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 1xqs_1_B DATA FIRST_RESID 87 DATA SEQUENCE RGEVEQMKSC LRVLSQPMPP TAGEAEQAAD QQEREGALEL LADLCENMDN DATA SEQUENCE AADFCQLSGM HLLVGRYLEA GAAGLRWRAA QLIGTCSQNV AAIQEQVLGL DATA SEQUENCE GALRKLLRLL DRDACDTVRV KALFAISCLV REQEAGLLQF LRLDGFSVLM DATA SEQUENCE RAMQQQVQKL KVKSAFLLQN LLVGHPEHKG TLCSMGMVQQ LVALVRTEHS DATA SEQUENCE PFHEHVLGAL CSLVTDFPQG VRECREPELG LEELLRHRCQ LLQQHEEYQE DATA SEQUENCE ELEFCEKLLQ TCFS 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 87 R HA 0.000 nan 4.340 nan 0.000 0.208 87 R C 0.000 176.305 176.300 0.009 0.000 0.893 87 R CA 0.000 56.105 56.100 0.008 0.000 0.921 87 R CB 0.000 30.306 30.300 0.010 0.000 0.687 88 G N 2.760 111.564 108.800 0.007 0.000 2.550 88 G HA2 -0.347 3.613 3.960 0.000 0.000 0.222 88 G HA3 -0.347 3.613 3.960 0.000 0.000 0.222 88 G C 0.888 175.793 174.900 0.008 0.000 1.113 88 G CA 1.410 46.514 45.100 0.007 0.000 0.748 88 G HN 0.774 nan 8.290 nan 0.000 0.585 89 E N -0.139 120.066 120.200 0.009 0.000 2.070 89 E HA -0.147 4.203 4.350 0.000 0.000 0.197 89 E C 2.663 179.274 176.600 0.018 0.000 1.004 89 E CA 1.199 57.605 56.400 0.010 0.000 0.805 89 E CB -0.338 29.367 29.700 0.009 0.000 0.744 89 E HN 0.312 nan 8.360 nan 0.000 0.451 90 V N 1.262 121.188 119.914 0.021 0.000 2.317 90 V HA -0.341 3.779 4.120 0.000 0.000 0.251 90 V C 2.629 178.738 176.094 0.025 0.000 1.065 90 V CA 2.570 64.886 62.300 0.027 0.000 1.049 90 V CB -1.090 30.746 31.823 0.022 0.000 0.651 90 V HN 0.533 nan 8.190 nan 0.000 0.450 91 E N -0.692 119.519 120.200 0.018 0.000 2.028 91 E HA -0.288 4.062 4.350 0.000 0.000 0.190 91 E C 2.110 178.720 176.600 0.017 0.000 0.984 91 E CA 1.345 57.754 56.400 0.015 0.000 0.800 91 E CB -0.778 28.929 29.700 0.010 0.000 0.758 91 E HN 0.708 nan 8.360 nan 0.000 0.448 92 Q N -0.352 119.456 119.800 0.013 0.000 2.197 92 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 92 Q C 2.343 178.352 176.000 0.016 0.000 0.993 92 Q CA 3.021 58.830 55.803 0.010 0.000 0.883 92 Q CB -0.432 28.309 28.738 0.005 0.000 0.916 92 Q HN 0.775 nan 8.270 nan 0.000 0.418 93 M N -2.044 117.572 119.600 0.028 0.000 2.435 93 M HA 0.108 4.588 4.480 0.000 0.000 0.265 93 M C 1.380 177.718 176.300 0.063 0.000 1.104 93 M CA 1.094 56.423 55.300 0.048 0.000 1.140 93 M CB 0.104 32.748 32.600 0.074 0.000 1.372 93 M HN -0.151 nan 8.290 nan 0.000 0.456 94 K N 0.639 121.067 120.400 0.047 0.000 2.439 94 K HA 0.021 4.341 4.320 0.000 0.000 0.197 94 K C 2.079 178.695 176.600 0.027 0.000 1.041 94 K CA 1.170 57.479 56.287 0.037 0.000 0.970 94 K CB -0.035 32.479 32.500 0.024 0.000 0.773 94 K HN 0.483 nan 8.250 nan 0.000 0.479 95 S N -0.179 115.536 115.700 0.025 0.000 2.456 95 S HA -0.055 4.416 4.470 0.000 0.000 0.224 95 S C 1.962 176.573 174.600 0.018 0.000 1.035 95 S CA 0.336 58.547 58.200 0.018 0.000 0.940 95 S CB -0.039 63.168 63.200 0.012 0.000 0.799 95 S HN 0.388 nan 8.310 nan 0.000 0.508 96 C N 1.290 120.602 119.300 0.021 0.000 2.475 96 C HA 0.303 4.763 4.460 0.000 0.000 0.279 96 C C 2.430 177.436 174.990 0.026 0.000 1.322 96 C CA 0.072 59.098 59.018 0.013 0.000 1.734 96 C CB -1.485 26.255 27.740 0.001 0.000 2.005 96 C HN 0.562 nan 8.230 nan 0.000 0.495 97 L N 0.628 121.881 121.223 0.050 0.000 2.261 97 L HA -0.159 4.181 4.340 0.000 0.000 0.216 97 L C 2.773 179.667 176.870 0.041 0.000 1.114 97 L CA 1.324 56.197 54.840 0.054 0.000 0.777 97 L CB -0.558 41.531 42.059 0.051 0.000 0.910 97 L HN 0.415 nan 8.230 nan 0.000 0.440 98 R N -0.643 119.877 120.500 0.033 0.000 2.052 98 R HA -0.073 4.267 4.340 0.000 0.000 0.226 98 R C 2.250 178.575 176.300 0.041 0.000 1.145 98 R CA 1.131 57.250 56.100 0.031 0.000 0.952 98 R CB -0.594 29.719 30.300 0.022 0.000 0.847 98 R HN 0.110 nan 8.270 nan 0.000 0.431 99 V N 1.597 121.533 119.914 0.035 0.000 2.453 99 V HA -0.232 3.888 4.120 0.000 0.000 0.252 99 V C 2.084 178.225 176.094 0.078 0.000 1.068 99 V CA 1.492 63.817 62.300 0.042 0.000 1.070 99 V CB -0.418 31.420 31.823 0.026 0.000 0.664 99 V HN 0.189 nan 8.190 nan 0.000 0.461 100 L N -0.481 120.795 121.223 0.088 0.000 2.127 100 L HA 0.060 4.400 4.340 0.000 0.000 0.203 100 L C 2.352 179.371 176.870 0.248 0.000 1.080 100 L CA 1.565 56.519 54.840 0.190 0.000 0.768 100 L CB -0.683 41.380 42.059 0.007 0.000 0.924 100 L HN 0.209 nan 8.230 nan 0.000 0.444 101 S N -1.071 114.714 115.700 0.141 0.000 2.603 101 S HA -0.034 4.436 4.470 0.000 0.000 0.229 101 S C 0.740 175.384 174.600 0.073 0.000 0.972 101 S CA 0.116 58.382 58.200 0.111 0.000 0.935 101 S CB -0.334 62.904 63.200 0.063 0.000 0.769 101 S HN 0.261 nan 8.310 nan 0.000 0.536 102 Q N 2.495 122.339 119.800 0.074 0.000 2.256 102 Q HA 0.312 4.652 4.340 0.000 0.000 0.254 102 Q C -2.466 173.552 176.000 0.030 0.000 0.916 102 Q CA -2.303 53.526 55.803 0.043 0.000 0.932 102 Q CB 0.738 29.499 28.738 0.038 0.000 1.207 102 Q HN 0.090 nan 8.270 nan 0.000 0.426 103 P HA 0.057 nan 4.420 nan 0.000 0.272 103 P C -0.478 176.815 177.300 -0.011 0.000 1.223 103 P CA -0.288 62.806 63.100 -0.010 0.000 0.784 103 P CB 0.590 32.284 31.700 -0.011 0.000 0.923 104 M N 1.379 120.963 119.600 -0.026 0.000 2.243 104 M HA 0.103 4.583 4.480 0.000 0.000 0.309 104 M C -1.927 174.366 176.300 -0.012 0.000 1.050 104 M CA -1.275 54.013 55.300 -0.021 0.000 1.139 104 M CB -1.566 31.015 32.600 -0.033 0.000 1.457 104 M HN 0.207 nan 8.290 nan 0.000 0.440 105 P HA 0.114 nan 4.420 nan 0.000 0.263 105 P C -1.839 175.458 177.300 -0.006 0.000 1.195 105 P CA -0.669 62.429 63.100 -0.004 0.000 0.762 105 P CB -0.167 31.532 31.700 -0.002 0.000 0.799 106 P HA -0.219 nan 4.420 nan 0.000 0.221 106 P C 0.178 177.474 177.300 -0.006 0.000 1.160 106 P CA 2.048 65.145 63.100 -0.006 0.000 0.933 106 P CB -0.199 31.499 31.700 -0.004 0.000 0.793 107 T N -5.637 108.915 114.554 -0.004 0.000 3.686 107 T HA 0.704 5.054 4.350 0.000 0.000 0.248 107 T C -0.287 174.411 174.700 -0.003 0.000 1.090 107 T CA -0.589 61.509 62.100 -0.004 0.000 1.659 107 T CB -0.095 68.772 68.868 -0.003 0.000 0.780 107 T HN 0.181 nan 8.240 nan 0.000 0.632 108 A N 0.950 123.769 122.820 -0.003 0.000 2.296 108 A HA 0.953 5.273 4.320 0.000 0.000 0.264 108 A C 0.811 178.395 177.584 -0.001 0.000 1.097 108 A CA -0.165 51.871 52.037 -0.001 0.000 0.811 108 A CB 0.138 19.138 19.000 -0.001 0.000 1.072 108 A HN 1.035 nan 8.150 nan 0.000 0.495 109 G N -1.792 107.008 108.800 0.001 0.000 2.644 109 G HA2 0.479 4.439 3.960 0.000 0.000 0.307 109 G HA3 0.479 4.439 3.960 0.000 0.000 0.307 109 G C 0.235 175.137 174.900 0.002 0.000 1.250 109 G CA -0.193 44.907 45.100 0.001 0.000 0.996 109 G HN 0.748 nan 8.290 nan 0.000 0.489 110 E N -0.573 119.628 120.200 0.003 0.000 2.197 110 E HA -0.335 4.015 4.350 0.000 0.000 0.205 110 E C 2.475 179.078 176.600 0.005 0.000 1.029 110 E CA 1.758 58.160 56.400 0.004 0.000 0.828 110 E CB -0.039 29.664 29.700 0.004 0.000 0.737 110 E HN 0.443 nan 8.360 nan 0.000 0.464 111 A N 0.788 123.610 122.820 0.004 0.000 1.862 111 A HA -0.109 4.211 4.320 0.000 0.000 0.211 111 A C 2.063 179.649 177.584 0.005 0.000 1.220 111 A CA 0.792 52.831 52.037 0.005 0.000 0.616 111 A CB -0.255 18.747 19.000 0.004 0.000 0.878 111 A HN 0.164 nan 8.150 nan 0.000 0.453 112 E N -0.217 119.986 120.200 0.004 0.000 2.051 112 E HA -0.283 4.067 4.350 0.000 0.000 0.192 112 E C 2.181 178.783 176.600 0.004 0.000 0.991 112 E CA 1.551 57.953 56.400 0.003 0.000 0.799 112 E CB -0.170 29.532 29.700 0.002 0.000 0.748 112 E HN 0.712 nan 8.360 nan 0.000 0.449 113 Q N -0.027 119.775 119.800 0.003 0.000 2.224 113 Q HA -0.154 4.187 4.340 0.000 0.000 0.203 113 Q C 1.947 177.950 176.000 0.004 0.000 0.970 113 Q CA 1.123 56.927 55.803 0.002 0.000 0.865 113 Q CB -0.093 28.645 28.738 0.001 0.000 0.922 113 Q HN 0.301 nan 8.270 nan 0.000 0.445 114 A N 1.257 124.081 122.820 0.006 0.000 1.841 114 A HA -0.197 4.123 4.320 0.000 0.000 0.216 114 A C 2.349 179.938 177.584 0.008 0.000 1.199 114 A CA 2.067 54.109 52.037 0.008 0.000 0.621 114 A CB -1.341 17.664 19.000 0.008 0.000 0.835 114 A HN 0.578 nan 8.150 nan 0.000 0.445 115 A N 0.060 122.884 122.820 0.007 0.000 1.849 115 A HA -0.300 4.020 4.320 0.000 0.000 0.217 115 A C 1.792 179.382 177.584 0.009 0.000 1.202 115 A CA 2.625 54.666 52.037 0.007 0.000 0.629 115 A CB -1.237 17.766 19.000 0.006 0.000 0.834 115 A HN 0.654 nan 8.150 nan 0.000 0.447 116 D N -0.986 119.419 120.400 0.009 0.000 2.345 116 D HA -0.331 4.309 4.640 0.000 0.000 0.190 116 D C 2.022 178.333 176.300 0.018 0.000 1.024 116 D CA 2.443 56.451 54.000 0.012 0.000 0.893 116 D CB -0.278 40.528 40.800 0.009 0.000 0.907 116 D HN 0.701 nan 8.370 nan 0.000 0.452 117 Q N -0.424 119.384 119.800 0.014 0.000 2.016 117 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 117 Q C 2.389 178.396 176.000 0.011 0.000 0.978 117 Q CA 1.449 57.263 55.803 0.017 0.000 0.833 117 Q CB -0.293 28.451 28.738 0.010 0.000 0.895 117 Q HN 0.513 nan 8.270 nan 0.000 0.427 118 Q N 0.046 119.849 119.800 0.005 0.000 2.118 118 Q HA -0.313 4.027 4.340 0.000 0.000 0.211 118 Q C 2.111 178.106 176.000 -0.008 0.000 0.998 118 Q CA 2.797 58.598 55.803 -0.002 0.000 0.872 118 Q CB -0.269 28.470 28.738 0.003 0.000 0.925 118 Q HN 0.605 nan 8.270 nan 0.000 0.414 119 E N 0.893 121.093 120.200 0.001 0.000 2.118 119 E HA -0.238 4.113 4.350 0.000 0.000 0.195 119 E C 1.750 178.349 176.600 -0.002 0.000 0.992 119 E CA 1.556 57.956 56.400 -0.000 0.000 0.804 119 E CB -0.612 29.093 29.700 0.008 0.000 0.741 119 E HN 0.551 nan 8.360 nan 0.000 0.458 120 R N -0.334 120.176 120.500 0.017 0.000 2.115 120 R HA -0.045 4.295 4.340 0.000 0.000 0.230 120 R C 2.465 178.744 176.300 -0.034 0.000 1.111 120 R CA 1.410 57.532 56.100 0.036 0.000 0.976 120 R CB -0.067 30.315 30.300 0.136 0.000 0.870 120 R HN 0.561 nan 8.270 nan 0.000 0.445 121 E N -0.239 119.930 120.200 -0.052 0.000 2.107 121 E HA -0.081 4.270 4.350 0.000 0.000 0.191 121 E C 2.086 178.619 176.600 -0.112 0.000 0.982 121 E CA 0.959 57.289 56.400 -0.117 0.000 0.809 121 E CB -0.073 29.564 29.700 -0.106 0.000 0.756 121 E HN 0.461 nan 8.360 nan 0.000 0.459 122 G N 1.273 110.033 108.800 -0.067 0.000 2.414 122 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 122 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 122 G C 1.705 176.563 174.900 -0.070 0.000 1.188 122 G CA 0.888 45.954 45.100 -0.057 0.000 0.783 122 G HN 0.346 nan 8.290 nan 0.000 0.537 123 A N 0.420 123.201 122.820 -0.065 0.000 1.892 123 A HA -0.054 4.266 4.320 0.000 0.000 0.218 123 A C 2.382 179.894 177.584 -0.119 0.000 1.188 123 A CA 1.769 53.762 52.037 -0.073 0.000 0.631 123 A CB -0.575 18.391 19.000 -0.058 0.000 0.822 123 A HN 0.323 nan 8.150 nan 0.000 0.447 124 L N -0.348 120.777 121.223 -0.163 0.000 2.083 124 L HA -0.122 4.219 4.340 0.000 0.000 0.209 124 L C 2.283 179.040 176.870 -0.189 0.000 1.083 124 L CA 2.065 56.774 54.840 -0.218 0.000 0.752 124 L CB -1.094 40.806 42.059 -0.264 0.000 0.899 124 L HN 0.551 nan 8.230 nan 0.000 0.433 125 E N -0.756 119.350 120.200 -0.157 0.000 1.999 125 E HA -0.221 4.129 4.350 0.000 0.000 0.194 125 E C 2.228 178.771 176.600 -0.095 0.000 0.995 125 E CA 1.094 57.422 56.400 -0.119 0.000 0.825 125 E CB -0.345 29.301 29.700 -0.090 0.000 0.777 125 E HN 0.346 nan 8.360 nan 0.000 0.459 126 L N 1.182 122.359 121.223 -0.076 0.000 2.010 126 L HA -0.301 4.040 4.340 0.000 0.000 0.219 126 L C 2.508 179.328 176.870 -0.083 0.000 1.077 126 L CA 1.346 56.148 54.840 -0.062 0.000 0.773 126 L CB -0.296 41.734 42.059 -0.047 0.000 0.892 126 L HN 0.299 nan 8.230 nan 0.000 0.436 127 L N -0.566 120.591 121.223 -0.111 0.000 2.021 127 L HA -0.307 4.033 4.340 0.000 0.000 0.215 127 L C 2.743 179.489 176.870 -0.207 0.000 1.074 127 L CA 1.676 56.418 54.840 -0.164 0.000 0.760 127 L CB -0.483 41.448 42.059 -0.212 0.000 0.889 127 L HN 0.465 nan 8.230 nan 0.000 0.433 128 A N -0.737 121.972 122.820 -0.185 0.000 1.908 128 A HA -0.281 4.039 4.320 0.000 0.000 0.218 128 A C 1.958 179.484 177.584 -0.097 0.000 1.181 128 A CA 2.106 54.053 52.037 -0.150 0.000 0.627 128 A CB -0.674 18.268 19.000 -0.096 0.000 0.818 128 A HN 0.477 nan 8.150 nan 0.000 0.445 129 D N 0.035 120.391 120.400 -0.074 0.000 2.092 129 D HA -0.142 4.498 4.640 0.000 0.000 0.193 129 D C 2.027 178.298 176.300 -0.048 0.000 0.994 129 D CA 1.304 55.276 54.000 -0.047 0.000 0.828 129 D CB -0.352 40.425 40.800 -0.037 0.000 0.963 129 D HN 0.437 nan 8.370 nan 0.000 0.450 130 L N 0.468 121.655 121.223 -0.059 0.000 2.043 130 L HA -0.210 4.130 4.340 0.000 0.000 0.212 130 L C 2.598 179.436 176.870 -0.052 0.000 1.075 130 L CA 0.880 55.692 54.840 -0.047 0.000 0.752 130 L CB -0.390 41.643 42.059 -0.044 0.000 0.891 130 L HN 0.146 nan 8.230 nan 0.000 0.432 131 C N -0.586 118.655 119.300 -0.097 0.000 2.491 131 C HA -0.074 4.386 4.460 0.000 0.000 0.277 131 C C 2.419 177.380 174.990 -0.049 0.000 1.455 131 C CA 0.033 58.992 59.018 -0.098 0.000 1.758 131 C CB -0.882 26.728 27.740 -0.217 0.000 1.745 131 C HN 0.470 nan 8.230 nan 0.000 0.558 132 E N 1.392 121.573 120.200 -0.032 0.000 2.267 132 E HA -0.120 4.231 4.350 0.000 0.000 0.197 132 E C 0.823 177.424 176.600 0.001 0.000 0.998 132 E CA 0.604 57.001 56.400 -0.005 0.000 0.830 132 E CB -0.053 29.646 29.700 -0.002 0.000 0.751 132 E HN 0.528 nan 8.360 nan 0.000 0.491 133 N N 0.200 118.898 118.700 -0.004 0.000 2.426 133 N HA 0.058 4.799 4.740 0.000 0.000 0.257 133 N C 0.603 176.117 175.510 0.008 0.000 1.002 133 N CA -0.033 53.020 53.050 0.004 0.000 0.942 133 N CB 0.743 39.232 38.487 0.003 0.000 1.112 133 N HN 0.081 nan 8.380 nan 0.000 0.499 134 M N 1.424 121.031 119.600 0.012 0.000 2.103 134 M HA -0.266 4.214 4.480 0.000 0.000 0.255 134 M C 0.966 177.280 176.300 0.023 0.000 1.074 134 M CA 1.762 57.071 55.300 0.016 0.000 1.090 134 M CB -0.203 32.405 32.600 0.015 0.000 1.325 134 M HN 0.501 nan 8.290 nan 0.000 0.403 135 D N 0.546 120.958 120.400 0.021 0.000 2.156 135 D HA -0.183 4.457 4.640 0.000 0.000 0.190 135 D C 1.560 177.880 176.300 0.035 0.000 0.998 135 D CA 1.702 55.717 54.000 0.024 0.000 0.842 135 D CB -0.833 39.978 40.800 0.019 0.000 0.974 135 D HN 0.523 nan 8.370 nan 0.000 0.447 136 N N 0.382 119.101 118.700 0.031 0.000 2.137 136 N HA -0.165 4.575 4.740 0.000 0.000 0.190 136 N C 1.816 177.373 175.510 0.077 0.000 1.017 136 N CA 0.983 54.059 53.050 0.043 0.000 0.859 136 N CB -0.032 38.468 38.487 0.021 0.000 1.002 136 N HN 0.114 nan 8.380 nan 0.000 0.428 137 A N 1.174 124.028 122.820 0.058 0.000 1.933 137 A HA -0.006 4.314 4.320 0.000 0.000 0.218 137 A C 2.343 180.017 177.584 0.149 0.000 1.175 137 A CA 1.576 53.668 52.037 0.091 0.000 0.628 137 A CB -0.720 18.300 19.000 0.033 0.000 0.814 137 A HN 0.353 nan 8.150 nan 0.000 0.444 138 A N 0.433 123.307 122.820 0.090 0.000 1.877 138 A HA -0.209 4.111 4.320 0.000 0.000 0.216 138 A C 1.743 179.378 177.584 0.084 0.000 1.186 138 A CA 2.020 54.101 52.037 0.074 0.000 0.620 138 A CB -0.764 18.263 19.000 0.045 0.000 0.822 138 A HN 0.451 nan 8.150 nan 0.000 0.443 139 D N -0.958 119.494 120.400 0.086 0.000 2.133 139 D HA -0.184 4.456 4.640 0.000 0.000 0.195 139 D C 1.540 177.902 176.300 0.103 0.000 0.997 139 D CA 1.464 55.511 54.000 0.078 0.000 0.840 139 D CB -0.551 40.294 40.800 0.075 0.000 0.947 139 D HN 0.461 nan 8.370 nan 0.000 0.452 140 F N 1.086 121.036 119.950 0.001 0.000 2.154 140 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 140 F C 2.086 177.894 175.800 0.013 0.000 1.087 140 F CA 1.011 59.010 58.000 -0.001 0.000 1.274 140 F CB -0.298 38.694 39.000 -0.013 0.000 1.009 140 F HN 0.003 nan 8.300 nan 0.000 0.485 141 C N 0.226 119.503 119.300 -0.037 0.000 2.448 141 C HA -0.096 4.364 4.460 0.000 0.000 0.280 141 C C 2.667 177.617 174.990 -0.066 0.000 1.398 141 C CA 0.328 59.285 59.018 -0.100 0.000 1.774 141 C CB -0.978 26.769 27.740 0.011 0.000 1.888 141 C HN 0.494 nan 8.230 nan 0.000 0.519 142 Q N 1.094 120.867 119.800 -0.045 0.000 1.990 142 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 142 Q C 1.714 177.673 176.000 -0.068 0.000 0.980 142 Q CA 1.281 57.064 55.803 -0.033 0.000 0.832 142 Q CB -0.745 27.985 28.738 -0.013 0.000 0.897 142 Q HN 0.544 nan 8.270 nan 0.000 0.427 143 L N 1.428 122.592 121.223 -0.099 0.000 2.821 143 L HA 0.010 4.350 4.340 0.000 0.000 0.254 143 L C 0.174 176.943 176.870 -0.168 0.000 1.151 143 L CA 0.300 55.071 54.840 -0.114 0.000 0.937 143 L CB -0.932 41.070 42.059 -0.094 0.000 1.141 143 L HN 0.004 nan 8.230 nan 0.000 0.425 144 S N 0.094 115.712 115.700 -0.137 0.000 3.405 144 S HA -0.215 4.255 4.470 0.000 0.000 0.373 144 S C 1.577 176.081 174.600 -0.161 0.000 0.939 144 S CA 0.474 58.676 58.200 0.003 0.000 1.295 144 S CB -1.091 62.057 63.200 -0.087 0.000 0.919 144 S HN 0.757 nan 8.310 nan 0.000 0.535 145 G N 1.264 109.684 108.800 -0.633 0.000 2.417 145 G HA2 -0.076 3.884 3.960 0.000 0.000 0.212 145 G HA3 -0.076 3.884 3.960 0.000 0.000 0.212 145 G C 1.337 176.014 174.900 -0.371 0.000 1.187 145 G CA 0.660 45.167 45.100 -0.989 0.000 0.804 145 G HN 0.502 nan 8.290 nan 0.000 0.534 146 M N 0.966 120.387 119.600 -0.300 0.000 2.144 146 M HA -0.102 4.378 4.480 0.000 0.000 0.260 146 M C 2.251 178.466 176.300 -0.142 0.000 1.067 146 M CA 1.172 56.412 55.300 -0.099 0.000 1.095 146 M CB -1.384 31.100 32.600 -0.194 0.000 1.365 146 M HN 0.346 nan 8.290 nan 0.000 0.406 147 H N -0.720 118.313 119.070 -0.062 0.000 2.290 147 H HA -0.149 4.408 4.556 0.000 0.000 0.298 147 H C 2.197 177.529 175.328 0.006 0.000 1.087 147 H CA 1.737 57.767 56.048 -0.031 0.000 1.291 147 H CB -0.688 29.041 29.762 -0.056 0.000 1.369 147 H HN 0.281 nan 8.280 nan 0.000 0.492 148 L N 0.562 121.860 121.223 0.125 0.000 2.093 148 L HA -0.110 4.231 4.340 0.000 0.000 0.208 148 L C 2.284 179.285 176.870 0.219 0.000 1.085 148 L CA 1.034 55.964 54.840 0.149 0.000 0.755 148 L CB -0.608 41.531 42.059 0.134 0.000 0.904 148 L HN 0.018 nan 8.230 nan 0.000 0.435 149 L N -1.186 120.141 121.223 0.172 0.000 1.973 149 L HA -0.153 4.187 4.340 0.000 0.000 0.208 149 L C 2.483 179.448 176.870 0.157 0.000 1.073 149 L CA 1.804 56.758 54.840 0.189 0.000 0.746 149 L CB -0.862 41.293 42.059 0.159 0.000 0.891 149 L HN 0.075 nan 8.230 nan 0.000 0.433 150 V N -0.211 119.756 119.914 0.089 0.000 2.453 150 V HA -0.256 3.864 4.120 0.000 0.000 0.252 150 V C 2.062 178.198 176.094 0.070 0.000 1.068 150 V CA 1.667 64.002 62.300 0.058 0.000 1.070 150 V CB -1.687 30.143 31.823 0.011 0.000 0.664 150 V HN 0.599 nan 8.190 nan 0.000 0.461 151 G N -0.991 107.861 108.800 0.087 0.000 2.948 151 G HA2 -0.081 3.879 3.960 0.000 0.000 0.174 151 G HA3 -0.081 3.879 3.960 0.000 0.000 0.174 151 G C 1.348 176.285 174.900 0.062 0.000 1.839 151 G CA 0.397 45.540 45.100 0.072 0.000 0.908 151 G HN 0.241 nan 8.290 nan 0.000 0.419 152 R N -1.361 119.164 120.500 0.041 0.000 2.154 152 R HA -0.153 4.187 4.340 0.000 0.000 0.248 152 R C 2.302 178.515 176.300 -0.145 0.000 1.155 152 R CA 1.848 57.902 56.100 -0.077 0.000 0.979 152 R CB -0.303 29.902 30.300 -0.157 0.000 0.869 152 R HN 0.592 nan 8.270 nan 0.000 0.452 153 Y N -1.354 118.956 120.300 0.016 0.000 2.284 153 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 153 Y C 1.809 177.715 175.900 0.010 0.000 1.140 153 Y CA 0.193 58.298 58.100 0.008 0.000 1.153 153 Y CB -0.496 37.969 38.460 0.009 0.000 1.114 153 Y HN -0.043 nan 8.280 nan 0.000 0.521 154 L N 1.564 122.897 121.223 0.184 0.000 2.302 154 L HA -0.230 4.111 4.340 0.000 0.000 0.218 154 L C 0.196 177.117 176.870 0.084 0.000 1.100 154 L CA 1.864 56.773 54.840 0.115 0.000 0.774 154 L CB -0.774 41.338 42.059 0.087 0.000 0.896 154 L HN 0.426 nan 8.230 nan 0.000 0.439 155 E N -1.419 118.818 120.200 0.062 0.000 2.502 155 E HA 0.661 5.012 4.350 0.000 0.000 0.261 155 E C -0.734 175.872 176.600 0.010 0.000 0.974 155 E CA -0.210 56.213 56.400 0.039 0.000 0.795 155 E CB 0.907 30.625 29.700 0.031 0.000 1.385 155 E HN 0.151 nan 8.360 nan 0.000 0.400 156 A N 1.566 124.391 122.820 0.009 0.000 2.486 156 A HA 0.790 5.110 4.320 0.000 0.000 0.289 156 A C 0.904 178.486 177.584 -0.003 0.000 1.176 156 A CA -0.369 51.654 52.037 -0.023 0.000 0.757 156 A CB 1.229 20.195 19.000 -0.057 0.000 1.337 156 A HN 0.589 nan 8.150 nan 0.000 0.423 157 G N -0.625 108.167 108.800 -0.014 0.000 2.534 157 G HA2 0.371 4.331 3.960 0.000 0.000 0.217 157 G HA3 0.371 4.331 3.960 0.000 0.000 0.217 157 G C 0.649 175.558 174.900 0.014 0.000 1.128 157 G CA 1.103 46.203 45.100 0.001 0.000 0.784 157 G HN 1.415 nan 8.290 nan 0.000 0.542 158 A N 0.201 123.028 122.820 0.011 0.000 2.252 158 A HA 0.737 5.057 4.320 0.000 0.000 0.309 158 A C 1.422 179.037 177.584 0.051 0.000 1.285 158 A CA 0.363 52.416 52.037 0.026 0.000 0.900 158 A CB 1.085 20.091 19.000 0.010 0.000 1.157 158 A HN 0.495 nan 8.150 nan 0.000 0.536 159 A N 3.176 126.050 122.820 0.090 0.000 1.902 159 A HA 0.101 4.421 4.320 0.000 0.000 0.217 159 A C 2.227 179.929 177.584 0.195 0.000 1.181 159 A CA 2.111 54.246 52.037 0.164 0.000 0.623 159 A CB -1.141 17.970 19.000 0.185 0.000 0.818 159 A HN 1.356 nan 8.150 nan 0.000 0.443 160 G N -0.040 108.840 108.800 0.133 0.000 2.503 160 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 160 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 160 G C 1.454 176.114 174.900 -0.401 0.000 1.131 160 G CA 1.284 46.358 45.100 -0.043 0.000 0.756 160 G HN 0.479 nan 8.290 nan 0.000 0.572 161 L N -0.986 120.137 121.223 -0.166 0.000 2.375 161 L HA 0.236 4.576 4.340 0.000 0.000 0.215 161 L C 2.820 179.643 176.870 -0.080 0.000 1.108 161 L CA 0.078 54.846 54.840 -0.119 0.000 0.830 161 L CB -0.222 41.877 42.059 0.068 0.000 0.959 161 L HN 0.099 nan 8.230 nan 0.000 0.457 162 R N 0.725 121.210 120.500 -0.026 0.000 2.070 162 R HA -0.172 4.169 4.340 0.000 0.000 0.232 162 R C 2.382 178.741 176.300 0.099 0.000 1.138 162 R CA 2.320 58.462 56.100 0.069 0.000 0.936 162 R CB -0.309 30.066 30.300 0.124 0.000 0.839 162 R HN 0.587 nan 8.270 nan 0.000 0.429 163 W N 0.290 121.619 121.300 0.049 0.000 2.443 163 W HA -0.034 4.626 4.660 0.000 0.000 0.296 163 W C 1.270 177.810 176.519 0.035 0.000 1.202 163 W CA 0.254 57.623 57.345 0.040 0.000 1.312 163 W CB -0.731 28.741 29.460 0.021 0.000 1.120 163 W HN 0.001 nan 8.180 nan 0.000 0.536 164 R N 1.113 121.176 120.500 -0.729 0.000 2.159 164 R HA -0.106 4.234 4.340 0.000 0.000 0.237 164 R C 2.620 178.778 176.300 -0.237 0.000 1.131 164 R CA 1.796 57.494 56.100 -0.670 0.000 0.982 164 R CB -0.506 29.259 30.300 -0.892 0.000 0.868 164 R HN 0.278 nan 8.270 nan 0.000 0.453 165 A N 1.082 123.819 122.820 -0.139 0.000 1.843 165 A HA 0.005 4.325 4.320 0.000 0.000 0.213 165 A C 2.373 179.977 177.584 0.033 0.000 1.202 165 A CA 1.230 53.242 52.037 -0.041 0.000 0.607 165 A CB -0.692 18.335 19.000 0.045 0.000 0.847 165 A HN 0.336 nan 8.150 nan 0.000 0.445 166 A N -0.623 122.255 122.820 0.097 0.000 1.892 166 A HA -0.293 4.027 4.320 0.000 0.000 0.218 166 A C 2.230 179.929 177.584 0.191 0.000 1.188 166 A CA 2.076 54.196 52.037 0.139 0.000 0.631 166 A CB -0.755 18.356 19.000 0.185 0.000 0.822 166 A HN 0.672 nan 8.150 nan 0.000 0.447 167 Q N -1.163 118.785 119.800 0.247 0.000 2.096 167 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 167 Q C 1.973 178.111 176.000 0.231 0.000 0.982 167 Q CA 1.723 57.730 55.803 0.340 0.000 0.850 167 Q CB -0.227 28.650 28.738 0.233 0.000 0.901 167 Q HN 0.523 nan 8.270 nan 0.000 0.422 168 L N 0.691 121.947 121.223 0.055 0.000 2.093 168 L HA -0.118 4.222 4.340 0.000 0.000 0.208 168 L C 1.952 178.793 176.870 -0.048 0.000 1.085 168 L CA 1.481 56.282 54.840 -0.065 0.000 0.755 168 L CB -0.441 41.505 42.059 -0.188 0.000 0.904 168 L HN 0.319 nan 8.230 nan 0.000 0.435 169 I N -0.860 119.713 120.570 0.005 0.000 2.286 169 I HA -0.200 3.970 4.170 0.000 0.000 0.248 169 I C 2.329 178.406 176.117 -0.066 0.000 1.115 169 I CA 1.321 62.618 61.300 -0.005 0.000 1.392 169 I CB -0.884 37.121 38.000 0.009 0.000 1.065 169 I HN 0.391 nan 8.210 nan 0.000 0.418 170 G N -0.204 108.535 108.800 -0.101 0.000 2.453 170 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 170 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 170 G C 1.627 176.381 174.900 -0.243 0.000 1.147 170 G CA 0.801 45.666 45.100 -0.391 0.000 0.802 170 G HN 0.252 nan 8.290 nan 0.000 0.535 171 T N 0.838 115.438 114.554 0.076 0.000 2.708 171 T HA -0.196 4.154 4.350 0.000 0.000 0.266 171 T C 2.464 177.166 174.700 0.003 0.000 1.037 171 T CA 1.491 63.669 62.100 0.129 0.000 1.146 171 T CB -0.570 68.365 68.868 0.111 0.000 0.865 171 T HN 0.362 nan 8.240 nan 0.000 0.435 172 C N 1.469 120.743 119.300 -0.042 0.000 2.435 172 C HA 0.014 4.474 4.460 0.000 0.000 0.279 172 C C 3.210 178.183 174.990 -0.029 0.000 1.321 172 C CA 0.431 59.426 59.018 -0.038 0.000 1.752 172 C CB -1.267 26.454 27.740 -0.031 0.000 1.959 172 C HN 0.513 nan 8.230 nan 0.000 0.500 173 S N -0.230 115.431 115.700 -0.064 0.000 2.362 173 S HA -0.107 4.363 4.470 0.000 0.000 0.221 173 S C 0.902 175.451 174.600 -0.085 0.000 1.032 173 S CA 0.285 58.437 58.200 -0.080 0.000 0.973 173 S CB -0.453 62.673 63.200 -0.122 0.000 0.849 173 S HN 0.774 nan 8.310 nan 0.000 0.465 174 Q N 2.430 122.164 119.800 -0.111 0.000 2.955 174 Q HA -0.173 4.167 4.340 0.000 0.000 0.361 174 Q C -0.310 175.667 176.000 -0.039 0.000 1.060 174 Q CA 0.549 56.303 55.803 -0.083 0.000 1.177 174 Q CB -0.390 28.322 28.738 -0.044 0.000 0.991 174 Q HN 0.281 nan 8.270 nan 0.000 0.414 175 N N 1.788 120.463 118.700 -0.042 0.000 2.693 175 N HA -0.178 4.562 4.740 0.000 0.000 0.249 175 N C -1.432 174.068 175.510 -0.017 0.000 1.119 175 N CA 1.083 54.119 53.050 -0.023 0.000 0.717 175 N CB -0.979 37.507 38.487 -0.003 0.000 1.071 175 N HN 0.318 nan 8.380 nan 0.000 0.555 176 V N 0.295 120.194 119.914 -0.024 0.000 2.266 176 V HA 0.406 4.526 4.120 0.000 0.000 0.266 176 V C 1.508 177.590 176.094 -0.019 0.000 1.036 176 V CA 0.108 62.400 62.300 -0.014 0.000 0.828 176 V CB 0.978 32.796 31.823 -0.008 0.000 1.081 176 V HN 0.339 nan 8.190 nan 0.000 0.449 177 A N 3.417 126.226 122.820 -0.017 0.000 1.944 177 A HA -0.297 4.023 4.320 0.000 0.000 0.222 177 A C 2.369 179.944 177.584 -0.015 0.000 1.237 177 A CA 2.862 54.889 52.037 -0.018 0.000 0.668 177 A CB -0.422 18.571 19.000 -0.011 0.000 0.830 177 A HN 1.080 nan 8.150 nan 0.000 0.471 178 A N -0.758 122.058 122.820 -0.008 0.000 1.902 178 A HA -0.046 4.274 4.320 0.000 0.000 0.217 178 A C 2.141 179.721 177.584 -0.006 0.000 1.181 178 A CA 1.613 53.648 52.037 -0.004 0.000 0.623 178 A CB -0.522 18.480 19.000 0.003 0.000 0.818 178 A HN 0.559 nan 8.150 nan 0.000 0.443 179 I N -0.976 119.591 120.570 -0.006 0.000 2.500 179 I HA -0.216 3.954 4.170 0.000 0.000 0.252 179 I C 2.673 178.775 176.117 -0.026 0.000 1.142 179 I CA 0.857 62.153 61.300 -0.006 0.000 1.451 179 I CB -0.406 37.597 38.000 0.007 0.000 1.093 179 I HN 0.415 nan 8.210 nan 0.000 0.430 180 Q N 0.935 120.713 119.800 -0.036 0.000 2.061 180 Q HA -0.254 4.087 4.340 0.000 0.000 0.204 180 Q C 2.055 178.028 176.000 -0.046 0.000 0.984 180 Q CA 1.798 57.569 55.803 -0.053 0.000 0.846 180 Q CB -0.149 28.553 28.738 -0.059 0.000 0.902 180 Q HN 0.533 nan 8.270 nan 0.000 0.421 181 E N 0.631 120.812 120.200 -0.033 0.000 2.085 181 E HA -0.269 4.081 4.350 0.000 0.000 0.194 181 E C 2.048 178.632 176.600 -0.027 0.000 0.994 181 E CA 1.233 57.618 56.400 -0.025 0.000 0.801 181 E CB -0.117 29.574 29.700 -0.015 0.000 0.743 181 E HN 0.357 nan 8.360 nan 0.000 0.453 182 Q N 0.882 120.663 119.800 -0.031 0.000 2.167 182 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 182 Q C 2.158 178.108 176.000 -0.084 0.000 0.970 182 Q CA 1.085 56.861 55.803 -0.045 0.000 0.855 182 Q CB 0.240 28.951 28.738 -0.044 0.000 0.911 182 Q HN 0.116 nan 8.270 nan 0.000 0.438 183 V N 0.951 120.819 119.914 -0.077 0.000 2.379 183 V HA -0.245 3.875 4.120 0.000 0.000 0.245 183 V C 2.290 178.347 176.094 -0.062 0.000 1.044 183 V CA 1.368 63.619 62.300 -0.081 0.000 1.036 183 V CB -0.477 31.308 31.823 -0.063 0.000 0.664 183 V HN 0.387 nan 8.190 nan 0.000 0.453 184 L N 0.733 121.925 121.223 -0.050 0.000 2.046 184 L HA -0.054 4.286 4.340 0.000 0.000 0.208 184 L C 2.227 179.081 176.870 -0.026 0.000 1.077 184 L CA 1.615 56.433 54.840 -0.037 0.000 0.747 184 L CB -0.972 41.066 42.059 -0.034 0.000 0.896 184 L HN 0.484 nan 8.230 nan 0.000 0.432 185 G N -0.566 108.218 108.800 -0.026 0.000 3.318 185 G HA2 0.182 4.142 3.960 0.000 0.000 0.230 185 G HA3 0.182 4.142 3.960 0.000 0.000 0.230 185 G C 0.960 175.853 174.900 -0.012 0.000 1.317 185 G CA 0.044 45.137 45.100 -0.012 0.000 1.197 185 G HN 0.307 nan 8.290 nan 0.000 0.514 186 L N -1.365 119.844 121.223 -0.023 0.000 3.500 186 L HA 0.275 4.616 4.340 0.000 0.000 0.320 186 L C 1.455 178.322 176.870 -0.005 0.000 1.205 186 L CA 0.200 55.028 54.840 -0.019 0.000 1.117 186 L CB 0.633 42.646 42.059 -0.076 0.000 1.542 186 L HN 0.290 nan 8.230 nan 0.000 0.622 187 G N 1.087 109.883 108.800 -0.006 0.000 2.204 187 G HA2 -0.251 3.710 3.960 0.000 0.000 0.244 187 G HA3 -0.251 3.710 3.960 0.000 0.000 0.244 187 G C 0.755 175.656 174.900 0.003 0.000 1.062 187 G CA 0.544 45.645 45.100 0.002 0.000 0.798 187 G HN 0.388 nan 8.290 nan 0.000 0.496 188 A N -0.588 122.228 122.820 -0.007 0.000 1.861 188 A HA 0.429 4.749 4.320 0.000 0.000 0.212 188 A C 2.291 179.874 177.584 -0.000 0.000 1.199 188 A CA 1.812 53.847 52.037 -0.004 0.000 0.613 188 A CB -0.298 18.691 19.000 -0.019 0.000 0.846 188 A HN 1.262 nan 8.150 nan 0.000 0.446 189 L N 0.122 121.339 121.223 -0.009 0.000 2.283 189 L HA -0.232 4.108 4.340 0.000 0.000 0.217 189 L C 2.315 179.203 176.870 0.031 0.000 1.104 189 L CA 2.199 57.040 54.840 0.003 0.000 0.772 189 L CB -0.524 41.539 42.059 0.007 0.000 0.899 189 L HN 0.524 nan 8.230 nan 0.000 0.439 190 R N 0.295 120.808 120.500 0.023 0.000 2.072 190 R HA -0.125 4.215 4.340 0.000 0.000 0.221 190 R C 2.111 178.428 176.300 0.030 0.000 1.166 190 R CA 2.115 58.230 56.100 0.026 0.000 0.917 190 R CB -0.583 29.728 30.300 0.019 0.000 0.815 190 R HN 0.294 nan 8.270 nan 0.000 0.444 191 K N 0.621 121.038 120.400 0.027 0.000 2.211 191 K HA -0.088 4.233 4.320 0.000 0.000 0.204 191 K C 2.082 178.706 176.600 0.040 0.000 1.047 191 K CA 1.514 57.821 56.287 0.033 0.000 0.935 191 K CB -0.267 32.253 32.500 0.033 0.000 0.728 191 K HN 0.196 nan 8.250 nan 0.000 0.452 192 L N 0.561 121.807 121.223 0.037 0.000 1.988 192 L HA -0.168 4.172 4.340 0.000 0.000 0.207 192 L C 2.341 179.243 176.870 0.053 0.000 1.071 192 L CA 1.160 56.026 54.840 0.042 0.000 0.744 192 L CB -0.586 41.485 42.059 0.021 0.000 0.893 192 L HN 0.140 nan 8.230 nan 0.000 0.433 193 L N -0.293 120.967 121.223 0.062 0.000 2.089 193 L HA -0.283 4.057 4.340 0.000 0.000 0.213 193 L C 2.901 179.805 176.870 0.057 0.000 1.079 193 L CA 1.413 56.302 54.840 0.082 0.000 0.758 193 L CB -0.474 41.642 42.059 0.096 0.000 0.891 193 L HN 0.279 nan 8.230 nan 0.000 0.433 194 R N 0.249 120.776 120.500 0.045 0.000 2.066 194 R HA -0.142 4.198 4.340 0.000 0.000 0.232 194 R C 2.349 178.673 176.300 0.040 0.000 1.131 194 R CA 1.263 57.384 56.100 0.036 0.000 0.955 194 R CB -0.187 30.131 30.300 0.031 0.000 0.851 194 R HN 0.294 nan 8.270 nan 0.000 0.432 195 L N 0.848 122.099 121.223 0.047 0.000 2.131 195 L HA -0.176 4.164 4.340 0.000 0.000 0.210 195 L C 2.501 179.402 176.870 0.052 0.000 1.092 195 L CA 0.810 55.682 54.840 0.053 0.000 0.759 195 L CB -0.350 41.749 42.059 0.066 0.000 0.903 195 L HN 0.326 nan 8.230 nan 0.000 0.435 196 L N -0.530 120.725 121.223 0.054 0.000 2.129 196 L HA -0.279 4.061 4.340 0.000 0.000 0.212 196 L C 1.784 178.679 176.870 0.041 0.000 1.087 196 L CA 1.491 56.363 54.840 0.052 0.000 0.757 196 L CB -0.152 41.944 42.059 0.063 0.000 0.896 196 L HN 0.438 nan 8.230 nan 0.000 0.434 197 D N -1.470 118.952 120.400 0.037 0.000 2.856 197 D HA 0.001 4.641 4.640 0.000 0.000 0.283 197 D C 2.370 178.685 176.300 0.025 0.000 1.051 197 D CA 0.991 55.008 54.000 0.028 0.000 0.965 197 D CB -0.007 40.808 40.800 0.025 0.000 1.201 197 D HN 0.211 nan 8.370 nan 0.000 0.474 198 R N 1.651 122.166 120.500 0.026 0.000 2.062 198 R HA -0.081 4.259 4.340 0.000 0.000 0.231 198 R C 1.186 177.502 176.300 0.027 0.000 1.136 198 R CA 1.188 57.303 56.100 0.024 0.000 0.948 198 R CB -1.555 28.759 30.300 0.024 0.000 0.845 198 R HN 0.132 nan 8.270 nan 0.000 0.430 199 D N 0.211 120.631 120.400 0.034 0.000 2.629 199 D HA 0.077 4.717 4.640 0.000 0.000 0.228 199 D C 0.351 176.670 176.300 0.032 0.000 1.127 199 D CA 0.888 54.912 54.000 0.039 0.000 0.855 199 D CB 0.760 41.592 40.800 0.053 0.000 1.180 199 D HN 0.437 nan 8.370 nan 0.000 0.484 200 A N 3.529 126.368 122.820 0.031 0.000 2.462 200 A HA 0.191 4.511 4.320 0.000 0.000 0.261 200 A C 0.376 177.973 177.584 0.023 0.000 1.323 200 A CA -0.437 51.614 52.037 0.023 0.000 0.913 200 A CB -0.019 18.994 19.000 0.021 0.000 1.028 200 A HN 0.497 nan 8.150 nan 0.000 0.511 201 C N 0.253 119.571 119.300 0.029 0.000 2.346 201 C HA 0.447 4.907 4.460 0.000 0.000 0.326 201 C C 0.676 175.666 174.990 0.000 0.000 1.224 201 C CA -0.778 58.254 59.018 0.023 0.000 1.408 201 C CB 0.216 27.994 27.740 0.064 0.000 2.089 201 C HN 0.619 nan 8.230 nan 0.000 0.456 202 D N 2.377 122.757 120.400 -0.033 0.000 2.117 202 D HA -0.105 4.535 4.640 0.000 0.000 0.197 202 D C 1.928 178.173 176.300 -0.090 0.000 0.987 202 D CA 1.689 55.657 54.000 -0.053 0.000 0.829 202 D CB -0.089 40.672 40.800 -0.067 0.000 0.961 202 D HN 0.731 nan 8.370 nan 0.000 0.460 203 T N 1.109 115.563 114.554 -0.166 0.000 2.684 203 T HA -0.119 4.231 4.350 0.000 0.000 0.267 203 T C 2.327 176.942 174.700 -0.142 0.000 1.036 203 T CA 1.051 62.966 62.100 -0.309 0.000 1.148 203 T CB -0.437 68.014 68.868 -0.696 0.000 0.863 203 T HN 0.005 nan 8.240 nan 0.000 0.436 204 V N 1.641 121.556 119.914 0.002 0.000 2.392 204 V HA -0.202 3.918 4.120 0.000 0.000 0.249 204 V C 2.565 178.715 176.094 0.093 0.000 1.059 204 V CA 1.629 64.014 62.300 0.142 0.000 1.051 204 V CB -0.676 31.242 31.823 0.159 0.000 0.658 204 V HN 0.426 nan 8.190 nan 0.000 0.455 205 R N -0.321 120.206 120.500 0.044 0.000 2.115 205 R HA -0.064 4.276 4.340 0.000 0.000 0.230 205 R C 2.212 178.537 176.300 0.041 0.000 1.111 205 R CA 1.186 57.311 56.100 0.042 0.000 0.976 205 R CB -0.450 29.863 30.300 0.021 0.000 0.870 205 R HN 0.443 nan 8.270 nan 0.000 0.445 206 V N 1.366 121.287 119.914 0.011 0.000 2.323 206 V HA -0.187 3.933 4.120 0.000 0.000 0.244 206 V C 2.151 178.291 176.094 0.076 0.000 1.041 206 V CA 1.509 63.813 62.300 0.007 0.000 1.025 206 V CB -0.313 31.469 31.823 -0.068 0.000 0.656 206 V HN 0.145 nan 8.190 nan 0.000 0.451 207 K N 0.714 121.172 120.400 0.097 0.000 2.097 207 K HA -0.013 4.307 4.320 0.000 0.000 0.205 207 K C 2.306 179.057 176.600 0.252 0.000 1.050 207 K CA 1.525 57.942 56.287 0.217 0.000 0.938 207 K CB -0.938 31.729 32.500 0.278 0.000 0.718 207 K HN 0.451 nan 8.250 nan 0.000 0.442 208 A N 1.506 124.425 122.820 0.165 0.000 1.883 208 A HA -0.176 4.144 4.320 0.000 0.000 0.217 208 A C 2.195 179.833 177.584 0.090 0.000 1.186 208 A CA 1.554 53.661 52.037 0.117 0.000 0.624 208 A CB -0.671 18.384 19.000 0.092 0.000 0.822 208 A HN 0.244 nan 8.150 nan 0.000 0.444 209 L N -1.484 119.797 121.223 0.097 0.000 2.191 209 L HA -0.067 4.273 4.340 0.000 0.000 0.212 209 L C 2.064 178.987 176.870 0.088 0.000 1.103 209 L CA 1.881 56.763 54.840 0.070 0.000 0.769 209 L CB -0.779 41.325 42.059 0.075 0.000 0.908 209 L HN 0.429 nan 8.230 nan 0.000 0.438 210 F N 0.630 120.580 119.950 -0.000 0.000 2.051 210 F HA -0.169 4.358 4.527 0.000 0.000 0.296 210 F C 2.352 178.142 175.800 -0.016 0.000 1.122 210 F CA 1.674 59.676 58.000 0.004 0.000 1.201 210 F CB -1.079 37.933 39.000 0.019 0.000 0.978 210 F HN 0.131 nan 8.300 nan 0.000 0.472 211 A N 1.034 123.733 122.820 -0.202 0.000 1.873 211 A HA -0.211 4.109 4.320 0.000 0.000 0.218 211 A C 2.406 179.829 177.584 -0.268 0.000 1.193 211 A CA 2.292 54.147 52.037 -0.303 0.000 0.629 211 A CB -1.451 17.492 19.000 -0.095 0.000 0.826 211 A HN 0.538 nan 8.150 nan 0.000 0.447 212 I N -0.684 119.777 120.570 -0.182 0.000 2.151 212 I HA -0.288 3.882 4.170 0.000 0.000 0.243 212 I C 2.880 178.799 176.117 -0.330 0.000 1.080 212 I CA 1.665 62.816 61.300 -0.247 0.000 1.339 212 I CB -0.345 37.532 38.000 -0.206 0.000 1.039 212 I HN 0.450 nan 8.210 nan 0.000 0.409 213 S N 0.116 115.659 115.700 -0.262 0.000 2.359 213 S HA -0.256 4.214 4.470 0.000 0.000 0.222 213 S C 2.277 176.715 174.600 -0.269 0.000 1.038 213 S CA 2.030 60.087 58.200 -0.239 0.000 1.051 213 S CB -0.473 62.674 63.200 -0.088 0.000 0.944 213 S HN 0.560 nan 8.310 nan 0.000 0.433 214 C N 1.260 120.355 119.300 -0.342 0.000 2.413 214 C HA -0.010 4.451 4.460 0.000 0.000 0.277 214 C C 2.372 177.220 174.990 -0.237 0.000 1.265 214 C CA 0.581 59.411 59.018 -0.312 0.000 1.752 214 C CB -1.638 25.821 27.740 -0.468 0.000 1.998 214 C HN 0.576 nan 8.230 nan 0.000 0.489 215 L N 0.908 121.980 121.223 -0.251 0.000 2.610 215 L HA 0.020 4.360 4.340 0.000 0.000 0.232 215 L C 1.550 178.294 176.870 -0.210 0.000 1.149 215 L CA 0.735 55.453 54.840 -0.203 0.000 0.872 215 L CB -0.184 41.760 42.059 -0.191 0.000 0.992 215 L HN 0.459 nan 8.230 nan 0.000 0.447 216 V N -5.050 114.712 119.914 -0.254 0.000 3.329 216 V HA 0.303 4.423 4.120 0.000 0.000 0.317 216 V C 0.407 176.372 176.094 -0.216 0.000 1.495 216 V CA -0.673 61.470 62.300 -0.261 0.000 1.105 216 V CB -0.098 31.468 31.823 -0.429 0.000 0.985 216 V HN 0.127 nan 8.190 nan 0.000 0.475 217 R N 1.192 121.586 120.500 -0.177 0.000 2.486 217 R HA 0.615 4.955 4.340 0.000 0.000 0.286 217 R C 0.386 176.641 176.300 -0.075 0.000 0.999 217 R CA -0.351 55.667 56.100 -0.137 0.000 0.993 217 R CB 0.556 30.767 30.300 -0.148 0.000 1.084 217 R HN 0.216 nan 8.270 nan 0.000 0.487 218 E N 0.412 120.593 120.200 -0.032 0.000 2.551 218 E HA -0.280 4.070 4.350 0.000 0.000 0.251 218 E C -0.676 175.922 176.600 -0.004 0.000 1.210 218 E CA 1.176 57.577 56.400 0.002 0.000 0.725 218 E CB -1.114 28.582 29.700 -0.007 0.000 1.290 218 E HN 0.539 nan 8.360 nan 0.000 0.413 219 Q N -0.033 119.756 119.800 -0.018 0.000 2.337 219 Q HA 0.230 4.570 4.340 0.000 0.000 0.264 219 Q C 0.515 176.510 176.000 -0.008 0.000 1.007 219 Q CA -0.416 55.372 55.803 -0.025 0.000 0.727 219 Q CB 1.336 30.037 28.738 -0.062 0.000 1.256 219 Q HN -0.168 nan 8.270 nan 0.000 0.467 220 E N 2.779 122.993 120.200 0.025 0.000 2.047 220 E HA -0.121 4.229 4.350 0.000 0.000 0.191 220 E C 1.302 177.917 176.600 0.025 0.000 0.987 220 E CA 1.437 57.867 56.400 0.051 0.000 0.799 220 E CB -0.096 29.642 29.700 0.063 0.000 0.752 220 E HN 0.798 nan 8.360 nan 0.000 0.449 221 A N 0.909 123.734 122.820 0.009 0.000 1.892 221 A HA -0.162 4.159 4.320 0.000 0.000 0.218 221 A C 2.462 180.041 177.584 -0.008 0.000 1.188 221 A CA 2.276 54.314 52.037 0.002 0.000 0.631 221 A CB -1.119 17.878 19.000 -0.004 0.000 0.822 221 A HN 0.355 nan 8.150 nan 0.000 0.447 222 G N -0.836 107.945 108.800 -0.031 0.000 2.421 222 G HA2 0.003 3.963 3.960 0.000 0.000 0.217 222 G HA3 0.003 3.963 3.960 0.000 0.000 0.217 222 G C 1.440 176.312 174.900 -0.048 0.000 1.143 222 G CA 1.021 46.090 45.100 -0.053 0.000 0.784 222 G HN 0.447 nan 8.290 nan 0.000 0.541 223 L N 0.298 121.487 121.223 -0.057 0.000 1.976 223 L HA 0.039 4.379 4.340 0.000 0.000 0.209 223 L C 2.622 179.504 176.870 0.020 0.000 1.071 223 L CA 1.406 56.213 54.840 -0.055 0.000 0.746 223 L CB -0.766 41.227 42.059 -0.110 0.000 0.890 223 L HN 0.111 nan 8.230 nan 0.000 0.432 224 L N -0.189 121.049 121.223 0.026 0.000 1.951 224 L HA -0.323 4.017 4.340 0.000 0.000 0.222 224 L C 2.685 179.573 176.870 0.030 0.000 1.078 224 L CA 2.280 57.143 54.840 0.037 0.000 0.778 224 L CB -1.521 40.561 42.059 0.039 0.000 0.893 224 L HN 0.496 nan 8.230 nan 0.000 0.436 225 Q N -1.728 118.091 119.800 0.032 0.000 2.344 225 Q HA -0.277 4.063 4.340 0.000 0.000 0.212 225 Q C 2.141 178.185 176.000 0.073 0.000 0.991 225 Q CA 1.693 57.517 55.803 0.035 0.000 0.897 225 Q CB -0.141 28.612 28.738 0.025 0.000 0.915 225 Q HN 0.429 nan 8.270 nan 0.000 0.438 226 F N 0.222 120.095 119.950 -0.127 0.000 2.104 226 F HA -0.084 4.443 4.527 0.000 0.000 0.288 226 F C 1.811 177.492 175.800 -0.200 0.000 1.107 226 F CA 1.036 58.931 58.000 -0.176 0.000 1.208 226 F CB -0.636 38.218 39.000 -0.244 0.000 1.033 226 F HN -0.021 nan 8.300 nan 0.000 0.478 227 L N 0.296 121.341 121.223 -0.297 0.000 1.971 227 L HA -0.289 4.051 4.340 0.000 0.000 0.215 227 L C 2.585 179.319 176.870 -0.226 0.000 1.072 227 L CA 1.959 56.565 54.840 -0.391 0.000 0.758 227 L CB -0.960 40.974 42.059 -0.208 0.000 0.889 227 L HN 0.078 nan 8.230 nan 0.000 0.433 228 R N -0.170 120.265 120.500 -0.108 0.000 2.170 228 R HA -0.139 4.201 4.340 0.000 0.000 0.242 228 R C 1.914 178.168 176.300 -0.076 0.000 1.145 228 R CA 1.057 57.121 56.100 -0.061 0.000 0.984 228 R CB -0.263 30.024 30.300 -0.021 0.000 0.869 228 R HN 0.361 nan 8.270 nan 0.000 0.455 229 L N 0.612 121.770 121.223 -0.109 0.000 2.653 229 L HA 0.049 4.389 4.340 0.000 0.000 0.231 229 L C -0.552 176.224 176.870 -0.157 0.000 1.153 229 L CA 0.005 54.789 54.840 -0.092 0.000 0.933 229 L CB 0.278 42.318 42.059 -0.032 0.000 1.175 229 L HN 0.168 nan 8.230 nan 0.000 0.473 230 D N -0.549 119.717 120.400 -0.224 0.000 2.800 230 D HA -0.140 4.500 4.640 0.000 0.000 0.248 230 D C 1.068 177.117 176.300 -0.418 0.000 1.091 230 D CA 0.722 54.580 54.000 -0.237 0.000 0.746 230 D CB -0.767 39.957 40.800 -0.126 0.000 1.062 230 D HN 0.457 nan 8.370 nan 0.000 0.431 231 G N -0.211 108.086 108.800 -0.837 0.000 2.496 231 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 231 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 231 G C 1.420 175.830 174.900 -0.817 0.000 1.234 231 G CA 0.560 44.684 45.100 -1.628 0.000 0.807 231 G HN 0.338 nan 8.290 nan 0.000 0.543 232 F N 2.164 121.786 119.950 -0.545 0.000 2.184 232 F HA -0.135 4.393 4.527 0.000 0.000 0.301 232 F C 3.075 178.780 175.800 -0.158 0.000 1.076 232 F CA 1.305 59.157 58.000 -0.247 0.000 1.295 232 F CB -0.524 38.347 39.000 -0.214 0.000 1.026 232 F HN 0.079 nan 8.300 nan 0.000 0.494 233 S N -0.186 115.510 115.700 -0.006 0.000 2.338 233 S HA -0.132 4.338 4.470 0.000 0.000 0.218 233 S C 2.355 176.952 174.600 -0.005 0.000 1.032 233 S CA 1.330 59.526 58.200 -0.006 0.000 0.999 233 S CB -0.749 62.430 63.200 -0.035 0.000 0.905 233 S HN 0.148 nan 8.310 nan 0.000 0.439 234 V N 2.358 122.247 119.914 -0.042 0.000 2.380 234 V HA -0.177 3.944 4.120 0.000 0.000 0.251 234 V C 2.280 178.403 176.094 0.049 0.000 1.063 234 V CA 1.599 63.900 62.300 0.002 0.000 1.055 234 V CB -0.814 31.012 31.823 0.004 0.000 0.657 234 V HN 0.330 nan 8.190 nan 0.000 0.455 235 L N -0.518 120.750 121.223 0.074 0.000 2.017 235 L HA -0.172 4.168 4.340 0.000 0.000 0.208 235 L C 2.293 179.223 176.870 0.101 0.000 1.073 235 L CA 2.210 57.126 54.840 0.128 0.000 0.745 235 L CB -0.482 41.696 42.059 0.199 0.000 0.894 235 L HN 0.263 nan 8.230 nan 0.000 0.432 236 M N -1.325 118.328 119.600 0.088 0.000 2.394 236 M HA -0.155 4.325 4.480 0.000 0.000 0.264 236 M C 2.274 178.603 176.300 0.049 0.000 1.073 236 M CA 1.098 56.439 55.300 0.068 0.000 1.111 236 M CB -0.071 32.561 32.600 0.054 0.000 1.401 236 M HN 0.237 nan 8.290 nan 0.000 0.448 237 R N -0.372 120.154 120.500 0.043 0.000 2.193 237 R HA -0.006 4.334 4.340 0.000 0.000 0.213 237 R C 1.796 178.116 176.300 0.033 0.000 1.055 237 R CA 1.054 57.173 56.100 0.032 0.000 0.995 237 R CB 0.028 30.342 30.300 0.025 0.000 0.893 237 R HN 0.415 nan 8.270 nan 0.000 0.459 238 A N 0.429 123.275 122.820 0.042 0.000 1.903 238 A HA -0.030 4.290 4.320 0.000 0.000 0.213 238 A C 2.023 179.624 177.584 0.028 0.000 1.185 238 A CA 0.553 52.612 52.037 0.036 0.000 0.628 238 A CB -0.194 18.836 19.000 0.049 0.000 0.830 238 A HN 0.228 nan 8.150 nan 0.000 0.446 239 M N -0.199 119.426 119.600 0.042 0.000 2.279 239 M HA -0.186 4.294 4.480 0.000 0.000 0.264 239 M C 1.582 177.902 176.300 0.034 0.000 1.062 239 M CA 1.158 56.483 55.300 0.041 0.000 1.099 239 M CB -0.394 32.247 32.600 0.070 0.000 1.394 239 M HN 0.472 nan 8.290 nan 0.000 0.426 240 Q N 0.008 119.827 119.800 0.031 0.000 2.365 240 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 240 Q C 0.076 176.087 176.000 0.017 0.000 0.929 240 Q CA 0.100 55.919 55.803 0.026 0.000 0.948 240 Q CB 0.206 28.959 28.738 0.025 0.000 1.043 240 Q HN 0.454 nan 8.270 nan 0.000 0.505 241 Q N 0.547 120.353 119.800 0.010 0.000 2.260 241 Q HA 0.150 4.490 4.340 0.000 0.000 0.238 241 Q C 0.165 176.162 176.000 -0.005 0.000 0.948 241 Q CA -0.014 55.790 55.803 0.002 0.000 0.895 241 Q CB 0.759 29.495 28.738 -0.003 0.000 1.218 241 Q HN 0.142 nan 8.270 nan 0.000 0.470 242 Q N 1.134 120.930 119.800 -0.007 0.000 3.170 242 Q HA 0.230 4.570 4.340 0.000 0.000 0.346 242 Q C -0.970 175.016 176.000 -0.023 0.000 1.333 242 Q CA -0.066 55.731 55.803 -0.010 0.000 0.958 242 Q CB 0.051 28.786 28.738 -0.006 0.000 1.600 242 Q HN 0.192 nan 8.270 nan 0.000 0.482 243 V N 1.762 121.655 119.914 -0.035 0.000 2.568 243 V HA 0.036 4.156 4.120 0.000 0.000 0.276 243 V C 0.943 176.985 176.094 -0.088 0.000 1.002 243 V CA -0.419 61.848 62.300 -0.056 0.000 0.879 243 V CB 1.720 33.512 31.823 -0.051 0.000 1.040 243 V HN 0.349 nan 8.190 nan 0.000 0.457 244 Q N 2.636 122.377 119.800 -0.097 0.000 2.133 244 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 244 Q C 1.916 177.776 176.000 -0.234 0.000 0.991 244 Q CA 1.739 57.450 55.803 -0.154 0.000 0.867 244 Q CB 0.196 28.870 28.738 -0.106 0.000 0.911 244 Q HN 0.578 nan 8.270 nan 0.000 0.417 245 K N 0.295 120.594 120.400 -0.167 0.000 2.057 245 K HA -0.039 4.281 4.320 0.000 0.000 0.206 245 K C 2.293 178.809 176.600 -0.140 0.000 1.050 245 K CA 0.567 56.758 56.287 -0.160 0.000 0.935 245 K CB -0.532 31.894 32.500 -0.124 0.000 0.715 245 K HN 0.271 nan 8.250 nan 0.000 0.439 246 L N 1.012 122.173 121.223 -0.104 0.000 2.187 246 L HA -0.204 4.136 4.340 0.000 0.000 0.213 246 L C 2.454 179.276 176.870 -0.080 0.000 1.100 246 L CA 1.277 56.081 54.840 -0.059 0.000 0.765 246 L CB -0.281 41.758 42.059 -0.034 0.000 0.904 246 L HN 0.206 nan 8.230 nan 0.000 0.437 247 K N -0.249 120.046 120.400 -0.175 0.000 1.984 247 K HA -0.157 4.163 4.320 0.000 0.000 0.209 247 K C 2.081 178.472 176.600 -0.348 0.000 1.046 247 K CA 1.673 57.813 56.287 -0.244 0.000 0.934 247 K CB -0.360 31.916 32.500 -0.374 0.000 0.717 247 K HN 0.252 nan 8.250 nan 0.000 0.438 248 V N 0.158 119.662 119.914 -0.684 0.000 2.332 248 V HA -0.286 3.835 4.120 0.000 0.000 0.248 248 V C 1.923 178.054 176.094 0.061 0.000 1.055 248 V CA 1.803 63.836 62.300 -0.444 0.000 1.038 248 V CB -0.492 31.114 31.823 -0.363 0.000 0.651 248 V HN 0.203 nan 8.190 nan 0.000 0.450 249 K N 0.642 121.056 120.400 0.023 0.000 2.057 249 K HA -0.069 4.252 4.320 0.000 0.000 0.206 249 K C 2.459 179.164 176.600 0.174 0.000 1.050 249 K CA 1.768 58.138 56.287 0.139 0.000 0.935 249 K CB -0.354 32.203 32.500 0.095 0.000 0.715 249 K HN 0.595 nan 8.250 nan 0.000 0.439 250 S N 0.545 116.315 115.700 0.115 0.000 2.382 250 S HA -0.149 4.321 4.470 0.000 0.000 0.228 250 S C 2.011 176.712 174.600 0.169 0.000 1.027 250 S CA 1.212 59.487 58.200 0.126 0.000 0.991 250 S CB -0.188 63.074 63.200 0.103 0.000 0.823 250 S HN 0.442 nan 8.310 nan 0.000 0.469 251 A N 0.508 123.467 122.820 0.233 0.000 2.015 251 A HA 0.013 4.333 4.320 0.000 0.000 0.219 251 A C 1.830 179.611 177.584 0.328 0.000 1.163 251 A CA 0.993 53.219 52.037 0.315 0.000 0.646 251 A CB -0.587 18.703 19.000 0.484 0.000 0.806 251 A HN 0.489 nan 8.150 nan 0.000 0.448 252 F N 0.036 120.045 119.950 0.098 0.000 2.149 252 F HA 0.010 4.537 4.527 0.000 0.000 0.294 252 F C 1.761 177.517 175.800 -0.074 0.000 1.095 252 F CA 1.119 59.033 58.000 -0.143 0.000 1.276 252 F CB -0.454 38.423 39.000 -0.205 0.000 1.023 252 F HN 0.197 nan 8.300 nan 0.000 0.480 253 L N 0.500 121.656 121.223 -0.112 0.000 1.970 253 L HA -0.161 4.179 4.340 0.000 0.000 0.212 253 L C 2.302 179.090 176.870 -0.135 0.000 1.071 253 L CA 1.857 56.569 54.840 -0.213 0.000 0.751 253 L CB -1.591 40.419 42.059 -0.082 0.000 0.889 253 L HN 0.284 nan 8.230 nan 0.000 0.432 254 L N -0.234 120.999 121.223 0.016 0.000 2.051 254 L HA -0.305 4.035 4.340 0.000 0.000 0.214 254 L C 2.671 179.566 176.870 0.043 0.000 1.076 254 L CA 2.359 57.255 54.840 0.093 0.000 0.758 254 L CB -0.795 41.349 42.059 0.142 0.000 0.890 254 L HN 0.633 nan 8.230 nan 0.000 0.433 255 Q N -0.656 119.147 119.800 0.005 0.000 2.050 255 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 255 Q C 2.182 178.145 176.000 -0.062 0.000 0.980 255 Q CA 2.140 57.949 55.803 0.009 0.000 0.840 255 Q CB -0.308 28.478 28.738 0.080 0.000 0.898 255 Q HN 0.781 nan 8.270 nan 0.000 0.424 256 N N -0.767 117.806 118.700 -0.211 0.000 2.223 256 N HA -0.174 4.566 4.740 0.000 0.000 0.185 256 N C 1.740 177.203 175.510 -0.079 0.000 1.016 256 N CA 0.416 53.345 53.050 -0.202 0.000 0.863 256 N CB 0.114 38.368 38.487 -0.388 0.000 0.983 256 N HN 0.134 nan 8.380 nan 0.000 0.429 257 L N 1.493 122.681 121.223 -0.058 0.000 1.973 257 L HA -0.053 4.287 4.340 0.000 0.000 0.208 257 L C 2.154 179.097 176.870 0.121 0.000 1.073 257 L CA 1.302 56.150 54.840 0.013 0.000 0.746 257 L CB -1.166 40.920 42.059 0.045 0.000 0.891 257 L HN 0.274 nan 8.230 nan 0.000 0.433 258 L N -1.101 120.187 121.223 0.110 0.000 2.450 258 L HA -0.227 4.113 4.340 0.000 0.000 0.225 258 L C 2.180 179.087 176.870 0.063 0.000 1.145 258 L CA 0.239 55.135 54.840 0.093 0.000 0.801 258 L CB -0.429 41.651 42.059 0.035 0.000 0.924 258 L HN 0.159 nan 8.230 nan 0.000 0.447 259 V N -0.446 119.503 119.914 0.058 0.000 2.255 259 V HA -0.117 4.003 4.120 0.000 0.000 0.243 259 V C 2.125 178.248 176.094 0.048 0.000 1.038 259 V CA 1.913 64.232 62.300 0.033 0.000 1.008 259 V CB -0.823 31.011 31.823 0.020 0.000 0.645 259 V HN 0.508 nan 8.190 nan 0.000 0.449 260 G N -1.521 107.350 108.800 0.119 0.000 3.383 260 G HA2 0.105 4.065 3.960 0.000 0.000 0.251 260 G HA3 0.105 4.065 3.960 0.000 0.000 0.251 260 G C 0.055 174.909 174.900 -0.076 0.000 1.203 260 G CA -0.007 45.131 45.100 0.064 0.000 0.852 260 G HN 0.672 nan 8.290 nan 0.000 0.531 261 H N -1.047 118.033 119.070 0.017 0.000 2.946 261 H HA 0.241 4.797 4.556 0.000 0.000 0.217 261 H C -2.070 173.243 175.328 -0.025 0.000 1.393 261 H CA -1.107 54.957 56.048 0.025 0.000 1.306 261 H CB 1.144 31.003 29.762 0.161 0.000 2.062 261 H HN 0.035 nan 8.280 nan 0.000 0.520 262 P HA -0.194 nan 4.420 nan 0.000 0.227 262 P C 1.532 178.718 177.300 -0.190 0.000 1.145 262 P CA 1.055 64.090 63.100 -0.108 0.000 0.769 262 P CB 0.386 32.021 31.700 -0.109 0.000 0.769 263 E N -1.016 119.082 120.200 -0.169 0.000 2.106 263 E HA -0.227 4.123 4.350 0.000 0.000 0.192 263 E C 1.224 177.658 176.600 -0.277 0.000 0.984 263 E CA 1.182 57.437 56.400 -0.241 0.000 0.806 263 E CB -1.043 28.490 29.700 -0.277 0.000 0.750 263 E HN 0.412 nan 8.360 nan 0.000 0.458 264 H N 1.439 120.467 119.070 -0.070 0.000 2.547 264 H HA 0.127 4.683 4.556 0.000 0.000 0.272 264 H C 1.704 176.860 175.328 -0.287 0.000 0.989 264 H CA 0.785 56.759 56.048 -0.123 0.000 1.214 264 H CB 0.152 29.896 29.762 -0.029 0.000 1.389 264 H HN 0.243 nan 8.280 nan 0.000 0.577 265 K N 0.174 120.396 120.400 -0.296 0.000 2.097 265 K HA -0.208 4.112 4.320 0.000 0.000 0.214 265 K C 2.282 178.675 176.600 -0.345 0.000 1.052 265 K CA 1.585 57.580 56.287 -0.486 0.000 0.932 265 K CB -0.302 31.582 32.500 -1.027 0.000 0.716 265 K HN 0.288 nan 8.250 nan 0.000 0.455 266 G N 0.339 108.959 108.800 -0.300 0.000 2.505 266 G HA2 -0.299 3.661 3.960 0.000 0.000 0.214 266 G HA3 -0.299 3.661 3.960 0.000 0.000 0.214 266 G C 1.437 176.372 174.900 0.058 0.000 1.237 266 G CA 1.370 46.581 45.100 0.184 0.000 0.802 266 G HN 0.374 nan 8.290 nan 0.000 0.549 267 T N 0.338 114.901 114.554 0.014 0.000 2.882 267 T HA -0.097 4.254 4.350 0.000 0.000 0.268 267 T C 2.301 176.933 174.700 -0.114 0.000 1.104 267 T CA 1.403 63.498 62.100 -0.009 0.000 1.118 267 T CB -0.243 68.660 68.868 0.058 0.000 0.831 267 T HN 0.189 nan 8.240 nan 0.000 0.529 268 L N -0.549 120.557 121.223 -0.194 0.000 2.168 268 L HA 0.060 4.400 4.340 0.000 0.000 0.203 268 L C 3.006 179.815 176.870 -0.102 0.000 1.078 268 L CA 0.728 55.409 54.840 -0.266 0.000 0.780 268 L CB -0.419 41.411 42.059 -0.381 0.000 0.939 268 L HN 0.367 nan 8.230 nan 0.000 0.451 269 C N -0.654 118.634 119.300 -0.021 0.000 2.436 269 C HA -0.138 4.322 4.460 0.000 0.000 0.277 269 C C 2.885 177.885 174.990 0.018 0.000 1.241 269 C CA 0.948 59.985 59.018 0.030 0.000 1.721 269 C CB -0.757 27.049 27.740 0.109 0.000 2.043 269 C HN 0.447 nan 8.230 nan 0.000 0.472 270 S N 0.232 115.947 115.700 0.025 0.000 2.571 270 S HA -0.123 4.347 4.470 0.000 0.000 0.245 270 S C 1.510 176.112 174.600 0.003 0.000 0.976 270 S CA 1.044 59.255 58.200 0.017 0.000 0.954 270 S CB -0.385 62.831 63.200 0.026 0.000 0.756 270 S HN 0.710 nan 8.310 nan 0.000 0.535 271 M N 0.110 119.702 119.600 -0.013 0.000 2.421 271 M HA 0.259 4.739 4.480 0.000 0.000 0.258 271 M C 0.990 177.285 176.300 -0.008 0.000 1.122 271 M CA 0.678 55.967 55.300 -0.017 0.000 1.078 271 M CB 0.538 33.112 32.600 -0.044 0.000 1.380 271 M HN 0.345 nan 8.290 nan 0.000 0.499 272 G N 1.899 110.696 108.800 -0.005 0.000 2.142 272 G HA2 -0.259 3.701 3.960 0.000 0.000 0.225 272 G HA3 -0.259 3.701 3.960 0.000 0.000 0.225 272 G C 0.238 175.141 174.900 0.005 0.000 1.015 272 G CA 0.508 45.611 45.100 0.005 0.000 0.716 272 G HN 0.494 nan 8.290 nan 0.000 0.508 273 M N 0.151 119.745 119.600 -0.009 0.000 2.595 273 M HA 0.364 4.844 4.480 0.000 0.000 0.248 273 M C 1.925 178.231 176.300 0.010 0.000 1.119 273 M CA 1.384 56.680 55.300 -0.006 0.000 1.079 273 M CB 0.099 32.670 32.600 -0.047 0.000 1.472 273 M HN 0.214 nan 8.290 nan 0.000 0.501 274 V N -0.305 119.618 119.914 0.016 0.000 3.052 274 V HA -0.088 4.032 4.120 0.000 0.000 0.254 274 V C 1.932 178.047 176.094 0.035 0.000 1.100 274 V CA 1.003 63.320 62.300 0.029 0.000 1.112 274 V CB -0.571 31.273 31.823 0.035 0.000 0.738 274 V HN 0.385 nan 8.190 nan 0.000 0.469 275 Q N -0.097 119.722 119.800 0.031 0.000 2.036 275 Q HA -0.100 4.240 4.340 0.000 0.000 0.195 275 Q C 2.247 178.267 176.000 0.034 0.000 0.971 275 Q CA 1.182 57.005 55.803 0.033 0.000 0.826 275 Q CB -0.563 28.191 28.738 0.027 0.000 0.896 275 Q HN 0.481 nan 8.270 nan 0.000 0.449 276 Q N 0.512 120.332 119.800 0.033 0.000 2.242 276 Q HA -0.173 4.167 4.340 0.000 0.000 0.211 276 Q C 1.642 177.670 176.000 0.048 0.000 0.992 276 Q CA 1.505 57.332 55.803 0.039 0.000 0.889 276 Q CB -0.321 28.441 28.738 0.040 0.000 0.913 276 Q HN 0.420 nan 8.270 nan 0.000 0.422 277 L N -1.401 119.850 121.223 0.046 0.000 2.044 277 L HA -0.133 4.207 4.340 0.000 0.000 0.205 277 L C 2.153 179.039 176.870 0.026 0.000 1.075 277 L CA 0.996 55.865 54.840 0.048 0.000 0.747 277 L CB -0.434 41.655 42.059 0.051 0.000 0.903 277 L HN 0.108 nan 8.230 nan 0.000 0.435 278 V N -0.079 119.852 119.914 0.029 0.000 2.626 278 V HA -0.219 3.901 4.120 0.000 0.000 0.252 278 V C 2.692 178.794 176.094 0.013 0.000 1.067 278 V CA 1.411 63.724 62.300 0.022 0.000 1.081 278 V CB -1.100 30.747 31.823 0.040 0.000 0.686 278 V HN 0.441 nan 8.190 nan 0.000 0.468 279 A N 0.654 123.488 122.820 0.024 0.000 1.877 279 A HA -0.139 4.181 4.320 0.000 0.000 0.216 279 A C 2.209 179.811 177.584 0.030 0.000 1.186 279 A CA 1.825 53.879 52.037 0.029 0.000 0.620 279 A CB -0.532 18.491 19.000 0.037 0.000 0.822 279 A HN 0.511 nan 8.150 nan 0.000 0.443 280 L N -0.278 120.965 121.223 0.032 0.000 2.083 280 L HA -0.142 4.198 4.340 0.000 0.000 0.209 280 L C 2.309 179.090 176.870 -0.149 0.000 1.083 280 L CA 0.900 55.766 54.840 0.044 0.000 0.752 280 L CB -0.670 41.466 42.059 0.129 0.000 0.899 280 L HN 0.225 nan 8.230 nan 0.000 0.433 281 V N -0.135 119.671 119.914 -0.178 0.000 2.867 281 V HA -0.209 3.911 4.120 0.000 0.000 0.260 281 V C 2.204 178.297 176.094 -0.002 0.000 1.099 281 V CA 1.443 63.621 62.300 -0.204 0.000 1.122 281 V CB -0.780 30.997 31.823 -0.076 0.000 0.708 281 V HN 0.426 nan 8.190 nan 0.000 0.490 282 R N 0.115 120.626 120.500 0.018 0.000 2.317 282 R HA 0.088 4.428 4.340 0.000 0.000 0.208 282 R C 1.061 177.407 176.300 0.077 0.000 0.914 282 R CA 0.319 56.443 56.100 0.041 0.000 1.060 282 R CB 0.103 30.414 30.300 0.018 0.000 1.015 282 R HN 0.684 nan 8.270 nan 0.000 0.498 283 T N -1.885 112.752 114.554 0.137 0.000 2.824 283 T HA 0.111 4.461 4.350 0.000 0.000 0.277 283 T C 0.287 175.097 174.700 0.183 0.000 0.975 283 T CA -0.873 61.326 62.100 0.165 0.000 0.966 283 T CB 1.470 70.480 68.868 0.236 0.000 1.054 283 T HN 0.064 nan 8.240 nan 0.000 0.533 284 E N 0.858 121.129 120.200 0.118 0.000 2.608 284 E HA -0.152 4.198 4.350 0.000 0.000 0.259 284 E C 0.161 176.733 176.600 -0.047 0.000 0.951 284 E CA -0.092 56.335 56.400 0.045 0.000 0.945 284 E CB 0.194 29.914 29.700 0.034 0.000 0.916 284 E HN 0.689 nan 8.360 nan 0.000 0.477 285 H N 3.008 121.900 119.070 -0.297 0.000 2.964 285 H HA 0.046 4.602 4.556 0.000 0.000 0.328 285 H C -0.785 174.218 175.328 -0.543 0.000 1.030 285 H CA 0.850 56.479 56.048 -0.698 0.000 1.445 285 H CB 0.464 29.884 29.762 -0.570 0.000 1.449 285 H HN 0.552 nan 8.280 nan 0.000 0.581 286 S N 3.202 118.145 115.700 -1.262 0.000 2.588 286 S HA 0.202 4.672 4.470 0.000 0.000 0.269 286 S C -2.490 171.774 174.600 -0.560 0.000 1.157 286 S CA -1.312 56.521 58.200 -0.612 0.000 0.824 286 S CB 2.038 65.181 63.200 -0.094 0.000 1.126 286 S HN 0.366 nan 8.310 nan 0.000 0.464 287 P HA -0.055 nan 4.420 nan 0.000 0.222 287 P C 0.928 178.184 177.300 -0.073 0.000 1.142 287 P CA 0.922 63.973 63.100 -0.081 0.000 0.788 287 P CB -0.259 31.435 31.700 -0.011 0.000 0.767 288 F N -2.759 117.157 119.950 -0.057 0.000 2.811 288 F HA 0.069 4.596 4.527 0.000 0.000 0.301 288 F C 1.434 177.261 175.800 0.045 0.000 1.151 288 F CA 0.616 58.613 58.000 -0.006 0.000 1.412 288 F CB -0.914 38.140 39.000 0.091 0.000 1.113 288 F HN -0.055 nan 8.300 nan 0.000 0.579 289 H N 0.563 119.237 119.070 -0.660 0.000 2.529 289 H HA 0.005 4.561 4.556 0.000 0.000 0.277 289 H C 2.140 177.324 175.328 -0.239 0.000 0.999 289 H CA 1.200 56.916 56.048 -0.555 0.000 1.256 289 H CB -0.225 29.282 29.762 -0.425 0.000 1.402 289 H HN 0.591 nan 8.280 nan 0.000 0.566 290 E N 0.208 120.320 120.200 -0.146 0.000 2.077 290 E HA -0.215 4.135 4.350 0.000 0.000 0.193 290 E C 1.229 177.875 176.600 0.077 0.000 0.989 290 E CA 1.072 57.396 56.400 -0.126 0.000 0.800 290 E CB 0.120 29.668 29.700 -0.252 0.000 0.746 290 E HN 0.584 nan 8.360 nan 0.000 0.452 291 H N 0.022 119.226 119.070 0.223 0.000 2.333 291 H HA -0.047 4.509 4.556 0.000 0.000 0.302 291 H C 2.489 177.956 175.328 0.232 0.000 1.075 291 H CA 1.311 57.538 56.048 0.298 0.000 1.348 291 H CB -0.640 29.351 29.762 0.380 0.000 1.393 291 H HN 0.077 nan 8.280 nan 0.000 0.509 292 V N 1.256 121.319 119.914 0.248 0.000 2.250 292 V HA -0.240 3.881 4.120 0.000 0.000 0.250 292 V C 2.530 178.703 176.094 0.132 0.000 1.060 292 V CA 1.661 64.040 62.300 0.131 0.000 1.030 292 V CB -0.687 31.085 31.823 -0.083 0.000 0.643 292 V HN 0.159 nan 8.190 nan 0.000 0.445 293 L N 0.619 121.932 121.223 0.151 0.000 2.478 293 L HA 0.101 4.441 4.340 0.000 0.000 0.223 293 L C 2.301 179.373 176.870 0.337 0.000 1.140 293 L CA 1.708 56.675 54.840 0.212 0.000 0.842 293 L CB -1.081 41.108 42.059 0.218 0.000 0.953 293 L HN 0.340 nan 8.230 nan 0.000 0.452 294 G N -1.363 107.701 108.800 0.439 0.000 2.411 294 G HA2 -0.083 3.877 3.960 0.000 0.000 0.213 294 G HA3 -0.083 3.877 3.960 0.000 0.000 0.213 294 G C 1.702 176.643 174.900 0.068 0.000 1.166 294 G CA 0.624 45.925 45.100 0.335 0.000 0.802 294 G HN 0.419 nan 8.290 nan 0.000 0.533 295 A N 0.660 123.563 122.820 0.138 0.000 1.855 295 A HA 0.120 4.440 4.320 0.000 0.000 0.215 295 A C 2.133 179.740 177.584 0.038 0.000 1.191 295 A CA 1.180 53.263 52.037 0.076 0.000 0.613 295 A CB -0.565 18.499 19.000 0.107 0.000 0.829 295 A HN 0.395 nan 8.150 nan 0.000 0.442 296 L N -0.904 120.356 121.223 0.063 0.000 2.784 296 L HA -0.042 4.298 4.340 0.000 0.000 0.247 296 L C 1.612 178.494 176.870 0.021 0.000 1.162 296 L CA 1.100 55.968 54.840 0.046 0.000 0.881 296 L CB -0.430 41.668 42.059 0.065 0.000 1.032 296 L HN 0.532 nan 8.230 nan 0.000 0.446 297 C N -3.004 116.282 119.300 -0.023 0.000 3.642 297 C HA 0.300 4.760 4.460 0.000 0.000 0.305 297 C C 2.207 177.140 174.990 -0.094 0.000 1.492 297 C CA 0.313 59.286 59.018 -0.074 0.000 1.809 297 C CB -0.416 27.224 27.740 -0.166 0.000 2.639 297 C HN 0.514 nan 8.230 nan 0.000 0.672 298 S N 0.525 116.182 115.700 -0.072 0.000 2.492 298 S HA 0.238 4.708 4.470 0.000 0.000 0.218 298 S C 1.356 175.927 174.600 -0.048 0.000 1.016 298 S CA 0.404 58.562 58.200 -0.070 0.000 0.916 298 S CB -0.016 63.146 63.200 -0.063 0.000 0.791 298 S HN 0.598 nan 8.310 nan 0.000 0.513 299 L N 0.707 121.921 121.223 -0.015 0.000 2.558 299 L HA 0.202 4.543 4.340 0.000 0.000 0.225 299 L C 1.311 178.273 176.870 0.153 0.000 1.128 299 L CA 0.380 55.243 54.840 0.038 0.000 0.868 299 L CB 0.005 42.089 42.059 0.041 0.000 1.006 299 L HN 0.168 nan 8.230 nan 0.000 0.454 300 V N -1.918 118.038 119.914 0.071 0.000 3.635 300 V HA 0.057 4.177 4.120 0.000 0.000 0.266 300 V C 0.911 177.030 176.094 0.042 0.000 1.316 300 V CA 0.451 62.782 62.300 0.052 0.000 1.060 300 V CB 0.944 32.755 31.823 -0.019 0.000 0.820 300 V HN 0.212 nan 8.190 nan 0.000 0.447 301 T N 1.685 116.255 114.554 0.026 0.000 2.779 301 T HA 0.145 4.495 4.350 0.000 0.000 0.296 301 T C -0.084 174.650 174.700 0.056 0.000 0.938 301 T CA 0.095 62.202 62.100 0.011 0.000 1.119 301 T CB 0.158 69.009 68.868 -0.028 0.000 0.891 301 T HN 0.399 nan 8.240 nan 0.000 0.526 302 D N 2.211 122.642 120.400 0.052 0.000 2.802 302 D HA -0.207 4.434 4.640 0.000 0.000 0.229 302 D C -0.696 175.720 176.300 0.194 0.000 1.203 302 D CA 1.121 55.166 54.000 0.075 0.000 0.712 302 D CB -0.945 39.881 40.800 0.044 0.000 0.973 302 D HN 0.543 nan 8.370 nan 0.000 0.407 303 F N -0.647 119.279 119.950 -0.040 0.000 3.704 303 F HA 0.241 4.768 4.527 0.000 0.000 0.427 303 F C -2.409 173.366 175.800 -0.042 0.000 1.015 303 F CA -1.416 56.561 58.000 -0.038 0.000 1.517 303 F CB 1.020 39.998 39.000 -0.038 0.000 2.598 303 F HN -0.215 nan 8.300 nan 0.000 0.788 304 P HA -0.159 nan 4.420 nan 0.000 0.226 304 P C 1.516 178.582 177.300 -0.391 0.000 1.146 304 P CA 1.090 64.031 63.100 -0.266 0.000 0.773 304 P CB 0.161 31.750 31.700 -0.186 0.000 0.772 305 Q N -0.488 118.836 119.800 -0.792 0.000 2.224 305 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 305 Q C 1.937 177.741 176.000 -0.327 0.000 0.970 305 Q CA 1.677 57.100 55.803 -0.634 0.000 0.865 305 Q CB -0.613 27.577 28.738 -0.912 0.000 0.922 305 Q HN 0.222 nan 8.270 nan 0.000 0.445 306 G N -0.186 108.473 108.800 -0.236 0.000 2.417 306 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 306 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 306 G C 1.384 176.259 174.900 -0.042 0.000 1.187 306 G CA 0.668 45.785 45.100 0.027 0.000 0.804 306 G HN 0.265 nan 8.290 nan 0.000 0.534 307 V N 1.599 121.463 119.914 -0.083 0.000 2.527 307 V HA -0.214 3.906 4.120 0.000 0.000 0.255 307 V C 3.384 179.416 176.094 -0.104 0.000 1.081 307 V CA 2.775 65.004 62.300 -0.119 0.000 1.092 307 V CB -1.296 30.449 31.823 -0.129 0.000 0.673 307 V HN 0.581 nan 8.190 nan 0.000 0.470 308 R N -0.028 120.419 120.500 -0.089 0.000 2.052 308 R HA -0.084 4.256 4.340 0.000 0.000 0.226 308 R C 2.146 178.435 176.300 -0.018 0.000 1.145 308 R CA 1.380 57.447 56.100 -0.055 0.000 0.952 308 R CB -1.082 29.173 30.300 -0.075 0.000 0.847 308 R HN 0.539 nan 8.270 nan 0.000 0.431 309 E N 0.243 120.432 120.200 -0.018 0.000 2.219 309 E HA -0.154 4.196 4.350 0.000 0.000 0.198 309 E C 2.021 178.643 176.600 0.038 0.000 0.998 309 E CA 1.608 58.015 56.400 0.012 0.000 0.818 309 E CB -0.520 29.191 29.700 0.018 0.000 0.741 309 E HN 0.660 nan 8.360 nan 0.000 0.477 310 C N -0.430 118.887 119.300 0.030 0.000 2.634 310 C HA 0.100 4.561 4.460 0.000 0.000 0.268 310 C C 2.735 177.840 174.990 0.192 0.000 1.322 310 C CA 0.571 59.635 59.018 0.077 0.000 1.737 310 C CB -0.867 26.866 27.740 -0.010 0.000 1.976 310 C HN 0.463 nan 8.230 nan 0.000 0.547 311 R N 0.953 121.530 120.500 0.128 0.000 2.236 311 R HA 0.036 4.376 4.340 0.000 0.000 0.208 311 R C 0.780 177.199 176.300 0.198 0.000 1.036 311 R CA 0.667 56.919 56.100 0.254 0.000 1.001 311 R CB -0.747 29.625 30.300 0.120 0.000 0.896 311 R HN 0.578 nan 8.270 nan 0.000 0.464 312 E N 1.285 121.558 120.200 0.122 0.000 2.752 312 E HA -0.037 4.313 4.350 0.000 0.000 0.241 312 E C -1.650 174.993 176.600 0.070 0.000 1.016 312 E CA -1.271 55.175 56.400 0.077 0.000 0.952 312 E CB 1.066 30.800 29.700 0.057 0.000 0.921 312 E HN 0.224 nan 8.360 nan 0.000 0.515 313 P HA -0.198 nan 4.420 nan 0.000 0.218 313 P C 1.261 178.562 177.300 0.002 0.000 1.146 313 P CA 1.115 64.221 63.100 0.011 0.000 0.813 313 P CB 0.301 32.004 31.700 0.006 0.000 0.778 314 E N -0.531 119.677 120.200 0.014 0.000 2.110 314 E HA -0.175 4.175 4.350 0.000 0.000 0.193 314 E C 1.549 178.157 176.600 0.012 0.000 0.988 314 E CA 0.857 57.263 56.400 0.011 0.000 0.804 314 E CB -0.422 29.287 29.700 0.015 0.000 0.745 314 E HN 0.060 nan 8.360 nan 0.000 0.458 315 L N 0.068 121.307 121.223 0.027 0.000 2.191 315 L HA 0.011 4.351 4.340 0.000 0.000 0.212 315 L C 1.806 178.686 176.870 0.016 0.000 1.103 315 L CA 1.504 56.365 54.840 0.034 0.000 0.769 315 L CB -0.740 41.360 42.059 0.067 0.000 0.908 315 L HN 0.359 nan 8.230 nan 0.000 0.438 316 G N -0.798 107.995 108.800 -0.012 0.000 2.258 316 G HA2 -0.356 3.604 3.960 0.000 0.000 0.274 316 G HA3 -0.356 3.604 3.960 0.000 0.000 0.274 316 G C 1.091 175.957 174.900 -0.058 0.000 1.021 316 G CA 0.661 45.730 45.100 -0.052 0.000 0.798 316 G HN 0.347 nan 8.290 nan 0.000 0.507 317 L N 0.214 121.426 121.223 -0.018 0.000 1.971 317 L HA 0.078 4.418 4.340 0.000 0.000 0.215 317 L C 3.046 179.888 176.870 -0.046 0.000 1.072 317 L CA 3.724 58.600 54.840 0.060 0.000 0.758 317 L CB -1.057 41.173 42.059 0.286 0.000 0.889 317 L HN 0.708 nan 8.230 nan 0.000 0.433 318 E N -0.488 119.432 120.200 -0.467 0.000 2.086 318 E HA -0.351 3.999 4.350 0.000 0.000 0.205 318 E C 2.114 178.588 176.600 -0.210 0.000 1.027 318 E CA 2.743 58.771 56.400 -0.621 0.000 0.830 318 E CB -1.664 27.335 29.700 -1.169 0.000 0.751 318 E HN 0.719 nan 8.360 nan 0.000 0.456 319 E N -0.112 119.983 120.200 -0.175 0.000 2.085 319 E HA 0.034 4.384 4.350 0.000 0.000 0.194 319 E C 2.209 178.825 176.600 0.027 0.000 0.994 319 E CA 1.526 57.891 56.400 -0.058 0.000 0.801 319 E CB -0.730 28.942 29.700 -0.046 0.000 0.743 319 E HN 0.501 nan 8.360 nan 0.000 0.453 320 L N 0.037 121.267 121.223 0.012 0.000 1.988 320 L HA -0.003 4.337 4.340 0.000 0.000 0.207 320 L C 2.700 179.614 176.870 0.073 0.000 1.071 320 L CA 1.715 56.577 54.840 0.037 0.000 0.744 320 L CB -0.365 41.703 42.059 0.015 0.000 0.893 320 L HN 0.433 nan 8.230 nan 0.000 0.433 321 L N -0.755 120.515 121.223 0.079 0.000 2.013 321 L HA -0.282 4.058 4.340 0.000 0.000 0.212 321 L C 2.759 179.683 176.870 0.090 0.000 1.073 321 L CA 1.848 56.750 54.840 0.103 0.000 0.753 321 L CB -0.719 41.439 42.059 0.165 0.000 0.890 321 L HN 0.294 nan 8.230 nan 0.000 0.432 322 R N -1.347 119.199 120.500 0.076 0.000 2.189 322 R HA -0.168 4.172 4.340 0.000 0.000 0.223 322 R C 2.489 178.816 176.300 0.045 0.000 1.092 322 R CA 0.779 56.908 56.100 0.049 0.000 0.989 322 R CB -0.150 30.161 30.300 0.018 0.000 0.876 322 R HN 0.407 nan 8.270 nan 0.000 0.457 323 H N 0.255 119.313 119.070 -0.020 0.000 2.307 323 H HA -0.062 4.494 4.556 0.000 0.000 0.303 323 H C 1.907 177.206 175.328 -0.047 0.000 1.073 323 H CA 1.742 57.771 56.048 -0.032 0.000 1.338 323 H CB 0.185 29.927 29.762 -0.034 0.000 1.389 323 H HN 0.011 nan 8.280 nan 0.000 0.503 324 R N 0.425 121.006 120.500 0.135 0.000 2.120 324 R HA -0.081 4.259 4.340 0.000 0.000 0.234 324 R C 2.613 178.904 176.300 -0.015 0.000 1.123 324 R CA 1.212 57.313 56.100 0.002 0.000 0.975 324 R CB -1.448 28.827 30.300 -0.042 0.000 0.866 324 R HN 0.298 nan 8.270 nan 0.000 0.446 325 C N 0.503 119.815 119.300 0.021 0.000 2.413 325 C HA -0.054 4.406 4.460 0.000 0.000 0.292 325 C C 2.011 177.004 174.990 0.005 0.000 1.435 325 C CA 0.966 59.995 59.018 0.018 0.000 1.791 325 C CB -0.832 26.928 27.740 0.033 0.000 1.784 325 C HN 0.585 nan 8.230 nan 0.000 0.548 326 Q N -1.221 118.578 119.800 -0.002 0.000 2.387 326 Q HA 0.023 4.363 4.340 0.000 0.000 0.208 326 Q C 2.088 178.093 176.000 0.008 0.000 0.935 326 Q CA 0.442 56.237 55.803 -0.013 0.000 0.891 326 Q CB -0.382 28.326 28.738 -0.051 0.000 1.007 326 Q HN 0.492 nan 8.270 nan 0.000 0.548 327 L N 1.587 122.812 121.223 0.004 0.000 1.997 327 L HA -0.174 4.166 4.340 0.000 0.000 0.216 327 L C 0.841 177.754 176.870 0.072 0.000 1.074 327 L CA 1.735 56.567 54.840 -0.013 0.000 0.763 327 L CB -0.470 41.494 42.059 -0.157 0.000 0.890 327 L HN 0.262 nan 8.230 nan 0.000 0.434 328 L N -1.630 119.603 121.223 0.016 0.000 2.719 328 L HA 0.369 4.709 4.340 0.000 0.000 0.236 328 L C 0.980 177.951 176.870 0.168 0.000 1.285 328 L CA 0.126 55.082 54.840 0.194 0.000 1.222 328 L CB -0.498 41.580 42.059 0.031 0.000 1.493 328 L HN 0.175 nan 8.230 nan 0.000 0.415 329 Q N 1.093 120.949 119.800 0.095 0.000 2.010 329 Q HA 0.001 4.341 4.340 0.000 0.000 0.215 329 Q C 1.670 177.626 176.000 -0.074 0.000 0.984 329 Q CA 1.126 56.924 55.803 -0.009 0.000 0.853 329 Q CB -0.493 28.218 28.738 -0.046 0.000 0.922 329 Q HN 0.820 nan 8.270 nan 0.000 0.478 330 Q N 1.619 121.286 119.800 -0.222 0.000 2.561 330 Q HA -0.118 4.222 4.340 0.000 0.000 0.217 330 Q C -0.656 175.205 176.000 -0.231 0.000 0.980 330 Q CA 0.743 56.410 55.803 -0.227 0.000 0.927 330 Q CB -0.183 28.407 28.738 -0.246 0.000 0.980 330 Q HN 0.330 nan 8.270 nan 0.000 0.525 331 H N 1.696 120.793 119.070 0.044 0.000 2.668 331 H HA 0.153 4.709 4.556 0.000 0.000 0.303 331 H C 0.502 175.821 175.328 -0.015 0.000 1.074 331 H CA 0.033 56.097 56.048 0.028 0.000 1.406 331 H CB 1.050 30.913 29.762 0.169 0.000 1.442 331 H HN 0.380 nan 8.280 nan 0.000 0.482 332 E N 2.478 122.696 120.200 0.030 0.000 2.076 332 E HA -0.132 4.218 4.350 0.000 0.000 0.190 332 E C 1.523 178.064 176.600 -0.099 0.000 0.979 332 E CA 0.467 56.852 56.400 -0.025 0.000 0.807 332 E CB 0.204 29.882 29.700 -0.037 0.000 0.761 332 E HN 0.644 nan 8.360 nan 0.000 0.454 333 E N 1.024 121.076 120.200 -0.247 0.000 2.394 333 E HA -0.225 4.125 4.350 0.000 0.000 0.202 333 E C 0.550 176.880 176.600 -0.450 0.000 1.029 333 E CA 1.207 57.353 56.400 -0.423 0.000 0.855 333 E CB -0.396 28.915 29.700 -0.648 0.000 0.770 333 E HN 0.590 nan 8.360 nan 0.000 0.527 334 Y N 0.165 120.473 120.300 0.013 0.000 2.706 334 Y HA 0.254 4.804 4.550 0.000 0.000 0.255 334 Y C 2.051 177.930 175.900 -0.035 0.000 1.163 334 Y CA -0.654 57.444 58.100 -0.003 0.000 1.174 334 Y CB 0.501 38.997 38.460 0.061 0.000 1.200 334 Y HN -0.102 nan 8.280 nan 0.000 0.544 335 Q N 1.026 120.854 119.800 0.047 0.000 1.985 335 Q HA -0.250 4.090 4.340 0.000 0.000 0.207 335 Q C 1.459 177.420 176.000 -0.066 0.000 0.996 335 Q CA 2.302 58.109 55.803 0.007 0.000 0.851 335 Q CB 0.005 28.739 28.738 -0.008 0.000 0.921 335 Q HN 0.548 nan 8.270 nan 0.000 0.418 336 E N 0.549 120.673 120.200 -0.126 0.000 2.147 336 E HA -0.251 4.099 4.350 0.000 0.000 0.199 336 E C 1.794 177.997 176.600 -0.662 0.000 1.005 336 E CA 1.424 57.622 56.400 -0.337 0.000 0.810 336 E CB -0.055 29.483 29.700 -0.270 0.000 0.736 336 E HN 0.331 nan 8.360 nan 0.000 0.460 337 E N -0.010 119.983 120.200 -0.345 0.000 2.072 337 E HA -0.171 4.179 4.350 0.000 0.000 0.190 337 E C 1.997 178.526 176.600 -0.118 0.000 0.982 337 E CA 0.548 56.792 56.400 -0.260 0.000 0.803 337 E CB -0.003 29.681 29.700 -0.027 0.000 0.755 337 E HN 0.143 nan 8.360 nan 0.000 0.453 338 L N 1.786 122.987 121.223 -0.035 0.000 2.079 338 L HA -0.198 4.142 4.340 0.000 0.000 0.210 338 L C 1.757 178.658 176.870 0.051 0.000 1.081 338 L CA 1.882 56.737 54.840 0.024 0.000 0.752 338 L CB -0.359 41.727 42.059 0.045 0.000 0.896 338 L HN 0.116 nan 8.230 nan 0.000 0.433 339 E N -0.934 119.285 120.200 0.032 0.000 2.077 339 E HA -0.221 4.130 4.350 0.000 0.000 0.193 339 E C 2.154 178.971 176.600 0.362 0.000 0.989 339 E CA 1.690 58.188 56.400 0.163 0.000 0.800 339 E CB -0.320 29.491 29.700 0.185 0.000 0.746 339 E HN 0.610 nan 8.360 nan 0.000 0.452 340 F N 0.024 120.012 119.950 0.064 0.000 2.293 340 F HA -0.143 4.384 4.527 0.000 0.000 0.297 340 F C 2.802 178.635 175.800 0.056 0.000 1.089 340 F CA -0.109 57.927 58.000 0.060 0.000 1.377 340 F CB -0.314 38.727 39.000 0.069 0.000 1.051 340 F HN 0.236 nan 8.300 nan 0.000 0.511 341 C N 1.375 120.819 119.300 0.239 0.000 2.413 341 C HA -0.187 4.273 4.460 0.000 0.000 0.277 341 C C 2.385 177.456 174.990 0.136 0.000 1.265 341 C CA 1.635 60.744 59.018 0.152 0.000 1.752 341 C CB -0.987 26.810 27.740 0.094 0.000 1.998 341 C HN 0.459 nan 8.230 nan 0.000 0.489 342 E N 0.077 120.356 120.200 0.132 0.000 2.318 342 E HA 0.013 4.363 4.350 0.000 0.000 0.193 342 E C 2.526 179.184 176.600 0.098 0.000 0.998 342 E CA 0.954 57.417 56.400 0.106 0.000 0.859 342 E CB -0.059 29.694 29.700 0.089 0.000 0.812 342 E HN 0.752 nan 8.360 nan 0.000 0.492 343 K N 1.209 121.680 120.400 0.118 0.000 2.147 343 K HA -0.080 4.240 4.320 0.000 0.000 0.205 343 K C 1.845 178.466 176.600 0.035 0.000 1.049 343 K CA 0.957 57.289 56.287 0.074 0.000 0.936 343 K CB -0.830 31.711 32.500 0.068 0.000 0.722 343 K HN 0.054 nan 8.250 nan 0.000 0.446 344 L N -0.216 121.038 121.223 0.051 0.000 2.131 344 L HA 0.078 4.418 4.340 0.000 0.000 0.206 344 L C 2.519 179.380 176.870 -0.016 0.000 1.087 344 L CA 0.539 55.381 54.840 0.004 0.000 0.767 344 L CB -0.130 41.956 42.059 0.046 0.000 0.917 344 L HN 0.236 nan 8.230 nan 0.000 0.441 345 L N -0.383 120.887 121.223 0.077 0.000 2.376 345 L HA -0.143 4.198 4.340 0.000 0.000 0.219 345 L C 2.516 179.427 176.870 0.067 0.000 1.133 345 L CA 0.708 55.629 54.840 0.135 0.000 0.816 345 L CB -0.281 41.873 42.059 0.158 0.000 0.933 345 L HN 0.407 nan 8.230 nan 0.000 0.449 346 Q N 0.281 120.098 119.800 0.028 0.000 2.204 346 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 346 Q C 1.472 177.459 176.000 -0.022 0.000 0.946 346 Q CA 1.617 57.428 55.803 0.015 0.000 0.859 346 Q CB 0.333 29.084 28.738 0.021 0.000 0.946 346 Q HN 0.425 nan 8.270 nan 0.000 0.474 347 T N -3.298 111.221 114.554 -0.058 0.000 3.248 347 T HA 0.342 4.692 4.350 0.000 0.000 0.271 347 T C 0.745 175.340 174.700 -0.174 0.000 1.005 347 T CA -0.445 61.603 62.100 -0.086 0.000 0.902 347 T CB 0.316 69.147 68.868 -0.062 0.000 1.102 347 T HN 0.276 nan 8.240 nan 0.000 0.548 348 C N -0.358 118.772 119.300 -0.284 0.000 3.003 348 C HA 0.493 4.953 4.460 0.000 0.000 0.499 348 C C -0.560 174.028 174.990 -0.671 0.000 1.327 348 C CA -0.533 58.119 59.018 -0.611 0.000 2.544 348 C CB 0.173 27.317 27.740 -0.994 0.000 3.143 348 C HN 0.636 nan 8.230 nan 0.000 0.510 349 F N 2.097 122.055 119.950 0.013 0.000 2.443 349 F HA 0.558 5.085 4.527 0.000 0.000 0.369 349 F C 0.261 176.068 175.800 0.011 0.000 1.090 349 F CA -0.155 57.852 58.000 0.011 0.000 1.129 349 F CB 0.918 39.926 39.000 0.014 0.000 1.367 349 F HN 0.020 nan 8.300 nan 0.000 0.465 350 S N 0.000 115.777 115.700 0.129 0.000 2.498 350 S HA 0.000 4.470 4.470 0.000 0.000 0.327 350 S CA 0.000 58.248 58.200 0.079 0.000 1.107 350 S CB 0.000 63.222 63.200 0.037 0.000 0.593 350 S HN 0.000 nan 8.310 nan 0.000 0.517