C -1.328 174.451 175.800 -0.034 0.000 1.158 185 F CA -0.338 57.663 58.000 0.002 0.000 1.030 185 F CB 1.371 40.397 39.000 0.043 0.000 1.280 185 F HN 1.077 nan 8.300 nan 0.000 0.474 186 K N 4.972 124.902 120.400 -0.783 0.000 2.536 186 K HA 0.796 5.115 4.320 -0.001 0.000 0.269 186 K C -1.994 174.155 176.600 -0.753 0.000 0.965 186 K CA -1.033 54.818 56.287 -0.726 0.000 0.860 186 K CB 2.404 34.734 32.500 -0.283 0.000 1.423 186 K HN 0.667 nan 8.250 nan 0.000 0.438 187 V N -1.193 118.449 119.914 -0.453 0.000 2.628 187 V HA 0.850 4.969 4.120 -0.001 0.000 0.306 187 V C 0.219 176.382 176.094 0.116 0.000 1.045 187 V CA -0.500 61.718 62.300 -0.136 0.000 0.905 187 V CB 1.055 32.893 31.823 0.026 0.000 0.997 187 V HN 1.073 nan 8.190 nan 0.000 0.436 188 A N 3.809 126.695 122.820 0.110 0.000 2.325 188 A HA 0.467 4.787 4.320 -0.001 0.000 0.260 188 A C 0.473 177.981 177.584 -0.128 0.000 1.133 188 A CA 0.259 52.336 52.037 0.065 0.000 0.801 188 A CB -0.059 18.947 19.000 0.010 0.000 1.092 188 A HN 1.215 nan 8.150 nan 0.000 0.504 189 D N -1.170 118.942 120.400 -0.479 0.000 2.447 189 D HA 0.012 4.651 4.640 -0.001 0.000 0.265 189 D C 0.729 176.670 176.300 -0.598 0.000 1.250 189 D CA 0.024 53.594 54.000 -0.717 0.000 1.046 189 D CB 0.358 40.772 40.800 -0.644 0.000 1.095 189 D HN 0.665 nan 8.370 nan 0.000 0.555 190 E N -0.512 119.307 120.200 -0.635 0.000 2.110 190 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 190 E C 1.973 178.386 176.600 -0.311 0.000 0.988 190 E CA 1.058 56.993 56.400 -0.774 0.000 0.804 190 E CB -0.249 29.293 29.700 -0.263 0.000 0.745 190 E HN 0.562 nan 8.360 nan 0.000 0.458 191 A N 1.007 123.710 122.820 -0.194 0.000 2.019 191 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 191 A C 1.562 179.094 177.584 -0.087 0.000 1.164 191 A CA 1.286 53.262 52.037 -0.101 0.000 0.644 191 A CB -0.246 18.709 19.000 -0.074 0.000 0.805 191 A HN 0.276 nan 8.150 nan 0.000 0.449 192 E N -1.166 118.964 120.200 -0.117 0.000 2.419 192 E HA 0.109 4.459 4.350 -0.001 0.000 0.190 192 E C -0.329 176.271 176.600 0.001 0.000 1.040 192 E CA -0.327 56.043 56.400 -0.050 0.000 0.900 192 E CB 0.259 29.933 29.700 -0.042 0.000 1.054 192 E HN 0.226 nan 8.360 nan 0.000 0.462 193 K N -0.519 119.863 120.400 -0.029 0.000 3.160 193 K HA -0.234 4.086 4.320 -0.001 0.000 0.280 193 K C -0.937 175.865 176.600 0.336 0.000 1.154 193 K CA 0.508 56.918 56.287 0.206 0.000 0.822 193 K CB -2.629 30.022 32.500 0.252 0.000 1.239 193 K HN 0.419 nan 8.250 nan 0.000 0.489 194 Y N -1.781 118.660 120.300 0.235 0.000 3.589 194 Y HA -0.325 4.224 4.550 -0.001 0.000 0.218 194 Y C 0.836 176.928 175.900 0.320 0.000 1.234 194 Y CA 0.696 58.903 58.100 0.177 0.000 1.576 194 Y CB -2.166 36.321 38.460 0.046 0.000 1.487 194 Y HN 0.447 nan 8.280 nan 0.000 0.616 195 N N 0.855 119.743 118.700 0.314 0.000 2.293 195 N HA 0.059 4.799 4.740 -0.001 0.000 0.253 195 N C 0.049 175.622 175.510 0.105 0.000 1.248 195 N CA -0.138 53.062 53.050 0.251 0.000 0.845 195 N CB 0.400 38.957 38.487 0.118 0.000 1.073 195 N HN 0.341 nan 8.380 nan 0.000 0.464 196 L N 5.010 126.188 121.223 -0.074 0.000 2.360 196 L HA 0.213 4.553 4.340 -0.001 0.000 0.276 196 L C -0.853 175.840 176.870 -0.296 0.000 1.121 196 L CA -0.117 54.431 54.840 -0.486 0.000 0.845 196 L CB 0.989 42.426 42.059 -1.037 0.000 1.143 196 L HN 0.220 nan 8.230 nan 0.000 0.452 197 V N 7.097 126.816 119.914 -0.325 0.000 2.284 197 V HA 0.395 4.515 4.120 -0.001 0.000 0.274 197 V C -0.398 175.584 176.094 -0.187 0.000 1.023 197 V CA -0.502 61.678 62.300 -0.200 0.000 0.808 197 V CB 1.007 32.739 31.823 -0.152 0.000 1.035 197 V HN 0.636 nan 8.190 nan 0.000 0.445 198 L N 4.374 125.537 121.223 -0.100 0.000 2.341 198 L HA 0.944 5.283 4.340 -0.001 0.000 0.278 198 L C 0.660 177.581 176.870 0.085 0.000 1.005 198 L CA 0.358 55.197 54.840 -0.002 0.000 0.818 198 L CB 1.775 43.809 42.059 -0.042 0.000 1.259 198 L HN 0.598 nan 8.230 nan 0.000 0.418 199 G N 2.548 111.445 108.800 0.162 0.000 2.510 199 G HA2 0.577 4.536 3.960 -0.001 0.000 0.280 199 G HA3 0.577 4.536 3.960 -0.001 0.000 0.280 199 G C -0.669 174.396 174.900 0.275 0.000 1.386 199 G CA -0.333 44.876 45.100 0.181 0.000 1.047 199 G HN 0.973 nan 8.290 nan 0.000 0.527 200 A N -0.847 122.108 122.820 0.225 0.000 2.511 200 A HA 0.408 4.728 4.320 -0.001 0.000 0.242 200 A C -0.106 177.651 177.584 0.288 0.000 1.069 200 A CA -0.394 51.787 52.037 0.239 0.000 0.763 200 A CB -0.140 18.945 19.000 0.142 0.000 1.001 200 A HN 0.765 nan 8.150 nan 0.000 0.498 201 F N 3.620 123.652 119.950 0.137 0.000 2.602 201 F HA 0.214 4.741 4.527 -0.001 0.000 0.385 201 F C 0.968 176.703 175.800 -0.107 0.000 1.063 201 F CA 0.314 58.217 58.000 -0.160 0.000 1.233 201 F CB 0.521 39.451 39.000 -0.117 0.000 1.067 201 F HN 0.252 nan 8.300 nan 0.000 0.564 202 V N 4.283 123.711 119.914 -0.810 0.000 2.436 202 V HA 0.096 4.216 4.120 -0.001 0.000 0.240 202 V C 0.149 175.752 176.094 -0.818 0.000 1.040 202 V CA 1.394 63.353 62.300 -0.569 0.000 1.052 202 V CB -0.544 31.112 31.823 -0.279 0.000 0.707 202 V HN 0.861 nan 8.190 nan 0.000 0.469 203 E N -1.248 118.222 120.200 -1.217 0.000 2.411 203 E HA 0.518 4.868 4.350 -0.001 0.000 0.279 203 E C -0.698 175.508 176.600 -0.657 0.000 1.132 203 E CA -0.328 55.585 56.400 -0.811 0.000 0.876 203 E CB 1.377 30.908 29.700 -0.283 0.000 1.335 203 E HN 0.462 nan 8.360 nan 0.000 0.436 204 G N 0.077 108.633 108.800 -0.406 0.000 2.226 204 G HA2 0.215 4.175 3.960 -0.001 0.000 0.257 204 G HA3 0.215 4.175 3.960 -0.001 0.000 0.257 204 G C 0.160 174.789 174.900 -0.452 0.000 1.732 204 G CA -0.105 44.490 45.100 -0.842 0.000 0.914 204 G HN 0.844 nan 8.290 nan 0.000 0.742 205 S N 0.201 115.522 115.700 -0.633 0.000 2.474 205 S HA 0.126 4.595 4.470 -0.001 0.000 0.235 205 S C 2.375 176.888 174.600 -0.144 0.000 0.997 205 S CA 1.757 59.811 58.200 -0.243 0.000 0.949 205 S CB 0.174 63.288 63.200 -0.143 0.000 0.766 205 S HN 1.865 nan 8.310 nan 0.000 0.517 206 A N 1.497 124.194 122.820 -0.205 0.000 2.119 206 A HA 0.517 4.837 4.320 -0.001 0.000 0.216 206 A C 1.471 179.153 177.584 0.164 0.000 1.152 206 A CA 0.584 52.566 52.037 -0.092 0.000 0.708 206 A CB -1.258 17.490 19.000 -0.421 0.000 0.805 206 A HN 1.502 nan 8.150 nan 0.000 0.460 207 G N -0.585 108.277 108.800 0.104 0.000 2.860 207 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.553 207 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.553 207 G C -0.705 174.172 174.900 -0.039 0.000 1.439 207 G CA -0.015 45.097 45.100 0.020 0.000 0.879 207 G HN 0.510 nan 8.290 nan 0.000 0.545 208 D N -0.260 119.802 120.400 -0.563 0.000 2.347 208 D HA 0.580 5.219 4.640 -0.001 0.000 0.235 208 D C 0.625 176.773 176.300 -0.254 0.000 1.149 208 D CA 0.088 53.741 54.000 -0.579 0.000 0.850 208 D CB 0.593 40.739 40.800 -1.090 0.000 1.061 208 D HN 0.363 nan 8.370 nan 0.000 0.487 209 S N 3.535 119.040 115.700 -0.325 0.000 2.751 209 S HA 0.170 4.639 4.470 -0.001 0.000 0.247 209 S C 0.560 174.908 174.600 -0.419 0.000 1.103 209 S CA -0.393 57.378 58.200 -0.716 0.000 1.090 209 S CB 0.393 62.617 63.200 -1.628 0.000 0.928 209 S HN 0.468 nan 8.310 nan 0.000 0.502 210 L N 0.188 121.430 121.223 0.031 0.000 2.953 210 L HA 0.295 4.635 4.340 -0.001 0.000 0.258 210 L C 1.932 178.920 176.870 0.198 0.000 1.100 210 L CA 1.010 55.944 54.840 0.156 0.000 0.971 210 L CB -0.362 41.675 42.059 -0.037 0.000 1.474 210 L HN 0.166 nan 8.230 nan 0.000 0.540 211 T N -0.052 114.641 114.554 0.231 0.000 2.759 211 T HA -0.241 4.109 4.350 -0.001 0.000 0.269 211 T C 1.625 176.422 174.700 0.162 0.000 1.042 211 T CA 2.149 64.370 62.100 0.202 0.000 1.140 211 T CB -0.502 68.501 68.868 0.225 0.000 0.864 211 T HN 0.346 nan 8.240 nan 0.000 0.455 212 F N 1.766 121.731 119.950 0.026 0.000 2.147 212 F HA -0.251 4.276 4.527 -0.001 0.000 0.301 212 F C 2.177 177.906 175.800 -0.118 0.000 1.084 212 F CA 1.582 59.540 58.000 -0.070 0.000 1.268 212 F CB -0.264 38.651 39.000 -0.142 0.000 1.009 212 F HN 0.349 nan 8.300 nan 0.000 0.486 213 H N -0.489 118.663 119.070 0.136 0.000 2.539 213 H HA 0.063 4.618 4.556 -0.001 0.000 0.269 213 H C 0.500 175.793 175.328 -0.059 0.000 0.980 213 H CA 0.010 56.100 56.048 0.070 0.000 1.152 213 H CB -0.695 29.208 29.762 0.234 0.000 1.407 213 H HN 0.335 nan 8.280 nan 0.000 0.564 214 N N 2.005 120.706 118.700 0.001 0.000 2.353 214 N HA -0.164 4.576 4.740 -0.001 0.000 0.248 214 N C 0.158 175.638 175.510 -0.050 0.000 1.240 214 N CA 0.380 53.399 53.050 -0.050 0.000 0.862 214 N CB 0.345 38.819 38.487 -0.021 0.000 1.086 214 N HN 0.204 nan 8.380 nan 0.000 0.453 215 N N 0.979 119.645 118.700 -0.057 0.000 2.780 215 N HA -0.235 4.504 4.740 -0.001 0.000 0.248 215 N C -1.539 173.988 175.510 0.028 0.000 1.102 215 N CA 0.843 53.882 53.050 -0.019 0.000 0.697 215 N CB -0.893 37.584 38.487 -0.018 0.000 1.028 215 N HN 0.729 nan 8.380 nan 0.000 0.554 216 Q N -0.356 119.490 119.800 0.077 0.000 2.356 216 Q HA 0.647 4.986 4.340 -0.001 0.000 0.270 216 Q C -0.619 175.579 176.000 0.330 0.000 1.058 216 Q CA -0.512 55.399 55.803 0.180 0.000 0.802 216 Q CB 1.446 30.313 28.738 0.214 0.000 1.303 216 Q HN 0.214 nan 8.270 nan 0.000 0.444 217 S N 2.435 118.318 115.700 0.305 0.000 2.573 217 S HA 0.214 4.684 4.470 -0.001 0.000 0.277 217 S C -0.331 174.563 174.600 0.490 0.000 1.346 217 S CA -0.287 58.146 58.200 0.387 0.000 1.034 217 S CB 0.075 63.436 63.200 0.269 0.000 0.879 217 S HN 0.549 nan 8.310 nan 0.000 0.528 218 F N 1.792 121.955 119.950 0.354 0.000 2.459 218 F HA 0.345 4.871 4.527 -0.001 0.000 0.346 218 F C 0.608 176.571 175.800 0.272 0.000 1.128 218 F CA 0.304 58.332 58.000 0.047 0.000 1.268 218 F CB 0.595 39.574 39.000 -0.035 0.000 1.161 218 F HN 0.373 nan 8.300 nan 0.000 0.583 219 S N 1.885 117.350 115.700 -0.391 0.000 2.541 219 S HA 0.619 5.089 4.470 -0.001 0.000 0.280 219 S C -0.652 173.829 174.600 -0.198 0.000 1.112 219 S CA -0.678 57.508 58.200 -0.023 0.000 0.925 219 S CB 1.785 65.071 63.200 0.143 0.000 1.067 219 S HN 0.807 nan 8.310 nan 0.000 0.479 220 T N -1.123 113.500 114.554 0.116 0.000 2.926 220 T HA 0.449 4.799 4.350 -0.001 0.000 0.289 220 T C 1.045 175.779 174.700 0.057 0.000 1.054 220 T CA -1.067 61.065 62.100 0.053 0.000 1.015 220 T CB 1.188 70.178 68.868 0.205 0.000 1.167 220 T HN 0.599 nan 8.240 nan 0.000 0.526 221 K N 0.434 120.825 120.400 -0.016 0.000 2.218 221 K HA -0.176 4.144 4.320 -0.001 0.000 0.205 221 K C 0.822 177.409 176.600 -0.022 0.000 1.046 221 K CA 2.058 58.318 56.287 -0.046 0.000 0.933 221 K CB -0.446 31.902 32.500 -0.253 0.000 0.728 221 K HN 0.717 nan 8.250 nan 0.000 0.454 222 D N -0.520 119.883 120.400 0.006 0.000 2.398 222 D HA -0.017 4.623 4.640 -0.001 0.000 0.210 222 D C 0.110 176.405 176.300 -0.008 0.000 1.094 222 D CA 0.027 54.030 54.000 0.006 0.000 0.839 222 D CB 0.265 41.078 40.800 0.022 0.000 0.963 222 D HN 0.068 nan 8.370 nan 0.000 0.506 223 Q N 1.282 121.091 119.800 0.015 0.000 2.616 223 Q HA 0.155 4.494 4.340 -0.001 0.000 0.250 223 Q C -1.454 174.526 176.000 -0.033 0.000 0.991 223 Q CA -0.286 55.462 55.803 -0.093 0.000 0.707 223 Q CB 1.623 30.198 28.738 -0.271 0.000 1.247 223 Q HN 0.104 nan 8.270 nan 0.000 0.491 224 D N 2.117 122.494 120.400 -0.038 0.000 2.411 224 D HA 0.134 4.774 4.640 -0.001 0.000 0.225 224 D C -0.048 176.256 176.300 0.007 0.000 1.156 224 D CA -0.046 53.957 54.000 0.006 0.000 0.874 224 D CB 0.502 41.303 40.800 0.002 0.000 1.034 224 D HN 0.208 nan 8.370 nan 0.000 0.502 225 N N 3.148 121.880 118.700 0.053 0.000 2.282 225 N HA 0.063 4.803 4.740 -0.001 0.000 0.240 225 N C -0.287 175.293 175.510 0.116 0.000 1.182 225 N CA -0.321 52.769 53.050 0.067 0.000 0.874 225 N CB 0.597 39.137 38.487 0.088 0.000 1.126 225 N HN 0.544 nan 8.380 nan 0.000 0.516 226 D N -0.411 120.066 120.400 0.130 0.000 2.478 226 D HA 0.150 4.790 4.640 -0.001 0.000 0.274 226 D C 0.671 177.045 176.300 0.123 0.000 1.234 226 D CA -0.409 53.694 54.000 0.172 0.000 1.069 226 D CB 0.676 41.608 40.800 0.221 0.000 1.113 226 D HN -0.090 nan 8.370 nan 0.000 0.571 227 L N -0.573 120.730 121.223 0.133 0.000 3.094 227 L HA 0.317 4.657 4.340 -0.001 0.000 0.254 227 L C 0.319 177.243 176.870 0.090 0.000 1.298 227 L CA -0.404 54.491 54.840 0.093 0.000 1.050 227 L CB -0.764 41.340 42.059 0.075 0.000 1.420 227 L HN 0.362 nan 8.230 nan 0.000 0.548 228 N N 0.001 118.755 118.700 0.091 0.000 2.269 228 N HA 0.130 4.869 4.740 -0.001 0.000 0.304 228 N C 1.107 176.646 175.510 0.049 0.000 1.072 228 N CA 0.120 53.217 53.050 0.078 0.000 0.802 228 N CB 2.226 40.772 38.487 0.099 0.000 1.348 228 N HN 0.114 nan 8.380 nan 0.000 0.484 229 T N -0.103 114.472 114.554 0.036 0.000 2.759 229 T HA -0.018 4.331 4.350 -0.001 0.000 0.269 229 T C 1.198 175.905 174.700 0.011 0.000 1.042 229 T CA 1.126 63.238 62.100 0.020 0.000 1.140 229 T CB -0.349 68.527 68.868 0.014 0.000 0.864 229 T HN 0.482 nan 8.240 nan 0.000 0.455 230 G N 0.697 109.502 108.800 0.009 0.000 2.531 230 G HA2 0.405 4.365 3.960 -0.001 0.000 0.253 230 G HA3 0.405 4.365 3.960 -0.001 0.000 0.253 230 G C -0.686 174.208 174.900 -0.010 0.000 1.439 230 G CA -1.001 44.093 45.100 -0.009 0.000 1.056 230 G HN 0.543 nan 8.290 nan 0.000 0.555 231 N N -1.343 117.335 118.700 -0.038 0.000 2.564 231 N HA 0.230 4.970 4.740 -0.001 0.000 0.248 231 N C 0.980 176.428 175.510 -0.104 0.000 0.986 231 N CA -0.771 52.252 53.050 -0.045 0.000 0.921 231 N CB 0.819 39.286 38.487 -0.034 0.000 1.136 231 N HN 0.310 nan 8.380 nan 0.000 0.509 232 c N 2.042 120.568 118.600 -0.122 0.000 2.413 232 c HA -0.148 4.422 4.570 -0.001 0.000 0.276 232 c C 2.742 176.549 174.090 -0.472 0.000 1.248 232 c CA 1.212 57.385 56.329 -0.260 0.000 1.742 232 c CB -1.245 41.029 42.510 -0.395 0.000 2.017 232 c HN 0.898 nan 8.230 nan 0.000 0.481 233 A N 0.355 122.936 122.820 -0.398 0.000 1.908 233 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 233 A C 2.272 179.907 177.584 0.085 0.000 1.181 233 A CA 2.350 54.330 52.037 -0.094 0.000 0.627 233 A CB -0.675 18.386 19.000 0.101 0.000 0.818 233 A HN 0.399 nan 8.150 nan 0.000 0.445 234 V N -0.371 119.565 119.914 0.037 0.000 2.283 234 V HA -0.290 3.829 4.120 -0.001 0.000 0.243 234 V C 2.603 178.624 176.094 -0.123 0.000 1.039 234 V CA 2.114 64.462 62.300 0.079 0.000 1.016 234 V CB -0.793 31.054 31.823 0.040 0.000 0.650 234 V HN 0.559 nan 8.190 nan 0.000 0.449 235 M N -0.713 118.720 119.600 -0.279 0.000 2.082 235 M HA -0.196 4.284 4.480 -0.001 0.000 0.258 235 M C 1.584 177.441 176.300 -0.738 0.000 1.069 235 M CA 2.257 57.200 55.300 -0.595 0.000 1.102 235 M CB -0.288 31.781 32.600 -0.885 0.000 1.336 235 M HN 0.355 nan 8.290 nan 0.000 0.404 236 F N -0.387 119.498 119.950 -0.107 0.000 2.639 236 F HA 0.219 4.745 4.527 -0.001 0.000 0.302 236 F C 0.317 176.084 175.800 -0.055 0.000 1.097 236 F CA -0.349 57.614 58.000 -0.062 0.000 1.294 236 F CB -0.347 38.674 39.000 0.036 0.000 1.027 236 F HN 0.134 nan 8.300 nan 0.000 0.550 237 Q N 0.492 120.292 119.800 -0.001 0.000 2.452 237 Q HA -0.157 4.183 4.340 -0.001 0.000 0.318 237 Q C 0.480 176.562 176.000 0.137 0.000 1.386 237 Q CA 0.566 56.287 55.803 -0.137 0.000 0.872 237 Q CB -1.647 26.887 28.738 -0.341 0.000 1.151 237 Q HN 0.670 nan 8.270 nan 0.000 0.417 238 G N -1.083 107.924 108.800 0.344 0.000 2.772 238 G HA2 0.873 4.833 3.960 -0.001 0.000 0.284 238 G HA3 0.873 4.833 3.960 -0.001 0.000 0.284 238 G C -1.823 173.251 174.900 0.290 0.000 1.217 238 G CA -0.115 45.191 45.100 0.345 0.000 0.831 238 G HN 0.670 nan 8.290 nan 0.000 0.523 239 A N -1.125 121.732 122.820 0.061 0.000 2.491 239 A HA 0.737 5.056 4.320 -0.001 0.000 0.293 239 A C -1.522 175.674 177.584 -0.646 0.000 1.047 239 A CA -0.296 51.490 52.037 -0.420 0.000 0.735 239 A CB 0.859 19.245 19.000 -1.023 0.000 1.281 239 A HN 1.218 nan 8.150 nan 0.000 0.398 240 W N 2.150 122.518 121.300 -1.554 0.000 2.882 240 W HA 0.311 4.971 4.660 -0.001 0.000 0.382 240 W C -1.273 174.471 176.519 -1.291 0.000 1.143 240 W CA -0.716 55.734 57.345 -1.491 0.000 1.155 240 W CB 0.811 29.412 29.460 -1.431 0.000 1.466 240 W HN 0.752 nan 8.180 nan 0.000 0.570 241 W N 3.798 124.733 121.300 -0.609 0.000 1.694 241 W HA 0.154 4.814 4.660 -0.001 0.000 0.425 241 W C -0.610 176.020 176.519 0.185 0.000 0.615 241 W CA -0.346 56.903 57.345 -0.160 0.000 2.237 241 W CB -1.136 28.253 29.460 -0.119 0.000 1.478 241 W HN 0.032 nan 8.180 nan 0.000 0.427 242 Y N 1.472 122.027 120.300 0.425 0.000 2.702 242 Y HA -0.101 4.449 4.550 -0.001 0.000 0.336 242 Y C 1.406 177.535 175.900 0.382 0.000 1.235 242 Y CA 0.915 59.316 58.100 0.502 0.000 1.492 242 Y CB 0.849 39.511 38.460 0.336 0.000 1.308 242 Y HN 0.092 nan 8.280 nan 0.000 0.589 243 K N 1.101 121.821 120.400 0.534 0.000 3.038 243 K HA 0.140 4.460 4.320 -0.001 0.000 0.232 243 K C -0.067 176.696 176.600 0.271 0.000 1.124 243 K CA -0.051 56.396 56.287 0.266 0.000 1.232 243 K CB 0.225 32.720 32.500 -0.009 0.000 1.767 243 K HN 0.442 nan 8.250 nan 0.000 0.463 244 N N 0.097 118.968 118.700 0.285 0.000 2.711 244 N HA 0.176 4.916 4.740 -0.001 0.000 0.263 244 N C -0.713 174.938 175.510 0.235 0.000 1.667 244 N CA -0.131 53.062 53.050 0.238 0.000 0.785 244 N CB 0.235 38.817 38.487 0.160 0.000 1.231 244 N HN 0.222 nan 8.380 nan 0.000 0.503 245 c N -0.291 118.427 118.600 0.197 0.000 2.378 245 c HA 0.354 4.923 4.570 -0.001 0.000 0.389 245 c C 0.325 174.748 174.090 0.556 0.000 1.394 245 c CA 0.063 56.586 56.329 0.324 0.000 2.275 245 c CB -0.422 42.256 42.510 0.280 0.000 2.567 245 c HN 0.756 nan 8.230 nan 0.000 0.556 246 H N -1.291 117.912 119.070 0.222 0.000 3.014 246 H HA 0.295 4.851 4.556 -0.001 0.000 0.337 246 H C -0.458 174.848 175.328 -0.037 0.000 1.320 246 H CA 0.381 56.649 56.048 0.366 0.000 1.128 246 H CB 0.942 30.968 29.762 0.440 0.000 1.862 246 H HN 0.101 nan 8.280 nan 0.000 0.536 247 T N -1.209 113.509 114.554 0.273 0.000 2.975 247 T HA 0.241 4.591 4.350 -0.001 0.000 0.261 247 T C 0.193 174.933 174.700 0.066 0.000 0.984 247 T CA 0.398 62.487 62.100 -0.018 0.000 0.911 247 T CB -0.177 68.417 68.868 -0.456 0.000 1.127 247 T HN 0.673 nan 8.240 nan 0.000 0.514 248 S N 0.916 116.746 115.700 0.217 0.000 2.569 248 S HA 0.739 5.208 4.470 -0.001 0.000 0.280 248 S C -1.013 173.046 174.600 -0.902 0.000 1.111 248 S CA -0.829 57.236 58.200 -0.225 0.000 0.887 248 S CB 1.901 64.975 63.200 -0.210 0.000 1.095 248 S HN 0.103 nan 8.310 nan 0.000 0.476 249 N N 0.877 118.957 118.700 -1.033 0.000 2.639 249 N HA 0.266 5.006 4.740 -0.001 0.000 0.265 249 N C -0.352 174.629 175.510 -0.882 0.000 1.689 249 N CA -0.218 52.047 53.050 -1.309 0.000 0.813 249 N CB 0.103 37.966 38.487 -1.040 0.000 1.353 249 N HN 0.460 nan 8.380 nan 0.000 0.510 250 L N 0.159 120.721 121.223 -1.101 0.000 2.376 250 L HA 0.212 4.551 4.340 -0.001 0.000 0.219 250 L C 0.982 177.722 176.870 -0.216 0.000 1.133 250 L CA 0.939 55.545 54.840 -0.390 0.000 0.816 250 L CB -0.419 41.599 42.059 -0.067 0.000 0.933 250 L HN 0.356 nan 8.230 nan 0.000 0.449 251 N N -0.276 118.312 118.700 -0.186 0.000 2.276 251 N HA 0.106 4.846 4.740 -0.001 0.000 0.212 251 N C 0.952 176.503 175.510 0.068 0.000 1.127 251 N CA 0.312 53.400 53.050 0.062 0.000 0.834 251 N CB 0.229 38.936 38.487 0.367 0.000 1.014 251 N HN 0.216 nan 8.380 nan 0.000 0.491 252 G N 0.185 108.938 108.800 -0.078 0.000 2.570 252 G HA2 0.138 4.097 3.960 -0.001 0.000 0.276 252 G HA3 0.138 4.097 3.960 -0.001 0.000 0.276 252 G C 0.360 175.266 174.900 0.010 0.000 1.346 252 G CA -0.509 44.576 45.100 -0.024 0.000 1.034 252 G HN 0.075 nan 8.290 nan 0.000 0.512 253 R N -1.032 119.458 120.500 -0.018 0.000 2.590 253 R HA 0.009 4.349 4.340 -0.001 0.000 0.274 253 R C -0.905 175.400 176.300 0.008 0.000 1.061 253 R CA -0.265 55.838 56.100 0.005 0.000 1.081 253 R CB 0.582 30.838 30.300 -0.073 0.000 0.984 253 R HN 0.522 nan 8.270 nan 0.000 0.448 254 Y N 3.409 123.692 120.300 -0.027 0.000 2.594 254 Y HA 0.047 4.596 4.550 -0.001 0.000 0.344 254 Y C 0.969 176.854 175.900 -0.025 0.000 1.185 254 Y CA 0.179 58.276 58.100 -0.005 0.000 1.565 254 Y CB -0.211 38.270 38.460 0.036 0.000 1.415 254 Y HN 0.499 nan 8.280 nan 0.000 0.488 255 L N 3.937 125.060 121.223 -0.166 0.000 2.567 255 L HA 0.151 4.491 4.340 -0.001 0.000 0.225 255 L C 0.760 177.503 176.870 -0.212 0.000 1.119 255 L CA 0.194 54.933 54.840 -0.167 0.000 0.871 255 L CB -0.151 41.724 42.059 -0.306 0.000 1.036 255 L HN 0.557 nan 8.230 nan 0.000 0.459 256 R N 0.044 120.341 120.500 -0.339 0.000 3.390 256 R HA -0.129 4.211 4.340 -0.001 0.000 0.280 256 R C 0.514 176.166 176.300 -1.080 0.000 1.126 256 R CA 0.182 55.901 56.100 -0.635 0.000 0.757 256 R CB -2.191 27.867 30.300 -0.403 0.000 1.296 256 R HN 0.602 nan 8.270 nan 0.000 0.431 257 G N -1.114 107.204 108.800 -0.804 0.000 2.408 257 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.204 257 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.204 257 G C -0.345 174.032 174.900 -0.872 0.000 1.186 257 G CA -0.391 44.051 45.100 -1.097 0.000 1.139 257 G HN 0.161 nan 8.290 nan 0.000 0.563 258 T N 1.905 116.141 114.554 -0.529 0.000 2.902 258 T HA 0.528 4.877 4.350 -0.001 0.000 0.301 258 T C 0.082 174.676 174.700 -0.176 0.000 1.012 258 T CA 1.381 63.321 62.100 -0.267 0.000 1.151 258 T CB 0.274 69.090 68.868 -0.087 0.000 0.946 258 T HN 1.132 nan 8.240 nan 0.000 0.542 259 H N -0.880 118.125 119.070 -0.109 0.000 2.771 259 H HA 0.624 5.179 4.556 -0.001 0.000 0.361 259 H C 0.930 176.257 175.328 -0.003 0.000 1.108 259 H CA -1.072 54.934 56.048 -0.070 0.000 1.201 259 H CB 1.029 30.740 29.762 -0.085 0.000 1.681 259 H HN 0.487 nan 8.280 nan 0.000 0.534 260 G N 1.423 110.292 108.800 0.115 0.000 2.484 260 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.218 260 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.218 260 G C 0.316 175.318 174.900 0.171 0.000 1.130 260 G CA 0.329 45.488 45.100 0.098 0.000 0.784 260 G HN 0.853 nan 8.290 nan 0.000 0.543 261 S N -0.184 115.652 115.700 0.226 0.000 2.562 261 S HA 0.345 4.815 4.470 -0.001 0.000 0.281 261 S C -0.400 174.425 174.600 0.375 0.000 1.333 261 S CA -0.779 57.557 58.200 0.226 0.000 1.052 261 S CB 0.970 64.230 63.200 0.100 0.000 0.884 261 S HN 0.150 nan 8.310 nan 0.000 0.506 262 F N 3.613 123.658 119.950 0.158 0.000 2.421 262 F HA 0.499 5.026 4.527 -0.001 0.000 0.358 262 F C 1.023 176.988 175.800 0.275 0.000 1.115 262 F CA -0.210 57.897 58.000 0.178 0.000 1.160 262 F CB -0.124 38.930 39.000 0.090 0.000 1.123 262 F HN 1.178 nan 8.300 nan 0.000 0.508 263 A N 4.194 126.837 122.820 -0.294 0.000 2.847 263 A HA -0.333 3.987 4.320 -0.001 0.000 0.263 263 A C 0.909 178.581 177.584 0.145 0.000 1.391 263 A CA 1.350 53.202 52.037 -0.309 0.000 0.866 263 A CB -2.685 15.490 19.000 -1.375 0.000 1.057 263 A HN 0.945 nan 8.150 nan 0.000 0.673 264 N N -0.190 118.580 118.700 0.117 0.000 2.214 264 N HA 0.356 5.095 4.740 -0.001 0.000 0.214 264 N C 0.623 176.061 175.510 -0.121 0.000 1.132 264 N CA 0.865 53.946 53.050 0.052 0.000 0.856 264 N CB -0.195 38.289 38.487 -0.005 0.000 1.020 264 N HN 0.825 nan 8.380 nan 0.000 0.509 265 G N 0.268 108.967 108.800 -0.169 0.000 2.671 265 G HA2 0.552 4.511 3.960 -0.001 0.000 0.275 265 G HA3 0.552 4.511 3.960 -0.001 0.000 0.275 265 G C -0.364 174.497 174.900 -0.065 0.000 1.368 265 G CA -0.920 44.058 45.100 -0.204 0.000 1.044 265 G HN 0.175 nan 8.290 nan 0.000 0.543 266 I N 2.255 122.800 120.570 -0.043 0.000 2.352 266 I HA 0.086 4.256 4.170 -0.001 0.000 0.303 266 I C -0.413 175.808 176.117 0.173 0.000 1.194 266 I CA -0.222 61.081 61.300 0.005 0.000 1.518 266 I CB -0.711 37.284 38.000 -0.008 0.000 1.489 266 I HN 0.107 nan 8.210 nan 0.000 0.702 267 N N 5.248 124.017 118.700 0.115 0.000 2.405 267 N HA 0.356 5.096 4.740 -0.001 0.000 0.299 267 N C -1.297 174.380 175.510 0.279 0.000 1.075 267 N CA -0.475 52.704 53.050 0.214 0.000 0.884 267 N CB 2.483 41.081 38.487 0.185 0.000 1.194 267 N HN 0.502 nan 8.380 nan 0.000 0.491 268 W N 3.311 124.694 121.300 0.137 0.000 2.631 268 W HA 0.201 4.860 4.660 -0.001 0.000 0.321 268 W C 0.828 177.322 176.519 -0.042 0.000 1.004 268 W CA -0.605 56.782 57.345 0.069 0.000 1.291 268 W CB 1.249 30.787 29.460 0.130 0.000 1.300 268 W HN 0.677 nan 8.180 nan 0.000 0.422 269 K N 1.854 122.054 120.400 -0.333 0.000 2.032 269 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 269 K C 1.789 178.228 176.600 -0.269 0.000 1.048 269 K CA 2.553 58.533 56.287 -0.510 0.000 0.927 269 K CB -0.097 31.956 32.500 -0.745 0.000 0.712 269 K HN 0.381 nan 8.250 nan 0.000 0.441 270 S N -1.029 114.546 115.700 -0.208 0.000 2.561 270 S HA 0.037 4.507 4.470 -0.001 0.000 0.225 270 S C 1.613 176.293 174.600 0.134 0.000 0.977 270 S CA 0.392 58.560 58.200 -0.054 0.000 0.926 270 S CB 0.250 63.404 63.200 -0.077 0.000 0.769 270 S HN 0.459 nan 8.310 nan 0.000 0.533 271 G N 1.901 110.906 108.800 0.341 0.000 2.682 271 G HA2 0.211 4.170 3.960 -0.001 0.000 0.221 271 G HA3 0.211 4.170 3.960 -0.001 0.000 0.221 271 G C 1.062 176.048 174.900 0.142 0.000 1.386 271 G CA -0.235 45.068 45.100 0.339 0.000 0.909 271 G HN 0.476 nan 8.290 nan 0.000 0.558 272 K N 0.147 120.616 120.400 0.115 0.000 2.413 272 K HA 0.409 4.728 4.320 -0.001 0.000 0.204 272 K C 0.607 177.149 176.600 -0.097 0.000 1.041 272 K CA 0.345 56.550 56.287 -0.136 0.000 1.082 272 K CB 1.461 33.651 32.500 -0.517 0.000 0.871 272 K HN 0.646 nan 8.250 nan 0.000 0.535 273 G N 0.840 109.599 108.800 -0.069 0.000 2.685 273 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.387 273 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.387 273 G C -0.237 174.589 174.900 -0.123 0.000 1.324 273 G CA -0.664 44.344 45.100 -0.153 0.000 0.878 273 G HN 0.141 nan 8.290 nan 0.000 0.527 274 Y N 0.954 121.249 120.300 -0.010 0.000 2.529 274 Y HA 0.219 4.768 4.550 -0.001 0.000 0.290 274 Y C 2.199 178.061 175.900 -0.064 0.000 1.177 274 Y CA 0.851 58.911 58.100 -0.067 0.000 1.305 274 Y CB 0.318 38.689 38.460 -0.148 0.000 1.047 274 Y HN 0.423 nan 8.280 nan 0.000 0.522 275 N N -1.112 117.573 118.700 -0.026 0.000 2.365 275 N HA 0.017 4.757 4.740 -0.001 0.000 0.257 275 N C -1.349 173.800 175.510 -0.601 0.000 1.287 275 N CA 0.107 52.897 53.050 -0.433 0.000 0.882 275 N CB 0.659 39.048 38.487 -0.162 0.000 1.250 275 N HN 0.158 nan 8.380 nan 0.000 0.507 276 Y N 0.958 120.993 120.300 -0.443 0.000 2.331 276 Y HA 0.276 4.826 4.550 -0.001 0.000 0.326 276 Y C -0.815 174.994 175.900 -0.152 0.000 1.020 276 Y CA -0.784 57.130 58.100 -0.309 0.000 1.136 276 Y CB 1.454 39.729 38.460 -0.309 0.000 1.157 276 Y HN -0.182 nan 8.280 nan 0.000 0.444 277 S N 6.082 121.632 115.700 -0.249 0.000 2.422 277 S HA 0.432 4.901 4.470 -0.001 0.000 0.298 277 S C -0.914 173.573 174.600 -0.188 0.000 1.118 277 S CA -0.311 57.820 58.200 -0.115 0.000 1.083 277 S CB -0.010 63.122 63.200 -0.113 0.000 0.971 277 S HN 0.564 nan 8.310 nan 0.000 0.478 278 Y N 3.348 123.656 120.300 0.013 0.000 2.511 278 Y HA 0.128 4.678 4.550 -0.001 0.000 0.347 278 Y C 1.732 177.455 175.900 -0.294 0.000 1.257 278 Y CA 0.255 58.350 58.100 -0.008 0.000 1.469 278 Y CB 0.569 38.996 38.460 -0.055 0.000 1.353 278 Y HN 0.702 nan 8.280 nan 0.000 0.617 279 K N 0.372 120.505 120.400 -0.445 0.000 2.062 279 K HA 0.061 4.381 4.320 -0.001 0.000 0.205 279 K C -0.535 175.947 176.600 -0.197 0.000 1.051 279 K CA 0.910 56.704 56.287 -0.821 0.000 0.941 279 K CB 0.165 31.867 32.500 -1.329 0.000 0.719 279 K HN 0.423 nan 8.250 nan 0.000 0.440 280 V N 0.280 120.090 119.914 -0.174 0.000 2.735 280 V HA 0.331 4.450 4.120 -0.001 0.000 0.310 280 V C -1.033 174.959 176.094 -0.169 0.000 1.061 280 V CA -0.928 61.297 62.300 -0.124 0.000 0.913 280 V CB 1.666 33.385 31.823 -0.173 0.000 1.005 280 V HN 0.168 nan 8.190 nan 0.000 0.428 281 S N 3.421 119.025 115.700 -0.160 0.000 2.575 281 S HA 0.720 5.190 4.470 -0.001 0.000 0.278 281 S C -1.279 173.184 174.600 -0.228 0.000 1.139 281 S CA -0.518 57.547 58.200 -0.224 0.000 0.954 281 S CB 1.727 64.822 63.200 -0.175 0.000 1.054 281 S HN 0.819 nan 8.310 nan 0.000 0.483 282 E N 3.019 123.054 120.200 -0.275 0.000 2.308 282 E HA 0.441 4.790 4.350 -0.001 0.000 0.275 282 E C -1.287 175.086 176.600 -0.378 0.000 0.890 282 E CA -0.481 55.730 56.400 -0.314 0.000 0.754 282 E CB 2.219 31.752 29.700 -0.277 0.000 1.207 282 E HN 0.634 nan 8.360 nan 0.000 0.426 283 M N 3.307 122.589 119.600 -0.529 0.000 2.321 283 M HA 0.451 4.931 4.480 -0.001 0.000 0.315 283 M C -0.793 174.987 176.300 -0.866 0.000 1.052 283 M CA -0.640 54.227 55.300 -0.721 0.000 0.936 283 M CB 1.771 33.801 32.600 -0.950 0.000 1.639 283 M HN 0.339 nan 8.290 nan 0.000 0.433 284 K N 1.514 121.648 120.400 -0.445 0.000 2.551 284 K HA 0.829 5.149 4.320 -0.001 0.000 0.269 284 K C -1.473 175.272 176.600 0.241 0.000 0.949 284 K CA -0.976 55.262 56.287 -0.081 0.000 0.849 284 K CB 2.250 34.676 32.500 -0.124 0.000 1.411 284 K HN 0.554 nan 8.250 nan 0.000 0.432 285 V N -1.589 118.595 119.914 0.450 0.000 3.102 285 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 285 V C -1.065 175.246 176.094 0.361 0.000 1.135 285 V CA -0.942 61.644 62.300 0.477 0.000 1.022 285 V CB 1.755 33.786 31.823 0.347 0.000 1.056 285 V HN 1.123 nan 8.190 nan 0.000 0.436 286 R N 0.876 121.452 120.500 0.127 0.000 2.690 286 R HA 0.642 4.982 4.340 -0.001 0.000 0.269 286 R C -3.365 172.862 176.300 -0.122 0.000 1.037 286 R CA -1.730 54.276 56.100 -0.157 0.000 0.877 286 R CB 1.281 31.209 30.300 -0.620 0.000 1.255 286 R HN 0.469 nan 8.270 nan 0.000 0.467 287 P HA -0.040 nan 4.420 nan 0.000 0.261 287 P C -0.462 176.786 177.300 -0.087 0.000 1.173 287 P CA 0.550 63.603 63.100 -0.079 0.000 0.760 287 P CB 0.616 32.264 31.700 -0.088 0.000 0.783 288 A N 0.000 122.802 122.820 -0.031 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 288 A CB 0.000 19.017 19.000 0.028 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486