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 3hfu_1_A DATA FIRST_RESID 91 DATA SEQUENCE GSLRIAVTPT FTSYFIGPLX ADFYARYPSI TLQLQEXSQE KIEDXLCRDE DATA SEQUENCE LDVGIAFAPV HSPELEAIPL LTESLALVVA QHHPLAVHEQ VALSRLHDEK DATA SEQUENCE LVLLSAEFAT REQIDHYCEK AGLHPQVVIE ANSISAVLEL IRRTSLSTLL DATA SEQUENCE PAAIATQHDG LKAISLAPPL LERTAVLLRR KNSWQTAAAK AFLHXALDKC DATA SEQUENCE AV 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 91 G C 0.000 174.902 174.900 0.004 0.000 0.946 91 G CA 0.000 45.102 45.100 0.003 0.000 0.502 92 S N -0.967 114.742 115.700 0.014 0.000 2.502 92 S HA 0.329 4.799 4.470 0.001 0.000 0.228 92 S C -0.023 174.577 174.600 -0.000 0.000 1.061 92 S CA 0.494 58.707 58.200 0.021 0.000 0.935 92 S CB 0.142 63.377 63.200 0.058 0.000 0.809 92 S HN 0.690 nan 8.310 nan 0.000 0.510 93 L N 2.243 123.454 121.223 -0.020 0.000 2.596 93 L HA 0.432 4.773 4.340 0.001 0.000 0.265 93 L C -1.590 175.194 176.870 -0.144 0.000 0.962 93 L CA -0.216 54.563 54.840 -0.102 0.000 0.891 93 L CB 1.381 43.364 42.059 -0.127 0.000 1.248 93 L HN -0.073 nan 8.230 nan 0.000 0.410 94 R N 5.950 126.355 120.500 -0.158 0.000 2.198 94 R HA 0.706 5.047 4.340 0.001 0.000 0.339 94 R C -0.829 175.340 176.300 -0.217 0.000 1.020 94 R CA -0.334 55.677 56.100 -0.149 0.000 0.864 94 R CB 1.042 31.282 30.300 -0.100 0.000 1.105 94 R HN 0.517 nan 8.270 nan 0.000 0.463 95 I N 1.676 122.109 120.570 -0.228 0.000 2.493 95 I HA 0.619 4.790 4.170 0.001 0.000 0.298 95 I C -0.215 175.818 176.117 -0.140 0.000 0.998 95 I CA -0.899 60.244 61.300 -0.262 0.000 1.137 95 I CB 2.146 39.929 38.000 -0.361 0.000 1.310 95 I HN 0.595 nan 8.210 nan 0.000 0.445 96 A N 5.465 128.214 122.820 -0.118 0.000 2.422 96 A HA 0.874 5.194 4.320 0.001 0.000 0.302 96 A C -0.973 176.576 177.584 -0.058 0.000 1.041 96 A CA -0.545 51.456 52.037 -0.061 0.000 0.708 96 A CB 1.782 20.752 19.000 -0.049 0.000 1.257 96 A HN 0.612 nan 8.150 nan 0.000 0.414 97 V N -0.794 119.119 119.914 -0.002 0.000 3.114 97 V HA 0.884 5.005 4.120 0.001 0.000 0.308 97 V C 0.021 176.211 176.094 0.161 0.000 1.168 97 V CA -0.402 61.907 62.300 0.015 0.000 1.015 97 V CB 1.221 33.063 31.823 0.031 0.000 1.050 97 V HN 1.238 nan 8.190 nan 0.000 0.433 98 T N 0.076 114.810 114.554 0.301 0.000 2.898 98 T HA 0.380 4.731 4.350 0.001 0.000 0.301 98 T C -1.691 173.238 174.700 0.381 0.000 1.049 98 T CA -0.909 61.403 62.100 0.353 0.000 1.095 98 T CB 0.796 69.922 68.868 0.431 0.000 0.976 98 T HN 0.622 nan 8.240 nan 0.000 0.539 99 P HA -0.316 nan 4.420 nan 0.000 0.224 99 P C 2.063 179.493 177.300 0.217 0.000 1.153 99 P CA 2.530 65.810 63.100 0.300 0.000 0.947 99 P CB -0.388 31.583 31.700 0.451 0.000 0.790 100 T N -3.916 110.724 114.554 0.144 0.000 2.803 100 T HA -0.198 4.152 4.350 0.001 0.000 0.269 100 T C 1.576 176.338 174.700 0.104 0.000 1.052 100 T CA 1.292 63.437 62.100 0.075 0.000 1.136 100 T CB -1.537 67.331 68.868 0.000 0.000 0.864 100 T HN 0.012 nan 8.240 nan 0.000 0.467 101 F N 2.029 122.074 119.950 0.158 0.000 2.293 101 F HA 0.039 4.566 4.527 0.000 0.000 0.300 101 F C 2.887 178.659 175.800 -0.046 0.000 1.086 101 F CA 1.072 59.028 58.000 -0.074 0.000 1.375 101 F CB -1.069 37.889 39.000 -0.071 0.000 1.045 101 F HN 0.159 nan 8.300 nan 0.000 0.516 102 T N -1.403 113.291 114.554 0.233 0.000 2.881 102 T HA -0.156 4.194 4.350 0.001 0.000 0.270 102 T C 1.842 176.633 174.700 0.151 0.000 1.068 102 T CA 1.587 63.788 62.100 0.168 0.000 1.131 102 T CB -0.311 68.655 68.868 0.163 0.000 0.871 102 T HN 0.146 nan 8.240 nan 0.000 0.479 103 S N 0.251 116.072 115.700 0.201 0.000 2.605 103 S HA 0.197 4.667 4.470 0.001 0.000 0.217 103 S C 0.842 175.658 174.600 0.361 0.000 0.958 103 S CA -0.179 58.176 58.200 0.258 0.000 0.919 103 S CB -0.121 63.231 63.200 0.253 0.000 0.780 103 S HN 0.897 nan 8.310 nan 0.000 0.507 104 Y N -4.121 116.277 120.300 0.164 0.000 2.654 104 Y HA 0.360 4.910 4.550 0.000 0.000 0.317 104 Y C 0.905 176.920 175.900 0.191 0.000 0.905 104 Y CA -0.696 57.489 58.100 0.141 0.000 0.918 104 Y CB -0.240 38.299 38.460 0.131 0.000 1.421 104 Y HN 0.082 nan 8.280 nan 0.000 0.569 105 F N 1.086 120.609 119.950 -0.711 0.000 2.289 105 F HA 0.210 4.737 4.527 0.001 0.000 0.280 105 F C 1.997 177.705 175.800 -0.153 0.000 1.045 105 F CA 1.120 58.852 58.000 -0.446 0.000 1.236 105 F CB -0.386 38.289 39.000 -0.541 0.000 1.116 105 F HN 0.011 nan 8.300 nan 0.000 0.550 106 I N 1.030 121.573 120.570 -0.045 0.000 2.335 106 I HA -0.133 4.037 4.170 0.001 0.000 0.251 106 I C 2.347 178.418 176.117 -0.077 0.000 1.129 106 I CA 1.807 63.083 61.300 -0.041 0.000 1.402 106 I CB -1.174 36.892 38.000 0.111 0.000 1.069 106 I HN 0.285 nan 8.210 nan 0.000 0.424 107 G N 0.665 109.434 108.800 -0.052 0.000 2.511 107 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 107 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 107 G C -0.303 174.566 174.900 -0.051 0.000 1.218 107 G CA 0.990 46.076 45.100 -0.023 0.000 0.788 107 G HN 0.326 nan 8.290 nan 0.000 0.560 108 P HA 0.024 nan 4.420 nan 0.000 0.218 108 P C 1.038 178.263 177.300 -0.126 0.000 1.148 108 P CA 0.255 63.296 63.100 -0.100 0.000 0.822 108 P CB 0.025 31.654 31.700 -0.119 0.000 0.784 112 D N -0.222 120.234 120.400 0.093 0.000 2.117 112 D HA -0.053 4.587 4.640 0.001 0.000 0.198 112 D C 1.556 177.906 176.300 0.084 0.000 0.982 112 D CA 1.566 55.597 54.000 0.051 0.000 0.828 112 D CB -0.290 40.516 40.800 0.009 0.000 0.967 112 D HN 0.398 nan 8.370 nan 0.000 0.464 113 F N 0.718 120.702 119.950 0.057 0.000 2.134 113 F HA -0.258 4.269 4.527 0.000 0.000 0.299 113 F C 2.315 178.211 175.800 0.160 0.000 1.097 113 F CA 1.121 59.211 58.000 0.150 0.000 1.264 113 F CB -0.449 38.717 39.000 0.275 0.000 1.001 113 F HN -0.079 nan 8.300 nan 0.000 0.479 114 Y N 0.769 121.171 120.300 0.170 0.000 2.145 114 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 114 Y C 2.364 178.223 175.900 -0.067 0.000 1.145 114 Y CA 1.581 59.718 58.100 0.061 0.000 1.148 114 Y CB -1.059 37.460 38.460 0.098 0.000 0.981 114 Y HN 0.062 nan 8.280 nan 0.000 0.507 115 A N 0.197 122.910 122.820 -0.178 0.000 2.019 115 A HA -0.190 4.130 4.320 0.001 0.000 0.219 115 A C 2.370 179.722 177.584 -0.387 0.000 1.164 115 A CA 1.820 53.695 52.037 -0.271 0.000 0.644 115 A CB -0.709 18.232 19.000 -0.098 0.000 0.805 115 A HN 0.557 nan 8.150 nan 0.000 0.449 116 R N -2.260 117.950 120.500 -0.482 0.000 2.112 116 R HA 0.014 4.354 4.340 0.001 0.000 0.216 116 R C -0.407 175.321 176.300 -0.954 0.000 1.080 116 R CA 0.806 56.454 56.100 -0.755 0.000 0.996 116 R CB 0.089 29.804 30.300 -0.976 0.000 0.902 116 R HN 0.505 nan 8.270 nan 0.000 0.449 117 Y N -0.766 119.227 120.300 -0.513 0.000 2.511 117 Y HA 0.375 4.926 4.550 0.002 0.000 0.356 117 Y C -2.118 173.531 175.900 -0.418 0.000 1.002 117 Y CA -2.674 55.151 58.100 -0.459 0.000 1.127 117 Y CB 1.426 39.527 38.460 -0.599 0.000 1.137 117 Y HN 0.086 nan 8.280 nan 0.000 0.652 118 P HA -0.157 nan 4.420 nan 0.000 0.220 118 P C 1.350 178.594 177.300 -0.093 0.000 1.144 118 P CA 1.620 64.363 63.100 -0.595 0.000 0.800 118 P CB 0.394 31.760 31.700 -0.556 0.000 0.772 119 S N -1.039 114.640 115.700 -0.036 0.000 2.481 119 S HA 0.029 4.499 4.470 0.001 0.000 0.231 119 S C 0.943 175.594 174.600 0.084 0.000 0.996 119 S CA 0.464 58.686 58.200 0.036 0.000 0.942 119 S CB -0.574 62.637 63.200 0.018 0.000 0.768 119 S HN 0.154 nan 8.310 nan 0.000 0.520 120 I N 3.117 123.758 120.570 0.118 0.000 2.325 120 I HA 0.128 4.299 4.170 0.001 0.000 0.291 120 I C 0.443 176.698 176.117 0.231 0.000 1.019 120 I CA -0.454 60.947 61.300 0.169 0.000 1.302 120 I CB 1.089 39.230 38.000 0.234 0.000 1.401 120 I HN 0.052 nan 8.210 nan 0.000 0.485 121 T N 5.698 120.348 114.554 0.159 0.000 2.869 121 T HA 0.585 4.936 4.350 0.001 0.000 0.295 121 T C -0.297 174.471 174.700 0.112 0.000 0.987 121 T CA -0.700 61.480 62.100 0.133 0.000 1.109 121 T CB 0.836 69.750 68.868 0.077 0.000 0.932 121 T HN 0.311 nan 8.240 nan 0.000 0.518 122 L N 2.088 123.369 121.223 0.098 0.000 2.334 122 L HA 0.619 4.960 4.340 0.001 0.000 0.276 122 L C -0.084 176.786 176.870 -0.001 0.000 1.014 122 L CA -1.119 53.753 54.840 0.052 0.000 0.815 122 L CB 1.856 43.973 42.059 0.097 0.000 1.268 122 L HN 0.591 nan 8.230 nan 0.000 0.428 123 Q N 3.353 123.131 119.800 -0.037 0.000 2.325 123 Q HA 0.525 4.865 4.340 0.001 0.000 0.270 123 Q C -1.738 174.225 176.000 -0.062 0.000 1.020 123 Q CA -0.272 55.506 55.803 -0.042 0.000 0.785 123 Q CB 1.787 30.498 28.738 -0.044 0.000 1.259 123 Q HN 0.490 nan 8.270 nan 0.000 0.452 124 L N 4.142 125.343 121.223 -0.038 0.000 2.356 124 L HA 0.607 4.948 4.340 0.001 0.000 0.277 124 L C -1.624 175.239 176.870 -0.011 0.000 0.996 124 L CA -0.285 54.536 54.840 -0.033 0.000 0.822 124 L CB 1.808 43.861 42.059 -0.010 0.000 1.256 124 L HN 0.847 nan 8.230 nan 0.000 0.413 125 Q N 3.952 123.745 119.800 -0.011 0.000 2.305 125 Q HA 0.371 4.711 4.340 0.001 0.000 0.271 125 Q C -0.949 175.068 176.000 0.029 0.000 1.046 125 Q CA -0.682 55.126 55.803 0.008 0.000 0.798 125 Q CB 3.105 31.841 28.738 -0.003 0.000 1.286 125 Q HN 0.714 nan 8.270 nan 0.000 0.435 129 Q N 0.802 120.671 119.800 0.116 0.000 2.181 129 Q HA -0.169 4.171 4.340 0.001 0.000 0.205 129 Q C 1.432 177.490 176.000 0.097 0.000 0.980 129 Q CA 2.297 58.170 55.803 0.115 0.000 0.862 129 Q CB -0.242 28.596 28.738 0.166 0.000 0.905 129 Q HN 0.848 nan 8.270 nan 0.000 0.429 130 E N 0.210 120.465 120.200 0.093 0.000 2.051 130 E HA -0.194 4.156 4.350 0.001 0.000 0.192 130 E C 2.010 178.637 176.600 0.044 0.000 0.991 130 E CA 1.263 57.708 56.400 0.075 0.000 0.799 130 E CB 0.019 29.744 29.700 0.042 0.000 0.748 130 E HN 0.290 nan 8.360 nan 0.000 0.449 131 K N 0.569 120.987 120.400 0.030 0.000 2.026 131 K HA -0.112 4.208 4.320 0.001 0.000 0.208 131 K C 2.248 178.855 176.600 0.011 0.000 1.048 131 K CA 1.055 57.351 56.287 0.015 0.000 0.929 131 K CB -0.183 32.321 32.500 0.007 0.000 0.713 131 K HN 0.122 nan 8.250 nan 0.000 0.439 132 I N 1.530 122.110 120.570 0.015 0.000 2.127 132 I HA -0.310 3.860 4.170 0.001 0.000 0.241 132 I C 2.285 178.400 176.117 -0.004 0.000 1.075 132 I CA 1.517 62.816 61.300 -0.002 0.000 1.334 132 I CB -0.370 37.626 38.000 -0.006 0.000 1.040 132 I HN 0.236 nan 8.210 nan 0.000 0.405 133 E N 0.525 120.733 120.200 0.013 0.000 2.058 133 E HA -0.238 4.113 4.350 0.001 0.000 0.194 133 E C 0.929 177.536 176.600 0.010 0.000 0.997 133 E CA 1.115 57.523 56.400 0.014 0.000 0.801 133 E CB -0.316 29.413 29.700 0.048 0.000 0.746 133 E HN 0.487 nan 8.360 nan 0.000 0.450 137 C N 0.835 120.127 119.300 -0.013 0.000 2.435 137 C HA -0.055 4.406 4.460 0.001 0.000 0.279 137 C C 2.221 177.207 174.990 -0.006 0.000 1.321 137 C CA 0.814 59.827 59.018 -0.008 0.000 1.752 137 C CB -0.978 26.761 27.740 -0.002 0.000 1.959 137 C HN 0.299 nan 8.230 nan 0.000 0.500 138 R N 0.635 121.130 120.500 -0.008 0.000 2.356 138 R HA 0.048 4.389 4.340 0.001 0.000 0.234 138 R C -0.140 176.155 176.300 -0.008 0.000 0.929 138 R CA 0.129 56.225 56.100 -0.006 0.000 1.084 138 R CB -0.246 30.050 30.300 -0.006 0.000 1.105 138 R HN 0.440 nan 8.270 nan 0.000 0.515 139 D N 1.164 121.557 120.400 -0.012 0.000 2.751 139 D HA -0.193 4.448 4.640 0.001 0.000 0.233 139 D C 0.044 176.332 176.300 -0.019 0.000 1.149 139 D CA 1.157 55.149 54.000 -0.014 0.000 0.682 139 D CB -0.563 40.235 40.800 -0.004 0.000 1.068 139 D HN 0.525 nan 8.370 nan 0.000 0.429 140 E N -0.663 119.524 120.200 -0.023 0.000 2.472 140 E HA 0.191 4.541 4.350 0.001 0.000 0.196 140 E C 0.714 177.291 176.600 -0.038 0.000 1.033 140 E CA 0.369 56.754 56.400 -0.025 0.000 0.886 140 E CB 0.783 30.471 29.700 -0.020 0.000 0.944 140 E HN 0.317 nan 8.360 nan 0.000 0.492 141 L N 0.249 121.444 121.223 -0.047 0.000 2.409 141 L HA 0.278 4.618 4.340 0.001 0.000 0.262 141 L C 0.110 176.931 176.870 -0.082 0.000 0.992 141 L CA -0.697 54.101 54.840 -0.070 0.000 0.817 141 L CB 2.211 44.228 42.059 -0.071 0.000 1.350 141 L HN -0.137 nan 8.230 nan 0.000 0.411 142 D N 0.374 120.704 120.400 -0.117 0.000 2.259 142 D HA 0.123 4.764 4.640 0.001 0.000 0.216 142 D C 0.124 176.337 176.300 -0.145 0.000 0.961 142 D CA 1.148 55.072 54.000 -0.126 0.000 0.878 142 D CB 1.070 41.776 40.800 -0.156 0.000 1.009 142 D HN 0.099 nan 8.370 nan 0.000 0.490 143 V N -0.212 119.582 119.914 -0.200 0.000 2.925 143 V HA 0.720 4.840 4.120 0.001 0.000 0.311 143 V C 0.082 176.077 176.094 -0.166 0.000 1.104 143 V CA -0.923 61.264 62.300 -0.188 0.000 0.954 143 V CB 2.301 33.949 31.823 -0.292 0.000 1.022 143 V HN 0.159 nan 8.190 nan 0.000 0.427 144 G N 2.177 110.902 108.800 -0.126 0.000 2.612 144 G HA2 0.821 4.782 3.960 0.001 0.000 0.298 144 G HA3 0.821 4.782 3.960 0.001 0.000 0.298 144 G C -1.629 173.164 174.900 -0.179 0.000 1.336 144 G CA -0.550 44.471 45.100 -0.132 0.000 0.953 144 G HN 0.578 nan 8.290 nan 0.000 0.482 145 I N 1.204 121.616 120.570 -0.263 0.000 2.468 145 I HA 0.635 4.806 4.170 0.001 0.000 0.285 145 I C 0.257 176.041 176.117 -0.554 0.000 1.039 145 I CA -0.445 60.537 61.300 -0.529 0.000 1.074 145 I CB 1.773 39.303 38.000 -0.783 0.000 1.228 145 I HN 0.789 nan 8.210 nan 0.000 0.436 146 A N 5.468 127.996 122.820 -0.488 0.000 3.742 146 A HA 0.872 5.192 4.320 0.001 0.000 0.282 146 A C -1.795 175.501 177.584 -0.480 0.000 1.117 146 A CA -0.398 51.455 52.037 -0.305 0.000 0.624 146 A CB 0.932 19.898 19.000 -0.057 0.000 1.548 146 A HN 0.408 nan 8.150 nan 0.000 0.723 147 F N -0.620 119.396 119.950 0.110 0.000 2.598 147 F HA 0.715 5.242 4.527 0.000 0.000 0.327 147 F C 0.771 176.565 175.800 -0.010 0.000 1.057 147 F CA -0.236 57.806 58.000 0.070 0.000 0.957 147 F CB 1.928 40.976 39.000 0.080 0.000 1.278 147 F HN 0.734 nan 8.300 nan 0.000 0.484 148 A N 2.039 124.971 122.820 0.187 0.000 2.371 148 A HA 0.647 4.967 4.320 0.001 0.000 0.257 148 A C -2.387 175.233 177.584 0.060 0.000 1.089 148 A CA -1.171 50.902 52.037 0.059 0.000 0.794 148 A CB -0.395 18.633 19.000 0.047 0.000 1.029 148 A HN 0.476 nan 8.150 nan 0.000 0.488 149 P HA 0.453 nan 4.420 nan 0.000 0.284 149 P C -0.883 176.234 177.300 -0.305 0.000 1.258 149 P CA -0.381 62.659 63.100 -0.100 0.000 0.824 149 P CB 1.287 32.955 31.700 -0.054 0.000 1.038 150 V N 3.447 123.211 119.914 -0.249 0.000 2.546 150 V HA 0.108 4.228 4.120 0.001 0.000 0.284 150 V C 1.636 177.538 176.094 -0.320 0.000 1.050 150 V CA -0.238 61.879 62.300 -0.304 0.000 0.981 150 V CB 0.472 32.215 31.823 -0.134 0.000 0.990 150 V HN 0.640 nan 8.190 nan 0.000 0.474 151 H N 0.943 120.023 119.070 0.016 0.000 2.451 151 H HA 0.095 4.651 4.556 0.001 0.000 0.294 151 H C 1.467 176.797 175.328 0.004 0.000 1.028 151 H CA 0.671 56.725 56.048 0.011 0.000 1.349 151 H CB 0.364 30.133 29.762 0.012 0.000 1.444 151 H HN 0.577 nan 8.280 nan 0.000 0.538 152 S N 2.359 118.117 115.700 0.097 0.000 2.510 152 S HA 0.068 4.538 4.470 0.001 0.000 0.279 152 S C -1.615 172.997 174.600 0.019 0.000 1.284 152 S CA -1.289 56.941 58.200 0.051 0.000 1.059 152 S CB 1.057 64.277 63.200 0.033 0.000 0.901 152 S HN 0.010 nan 8.310 nan 0.000 0.491 153 P HA 0.072 nan 4.420 nan 0.000 0.225 153 P C 0.394 177.690 177.300 -0.007 0.000 1.156 153 P CA 0.567 63.669 63.100 0.004 0.000 0.787 153 P CB 0.145 31.850 31.700 0.008 0.000 0.802 154 E N -0.845 119.351 120.200 -0.006 0.000 2.482 154 E HA 0.044 4.394 4.350 0.001 0.000 0.196 154 E C 0.393 176.978 176.600 -0.025 0.000 1.047 154 E CA 0.337 56.729 56.400 -0.014 0.000 0.869 154 E CB -0.356 29.339 29.700 -0.009 0.000 0.836 154 E HN 0.276 nan 8.360 nan 0.000 0.520 155 L N 0.824 122.032 121.223 -0.025 0.000 2.334 155 L HA 0.385 4.726 4.340 0.001 0.000 0.275 155 L C 0.324 177.168 176.870 -0.042 0.000 1.036 155 L CA -0.681 54.137 54.840 -0.036 0.000 0.807 155 L CB 1.497 43.535 42.059 -0.034 0.000 1.231 155 L HN 0.017 nan 8.230 nan 0.000 0.438 156 E N 1.371 121.541 120.200 -0.050 0.000 2.202 156 E HA 0.676 5.026 4.350 0.001 0.000 0.272 156 E C -1.379 175.189 176.600 -0.054 0.000 0.951 156 E CA -0.746 55.623 56.400 -0.051 0.000 0.813 156 E CB 2.109 31.775 29.700 -0.058 0.000 1.151 156 E HN 0.677 nan 8.360 nan 0.000 0.398 157 A N 5.080 127.870 122.820 -0.050 0.000 2.335 157 A HA 0.521 4.842 4.320 0.001 0.000 0.304 157 A C -0.855 176.701 177.584 -0.047 0.000 1.118 157 A CA -0.655 51.349 52.037 -0.055 0.000 0.757 157 A CB 0.525 19.492 19.000 -0.055 0.000 1.188 157 A HN 0.585 nan 8.150 nan 0.000 0.460 158 I N 3.465 124.004 120.570 -0.052 0.000 2.355 158 I HA 0.287 4.458 4.170 0.001 0.000 0.288 158 I C -2.409 173.678 176.117 -0.049 0.000 0.999 158 I CA -2.255 59.020 61.300 -0.041 0.000 1.163 158 I CB 2.027 40.009 38.000 -0.031 0.000 1.316 158 I HN 0.365 nan 8.210 nan 0.000 0.454 159 P HA -0.060 nan 4.420 nan 0.000 0.260 159 P C 0.040 177.317 177.300 -0.038 0.000 1.185 159 P CA 0.110 63.192 63.100 -0.029 0.000 0.763 159 P CB 0.793 32.486 31.700 -0.011 0.000 0.776 160 L N 5.517 126.702 121.223 -0.063 0.000 2.379 160 L HA 0.364 4.705 4.340 0.001 0.000 0.190 160 L C 0.188 177.031 176.870 -0.044 0.000 1.111 160 L CA 1.554 56.342 54.840 -0.087 0.000 0.820 160 L CB -0.503 41.425 42.059 -0.219 0.000 1.046 160 L HN 0.328 nan 8.230 nan 0.000 0.485 161 L N -4.753 116.456 121.223 -0.023 0.000 2.892 161 L HA 0.583 4.923 4.340 0.001 0.000 0.269 161 L C -0.757 176.159 176.870 0.077 0.000 1.058 161 L CA -0.570 54.290 54.840 0.034 0.000 0.923 161 L CB 1.149 43.238 42.059 0.051 0.000 1.518 161 L HN -0.285 nan 8.230 nan 0.000 0.402 162 T N 0.727 115.326 114.554 0.075 0.000 2.788 162 T HA 0.543 4.894 4.350 0.001 0.000 0.296 162 T C -0.683 174.057 174.700 0.067 0.000 1.009 162 T CA -0.298 61.846 62.100 0.073 0.000 0.949 162 T CB 0.535 69.424 68.868 0.035 0.000 0.946 162 T HN 0.802 nan 8.240 nan 0.000 0.453 163 E N 2.076 122.333 120.200 0.094 0.000 2.156 163 E HA 0.566 4.917 4.350 0.001 0.000 0.279 163 E C -0.456 176.110 176.600 -0.058 0.000 0.965 163 E CA -0.880 55.538 56.400 0.030 0.000 0.789 163 E CB 0.962 30.716 29.700 0.090 0.000 1.098 163 E HN 0.450 nan 8.360 nan 0.000 0.397 164 S N 4.586 120.235 115.700 -0.086 0.000 2.472 164 S HA 0.423 4.894 4.470 0.001 0.000 0.303 164 S C 0.130 174.652 174.600 -0.130 0.000 1.099 164 S CA -1.003 57.128 58.200 -0.115 0.000 1.077 164 S CB 0.786 63.931 63.200 -0.091 0.000 1.031 164 S HN 0.574 nan 8.310 nan 0.000 0.487 165 L N 2.452 123.586 121.223 -0.148 0.000 2.456 165 L HA 0.553 4.893 4.340 0.001 0.000 0.272 165 L C 0.648 177.451 176.870 -0.112 0.000 1.189 165 L CA -0.143 54.616 54.840 -0.136 0.000 0.846 165 L CB 0.442 42.418 42.059 -0.139 0.000 1.111 165 L HN 0.990 nan 8.230 nan 0.000 0.475 166 A N 2.867 125.623 122.820 -0.106 0.000 2.532 166 A HA 0.674 4.994 4.320 0.001 0.000 0.290 166 A C -1.276 176.253 177.584 -0.092 0.000 1.143 166 A CA -0.656 51.325 52.037 -0.093 0.000 0.728 166 A CB 1.483 20.428 19.000 -0.091 0.000 1.317 166 A HN 0.498 nan 8.150 nan 0.000 0.414 167 L N 1.573 122.741 121.223 -0.091 0.000 2.295 167 L HA 0.504 4.845 4.340 0.001 0.000 0.288 167 L C -0.698 176.097 176.870 -0.125 0.000 1.079 167 L CA 0.103 54.879 54.840 -0.106 0.000 0.830 167 L CB 0.488 42.479 42.059 -0.113 0.000 1.200 167 L HN 0.354 nan 8.230 nan 0.000 0.438 168 V N 6.624 126.468 119.914 -0.117 0.000 2.406 168 V HA 0.574 4.694 4.120 0.001 0.000 0.272 168 V C 0.111 176.122 176.094 -0.139 0.000 1.043 168 V CA -0.109 62.123 62.300 -0.113 0.000 0.915 168 V CB 1.310 33.081 31.823 -0.088 0.000 0.988 168 V HN 0.673 nan 8.190 nan 0.000 0.466 169 V N 2.608 122.426 119.914 -0.160 0.000 3.167 169 V HA 1.031 5.152 4.120 0.001 0.000 0.310 169 V C 0.031 176.039 176.094 -0.144 0.000 1.207 169 V CA -0.834 61.354 62.300 -0.186 0.000 1.059 169 V CB 1.806 33.386 31.823 -0.406 0.000 1.079 169 V HN 0.949 nan 8.190 nan 0.000 0.446 170 A N 0.891 123.602 122.820 -0.183 0.000 2.287 170 A HA 0.489 4.809 4.320 0.001 0.000 0.273 170 A C 1.027 178.456 177.584 -0.258 0.000 1.091 170 A CA 0.126 51.992 52.037 -0.285 0.000 0.817 170 A CB 0.483 19.084 19.000 -0.666 0.000 1.069 170 A HN 1.155 nan 8.150 nan 0.000 0.492 171 Q N -0.044 119.658 119.800 -0.163 0.000 2.291 171 Q HA -0.204 4.136 4.340 0.001 0.000 0.205 171 Q C 0.824 176.812 176.000 -0.020 0.000 0.970 171 Q CA 1.995 57.766 55.803 -0.053 0.000 0.876 171 Q CB -0.593 28.156 28.738 0.018 0.000 0.935 171 Q HN 1.004 nan 8.270 nan 0.000 0.455 172 H N -2.159 116.942 119.070 0.051 0.000 2.526 172 H HA 0.206 4.762 4.556 0.000 0.000 0.274 172 H C 0.180 175.546 175.328 0.063 0.000 0.999 172 H CA -0.386 55.687 56.048 0.041 0.000 1.157 172 H CB -0.151 29.624 29.762 0.021 0.000 1.407 172 H HN 0.199 nan 8.280 nan 0.000 0.568 173 H N 3.352 122.310 119.070 -0.185 0.000 2.646 173 H HA 0.060 4.616 4.556 0.000 0.000 0.325 173 H C -1.386 173.929 175.328 -0.023 0.000 1.075 173 H CA -2.495 53.504 56.048 -0.082 0.000 1.421 173 H CB 1.597 31.285 29.762 -0.123 0.000 1.461 173 H HN 0.180 nan 8.280 nan 0.000 0.525 174 P HA -0.152 nan 4.420 nan 0.000 0.221 174 P C 1.160 178.588 177.300 0.214 0.000 1.141 174 P CA 1.037 64.199 63.100 0.103 0.000 0.794 174 P CB 0.393 32.087 31.700 -0.009 0.000 0.764 175 L N -1.645 119.840 121.223 0.437 0.000 2.585 175 L HA 0.230 4.570 4.340 0.001 0.000 0.226 175 L C 2.565 179.501 176.870 0.110 0.000 1.113 175 L CA 0.412 55.413 54.840 0.268 0.000 0.876 175 L CB -0.637 41.543 42.059 0.201 0.000 1.072 175 L HN -0.134 nan 8.230 nan 0.000 0.468 176 A N 0.178 123.032 122.820 0.056 0.000 2.084 176 A HA -0.209 4.112 4.320 0.001 0.000 0.221 176 A C 2.343 179.895 177.584 -0.053 0.000 1.161 176 A CA 1.792 53.818 52.037 -0.018 0.000 0.653 176 A CB -0.698 18.294 19.000 -0.014 0.000 0.802 176 A HN 0.239 nan 8.150 nan 0.000 0.457 177 V N -0.250 119.588 119.914 -0.128 0.000 2.913 177 V HA -0.113 4.007 4.120 0.001 0.000 0.260 177 V C 0.893 176.828 176.094 -0.266 0.000 1.098 177 V CA 1.330 63.494 62.300 -0.226 0.000 1.121 177 V CB -0.915 30.707 31.823 -0.335 0.000 0.714 177 V HN 0.731 nan 8.190 nan 0.000 0.487 178 H N -0.499 118.568 119.070 -0.005 0.000 2.496 178 H HA 0.406 4.962 4.556 0.001 0.000 0.342 178 H C 0.774 176.088 175.328 -0.023 0.000 1.170 178 H CA -0.057 55.984 56.048 -0.012 0.000 1.274 178 H CB 1.265 31.020 29.762 -0.011 0.000 1.538 178 H HN 0.230 nan 8.280 nan 0.000 0.542 179 E N 0.223 120.497 120.200 0.123 0.000 2.340 179 E HA 0.033 4.383 4.350 0.001 0.000 0.198 179 E C -0.011 176.606 176.600 0.028 0.000 0.961 179 E CA 0.184 56.612 56.400 0.047 0.000 0.905 179 E CB 1.001 30.719 29.700 0.030 0.000 0.884 179 E HN 0.415 nan 8.360 nan 0.000 0.491 180 Q N 0.899 120.720 119.800 0.036 0.000 2.309 180 Q HA 0.390 4.730 4.340 0.001 0.000 0.273 180 Q C -1.675 174.288 176.000 -0.061 0.000 1.040 180 Q CA -0.699 55.096 55.803 -0.013 0.000 0.834 180 Q CB 2.430 31.157 28.738 -0.019 0.000 1.345 180 Q HN 0.045 nan 8.270 nan 0.000 0.414 181 V N -0.532 119.334 119.914 -0.080 0.000 3.102 181 V HA 0.976 5.097 4.120 0.001 0.000 0.312 181 V C -0.231 175.811 176.094 -0.088 0.000 1.135 181 V CA -0.882 61.339 62.300 -0.132 0.000 1.022 181 V CB 1.352 33.098 31.823 -0.128 0.000 1.056 181 V HN 0.911 nan 8.190 nan 0.000 0.436 182 A N 1.224 123.991 122.820 -0.089 0.000 2.483 182 A HA 0.462 4.782 4.320 0.001 0.000 0.238 182 A C 0.885 178.444 177.584 -0.043 0.000 1.070 182 A CA -0.034 51.968 52.037 -0.058 0.000 0.770 182 A CB 0.107 19.075 19.000 -0.054 0.000 1.008 182 A HN 1.330 nan 8.150 nan 0.000 0.497 183 L N 2.626 123.830 121.223 -0.032 0.000 2.191 183 L HA -0.132 4.209 4.340 0.001 0.000 0.212 183 L C 2.574 179.437 176.870 -0.012 0.000 1.103 183 L CA 2.680 57.505 54.840 -0.025 0.000 0.769 183 L CB -0.711 41.336 42.059 -0.021 0.000 0.908 183 L HN 0.841 nan 8.230 nan 0.000 0.438 184 S N -1.642 114.052 115.700 -0.010 0.000 2.469 184 S HA -0.135 4.336 4.470 0.001 0.000 0.238 184 S C 1.975 176.589 174.600 0.023 0.000 0.998 184 S CA 0.302 58.506 58.200 0.006 0.000 0.957 184 S CB -0.550 62.644 63.200 -0.009 0.000 0.764 184 S HN 0.416 nan 8.310 nan 0.000 0.514 185 R N 1.170 121.674 120.500 0.007 0.000 2.152 185 R HA 0.149 4.490 4.340 0.001 0.000 0.232 185 R C 2.048 178.380 176.300 0.053 0.000 1.117 185 R CA 0.658 56.771 56.100 0.022 0.000 0.981 185 R CB -1.010 29.290 30.300 -0.000 0.000 0.870 185 R HN 0.489 nan 8.270 nan 0.000 0.451 186 L N 0.014 121.262 121.223 0.041 0.000 2.127 186 L HA -0.216 4.124 4.340 0.001 0.000 0.211 186 L C 2.673 179.589 176.870 0.077 0.000 1.089 186 L CA 1.207 56.071 54.840 0.040 0.000 0.757 186 L CB -0.709 41.353 42.059 0.005 0.000 0.899 186 L HN 0.282 nan 8.230 nan 0.000 0.434 187 H N 0.895 119.967 119.070 0.003 0.000 2.390 187 H HA -0.198 4.358 4.556 0.001 0.000 0.298 187 H C 1.152 176.494 175.328 0.024 0.000 1.106 187 H CA 1.910 57.968 56.048 0.017 0.000 1.297 187 H CB 0.109 29.882 29.762 0.018 0.000 1.375 187 H HN 0.394 nan 8.280 nan 0.000 0.509 188 D N 0.712 121.267 120.400 0.258 0.000 2.339 188 D HA 0.012 4.652 4.640 0.001 0.000 0.217 188 D C 0.123 176.490 176.300 0.111 0.000 1.050 188 D CA 0.095 54.209 54.000 0.190 0.000 0.856 188 D CB 0.288 41.171 40.800 0.137 0.000 0.922 188 D HN 0.307 nan 8.370 nan 0.000 0.518 189 E N 1.317 121.571 120.200 0.091 0.000 2.289 189 E HA 0.184 4.535 4.350 0.001 0.000 0.278 189 E C 0.126 176.758 176.600 0.053 0.000 1.032 189 E CA -0.054 56.397 56.400 0.084 0.000 0.854 189 E CB 1.413 31.155 29.700 0.070 0.000 1.046 189 E HN 0.009 nan 8.360 nan 0.000 0.409 190 K N 3.442 123.877 120.400 0.058 0.000 2.253 190 K HA 0.360 4.681 4.320 0.001 0.000 0.277 190 K C -0.111 176.512 176.600 0.038 0.000 1.053 190 K CA -0.321 55.987 56.287 0.035 0.000 0.892 190 K CB 0.779 33.298 32.500 0.031 0.000 1.102 190 K HN 0.265 nan 8.250 nan 0.000 0.469 191 L N 2.279 123.514 121.223 0.020 0.000 2.352 191 L HA 0.520 4.860 4.340 0.001 0.000 0.269 191 L C -0.310 176.563 176.870 0.004 0.000 1.034 191 L CA -1.273 53.573 54.840 0.011 0.000 0.806 191 L CB 1.718 43.776 42.059 -0.002 0.000 1.244 191 L HN 0.206 nan 8.230 nan 0.000 0.447 192 V N 3.377 123.287 119.914 -0.005 0.000 2.349 192 V HA 0.439 4.559 4.120 0.001 0.000 0.284 192 V C -0.077 175.999 176.094 -0.029 0.000 1.014 192 V CA -0.221 62.072 62.300 -0.012 0.000 0.826 192 V CB 1.497 33.312 31.823 -0.014 0.000 1.009 192 V HN 0.474 nan 8.190 nan 0.000 0.431 193 L N 4.417 125.624 121.223 -0.025 0.000 2.303 193 L HA 0.613 4.953 4.340 0.001 0.000 0.266 193 L C -0.199 176.640 176.870 -0.050 0.000 1.011 193 L CA -0.929 53.887 54.840 -0.039 0.000 0.818 193 L CB 2.262 44.311 42.059 -0.017 0.000 1.326 193 L HN 0.378 nan 8.230 nan 0.000 0.435 194 L N 0.578 121.744 121.223 -0.096 0.000 2.464 194 L HA 0.147 4.488 4.340 0.001 0.000 0.264 194 L C 0.666 177.574 176.870 0.062 0.000 1.199 194 L CA -0.053 54.698 54.840 -0.148 0.000 0.818 194 L CB 1.240 43.055 42.059 -0.408 0.000 1.102 194 L HN 0.741 nan 8.230 nan 0.000 0.473 195 S N 0.987 116.818 115.700 0.219 0.000 2.632 195 S HA 0.288 4.759 4.470 0.001 0.000 0.267 195 S C 1.108 175.861 174.600 0.254 0.000 1.276 195 S CA -0.260 58.069 58.200 0.215 0.000 0.998 195 S CB 1.467 64.783 63.200 0.193 0.000 0.953 195 S HN 0.708 nan 8.310 nan 0.000 0.547 196 A N 1.028 123.933 122.820 0.142 0.000 2.009 196 A HA -0.227 4.093 4.320 0.001 0.000 0.222 196 A C 1.958 179.596 177.584 0.091 0.000 1.175 196 A CA 2.112 54.213 52.037 0.107 0.000 0.651 196 A CB -1.316 17.722 19.000 0.063 0.000 0.815 196 A HN 0.983 nan 8.150 nan 0.000 0.459 197 E N -0.948 119.285 120.200 0.055 0.000 2.086 197 E HA -0.193 4.157 4.350 0.001 0.000 0.200 197 E C -0.196 176.307 176.600 -0.162 0.000 1.012 197 E CA 0.904 57.237 56.400 -0.111 0.000 0.812 197 E CB -0.407 29.132 29.700 -0.268 0.000 0.743 197 E HN 0.692 nan 8.360 nan 0.000 0.453 198 F N 0.051 120.021 119.950 0.034 0.000 2.443 198 F HA 0.191 4.719 4.527 0.001 0.000 0.353 198 F C 1.391 177.213 175.800 0.037 0.000 1.101 198 F CA -0.094 57.930 58.000 0.040 0.000 1.226 198 F CB 0.751 39.772 39.000 0.036 0.000 1.140 198 F HN -0.090 nan 8.300 nan 0.000 0.557 199 A N 2.033 124.983 122.820 0.217 0.000 1.933 199 A HA -0.143 4.178 4.320 0.001 0.000 0.218 199 A C 2.166 179.808 177.584 0.097 0.000 1.175 199 A CA 2.136 54.255 52.037 0.136 0.000 0.628 199 A CB -1.106 17.978 19.000 0.141 0.000 0.814 199 A HN 0.823 nan 8.150 nan 0.000 0.444 200 T N -0.313 114.304 114.554 0.104 0.000 2.684 200 T HA -0.185 4.166 4.350 0.001 0.000 0.267 200 T C 2.118 176.836 174.700 0.030 0.000 1.036 200 T CA 1.781 63.885 62.100 0.007 0.000 1.148 200 T CB -0.258 68.596 68.868 -0.023 0.000 0.863 200 T HN 0.529 nan 8.240 nan 0.000 0.436 201 R N 1.751 122.301 120.500 0.084 0.000 2.073 201 R HA -0.076 4.264 4.340 0.001 0.000 0.234 201 R C 2.245 178.594 176.300 0.082 0.000 1.134 201 R CA 2.127 58.272 56.100 0.075 0.000 0.952 201 R CB -0.879 29.491 30.300 0.117 0.000 0.850 201 R HN 0.617 nan 8.270 nan 0.000 0.433 202 E N -0.294 119.964 120.200 0.096 0.000 2.070 202 E HA -0.277 4.073 4.350 0.001 0.000 0.197 202 E C 1.652 178.323 176.600 0.118 0.000 1.004 202 E CA 1.538 57.994 56.400 0.092 0.000 0.805 202 E CB -0.041 29.705 29.700 0.077 0.000 0.744 202 E HN 0.392 nan 8.360 nan 0.000 0.451 203 Q N 0.387 120.250 119.800 0.105 0.000 2.050 203 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 203 Q C 2.474 178.611 176.000 0.228 0.000 0.980 203 Q CA 1.234 57.142 55.803 0.175 0.000 0.840 203 Q CB -0.345 28.419 28.738 0.043 0.000 0.898 203 Q HN 0.491 nan 8.270 nan 0.000 0.424 204 I N 1.438 122.071 120.570 0.105 0.000 2.118 204 I HA -0.310 3.860 4.170 0.001 0.000 0.241 204 I C 1.728 177.903 176.117 0.097 0.000 1.070 204 I CA 1.435 62.781 61.300 0.077 0.000 1.327 204 I CB -0.376 37.638 38.000 0.023 0.000 1.034 204 I HN 0.132 nan 8.210 nan 0.000 0.405 205 D N -0.480 119.975 120.400 0.092 0.000 2.117 205 D HA -0.233 4.408 4.640 0.001 0.000 0.197 205 D C 2.001 178.341 176.300 0.066 0.000 0.987 205 D CA 1.304 55.346 54.000 0.069 0.000 0.829 205 D CB -0.541 40.302 40.800 0.072 0.000 0.961 205 D HN 0.463 nan 8.370 nan 0.000 0.460 206 H N -0.206 118.881 119.070 0.028 0.000 2.270 206 H HA -0.147 4.409 4.556 0.001 0.000 0.299 206 H C 1.760 177.007 175.328 -0.135 0.000 1.077 206 H CA 1.382 57.397 56.048 -0.056 0.000 1.294 206 H CB -0.211 29.512 29.762 -0.066 0.000 1.371 206 H HN 0.180 nan 8.280 nan 0.000 0.491 207 Y N -0.217 120.097 120.300 0.023 0.000 2.509 207 Y HA -0.125 4.426 4.550 0.001 0.000 0.293 207 Y C 3.121 178.958 175.900 -0.104 0.000 1.133 207 Y CA 0.621 58.693 58.100 -0.047 0.000 1.283 207 Y CB -0.463 38.009 38.460 0.020 0.000 1.001 207 Y HN 0.266 nan 8.280 nan 0.000 0.555 208 C N -0.319 118.985 119.300 0.006 0.000 2.489 208 C HA -0.128 4.332 4.460 0.001 0.000 0.279 208 C C 2.598 177.465 174.990 -0.204 0.000 1.266 208 C CA 1.030 59.994 59.018 -0.089 0.000 1.707 208 C CB -0.627 27.057 27.740 -0.092 0.000 2.059 208 C HN 0.449 nan 8.230 nan 0.000 0.481 209 E N 0.947 121.027 120.200 -0.201 0.000 2.118 209 E HA -0.213 4.138 4.350 0.001 0.000 0.195 209 E C 2.100 178.589 176.600 -0.185 0.000 0.992 209 E CA 1.092 57.378 56.400 -0.188 0.000 0.804 209 E CB -0.377 29.269 29.700 -0.090 0.000 0.741 209 E HN 0.573 nan 8.360 nan 0.000 0.458 210 K N -0.189 120.059 120.400 -0.253 0.000 2.152 210 K HA -0.073 4.247 4.320 0.001 0.000 0.206 210 K C 1.549 178.070 176.600 -0.132 0.000 1.048 210 K CA 1.355 57.494 56.287 -0.247 0.000 0.933 210 K CB -0.059 32.208 32.500 -0.389 0.000 0.721 210 K HN 0.143 nan 8.250 nan 0.000 0.447 211 A N -0.108 122.647 122.820 -0.108 0.000 2.275 211 A HA 0.255 4.575 4.320 0.001 0.000 0.212 211 A C 1.056 178.593 177.584 -0.079 0.000 1.201 211 A CA 0.606 52.604 52.037 -0.065 0.000 0.843 211 A CB -0.023 18.956 19.000 -0.035 0.000 0.873 211 A HN 0.492 nan 8.150 nan 0.000 0.492 212 G N -0.655 108.071 108.800 -0.123 0.000 2.160 212 G HA2 -0.198 3.763 3.960 0.001 0.000 0.244 212 G HA3 -0.198 3.763 3.960 0.001 0.000 0.244 212 G C -0.135 174.633 174.900 -0.221 0.000 1.022 212 G CA 0.396 45.439 45.100 -0.094 0.000 0.741 212 G HN 0.475 nan 8.290 nan 0.000 0.508 213 L N 0.617 121.590 121.223 -0.417 0.000 2.322 213 L HA 0.551 4.892 4.340 0.001 0.000 0.281 213 L C 0.057 176.518 176.870 -0.681 0.000 1.014 213 L CA -1.021 53.599 54.840 -0.366 0.000 0.815 213 L CB 1.506 43.465 42.059 -0.166 0.000 1.247 213 L HN 0.192 nan 8.230 nan 0.000 0.421 214 H N 2.753 121.786 119.070 -0.061 0.000 2.379 214 H HA 0.252 4.808 4.556 0.001 0.000 0.229 214 H C -2.296 172.948 175.328 -0.141 0.000 1.423 214 H CA -1.416 54.579 56.048 -0.088 0.000 1.375 214 H CB 0.419 30.128 29.762 -0.088 0.000 1.592 214 H HN 0.442 nan 8.280 nan 0.000 0.507 215 P HA 0.034 nan 4.420 nan 0.000 0.272 215 P C 0.060 177.337 177.300 -0.039 0.000 1.223 215 P CA -0.326 62.733 63.100 -0.069 0.000 0.784 215 P CB 1.719 33.396 31.700 -0.038 0.000 0.923 216 Q N 1.026 120.802 119.800 -0.041 0.000 2.293 216 Q HA 0.237 4.577 4.340 0.001 0.000 0.263 216 Q C -0.878 175.119 176.000 -0.005 0.000 1.002 216 Q CA -0.430 55.361 55.803 -0.020 0.000 0.910 216 Q CB 0.530 29.256 28.738 -0.019 0.000 1.185 216 Q HN 0.210 nan 8.270 nan 0.000 0.401 217 V N 6.675 126.590 119.914 0.001 0.000 2.304 217 V HA 0.025 4.145 4.120 0.001 0.000 0.262 217 V C 0.993 177.091 176.094 0.007 0.000 1.061 217 V CA -0.057 62.246 62.300 0.005 0.000 0.872 217 V CB 0.720 32.548 31.823 0.009 0.000 1.077 217 V HN 0.836 nan 8.190 nan 0.000 0.480 218 V N 3.862 123.781 119.914 0.008 0.000 2.951 218 V HA 0.339 4.460 4.120 0.001 0.000 0.255 218 V C 0.630 176.730 176.094 0.010 0.000 1.088 218 V CA 1.099 63.404 62.300 0.009 0.000 1.109 218 V CB -0.151 31.678 31.823 0.011 0.000 0.724 218 V HN 0.543 nan 8.190 nan 0.000 0.471 219 I N 0.166 120.742 120.570 0.009 0.000 2.656 219 I HA 0.575 4.745 4.170 0.001 0.000 0.292 219 I C -0.896 175.226 176.117 0.008 0.000 1.144 219 I CA -0.444 60.862 61.300 0.009 0.000 1.038 219 I CB 2.556 40.560 38.000 0.007 0.000 1.244 219 I HN 0.160 nan 8.210 nan 0.000 0.420 220 E N 4.183 124.391 120.200 0.013 0.000 2.248 220 E HA 0.839 5.190 4.350 0.001 0.000 0.267 220 E C -1.606 175.008 176.600 0.024 0.000 0.877 220 E CA -0.606 55.805 56.400 0.019 0.000 0.759 220 E CB 2.301 32.020 29.700 0.032 0.000 1.182 220 E HN 0.702 nan 8.360 nan 0.000 0.418 221 A N 3.086 125.918 122.820 0.020 0.000 2.539 221 A HA 0.385 4.706 4.320 0.001 0.000 0.296 221 A C -0.797 176.828 177.584 0.068 0.000 1.073 221 A CA -0.867 51.188 52.037 0.030 0.000 0.700 221 A CB 1.170 20.168 19.000 -0.003 0.000 1.296 221 A HN 0.730 nan 8.150 nan 0.000 0.405 222 N N 0.362 119.148 118.700 0.143 0.000 2.380 222 N HA 0.168 4.908 4.740 0.001 0.000 0.255 222 N C -0.550 175.148 175.510 0.314 0.000 1.158 222 N CA 0.414 53.686 53.050 0.370 0.000 0.878 222 N CB 0.857 39.534 38.487 0.317 0.000 1.138 222 N HN 0.601 nan 8.380 nan 0.000 0.509 223 S N -0.128 115.596 115.700 0.040 0.000 2.649 223 S HA 0.386 4.856 4.470 0.001 0.000 0.274 223 S C 0.567 175.099 174.600 -0.113 0.000 1.176 223 S CA -0.666 57.538 58.200 0.007 0.000 0.988 223 S CB 0.444 63.678 63.200 0.055 0.000 1.071 223 S HN -0.076 nan 8.310 nan 0.000 0.478 224 I N 4.477 124.958 120.570 -0.148 0.000 2.163 224 I HA -0.153 4.017 4.170 0.001 0.000 0.243 224 I C 2.854 178.924 176.117 -0.078 0.000 1.085 224 I CA 2.381 63.599 61.300 -0.137 0.000 1.347 224 I CB -0.837 37.115 38.000 -0.080 0.000 1.044 224 I HN 0.903 nan 8.210 nan 0.000 0.408 225 S N 0.798 116.476 115.700 -0.036 0.000 2.370 225 S HA -0.225 4.246 4.470 0.001 0.000 0.226 225 S C 2.260 176.830 174.600 -0.049 0.000 1.033 225 S CA 1.081 59.259 58.200 -0.037 0.000 1.011 225 S CB -1.085 62.116 63.200 0.001 0.000 0.852 225 S HN 0.412 nan 8.310 nan 0.000 0.457 226 A N 1.659 124.459 122.820 -0.033 0.000 1.902 226 A HA 0.043 4.364 4.320 0.001 0.000 0.217 226 A C 2.460 180.019 177.584 -0.042 0.000 1.181 226 A CA 1.729 53.750 52.037 -0.027 0.000 0.623 226 A CB -1.224 17.769 19.000 -0.011 0.000 0.818 226 A HN 0.472 nan 8.150 nan 0.000 0.443 227 V N 0.320 120.196 119.914 -0.062 0.000 2.287 227 V HA -0.290 3.830 4.120 0.001 0.000 0.248 227 V C 2.583 178.635 176.094 -0.070 0.000 1.053 227 V CA 2.067 64.326 62.300 -0.068 0.000 1.027 227 V CB -0.878 30.887 31.823 -0.097 0.000 0.646 227 V HN 0.577 nan 8.190 nan 0.000 0.447 228 L N -0.292 120.874 121.223 -0.095 0.000 2.046 228 L HA -0.210 4.131 4.340 0.001 0.000 0.208 228 L C 2.658 179.467 176.870 -0.102 0.000 1.077 228 L CA 1.884 56.648 54.840 -0.127 0.000 0.747 228 L CB -0.627 41.297 42.059 -0.225 0.000 0.896 228 L HN 0.378 nan 8.230 nan 0.000 0.432 229 E N 0.854 121.006 120.200 -0.080 0.000 2.058 229 E HA -0.208 4.142 4.350 0.001 0.000 0.194 229 E C 2.204 178.793 176.600 -0.019 0.000 0.997 229 E CA 1.421 57.794 56.400 -0.046 0.000 0.801 229 E CB -0.287 29.395 29.700 -0.030 0.000 0.746 229 E HN 0.348 nan 8.360 nan 0.000 0.450 230 L N -0.218 120.995 121.223 -0.017 0.000 2.083 230 L HA -0.178 4.162 4.340 0.001 0.000 0.209 230 L C 2.226 179.103 176.870 0.013 0.000 1.083 230 L CA 0.579 55.419 54.840 0.001 0.000 0.752 230 L CB -0.367 41.690 42.059 -0.003 0.000 0.899 230 L HN 0.217 nan 8.230 nan 0.000 0.433 231 I N -0.268 120.299 120.570 -0.005 0.000 2.315 231 I HA -0.205 3.965 4.170 0.001 0.000 0.248 231 I C 2.621 178.750 176.117 0.019 0.000 1.117 231 I CA 1.317 62.618 61.300 0.002 0.000 1.404 231 I CB -0.519 37.462 38.000 -0.032 0.000 1.071 231 I HN 0.100 nan 8.210 nan 0.000 0.419 232 R N 0.009 120.518 120.500 0.015 0.000 2.096 232 R HA -0.082 4.259 4.340 0.001 0.000 0.235 232 R C 2.036 178.438 176.300 0.169 0.000 1.127 232 R CA 1.162 57.298 56.100 0.059 0.000 0.968 232 R CB -0.325 29.992 30.300 0.028 0.000 0.861 232 R HN 0.316 nan 8.270 nan 0.000 0.440 233 R N 0.211 120.777 120.500 0.111 0.000 2.310 233 R HA 0.045 4.385 4.340 0.001 0.000 0.202 233 R C 0.652 177.022 176.300 0.118 0.000 0.933 233 R CA 0.794 56.955 56.100 0.101 0.000 1.054 233 R CB 0.465 30.792 30.300 0.044 0.000 0.985 233 R HN 0.276 nan 8.270 nan 0.000 0.489 234 T N -4.301 110.351 114.554 0.164 0.000 2.724 234 T HA 0.326 4.676 4.350 0.001 0.000 0.274 234 T C 0.428 175.278 174.700 0.250 0.000 0.984 234 T CA -0.781 61.412 62.100 0.155 0.000 1.024 234 T CB 1.891 70.807 68.868 0.080 0.000 1.320 234 T HN -0.228 nan 8.240 nan 0.000 0.555 235 S N 0.210 115.998 115.700 0.146 0.000 2.562 235 S HA 0.413 4.884 4.470 0.001 0.000 0.246 235 S C 0.203 174.841 174.600 0.064 0.000 1.056 235 S CA -0.606 57.644 58.200 0.085 0.000 1.042 235 S CB -0.798 62.402 63.200 0.001 0.000 0.822 235 S HN 0.439 nan 8.310 nan 0.000 0.465 236 L N 1.249 122.542 121.223 0.118 0.000 2.472 236 L HA 0.638 4.978 4.340 0.001 0.000 0.256 236 L C 0.668 177.639 176.870 0.169 0.000 1.111 236 L CA -0.525 54.388 54.840 0.122 0.000 0.800 236 L CB 0.955 43.052 42.059 0.063 0.000 1.286 236 L HN 0.266 nan 8.230 nan 0.000 0.479 237 S N -1.816 113.942 115.700 0.096 0.000 2.697 237 S HA 0.756 5.226 4.470 0.001 0.000 0.289 237 S C -0.713 173.876 174.600 -0.019 0.000 1.149 237 S CA -0.641 57.565 58.200 0.010 0.000 0.850 237 S CB 2.241 65.417 63.200 -0.040 0.000 1.151 237 S HN 0.641 nan 8.310 nan 0.000 0.491 238 T N -0.102 114.420 114.554 -0.054 0.000 2.816 238 T HA 0.607 4.958 4.350 0.001 0.000 0.299 238 T C -2.001 172.657 174.700 -0.070 0.000 1.230 238 T CA -0.756 61.310 62.100 -0.056 0.000 1.007 238 T CB 1.146 69.976 68.868 -0.064 0.000 1.289 238 T HN 0.656 nan 8.240 nan 0.000 0.508 239 L N 3.433 124.614 121.223 -0.070 0.000 2.316 239 L HA 0.693 5.034 4.340 0.001 0.000 0.280 239 L C -0.906 175.909 176.870 -0.091 0.000 1.006 239 L CA -0.518 54.276 54.840 -0.077 0.000 0.836 239 L CB 1.044 43.064 42.059 -0.065 0.000 1.221 239 L HN 0.458 nan 8.230 nan 0.000 0.418 240 L N 4.239 125.402 121.223 -0.100 0.000 2.479 240 L HA 0.579 4.919 4.340 0.001 0.000 0.255 240 L C -2.450 174.342 176.870 -0.130 0.000 1.026 240 L CA -1.928 52.845 54.840 -0.111 0.000 0.842 240 L CB 3.185 45.185 42.059 -0.098 0.000 1.444 240 L HN 0.312 nan 8.230 nan 0.000 0.409 241 P HA -0.013 nan 4.420 nan 0.000 0.265 241 P C 0.098 177.267 177.300 -0.218 0.000 1.193 241 P CA 0.058 63.039 63.100 -0.197 0.000 0.765 241 P CB 1.070 32.627 31.700 -0.239 0.000 0.823 242 A N 4.470 127.177 122.820 -0.188 0.000 1.948 242 A HA -0.204 4.117 4.320 0.001 0.000 0.220 242 A C 2.298 179.766 177.584 -0.194 0.000 1.177 242 A CA 2.327 54.271 52.037 -0.156 0.000 0.636 242 A CB -1.565 17.366 19.000 -0.116 0.000 0.815 242 A HN 0.587 nan 8.150 nan 0.000 0.449 243 A N 0.100 122.726 122.820 -0.323 0.000 1.927 243 A HA -0.208 4.113 4.320 0.001 0.000 0.220 243 A C 2.073 179.482 177.584 -0.293 0.000 1.185 243 A CA 1.726 53.531 52.037 -0.387 0.000 0.639 243 A CB -0.735 17.785 19.000 -0.799 0.000 0.820 243 A HN 0.547 nan 8.150 nan 0.000 0.451 244 I N -0.420 119.955 120.570 -0.326 0.000 2.315 244 I HA -0.347 3.823 4.170 0.001 0.000 0.251 244 I C 2.810 178.978 176.117 0.085 0.000 1.125 244 I CA 1.061 62.347 61.300 -0.023 0.000 1.392 244 I CB -0.240 37.771 38.000 0.019 0.000 1.065 244 I HN 0.410 nan 8.210 nan 0.000 0.424 245 A N 0.395 123.220 122.820 0.008 0.000 1.968 245 A HA -0.174 4.147 4.320 0.001 0.000 0.217 245 A C 2.367 179.969 177.584 0.031 0.000 1.169 245 A CA 1.810 53.873 52.037 0.045 0.000 0.638 245 A CB -0.939 18.053 19.000 -0.013 0.000 0.812 245 A HN 0.511 nan 8.150 nan 0.000 0.446 246 T N -2.697 111.851 114.554 -0.010 0.000 3.051 246 T HA -0.090 4.260 4.350 0.001 0.000 0.269 246 T C 1.405 176.077 174.700 -0.046 0.000 1.127 246 T CA 1.257 63.347 62.100 -0.016 0.000 1.107 246 T CB -0.226 68.635 68.868 -0.011 0.000 0.898 246 T HN 0.421 nan 8.240 nan 0.000 0.517 247 Q N 0.518 120.259 119.800 -0.099 0.000 2.425 247 Q HA 0.140 4.481 4.340 0.001 0.000 0.204 247 Q C -0.018 175.598 176.000 -0.640 0.000 0.933 247 Q CA 0.580 56.191 55.803 -0.321 0.000 0.939 247 Q CB 0.214 28.741 28.738 -0.351 0.000 1.044 247 Q HN 0.758 nan 8.270 nan 0.000 0.513 248 H N 0.237 119.320 119.070 0.021 0.000 2.689 248 H HA 0.179 4.736 4.556 0.001 0.000 0.346 248 H C 0.118 175.451 175.328 0.008 0.000 1.037 248 H CA -0.547 55.510 56.048 0.016 0.000 1.234 248 H CB 1.759 31.529 29.762 0.013 0.000 1.572 248 H HN -0.049 nan 8.280 nan 0.000 0.524 249 D N 2.732 123.192 120.400 0.101 0.000 2.084 249 D HA -0.110 4.531 4.640 0.001 0.000 0.194 249 D C 2.033 178.369 176.300 0.060 0.000 0.990 249 D CA 1.399 55.436 54.000 0.061 0.000 0.826 249 D CB -0.182 40.647 40.800 0.048 0.000 0.971 249 D HN 0.812 nan 8.370 nan 0.000 0.453 250 G N 0.236 109.080 108.800 0.073 0.000 2.625 250 G HA2 0.036 3.997 3.960 0.001 0.000 0.214 250 G HA3 0.036 3.997 3.960 0.001 0.000 0.214 250 G C 0.753 175.667 174.900 0.023 0.000 1.132 250 G CA 0.156 45.287 45.100 0.053 0.000 0.782 250 G HN 0.145 nan 8.290 nan 0.000 0.538 251 L N -0.328 120.919 121.223 0.041 0.000 2.325 251 L HA 0.580 4.921 4.340 0.001 0.000 0.278 251 L C -0.028 176.842 176.870 0.001 0.000 1.023 251 L CA -0.841 54.005 54.840 0.010 0.000 0.811 251 L CB 2.212 44.293 42.059 0.037 0.000 1.249 251 L HN -0.092 nan 8.230 nan 0.000 0.431 252 K N 1.878 122.257 120.400 -0.035 0.000 2.464 252 K HA 0.759 5.080 4.320 0.001 0.000 0.253 252 K C -1.399 175.165 176.600 -0.060 0.000 0.933 252 K CA -0.605 55.658 56.287 -0.040 0.000 0.801 252 K CB 2.179 34.653 32.500 -0.044 0.000 1.271 252 K HN 0.655 nan 8.250 nan 0.000 0.430 253 A N 5.412 128.200 122.820 -0.053 0.000 2.260 253 A HA 0.480 4.801 4.320 0.001 0.000 0.308 253 A C -0.440 177.108 177.584 -0.061 0.000 1.254 253 A CA -0.732 51.265 52.037 -0.067 0.000 0.874 253 A CB -0.083 18.876 19.000 -0.068 0.000 1.153 253 A HN 0.700 nan 8.150 nan 0.000 0.527 254 I N 2.381 122.908 120.570 -0.072 0.000 2.331 254 I HA 0.176 4.346 4.170 0.001 0.000 0.292 254 I C 0.486 176.570 176.117 -0.054 0.000 0.998 254 I CA -0.193 61.076 61.300 -0.053 0.000 1.267 254 I CB 1.670 39.635 38.000 -0.060 0.000 1.386 254 I HN 0.521 nan 8.210 nan 0.000 0.476 255 S N 6.745 122.421 115.700 -0.041 0.000 2.564 255 S HA 0.385 4.856 4.470 0.001 0.000 0.278 255 S C -0.091 174.480 174.600 -0.048 0.000 1.333 255 S CA -0.449 57.724 58.200 -0.045 0.000 1.048 255 S CB 0.501 63.680 63.200 -0.035 0.000 0.900 255 S HN 0.332 nan 8.310 nan 0.000 0.505 256 L N 2.404 123.596 121.223 -0.052 0.000 2.295 256 L HA 0.666 5.007 4.340 0.001 0.000 0.285 256 L C 0.072 176.915 176.870 -0.044 0.000 1.035 256 L CA -0.641 54.168 54.840 -0.050 0.000 0.806 256 L CB 1.273 43.300 42.059 -0.053 0.000 1.214 256 L HN 0.678 nan 8.230 nan 0.000 0.426 257 A N 5.601 128.396 122.820 -0.041 0.000 2.340 257 A HA 0.748 5.068 4.320 0.001 0.000 0.297 257 A C -2.509 175.058 177.584 -0.030 0.000 1.195 257 A CA -1.326 50.691 52.037 -0.035 0.000 0.769 257 A CB 0.855 19.834 19.000 -0.036 0.000 1.163 257 A HN 0.406 nan 8.150 nan 0.000 0.472 258 P HA 0.349 nan 4.420 nan 0.000 0.276 258 P C -2.812 174.472 177.300 -0.027 0.000 1.261 258 P CA -1.507 61.580 63.100 -0.021 0.000 0.800 258 P CB 0.116 31.809 31.700 -0.011 0.000 1.066 259 P HA 0.006 nan 4.420 nan 0.000 0.268 259 P C 0.689 177.957 177.300 -0.053 0.000 1.204 259 P CA -0.133 62.937 63.100 -0.051 0.000 0.768 259 P CB 0.756 32.420 31.700 -0.060 0.000 0.842 260 L N 4.526 125.707 121.223 -0.070 0.000 2.034 260 L HA 0.180 4.520 4.340 0.001 0.000 0.203 260 L C 0.554 177.317 176.870 -0.179 0.000 1.074 260 L CA 1.740 56.543 54.840 -0.062 0.000 0.748 260 L CB -0.459 41.567 42.059 -0.055 0.000 0.905 260 L HN 0.400 nan 8.230 nan 0.000 0.439 261 L N -0.216 120.853 121.223 -0.256 0.000 2.455 261 L HA 0.518 4.859 4.340 0.001 0.000 0.264 261 L C -1.661 175.025 176.870 -0.308 0.000 0.968 261 L CA -0.302 54.271 54.840 -0.446 0.000 0.827 261 L CB 1.993 43.768 42.059 -0.473 0.000 1.317 261 L HN 0.186 nan 8.230 nan 0.000 0.407 262 E N 4.892 124.908 120.200 -0.306 0.000 2.241 262 E HA 0.505 4.855 4.350 0.001 0.000 0.263 262 E C -1.199 175.293 176.600 -0.180 0.000 0.882 262 E CA -0.762 55.523 56.400 -0.191 0.000 0.769 262 E CB 2.225 31.853 29.700 -0.120 0.000 1.185 262 E HN 0.534 nan 8.360 nan 0.000 0.415 263 R N 1.032 121.434 120.500 -0.163 0.000 2.778 263 R HA 0.502 4.843 4.340 0.001 0.000 0.277 263 R C -0.489 175.875 176.300 0.107 0.000 0.977 263 R CA -0.792 55.240 56.100 -0.114 0.000 0.950 263 R CB 2.003 32.027 30.300 -0.460 0.000 1.165 263 R HN 0.263 nan 8.270 nan 0.000 0.474 264 T N 1.541 116.218 114.554 0.205 0.000 2.743 264 T HA 0.337 4.687 4.350 0.001 0.000 0.292 264 T C -0.177 174.724 174.700 0.336 0.000 0.972 264 T CA -0.422 61.806 62.100 0.214 0.000 0.967 264 T CB 1.248 70.180 68.868 0.106 0.000 0.926 264 T HN 0.640 nan 8.240 nan 0.000 0.459 265 A N 3.414 126.390 122.820 0.261 0.000 2.401 265 A HA 0.650 4.971 4.320 0.001 0.000 0.259 265 A C 0.025 177.545 177.584 -0.107 0.000 1.103 265 A CA -0.425 51.628 52.037 0.026 0.000 0.789 265 A CB 0.449 19.502 19.000 0.088 0.000 1.035 265 A HN 0.699 nan 8.150 nan 0.000 0.491 266 V N 3.860 123.634 119.914 -0.233 0.000 3.007 266 V HA 0.564 4.684 4.120 0.001 0.000 0.311 266 V C -0.844 175.096 176.094 -0.256 0.000 1.120 266 V CA -0.841 61.346 62.300 -0.188 0.000 0.980 266 V CB 1.995 33.754 31.823 -0.106 0.000 1.033 266 V HN 0.810 nan 8.190 nan 0.000 0.429 267 L N 6.021 127.137 121.223 -0.178 0.000 2.276 267 L HA 0.538 4.878 4.340 0.001 0.000 0.286 267 L C -0.671 176.134 176.870 -0.109 0.000 1.061 267 L CA -0.301 54.452 54.840 -0.146 0.000 0.807 267 L CB 1.302 43.315 42.059 -0.076 0.000 1.177 267 L HN 0.464 nan 8.230 nan 0.000 0.429 268 L N 5.008 126.165 121.223 -0.110 0.000 2.329 268 L HA 0.706 5.046 4.340 0.001 0.000 0.279 268 L C -0.222 176.604 176.870 -0.073 0.000 1.014 268 L CA -0.656 54.132 54.840 -0.087 0.000 0.814 268 L CB 1.773 43.777 42.059 -0.091 0.000 1.257 268 L HN 0.677 nan 8.230 nan 0.000 0.424 269 R N 1.619 122.081 120.500 -0.063 0.000 2.710 269 R HA 0.541 4.882 4.340 0.001 0.000 0.270 269 R C -1.256 175.010 176.300 -0.058 0.000 1.021 269 R CA -1.074 54.990 56.100 -0.061 0.000 0.889 269 R CB 1.745 32.010 30.300 -0.058 0.000 1.243 269 R HN 0.500 nan 8.270 nan 0.000 0.464 270 R N 2.058 122.525 120.500 -0.054 0.000 2.347 270 R HA 0.176 4.516 4.340 0.001 0.000 0.304 270 R C -0.477 175.783 176.300 -0.068 0.000 1.072 270 R CA -0.207 55.864 56.100 -0.049 0.000 0.980 270 R CB 0.789 31.067 30.300 -0.036 0.000 0.986 270 R HN 0.564 nan 8.270 nan 0.000 0.448 271 K N 2.709 123.067 120.400 -0.069 0.000 2.187 271 K HA 0.034 4.354 4.320 0.001 0.000 0.247 271 K C 0.232 176.766 176.600 -0.110 0.000 1.019 271 K CA -0.091 56.139 56.287 -0.095 0.000 0.893 271 K CB 0.284 32.738 32.500 -0.077 0.000 1.025 271 K HN 0.690 nan 8.250 nan 0.000 0.500 272 N N -0.376 118.224 118.700 -0.166 0.000 2.716 272 N HA -0.188 4.553 4.740 0.001 0.000 0.250 272 N C -1.494 173.928 175.510 -0.147 0.000 1.033 272 N CA 0.950 53.894 53.050 -0.177 0.000 0.727 272 N CB -0.989 37.454 38.487 -0.072 0.000 0.950 272 N HN 0.324 nan 8.380 nan 0.000 0.541 273 S N -0.477 115.093 115.700 -0.216 0.000 2.677 273 S HA 0.399 4.870 4.470 0.001 0.000 0.283 273 S C -0.722 173.795 174.600 -0.138 0.000 1.159 273 S CA -0.896 57.260 58.200 -0.074 0.000 1.001 273 S CB 0.634 63.819 63.200 -0.024 0.000 1.032 273 S HN 0.322 nan 8.310 nan 0.000 0.487 274 W N 2.513 123.804 121.300 -0.016 0.000 2.345 274 W HA 0.475 5.136 4.660 0.000 0.000 0.308 274 W C 0.727 177.232 176.519 -0.024 0.000 1.273 274 W CA -0.480 56.855 57.345 -0.016 0.000 1.243 274 W CB 0.109 29.561 29.460 -0.013 0.000 1.260 274 W HN 0.517 nan 8.180 nan 0.000 0.509 275 Q N 1.305 121.185 119.800 0.133 0.000 2.260 275 Q HA 0.309 4.650 4.340 0.001 0.000 0.238 275 Q C 0.736 176.776 176.000 0.067 0.000 0.948 275 Q CA -0.291 55.549 55.803 0.062 0.000 0.895 275 Q CB 1.039 29.778 28.738 0.002 0.000 1.218 275 Q HN 0.516 nan 8.270 nan 0.000 0.470 276 T N -1.286 113.282 114.554 0.025 0.000 2.788 276 T HA 0.298 4.648 4.350 0.001 0.000 0.287 276 T C 1.078 175.771 174.700 -0.012 0.000 1.007 276 T CA -0.222 61.885 62.100 0.011 0.000 1.005 276 T CB 0.876 69.741 68.868 -0.005 0.000 1.012 276 T HN 0.681 nan 8.240 nan 0.000 0.530 277 A N 0.776 123.582 122.820 -0.024 0.000 1.978 277 A HA 0.126 4.446 4.320 0.001 0.000 0.220 277 A C 2.571 180.102 177.584 -0.089 0.000 1.170 277 A CA 1.732 53.734 52.037 -0.059 0.000 0.636 277 A CB -1.487 17.473 19.000 -0.067 0.000 0.810 277 A HN 1.117 nan 8.150 nan 0.000 0.448 278 A N -0.012 122.778 122.820 -0.050 0.000 1.858 278 A HA 0.156 4.476 4.320 0.001 0.000 0.216 278 A C 2.551 180.155 177.584 0.033 0.000 1.190 278 A CA 2.162 54.227 52.037 0.047 0.000 0.617 278 A CB -1.182 17.878 19.000 0.100 0.000 0.827 278 A HN 1.104 nan 8.150 nan 0.000 0.443 279 A N -0.394 122.403 122.820 -0.038 0.000 1.892 279 A HA -0.230 4.091 4.320 0.001 0.000 0.218 279 A C 2.153 179.715 177.584 -0.037 0.000 1.188 279 A CA 2.112 54.110 52.037 -0.065 0.000 0.631 279 A CB -0.505 18.454 19.000 -0.068 0.000 0.822 279 A HN 0.544 nan 8.150 nan 0.000 0.447 280 K N -0.737 119.608 120.400 -0.092 0.000 2.026 280 K HA -0.055 4.265 4.320 0.001 0.000 0.208 280 K C 2.312 178.660 176.600 -0.420 0.000 1.048 280 K CA 1.112 57.259 56.287 -0.232 0.000 0.929 280 K CB -0.310 32.054 32.500 -0.227 0.000 0.713 280 K HN 0.445 nan 8.250 nan 0.000 0.439 281 A N 0.628 123.315 122.820 -0.221 0.000 1.972 281 A HA -0.180 4.140 4.320 0.001 0.000 0.219 281 A C 1.942 179.618 177.584 0.153 0.000 1.169 281 A CA 1.124 53.139 52.037 -0.037 0.000 0.635 281 A CB -0.639 18.398 19.000 0.061 0.000 0.810 281 A HN 0.359 nan 8.150 nan 0.000 0.446 282 F N 0.224 120.131 119.950 -0.071 0.000 2.051 282 F HA -0.168 4.359 4.527 0.001 0.000 0.296 282 F C 2.027 177.777 175.800 -0.084 0.000 1.122 282 F CA 1.694 59.548 58.000 -0.244 0.000 1.201 282 F CB -0.234 38.474 39.000 -0.487 0.000 0.978 282 F HN 0.167 nan 8.300 nan 0.000 0.472 283 L N 0.706 121.967 121.223 0.064 0.000 1.997 283 L HA -0.263 4.078 4.340 0.001 0.000 0.216 283 L C 1.219 178.138 176.870 0.082 0.000 1.074 283 L CA 1.854 56.727 54.840 0.056 0.000 0.763 283 L CB -1.561 40.541 42.059 0.072 0.000 0.890 283 L HN 0.262 nan 8.230 nan 0.000 0.434 287 L N 0.843 122.081 121.223 0.025 0.000 2.093 287 L HA -0.095 4.246 4.340 0.001 0.000 0.208 287 L C 1.731 178.623 176.870 0.038 0.000 1.085 287 L CA 1.605 56.469 54.840 0.040 0.000 0.755 287 L CB -0.433 41.646 42.059 0.032 0.000 0.904 287 L HN 0.389 nan 8.230 nan 0.000 0.435 288 D N 0.176 120.593 120.400 0.028 0.000 2.219 288 D HA -0.189 4.452 4.640 0.001 0.000 0.205 288 D C 2.051 178.368 176.300 0.027 0.000 0.970 288 D CA 1.019 55.032 54.000 0.021 0.000 0.851 288 D CB 0.069 40.880 40.800 0.018 0.000 0.943 288 D HN 0.284 nan 8.370 nan 0.000 0.488 289 K N 0.431 120.850 120.400 0.032 0.000 2.288 289 K HA -0.041 4.279 4.320 0.001 0.000 0.201 289 K C 1.181 177.846 176.600 0.110 0.000 1.048 289 K CA 0.548 56.861 56.287 0.044 0.000 0.956 289 K CB 0.176 32.667 32.500 -0.015 0.000 0.746 289 K HN 0.066 nan 8.250 nan 0.000 0.461 290 C N 0.368 119.745 119.300 0.129 0.000 2.754 290 C HA 0.340 4.800 4.460 0.001 0.000 0.276 290 C C 1.955 176.991 174.990 0.076 0.000 1.264 290 C CA -0.117 58.980 59.018 0.132 0.000 1.700 290 C CB -0.441 27.375 27.740 0.127 0.000 1.885 290 C HN 0.487 nan 8.230 nan 0.000 0.607 291 A N 0.292 123.145 122.820 0.055 0.000 2.081 291 A HA 0.224 4.545 4.320 0.001 0.000 0.214 291 A C 1.233 178.836 177.584 0.033 0.000 1.158 291 A CA 0.534 52.592 52.037 0.035 0.000 0.724 291 A CB -0.265 18.748 19.000 0.022 0.000 0.826 291 A HN 0.311 nan 8.150 nan 0.000 0.463 292 V N 0.000 119.938 119.914 0.039 0.000 2.409 292 V HA 0.000 4.120 4.120 0.001 0.000 0.244 292 V CA 0.000 62.320 62.300 0.033 0.000 1.235 292 V CB 0.000 31.847 31.823 0.040 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556