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 2r5s_1_A DATA FIRST_RESID 114 DATA SEQUENCE DEQLLKQVSE LLQQGEHAQA LNVIQTLSDE LQSRGDVKLA KADCLLETKQ DATA SEQUENCE FELAQELLAT IPLEYQDNSY KSLIAKLELH QQAAESPELK RLEQELAANP DATA SEQUENCE DNFELACELA VQYNQVGRDE EALELLWNIL KVNLGAQDGE VKKTFXDILS DATA SEQUENCE ALGQGNAIAS KYRRQLYSIL Y 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 114 D HA 0.000 nan 4.640 nan 0.000 0.175 114 D C 0.000 176.299 176.300 -0.002 0.000 2.045 114 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 114 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 115 E N 0.945 121.145 120.200 -0.001 0.000 2.086 115 E HA -0.303 4.047 4.350 -0.001 0.000 0.200 115 E C 1.680 178.280 176.600 -0.000 0.000 1.012 115 E CA 1.801 58.201 56.400 0.001 0.000 0.812 115 E CB 0.198 29.899 29.700 0.001 0.000 0.743 115 E HN 0.057 nan 8.360 nan 0.000 0.453 116 Q N 0.189 119.988 119.800 -0.002 0.000 2.089 116 Q HA 0.066 4.405 4.340 -0.001 0.000 0.195 116 Q C 2.329 178.327 176.000 -0.004 0.000 0.963 116 Q CA 0.908 56.709 55.803 -0.003 0.000 0.834 116 Q CB -0.138 28.598 28.738 -0.003 0.000 0.906 116 Q HN 0.347 nan 8.270 nan 0.000 0.452 117 L N 0.098 121.318 121.223 -0.005 0.000 2.054 117 L HA -0.309 4.030 4.340 -0.001 0.000 0.220 117 L C 2.218 179.085 176.870 -0.006 0.000 1.081 117 L CA 1.431 56.267 54.840 -0.006 0.000 0.780 117 L CB -0.673 41.382 42.059 -0.006 0.000 0.893 117 L HN 0.335 nan 8.230 nan 0.000 0.438 118 L N -0.557 120.664 121.223 -0.004 0.000 2.127 118 L HA -0.257 4.083 4.340 -0.001 0.000 0.211 118 L C 2.620 179.489 176.870 -0.001 0.000 1.089 118 L CA 1.405 56.244 54.840 -0.002 0.000 0.757 118 L CB -0.396 41.663 42.059 0.000 0.000 0.899 118 L HN 0.299 nan 8.230 nan 0.000 0.434 119 K N -0.891 119.508 120.400 -0.002 0.000 2.228 119 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 119 K C 2.212 178.808 176.600 -0.006 0.000 1.051 119 K CA 0.434 56.720 56.287 -0.002 0.000 0.960 119 K CB 0.210 32.709 32.500 -0.002 0.000 0.743 119 K HN 0.205 nan 8.250 nan 0.000 0.458 120 Q N 0.435 120.230 119.800 -0.008 0.000 2.030 120 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 120 Q C 2.121 178.112 176.000 -0.014 0.000 0.986 120 Q CA 1.639 57.435 55.803 -0.012 0.000 0.843 120 Q CB -0.312 28.419 28.738 -0.011 0.000 0.904 120 Q HN 0.158 nan 8.270 nan 0.000 0.420 121 V N 0.611 120.519 119.914 -0.011 0.000 2.252 121 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 121 V C 2.560 178.648 176.094 -0.011 0.000 1.056 121 V CA 2.108 64.402 62.300 -0.010 0.000 1.022 121 V CB -1.008 30.813 31.823 -0.004 0.000 0.641 121 V HN 0.395 nan 8.190 nan 0.000 0.445 122 S N -0.699 114.998 115.700 -0.005 0.000 2.359 122 S HA -0.284 4.185 4.470 -0.001 0.000 0.223 122 S C 2.044 176.637 174.600 -0.011 0.000 1.039 122 S CA 2.037 60.235 58.200 -0.003 0.000 1.042 122 S CB -0.385 62.816 63.200 0.001 0.000 0.915 122 S HN 0.660 nan 8.310 nan 0.000 0.439 123 E N 0.393 120.585 120.200 -0.014 0.000 2.058 123 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 123 E C 2.139 178.718 176.600 -0.035 0.000 0.997 123 E CA 0.976 57.364 56.400 -0.020 0.000 0.801 123 E CB -0.445 29.244 29.700 -0.017 0.000 0.746 123 E HN 0.389 nan 8.360 nan 0.000 0.450 124 L N 0.604 121.802 121.223 -0.041 0.000 2.056 124 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 124 L C 2.470 179.275 176.870 -0.108 0.000 1.078 124 L CA 1.201 56.001 54.840 -0.067 0.000 0.749 124 L CB -1.071 40.954 42.059 -0.057 0.000 0.901 124 L HN 0.115 nan 8.230 nan 0.000 0.433 125 L N -1.435 119.740 121.223 -0.081 0.000 2.017 125 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 125 L C 2.621 179.445 176.870 -0.076 0.000 1.073 125 L CA 0.967 55.754 54.840 -0.088 0.000 0.745 125 L CB -0.663 41.393 42.059 -0.004 0.000 0.894 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 Q N 0.578 120.353 119.800 -0.041 0.000 2.173 126 Q HA -0.275 4.065 4.340 -0.001 0.000 0.208 126 Q C 1.874 177.848 176.000 -0.044 0.000 0.989 126 Q CA 1.917 57.703 55.803 -0.027 0.000 0.872 126 Q CB -0.102 28.625 28.738 -0.018 0.000 0.909 126 Q HN 0.650 nan 8.270 nan 0.000 0.420 127 Q N -1.698 118.057 119.800 -0.074 0.000 2.360 127 Q HA 0.216 4.556 4.340 -0.001 0.000 0.202 127 Q C 0.838 176.770 176.000 -0.114 0.000 0.915 127 Q CA 0.405 56.163 55.803 -0.074 0.000 0.943 127 Q CB 0.562 29.260 28.738 -0.067 0.000 1.064 127 Q HN 0.487 nan 8.270 nan 0.000 0.511 128 G N 2.022 110.702 108.800 -0.201 0.000 2.198 128 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 128 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 128 G C -0.090 174.525 174.900 -0.474 0.000 1.025 128 G CA 0.002 44.884 45.100 -0.364 0.000 0.769 128 G HN 0.288 nan 8.290 nan 0.000 0.507 129 E N 0.618 120.591 120.200 -0.380 0.000 2.232 129 E HA 0.159 4.509 4.350 -0.001 0.000 0.296 129 E C 1.311 177.773 176.600 -0.230 0.000 1.372 129 E CA -0.555 55.705 56.400 -0.233 0.000 1.527 129 E CB -0.203 29.423 29.700 -0.124 0.000 1.424 129 E HN 0.633 nan 8.360 nan 0.000 0.485 130 H N 0.435 119.497 119.070 -0.013 0.000 2.387 130 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 130 H C 1.785 177.100 175.328 -0.022 0.000 1.099 130 H CA 1.562 57.600 56.048 -0.016 0.000 1.315 130 H CB 0.137 29.888 29.762 -0.018 0.000 1.380 130 H HN 0.358 nan 8.280 nan 0.000 0.513 131 A N 1.141 123.999 122.820 0.064 0.000 1.898 131 A HA -0.122 4.198 4.320 -0.001 0.000 0.214 131 A C 2.429 180.014 177.584 0.002 0.000 1.183 131 A CA 0.858 52.911 52.037 0.026 0.000 0.622 131 A CB -0.328 18.678 19.000 0.011 0.000 0.824 131 A HN 0.363 nan 8.150 nan 0.000 0.444 132 Q N -0.371 119.421 119.800 -0.013 0.000 2.061 132 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 132 Q C 2.436 178.425 176.000 -0.017 0.000 0.984 132 Q CA 1.503 57.294 55.803 -0.020 0.000 0.846 132 Q CB -0.438 28.282 28.738 -0.030 0.000 0.902 132 Q HN 0.669 nan 8.270 nan 0.000 0.421 133 A N 0.864 123.672 122.820 -0.020 0.000 1.917 133 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 133 A C 2.059 179.645 177.584 0.004 0.000 1.182 133 A CA 1.343 53.375 52.037 -0.010 0.000 0.633 133 A CB -0.749 18.246 19.000 -0.009 0.000 0.819 133 A HN 0.328 nan 8.150 nan 0.000 0.448 134 L N -0.318 120.912 121.223 0.012 0.000 2.141 134 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 134 L C 2.584 179.451 176.870 -0.005 0.000 1.094 134 L CA 1.304 56.148 54.840 0.007 0.000 0.763 134 L CB -0.430 41.634 42.059 0.007 0.000 0.908 134 L HN 0.600 nan 8.230 nan 0.000 0.437 135 N N -0.031 118.664 118.700 -0.008 0.000 2.120 135 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 135 N C 1.745 177.248 175.510 -0.012 0.000 1.024 135 N CA 1.535 54.577 53.050 -0.013 0.000 0.852 135 N CB 0.205 38.684 38.487 -0.015 0.000 1.003 135 N HN 0.121 nan 8.380 nan 0.000 0.424 136 V N 1.818 121.725 119.914 -0.011 0.000 2.427 136 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 136 V C 2.489 178.577 176.094 -0.010 0.000 1.051 136 V CA 0.784 63.077 62.300 -0.011 0.000 1.048 136 V CB -0.377 31.439 31.823 -0.012 0.000 0.666 136 V HN 0.297 nan 8.190 nan 0.000 0.456 137 I N 1.384 121.948 120.570 -0.009 0.000 2.163 137 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 137 I C 2.627 178.737 176.117 -0.012 0.000 1.085 137 I CA 2.098 63.392 61.300 -0.009 0.000 1.347 137 I CB -1.394 36.601 38.000 -0.007 0.000 1.044 137 I HN 0.570 nan 8.210 nan 0.000 0.408 138 Q N 0.365 120.157 119.800 -0.012 0.000 2.488 138 Q HA -0.102 4.238 4.340 -0.001 0.000 0.211 138 Q C 1.629 177.621 176.000 -0.013 0.000 0.967 138 Q CA 1.506 57.301 55.803 -0.014 0.000 0.926 138 Q CB -0.984 27.744 28.738 -0.015 0.000 0.992 138 Q HN 0.592 nan 8.270 nan 0.000 0.506 139 T N -2.072 112.474 114.554 -0.013 0.000 3.065 139 T HA 0.214 4.564 4.350 -0.001 0.000 0.252 139 T C 0.551 175.245 174.700 -0.011 0.000 1.099 139 T CA -0.381 61.712 62.100 -0.012 0.000 1.063 139 T CB -0.202 68.659 68.868 -0.012 0.000 0.948 139 T HN 0.200 nan 8.240 nan 0.000 0.506 140 L N 3.055 124.272 121.223 -0.011 0.000 2.476 140 L HA 0.312 4.652 4.340 -0.001 0.000 0.264 140 L C 1.129 177.993 176.870 -0.010 0.000 1.224 140 L CA -0.788 54.046 54.840 -0.010 0.000 0.821 140 L CB 0.045 42.097 42.059 -0.011 0.000 1.101 140 L HN 0.260 nan 8.230 nan 0.000 0.488 141 S N -0.555 115.139 115.700 -0.009 0.000 2.560 141 S HA -0.047 4.423 4.470 -0.001 0.000 0.276 141 S C 0.491 175.085 174.600 -0.010 0.000 1.350 141 S CA -0.552 57.643 58.200 -0.008 0.000 1.024 141 S CB 0.567 63.764 63.200 -0.006 0.000 0.864 141 S HN 0.592 nan 8.310 nan 0.000 0.536 142 D N 1.672 122.066 120.400 -0.010 0.000 2.097 142 D HA -0.079 4.561 4.640 -0.001 0.000 0.197 142 D C 1.830 178.123 176.300 -0.012 0.000 0.984 142 D CA 1.549 55.543 54.000 -0.011 0.000 0.826 142 D CB -0.546 40.248 40.800 -0.009 0.000 0.973 142 D HN 0.757 nan 8.370 nan 0.000 0.460 143 E N 0.712 120.907 120.200 -0.008 0.000 2.068 143 E HA -0.215 4.135 4.350 -0.001 0.000 0.207 143 E C 1.991 178.584 176.600 -0.011 0.000 1.032 143 E CA 0.848 57.244 56.400 -0.007 0.000 0.839 143 E CB -0.339 29.359 29.700 -0.003 0.000 0.758 143 E HN 0.126 nan 8.360 nan 0.000 0.457 144 L N 0.879 122.095 121.223 -0.012 0.000 2.109 144 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 144 L C 1.995 178.850 176.870 -0.025 0.000 1.086 144 L CA 1.670 56.501 54.840 -0.015 0.000 0.760 144 L CB -0.389 41.664 42.059 -0.010 0.000 0.910 144 L HN 0.124 nan 8.230 nan 0.000 0.437 145 Q N -0.891 118.895 119.800 -0.023 0.000 2.197 145 Q HA -0.211 4.129 4.340 -0.001 0.000 0.207 145 Q C 1.960 177.936 176.000 -0.040 0.000 0.984 145 Q CA 1.897 57.684 55.803 -0.028 0.000 0.869 145 Q CB -0.265 28.460 28.738 -0.021 0.000 0.906 145 Q HN 0.717 nan 8.270 nan 0.000 0.426 146 S N -0.610 115.066 115.700 -0.039 0.000 2.556 146 S HA 0.098 4.567 4.470 -0.001 0.000 0.216 146 S C 0.542 175.095 174.600 -0.079 0.000 0.970 146 S CA -0.507 57.664 58.200 -0.049 0.000 0.912 146 S CB 0.224 63.407 63.200 -0.028 0.000 0.790 146 S HN 0.124 nan 8.310 nan 0.000 0.504 147 R N 0.558 121.008 120.500 -0.083 0.000 2.570 147 R HA 0.235 4.575 4.340 -0.001 0.000 0.277 147 R C 1.603 177.724 176.300 -0.299 0.000 1.039 147 R CA 0.593 56.619 56.100 -0.123 0.000 1.065 147 R CB 0.159 30.417 30.300 -0.069 0.000 0.964 147 R HN 0.411 nan 8.270 nan 0.000 0.428 148 G N 2.451 110.866 108.800 -0.642 0.000 2.471 148 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 148 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 148 G C 0.790 175.143 174.900 -0.912 0.000 1.125 148 G CA 0.783 45.197 45.100 -1.144 0.000 0.775 148 G HN 0.833 nan 8.290 nan 0.000 0.548 149 D N 0.464 120.500 120.400 -0.607 0.000 2.249 149 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 149 D C 2.318 178.546 176.300 -0.120 0.000 0.962 149 D CA 0.362 54.238 54.000 -0.207 0.000 0.860 149 D CB -0.530 40.262 40.800 -0.014 0.000 0.955 149 D HN 0.231 nan 8.370 nan 0.000 0.505 150 V N 0.850 120.686 119.914 -0.130 0.000 2.407 150 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 150 V C 2.510 178.565 176.094 -0.065 0.000 1.041 150 V CA 1.377 63.634 62.300 -0.071 0.000 1.040 150 V CB -0.496 31.293 31.823 -0.056 0.000 0.671 150 V HN 0.115 nan 8.190 nan 0.000 0.455 151 K N -0.194 120.145 120.400 -0.101 0.000 2.044 151 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 151 K C 2.075 178.658 176.600 -0.029 0.000 1.049 151 K CA 1.421 57.667 56.287 -0.069 0.000 0.927 151 K CB -0.382 32.059 32.500 -0.097 0.000 0.713 151 K HN 0.202 nan 8.250 nan 0.000 0.443 152 L N 0.871 122.074 121.223 -0.034 0.000 1.970 152 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 152 L C 2.551 179.439 176.870 0.030 0.000 1.071 152 L CA 1.992 56.850 54.840 0.030 0.000 0.751 152 L CB -1.721 40.368 42.059 0.051 0.000 0.889 152 L HN 0.211 nan 8.230 nan 0.000 0.432 153 A N -0.141 122.691 122.820 0.020 0.000 1.906 153 A HA -0.391 3.929 4.320 -0.001 0.000 0.222 153 A C 2.484 180.089 177.584 0.034 0.000 1.282 153 A CA 2.922 54.977 52.037 0.031 0.000 0.675 153 A CB -0.808 18.201 19.000 0.016 0.000 0.838 153 A HN 0.484 nan 8.150 nan 0.000 0.469 154 K N -0.757 119.653 120.400 0.016 0.000 2.057 154 K HA -0.006 4.313 4.320 -0.001 0.000 0.206 154 K C 2.180 178.790 176.600 0.017 0.000 1.050 154 K CA 1.298 57.593 56.287 0.014 0.000 0.935 154 K CB -0.379 32.120 32.500 -0.001 0.000 0.715 154 K HN 0.400 nan 8.250 nan 0.000 0.439 155 A N 1.436 124.269 122.820 0.021 0.000 1.883 155 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 155 A C 1.914 179.511 177.584 0.020 0.000 1.186 155 A CA 2.158 54.211 52.037 0.026 0.000 0.624 155 A CB -0.905 18.120 19.000 0.042 0.000 0.822 155 A HN 0.569 nan 8.150 nan 0.000 0.444 156 D N -0.725 119.690 120.400 0.025 0.000 2.144 156 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 156 D C 1.827 178.106 176.300 -0.036 0.000 0.984 156 D CA 1.567 55.574 54.000 0.011 0.000 0.834 156 D CB -0.455 40.374 40.800 0.047 0.000 0.955 156 D HN 0.402 nan 8.370 nan 0.000 0.465 157 C N -0.266 119.043 119.300 0.015 0.000 2.457 157 C HA 0.056 4.515 4.460 -0.001 0.000 0.278 157 C C 2.860 177.816 174.990 -0.058 0.000 1.309 157 C CA 0.032 59.061 59.018 0.019 0.000 1.735 157 C CB -1.072 26.723 27.740 0.091 0.000 1.992 157 C HN 0.411 nan 8.230 nan 0.000 0.493 158 L N -0.008 121.192 121.223 -0.039 0.000 2.046 158 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 158 L C 2.494 179.302 176.870 -0.103 0.000 1.077 158 L CA 1.221 56.024 54.840 -0.061 0.000 0.747 158 L CB -0.636 41.406 42.059 -0.028 0.000 0.896 158 L HN 0.295 nan 8.230 nan 0.000 0.432 159 L N -0.448 120.748 121.223 -0.045 0.000 2.093 159 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 159 L C 2.572 179.387 176.870 -0.093 0.000 1.085 159 L CA 1.459 56.312 54.840 0.022 0.000 0.755 159 L CB -0.343 41.776 42.059 0.099 0.000 0.904 159 L HN 0.171 nan 8.230 nan 0.000 0.435 160 E N -0.995 119.071 120.200 -0.223 0.000 2.347 160 E HA -0.105 4.245 4.350 -0.001 0.000 0.196 160 E C 1.819 178.267 176.600 -0.254 0.000 1.008 160 E CA 1.319 57.511 56.400 -0.347 0.000 0.852 160 E CB -0.259 28.844 29.700 -0.996 0.000 0.783 160 E HN 0.623 nan 8.360 nan 0.000 0.505 161 T N -2.240 112.181 114.554 -0.223 0.000 3.105 161 T HA 0.194 4.543 4.350 -0.001 0.000 0.253 161 T C 0.523 175.049 174.700 -0.290 0.000 1.047 161 T CA -0.341 61.649 62.100 -0.183 0.000 0.944 161 T CB 0.079 68.879 68.868 -0.113 0.000 1.016 161 T HN 0.017 nan 8.240 nan 0.000 0.544 162 K N 0.872 120.996 120.400 -0.460 0.000 3.338 162 K HA -0.145 4.175 4.320 -0.001 0.000 0.292 162 K C -0.583 175.447 176.600 -0.949 0.000 1.268 162 K CA 0.497 56.233 56.287 -0.918 0.000 0.853 162 K CB -1.963 30.169 32.500 -0.614 0.000 1.342 162 K HN 0.601 nan 8.250 nan 0.000 0.501 163 Q N 0.319 119.764 119.800 -0.591 0.000 2.901 163 Q HA 0.193 4.533 4.340 -0.001 0.000 0.265 163 Q C 0.359 176.230 176.000 -0.214 0.000 1.263 163 Q CA -0.369 55.225 55.803 -0.347 0.000 1.088 163 Q CB 0.076 28.702 28.738 -0.187 0.000 1.339 163 Q HN 0.132 nan 8.270 nan 0.000 0.546 164 F N 0.557 120.460 119.950 -0.078 0.000 2.259 164 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 164 F C 2.215 177.992 175.800 -0.038 0.000 1.088 164 F CA 0.864 58.827 58.000 -0.061 0.000 1.358 164 F CB -0.029 38.935 39.000 -0.060 0.000 1.040 164 F HN 0.407 nan 8.300 nan 0.000 0.505 165 E N 0.822 121.098 120.200 0.126 0.000 2.015 165 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 165 E C 2.242 178.864 176.600 0.037 0.000 0.991 165 E CA 1.135 57.573 56.400 0.064 0.000 0.802 165 E CB -0.411 29.307 29.700 0.031 0.000 0.759 165 E HN 0.311 nan 8.360 nan 0.000 0.447 166 L N 0.322 121.552 121.223 0.011 0.000 2.021 166 L HA -0.293 4.047 4.340 -0.001 0.000 0.215 166 L C 2.604 179.486 176.870 0.021 0.000 1.074 166 L CA 1.403 56.245 54.840 0.004 0.000 0.760 166 L CB -0.743 41.305 42.059 -0.019 0.000 0.889 166 L HN 0.291 nan 8.230 nan 0.000 0.433 167 A N -0.715 122.128 122.820 0.038 0.000 1.908 167 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 167 A C 2.293 179.908 177.584 0.052 0.000 1.181 167 A CA 1.993 54.062 52.037 0.053 0.000 0.627 167 A CB -0.626 18.431 19.000 0.096 0.000 0.818 167 A HN 0.544 nan 8.150 nan 0.000 0.445 168 Q N -0.540 119.295 119.800 0.058 0.000 2.119 168 Q HA -0.205 4.134 4.340 -0.001 0.000 0.201 168 Q C 2.082 178.105 176.000 0.039 0.000 0.972 168 Q CA 1.711 57.538 55.803 0.041 0.000 0.847 168 Q CB -0.186 28.575 28.738 0.039 0.000 0.903 168 Q HN 0.820 nan 8.270 nan 0.000 0.433 169 E N 0.085 120.306 120.200 0.035 0.000 2.107 169 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 169 E C 2.148 178.768 176.600 0.033 0.000 0.982 169 E CA 0.602 57.020 56.400 0.030 0.000 0.809 169 E CB -0.033 29.679 29.700 0.021 0.000 0.756 169 E HN 0.331 nan 8.360 nan 0.000 0.459 170 L N 1.369 122.612 121.223 0.032 0.000 1.994 170 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 170 L C 2.373 179.279 176.870 0.060 0.000 1.071 170 L CA 1.590 56.450 54.840 0.034 0.000 0.745 170 L CB -0.663 41.412 42.059 0.026 0.000 0.892 170 L HN 0.209 nan 8.230 nan 0.000 0.431 171 L N -0.358 120.911 121.223 0.076 0.000 2.197 171 L HA -0.240 4.100 4.340 -0.001 0.000 0.215 171 L C 2.430 179.411 176.870 0.185 0.000 1.095 171 L CA 1.109 56.035 54.840 0.143 0.000 0.764 171 L CB -0.888 41.221 42.059 0.082 0.000 0.897 171 L HN 0.431 nan 8.230 nan 0.000 0.436 172 A N -0.691 122.195 122.820 0.110 0.000 2.206 172 A HA -0.081 4.239 4.320 -0.001 0.000 0.211 172 A C 2.077 179.705 177.584 0.072 0.000 1.158 172 A CA 1.407 53.501 52.037 0.095 0.000 0.761 172 A CB -0.562 18.474 19.000 0.060 0.000 0.801 172 A HN 0.482 nan 8.150 nan 0.000 0.473 173 T N -2.562 112.028 114.554 0.061 0.000 3.145 173 T HA 0.362 4.711 4.350 -0.001 0.000 0.255 173 T C 0.275 174.987 174.700 0.020 0.000 1.039 173 T CA -0.372 61.748 62.100 0.033 0.000 0.928 173 T CB -0.382 68.497 68.868 0.018 0.000 1.029 173 T HN 0.102 nan 8.240 nan 0.000 0.554 174 I N 3.740 124.330 120.570 0.033 0.000 2.416 174 I HA 0.358 4.528 4.170 -0.001 0.000 0.288 174 I C -2.221 173.858 176.117 -0.062 0.000 1.051 174 I CA -2.628 58.655 61.300 -0.027 0.000 1.375 174 I CB 0.460 38.415 38.000 -0.075 0.000 1.407 174 I HN 0.085 nan 8.210 nan 0.000 0.516 175 P HA 0.160 nan 4.420 nan 0.000 0.276 175 P C 0.855 178.132 177.300 -0.038 0.000 1.261 175 P CA -0.605 62.502 63.100 0.011 0.000 0.800 175 P CB 1.053 32.804 31.700 0.086 0.000 1.066 176 L N 1.487 122.677 121.223 -0.055 0.000 2.012 176 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 176 L C 2.089 178.893 176.870 -0.110 0.000 1.073 176 L CA 1.855 56.639 54.840 -0.092 0.000 0.748 176 L CB -1.251 40.771 42.059 -0.061 0.000 0.891 176 L HN 0.479 nan 8.230 nan 0.000 0.431 177 E N -1.538 118.590 120.200 -0.121 0.000 2.393 177 E HA -0.290 4.060 4.350 -0.001 0.000 0.201 177 E C 1.187 177.575 176.600 -0.353 0.000 1.025 177 E CA 1.573 57.835 56.400 -0.231 0.000 0.856 177 E CB -0.590 28.936 29.700 -0.290 0.000 0.771 177 E HN 0.638 nan 8.360 nan 0.000 0.526 178 Y N 0.757 120.987 120.300 -0.117 0.000 2.481 178 Y HA 0.224 4.773 4.550 -0.001 0.000 0.247 178 Y C 0.799 176.583 175.900 -0.194 0.000 1.151 178 Y CA -0.278 57.751 58.100 -0.119 0.000 1.238 178 Y CB 0.556 38.957 38.460 -0.098 0.000 1.179 178 Y HN -0.042 nan 8.280 nan 0.000 0.524 179 Q N 1.701 121.386 119.800 -0.191 0.000 3.107 179 Q HA -0.025 4.314 4.340 -0.001 0.000 0.268 179 Q C -0.430 175.563 176.000 -0.012 0.000 1.382 179 Q CA -0.024 55.548 55.803 -0.386 0.000 0.927 179 Q CB -0.249 28.214 28.738 -0.458 0.000 1.755 179 Q HN 0.227 nan 8.270 nan 0.000 0.545 180 D N 0.766 121.225 120.400 0.099 0.000 2.384 180 D HA -0.034 4.606 4.640 -0.001 0.000 0.244 180 D C 1.316 177.718 176.300 0.171 0.000 1.251 180 D CA -0.131 53.952 54.000 0.138 0.000 0.961 180 D CB 0.715 41.621 40.800 0.177 0.000 1.116 180 D HN 0.369 nan 8.370 nan 0.000 0.484 181 N N -0.127 118.640 118.700 0.111 0.000 2.104 181 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 181 N C 1.557 177.123 175.510 0.094 0.000 1.024 181 N CA 1.577 54.679 53.050 0.088 0.000 0.853 181 N CB -0.374 38.148 38.487 0.058 0.000 1.008 181 N HN 0.352 nan 8.380 nan 0.000 0.424 182 S N 0.407 116.173 115.700 0.110 0.000 2.387 182 S HA -0.166 4.304 4.470 -0.001 0.000 0.226 182 S C 2.108 176.777 174.600 0.113 0.000 1.026 182 S CA 0.281 58.538 58.200 0.095 0.000 0.972 182 S CB -0.992 62.263 63.200 0.092 0.000 0.814 182 S HN 0.487 nan 8.310 nan 0.000 0.477 183 Y N 2.882 123.206 120.300 0.039 0.000 2.097 183 Y HA -0.108 4.442 4.550 -0.001 0.000 0.282 183 Y C 2.179 178.095 175.900 0.025 0.000 1.152 183 Y CA 1.923 60.045 58.100 0.036 0.000 1.136 183 Y CB -0.518 37.972 38.460 0.050 0.000 0.975 183 Y HN 0.148 nan 8.280 nan 0.000 0.498 184 K N -0.062 120.378 120.400 0.066 0.000 2.015 184 K HA -0.220 4.100 4.320 -0.001 0.000 0.216 184 K C 2.308 178.841 176.600 -0.111 0.000 1.052 184 K CA 2.162 58.419 56.287 -0.050 0.000 0.937 184 K CB -0.531 32.007 32.500 0.064 0.000 0.719 184 K HN 0.220 nan 8.250 nan 0.000 0.446 185 S N 0.767 116.438 115.700 -0.049 0.000 2.400 185 S HA -0.108 4.362 4.470 -0.001 0.000 0.232 185 S C 1.746 176.295 174.600 -0.086 0.000 1.025 185 S CA 0.947 59.115 58.200 -0.052 0.000 0.993 185 S CB -0.138 63.052 63.200 -0.016 0.000 0.808 185 S HN 0.097 nan 8.310 nan 0.000 0.478 186 L N 1.256 122.411 121.223 -0.113 0.000 2.072 186 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 186 L C 1.940 178.706 176.870 -0.172 0.000 1.079 186 L CA 1.092 55.864 54.840 -0.114 0.000 0.752 186 L CB -0.857 41.144 42.059 -0.097 0.000 0.906 186 L HN 0.240 nan 8.230 nan 0.000 0.436 187 I N -0.072 120.314 120.570 -0.307 0.000 2.151 187 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 187 I C 2.588 178.603 176.117 -0.171 0.000 1.080 187 I CA 1.713 62.846 61.300 -0.278 0.000 1.339 187 I CB -1.671 36.117 38.000 -0.355 0.000 1.039 187 I HN 0.218 nan 8.210 nan 0.000 0.409 188 A N 0.121 122.851 122.820 -0.150 0.000 1.929 188 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 188 A C 2.356 179.851 177.584 -0.149 0.000 1.176 188 A CA 1.099 53.061 52.037 -0.126 0.000 0.628 188 A CB -0.377 18.563 19.000 -0.100 0.000 0.816 188 A HN 0.339 nan 8.150 nan 0.000 0.444 189 K N -0.831 119.484 120.400 -0.141 0.000 2.057 189 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 189 K C 1.867 178.350 176.600 -0.194 0.000 1.049 189 K CA 1.349 57.529 56.287 -0.178 0.000 0.931 189 K CB -0.311 32.151 32.500 -0.063 0.000 0.714 189 K HN 0.375 nan 8.250 nan 0.000 0.440 190 L N 1.572 122.730 121.223 -0.109 0.000 2.093 190 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 190 L C 2.203 178.971 176.870 -0.169 0.000 1.085 190 L CA 1.814 56.584 54.840 -0.117 0.000 0.755 190 L CB -0.322 41.696 42.059 -0.069 0.000 0.904 190 L HN 0.099 nan 8.230 nan 0.000 0.435 191 E N -0.424 119.685 120.200 -0.152 0.000 2.072 191 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 191 E C 2.127 178.629 176.600 -0.162 0.000 0.985 191 E CA 1.564 57.884 56.400 -0.134 0.000 0.801 191 E CB -0.428 29.209 29.700 -0.106 0.000 0.750 191 E HN 0.537 nan 8.360 nan 0.000 0.452 192 L N 0.210 121.305 121.223 -0.213 0.000 2.042 192 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 192 L C 2.626 179.322 176.870 -0.291 0.000 1.076 192 L CA 1.465 56.156 54.840 -0.248 0.000 0.749 192 L CB -0.738 41.142 42.059 -0.300 0.000 0.893 192 L HN 0.324 nan 8.230 nan 0.000 0.432 193 H N 0.488 119.384 119.070 -0.289 0.000 2.387 193 H HA -0.168 4.388 4.556 -0.001 0.000 0.299 193 H C 2.316 177.432 175.328 -0.353 0.000 1.090 193 H CA 1.746 57.533 56.048 -0.435 0.000 1.332 193 H CB -0.110 29.034 29.762 -1.030 0.000 1.386 193 H HN 0.587 nan 8.280 nan 0.000 0.516 194 Q N 0.538 120.221 119.800 -0.193 0.000 2.311 194 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 194 Q C 1.685 177.644 176.000 -0.067 0.000 0.954 194 Q CA 0.592 56.322 55.803 -0.122 0.000 0.885 194 Q CB -0.093 28.584 28.738 -0.103 0.000 0.963 194 Q HN 0.499 nan 8.270 nan 0.000 0.471 195 Q N 1.029 120.784 119.800 -0.076 0.000 2.119 195 Q HA -0.024 4.315 4.340 -0.001 0.000 0.201 195 Q C 2.134 178.117 176.000 -0.029 0.000 0.972 195 Q CA 1.314 57.087 55.803 -0.049 0.000 0.847 195 Q CB -0.168 28.536 28.738 -0.057 0.000 0.903 195 Q HN 0.533 nan 8.270 nan 0.000 0.433 196 A N 1.088 123.888 122.820 -0.033 0.000 2.121 196 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 196 A C 2.143 179.747 177.584 0.034 0.000 1.154 196 A CA 1.267 53.305 52.037 0.002 0.000 0.679 196 A CB -0.369 18.639 19.000 0.013 0.000 0.795 196 A HN 0.359 nan 8.150 nan 0.000 0.458 197 A N -0.876 121.962 122.820 0.030 0.000 2.169 197 A HA 0.174 4.494 4.320 -0.001 0.000 0.212 197 A C 0.863 178.482 177.584 0.058 0.000 1.153 197 A CA 0.576 52.648 52.037 0.058 0.000 0.756 197 A CB -0.016 19.015 19.000 0.051 0.000 0.813 197 A HN 0.415 nan 8.150 nan 0.000 0.471 198 E N 0.999 121.222 120.200 0.038 0.000 2.561 198 E HA 0.264 4.614 4.350 -0.001 0.000 0.225 198 E C -0.335 176.287 176.600 0.037 0.000 1.035 198 E CA -0.210 56.215 56.400 0.042 0.000 0.904 198 E CB 0.689 30.405 29.700 0.026 0.000 1.291 198 E HN 0.471 nan 8.360 nan 0.000 0.444 199 S N 0.875 116.604 115.700 0.048 0.000 2.646 199 S HA 0.384 4.854 4.470 -0.001 0.000 0.276 199 S C -1.524 173.095 174.600 0.033 0.000 1.222 199 S CA -1.264 56.957 58.200 0.035 0.000 1.014 199 S CB 1.311 64.533 63.200 0.036 0.000 0.991 199 S HN 0.085 nan 8.310 nan 0.000 0.533 200 P HA -0.124 nan 4.420 nan 0.000 0.216 200 P C 1.294 178.606 177.300 0.020 0.000 1.150 200 P CA 1.255 64.366 63.100 0.019 0.000 0.837 200 P CB 0.041 31.749 31.700 0.013 0.000 0.786 201 E N 0.245 120.456 120.200 0.018 0.000 2.049 201 E HA -0.172 4.178 4.350 -0.001 0.000 0.198 201 E C 2.120 178.728 176.600 0.013 0.000 1.007 201 E CA 1.256 57.663 56.400 0.013 0.000 0.809 201 E CB -1.207 28.500 29.700 0.012 0.000 0.749 201 E HN 0.144 nan 8.360 nan 0.000 0.450 202 L N -0.036 121.206 121.223 0.033 0.000 2.017 202 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 202 L C 2.468 179.367 176.870 0.047 0.000 1.073 202 L CA 1.327 56.196 54.840 0.048 0.000 0.745 202 L CB -0.465 41.671 42.059 0.127 0.000 0.894 202 L HN 0.074 nan 8.230 nan 0.000 0.432 203 K N 0.656 121.087 120.400 0.052 0.000 2.015 203 K HA -0.243 4.077 4.320 -0.001 0.000 0.216 203 K C 2.112 178.728 176.600 0.026 0.000 1.052 203 K CA 2.054 58.367 56.287 0.044 0.000 0.937 203 K CB -0.344 32.177 32.500 0.036 0.000 0.719 203 K HN 0.372 nan 8.250 nan 0.000 0.446 204 R N -0.136 120.373 120.500 0.015 0.000 2.073 204 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 204 R C 1.957 178.255 176.300 -0.004 0.000 1.134 204 R CA 1.565 57.669 56.100 0.006 0.000 0.952 204 R CB -0.857 29.444 30.300 0.002 0.000 0.850 204 R HN 0.007 nan 8.270 nan 0.000 0.433 205 L N 1.683 122.895 121.223 -0.018 0.000 2.079 205 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 205 L C 2.356 179.204 176.870 -0.037 0.000 1.081 205 L CA 1.686 56.502 54.840 -0.041 0.000 0.752 205 L CB -1.006 41.007 42.059 -0.076 0.000 0.896 205 L HN 0.320 nan 8.230 nan 0.000 0.433 206 E N -1.105 119.084 120.200 -0.018 0.000 2.031 206 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 206 E C 2.170 178.785 176.600 0.025 0.000 0.994 206 E CA 1.192 57.603 56.400 0.020 0.000 0.800 206 E CB 0.042 29.785 29.700 0.072 0.000 0.752 206 E HN 0.464 nan 8.360 nan 0.000 0.447 207 Q N 0.358 120.171 119.800 0.021 0.000 2.084 207 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 207 Q C 1.956 177.962 176.000 0.010 0.000 0.978 207 Q CA 1.368 57.182 55.803 0.018 0.000 0.844 207 Q CB -0.452 28.295 28.738 0.016 0.000 0.898 207 Q HN 0.410 nan 8.270 nan 0.000 0.426 208 E N 0.254 120.455 120.200 0.003 0.000 2.118 208 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 208 E C 1.778 178.377 176.600 -0.003 0.000 0.992 208 E CA 0.725 57.123 56.400 -0.003 0.000 0.804 208 E CB -0.017 29.677 29.700 -0.009 0.000 0.741 208 E HN 0.188 nan 8.360 nan 0.000 0.458 209 L N 0.304 121.527 121.223 0.000 0.000 2.179 209 L HA 0.128 4.468 4.340 -0.001 0.000 0.208 209 L C 2.154 179.035 176.870 0.018 0.000 1.096 209 L CA 1.651 56.495 54.840 0.007 0.000 0.779 209 L CB -0.500 41.565 42.059 0.008 0.000 0.922 209 L HN 0.192 nan 8.230 nan 0.000 0.443 210 A N -0.491 122.342 122.820 0.022 0.000 1.933 210 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 210 A C 2.306 179.899 177.584 0.015 0.000 1.175 210 A CA 1.669 53.722 52.037 0.026 0.000 0.628 210 A CB -0.863 18.154 19.000 0.029 0.000 0.814 210 A HN 0.487 nan 8.150 nan 0.000 0.444 211 A N -1.195 121.629 122.820 0.007 0.000 2.178 211 A HA 0.118 4.438 4.320 -0.001 0.000 0.211 211 A C 0.945 178.523 177.584 -0.009 0.000 1.157 211 A CA 0.313 52.350 52.037 -0.000 0.000 0.780 211 A CB -0.067 18.932 19.000 -0.001 0.000 0.828 211 A HN 0.499 nan 8.150 nan 0.000 0.476 212 N N 0.381 119.075 118.700 -0.011 0.000 2.696 212 N HA 0.134 4.874 4.740 -0.001 0.000 0.308 212 N C -2.274 173.220 175.510 -0.026 0.000 1.915 212 N CA -0.979 52.056 53.050 -0.026 0.000 0.906 212 N CB 1.020 39.490 38.487 -0.029 0.000 1.284 212 N HN 0.248 nan 8.380 nan 0.000 0.488 213 P HA -0.107 nan 4.420 nan 0.000 0.221 213 P C 0.548 177.838 177.300 -0.016 0.000 1.145 213 P CA 1.197 64.300 63.100 0.006 0.000 0.795 213 P CB 0.564 32.273 31.700 0.015 0.000 0.775 214 D N -1.149 119.184 120.400 -0.111 0.000 2.346 214 D HA -0.035 4.605 4.640 -0.001 0.000 0.206 214 D C 0.716 176.702 176.300 -0.524 0.000 1.001 214 D CA 0.176 53.991 54.000 -0.309 0.000 0.871 214 D CB -0.300 40.318 40.800 -0.304 0.000 0.943 214 D HN 0.066 nan 8.370 nan 0.000 0.518 215 N N 1.472 120.025 118.700 -0.245 0.000 2.380 215 N HA -0.114 4.625 4.740 -0.001 0.000 0.292 215 N C 0.611 176.107 175.510 -0.024 0.000 1.302 215 N CA 0.029 52.980 53.050 -0.166 0.000 1.007 215 N CB -0.156 38.288 38.487 -0.071 0.000 1.408 215 N HN -0.087 nan 8.380 nan 0.000 0.487 216 F N 1.320 121.264 119.950 -0.009 0.000 2.234 216 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 216 F C 2.245 178.042 175.800 -0.005 0.000 1.087 216 F CA 0.648 58.643 58.000 -0.007 0.000 1.340 216 F CB -0.482 38.513 39.000 -0.008 0.000 1.031 216 F HN 0.561 nan 8.300 nan 0.000 0.500 217 E N 0.358 120.659 120.200 0.168 0.000 2.204 217 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 217 E C 2.223 178.856 176.600 0.056 0.000 0.989 217 E CA 0.634 57.089 56.400 0.093 0.000 0.824 217 E CB -0.183 29.552 29.700 0.057 0.000 0.756 217 E HN 0.402 nan 8.360 nan 0.000 0.477 218 L N 0.102 121.353 121.223 0.047 0.000 2.156 218 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 218 L C 2.459 179.337 176.870 0.014 0.000 1.095 218 L CA 0.857 55.708 54.840 0.017 0.000 0.770 218 L CB -0.190 41.873 42.059 0.006 0.000 0.914 218 L HN 0.209 nan 8.230 nan 0.000 0.439 219 A N -1.119 121.737 122.820 0.060 0.000 1.897 219 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 219 A C 2.372 179.975 177.584 0.031 0.000 1.181 219 A CA 1.515 53.585 52.037 0.056 0.000 0.620 219 A CB -1.126 17.948 19.000 0.124 0.000 0.821 219 A HN 0.509 nan 8.150 nan 0.000 0.443 220 C N -0.216 119.114 119.300 0.050 0.000 2.398 220 C HA -0.146 4.314 4.460 -0.001 0.000 0.276 220 C C 2.697 177.692 174.990 0.009 0.000 1.222 220 C CA 1.362 60.403 59.018 0.038 0.000 1.746 220 C CB -1.339 26.430 27.740 0.048 0.000 2.039 220 C HN 0.679 nan 8.230 nan 0.000 0.470 221 E N 0.248 120.445 120.200 -0.005 0.000 2.047 221 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 221 E C 2.042 178.594 176.600 -0.081 0.000 0.987 221 E CA 0.921 57.305 56.400 -0.028 0.000 0.799 221 E CB -0.421 29.264 29.700 -0.024 0.000 0.752 221 E HN 0.455 nan 8.360 nan 0.000 0.449 222 L N 1.625 122.772 121.223 -0.127 0.000 1.997 222 L HA -0.230 4.110 4.340 -0.001 0.000 0.216 222 L C 2.296 178.955 176.870 -0.350 0.000 1.074 222 L CA 2.312 56.973 54.840 -0.298 0.000 0.763 222 L CB -0.929 40.933 42.059 -0.328 0.000 0.890 222 L HN 0.074 nan 8.230 nan 0.000 0.434 223 A N -1.405 121.324 122.820 -0.152 0.000 1.908 223 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 223 A C 2.297 179.895 177.584 0.024 0.000 1.181 223 A CA 2.056 54.089 52.037 -0.007 0.000 0.627 223 A CB -1.119 17.917 19.000 0.059 0.000 0.818 223 A HN 0.341 nan 8.150 nan 0.000 0.445 224 V N -0.247 119.664 119.914 -0.004 0.000 2.515 224 V HA -0.190 3.930 4.120 -0.001 0.000 0.250 224 V C 2.647 178.751 176.094 0.016 0.000 1.058 224 V CA 1.873 64.179 62.300 0.009 0.000 1.064 224 V CB -0.532 31.293 31.823 0.004 0.000 0.675 224 V HN 0.513 nan 8.190 nan 0.000 0.461 225 Q N -1.376 118.417 119.800 -0.012 0.000 2.187 225 Q HA -0.084 4.256 4.340 -0.001 0.000 0.199 225 Q C 2.129 178.195 176.000 0.110 0.000 0.957 225 Q CA 1.306 57.116 55.803 0.011 0.000 0.857 225 Q CB -0.374 28.338 28.738 -0.043 0.000 0.929 225 Q HN 0.632 nan 8.270 nan 0.000 0.453 226 Y N 1.612 121.918 120.300 0.010 0.000 2.145 226 Y HA -0.152 4.397 4.550 -0.001 0.000 0.286 226 Y C 2.181 178.080 175.900 -0.002 0.000 1.145 226 Y CA 0.915 59.020 58.100 0.007 0.000 1.148 226 Y CB -0.779 37.679 38.460 -0.003 0.000 0.981 226 Y HN 0.309 nan 8.280 nan 0.000 0.507 227 N N 0.451 119.244 118.700 0.155 0.000 2.223 227 N HA -0.184 4.555 4.740 -0.001 0.000 0.185 227 N C 1.399 176.938 175.510 0.047 0.000 1.016 227 N CA 1.110 54.193 53.050 0.054 0.000 0.863 227 N CB -0.034 38.461 38.487 0.014 0.000 0.983 227 N HN 0.513 nan 8.380 nan 0.000 0.429 228 Q N 0.215 120.056 119.800 0.068 0.000 2.291 228 Q HA -0.045 4.295 4.340 -0.001 0.000 0.205 228 Q C 1.616 177.671 176.000 0.092 0.000 0.970 228 Q CA 1.125 56.966 55.803 0.063 0.000 0.876 228 Q CB 0.254 29.025 28.738 0.055 0.000 0.935 228 Q HN 0.441 nan 8.270 nan 0.000 0.455 229 V N -4.671 115.316 119.914 0.121 0.000 3.319 229 V HA 0.518 4.637 4.120 -0.001 0.000 0.317 229 V C 0.881 177.114 176.094 0.232 0.000 1.411 229 V CA 0.327 62.726 62.300 0.166 0.000 1.112 229 V CB 0.098 32.009 31.823 0.147 0.000 1.031 229 V HN 0.290 nan 8.190 nan 0.000 0.448 230 G N 1.652 110.528 108.800 0.127 0.000 2.143 230 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.248 230 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.248 230 G C 0.467 175.372 174.900 0.009 0.000 0.991 230 G CA 0.384 45.493 45.100 0.015 0.000 0.689 230 G HN 0.590 nan 8.290 nan 0.000 0.522 231 R N 0.537 121.046 120.500 0.014 0.000 4.680 231 R HA 0.214 4.553 4.340 -0.001 0.000 0.222 231 R C 0.724 176.939 176.300 -0.143 0.000 1.803 231 R CA -0.088 55.949 56.100 -0.105 0.000 1.560 231 R CB 0.020 30.185 30.300 -0.225 0.000 1.412 231 R HN 0.279 nan 8.270 nan 0.000 0.815 232 D N 0.678 121.003 120.400 -0.124 0.000 2.234 232 D HA -0.153 4.487 4.640 -0.001 0.000 0.205 232 D C 1.444 177.629 176.300 -0.191 0.000 0.962 232 D CA 0.833 54.748 54.000 -0.142 0.000 0.855 232 D CB 0.362 41.065 40.800 -0.162 0.000 0.951 232 D HN 0.462 nan 8.370 nan 0.000 0.500 233 E N 1.290 121.391 120.200 -0.166 0.000 2.023 233 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 233 E C 1.720 178.221 176.600 -0.165 0.000 1.003 233 E CA 1.114 57.426 56.400 -0.147 0.000 0.809 233 E CB 0.174 29.844 29.700 -0.050 0.000 0.755 233 E HN 0.247 nan 8.360 nan 0.000 0.449 234 E N 0.253 120.347 120.200 -0.175 0.000 2.058 234 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 234 E C 2.046 178.657 176.600 0.018 0.000 0.997 234 E CA 1.049 57.346 56.400 -0.170 0.000 0.801 234 E CB -0.240 29.137 29.700 -0.538 0.000 0.746 234 E HN 0.362 nan 8.360 nan 0.000 0.450 235 A N 1.199 124.066 122.820 0.078 0.000 1.869 235 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 235 A C 2.218 179.829 177.584 0.045 0.000 1.203 235 A CA 1.698 53.858 52.037 0.204 0.000 0.638 235 A CB -0.900 18.158 19.000 0.096 0.000 0.831 235 A HN 0.186 nan 8.150 nan 0.000 0.450 236 L N -1.358 119.754 121.223 -0.185 0.000 2.217 236 L HA -0.109 4.230 4.340 -0.001 0.000 0.211 236 L C 2.569 179.378 176.870 -0.103 0.000 1.107 236 L CA 1.480 56.120 54.840 -0.333 0.000 0.783 236 L CB -0.310 41.144 42.059 -1.008 0.000 0.919 236 L HN 0.605 nan 8.230 nan 0.000 0.442 237 E N 0.531 120.675 120.200 -0.093 0.000 2.076 237 E HA -0.210 4.139 4.350 -0.001 0.000 0.190 237 E C 2.074 178.841 176.600 0.278 0.000 0.979 237 E CA 0.769 57.304 56.400 0.227 0.000 0.807 237 E CB -0.133 29.691 29.700 0.207 0.000 0.761 237 E HN 0.163 nan 8.360 nan 0.000 0.454 238 L N 0.132 121.480 121.223 0.208 0.000 1.991 238 L HA -0.225 4.115 4.340 -0.001 0.000 0.221 238 L C 2.076 179.054 176.870 0.179 0.000 1.079 238 L CA 1.713 56.672 54.840 0.198 0.000 0.778 238 L CB -0.743 41.440 42.059 0.207 0.000 0.893 238 L HN 0.290 nan 8.230 nan 0.000 0.437 239 L N -1.402 119.955 121.223 0.223 0.000 2.093 239 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 239 L C 2.187 179.122 176.870 0.109 0.000 1.085 239 L CA 1.751 56.705 54.840 0.190 0.000 0.755 239 L CB -1.512 40.781 42.059 0.390 0.000 0.904 239 L HN 0.593 nan 8.230 nan 0.000 0.435 240 W N 0.561 121.923 121.300 0.103 0.000 2.363 240 W HA -0.251 4.409 4.660 -0.001 0.000 0.296 240 W C 1.929 178.439 176.519 -0.016 0.000 1.212 240 W CA 1.224 58.585 57.345 0.027 0.000 1.260 240 W CB -0.141 29.509 29.460 0.316 0.000 1.131 240 W HN 0.270 nan 8.180 nan 0.000 0.530 241 N N 1.065 119.748 118.700 -0.028 0.000 2.289 241 N HA -0.155 4.585 4.740 -0.001 0.000 0.184 241 N C 1.656 177.033 175.510 -0.222 0.000 1.016 241 N CA 1.777 54.746 53.050 -0.134 0.000 0.872 241 N CB -0.558 37.960 38.487 0.051 0.000 0.973 241 N HN 0.330 nan 8.380 nan 0.000 0.433 242 I N -0.017 120.414 120.570 -0.232 0.000 2.400 242 I HA -0.105 4.065 4.170 -0.001 0.000 0.248 242 I C 1.814 177.679 176.117 -0.422 0.000 1.109 242 I CA 0.451 61.559 61.300 -0.320 0.000 1.425 242 I CB -0.029 37.722 38.000 -0.415 0.000 1.094 242 I HN 0.001 nan 8.210 nan 0.000 0.425 243 L N 1.233 122.167 121.223 -0.483 0.000 2.141 243 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 243 L C 2.398 178.919 176.870 -0.582 0.000 1.094 243 L CA 1.248 55.781 54.840 -0.512 0.000 0.763 243 L CB -0.579 41.154 42.059 -0.544 0.000 0.908 243 L HN 0.311 nan 8.230 nan 0.000 0.437 244 K N -0.281 119.621 120.400 -0.830 0.000 2.525 244 K HA 0.013 4.332 4.320 -0.001 0.000 0.192 244 K C 1.282 177.639 176.600 -0.405 0.000 1.029 244 K CA 0.611 56.450 56.287 -0.747 0.000 1.029 244 K CB 0.250 32.110 32.500 -1.067 0.000 0.814 244 K HN 0.150 nan 8.250 nan 0.000 0.503 245 V N 0.458 120.176 119.914 -0.326 0.000 2.922 245 V HA 0.038 4.158 4.120 -0.001 0.000 0.242 245 V C 0.481 176.489 176.094 -0.143 0.000 1.094 245 V CA 0.563 62.754 62.300 -0.183 0.000 1.106 245 V CB -0.309 31.442 31.823 -0.120 0.000 0.799 245 V HN 0.512 nan 8.190 nan 0.000 0.474 246 N N 0.347 118.933 118.700 -0.191 0.000 2.701 246 N HA 0.181 4.921 4.740 -0.001 0.000 0.258 246 N C 0.141 175.543 175.510 -0.180 0.000 1.262 246 N CA -0.377 52.592 53.050 -0.135 0.000 0.780 246 N CB 1.125 39.544 38.487 -0.114 0.000 1.380 246 N HN -0.058 nan 8.380 nan 0.000 0.548 247 L N 2.146 123.300 121.223 -0.116 0.000 2.263 247 L HA 0.006 4.345 4.340 -0.001 0.000 0.216 247 L C 2.270 179.099 176.870 -0.068 0.000 1.111 247 L CA 1.764 56.545 54.840 -0.099 0.000 0.773 247 L CB -0.849 41.221 42.059 0.019 0.000 0.906 247 L HN 0.716 nan 8.230 nan 0.000 0.439 248 G N -1.437 107.337 108.800 -0.044 0.000 2.985 248 G HA2 0.187 4.147 3.960 -0.001 0.000 0.209 248 G HA3 0.187 4.147 3.960 -0.001 0.000 0.209 248 G C 0.786 175.651 174.900 -0.059 0.000 1.165 248 G CA 0.336 45.417 45.100 -0.032 0.000 0.776 248 G HN 0.464 nan 8.290 nan 0.000 0.541 249 A N 0.151 122.877 122.820 -0.157 0.000 2.598 249 A HA 0.321 4.641 4.320 -0.001 0.000 0.239 249 A C 1.150 178.676 177.584 -0.097 0.000 1.032 249 A CA 1.151 53.029 52.037 -0.264 0.000 0.760 249 A CB -0.134 18.417 19.000 -0.749 0.000 0.946 249 A HN 0.770 nan 8.150 nan 0.000 0.512 250 Q N 0.647 120.519 119.800 0.119 0.000 2.493 250 Q HA -0.199 4.141 4.340 -0.001 0.000 0.278 250 Q C 0.106 176.147 176.000 0.069 0.000 1.216 250 Q CA 1.706 57.602 55.803 0.154 0.000 0.875 250 Q CB -2.001 26.843 28.738 0.176 0.000 1.262 250 Q HN 1.216 nan 8.270 nan 0.000 0.468 251 D N -2.262 118.168 120.400 0.050 0.000 2.775 251 D HA -0.157 4.483 4.640 -0.001 0.000 0.235 251 D C 0.823 177.134 176.300 0.018 0.000 1.120 251 D CA 2.401 56.420 54.000 0.031 0.000 0.708 251 D CB -1.368 39.452 40.800 0.033 0.000 1.084 251 D HN 1.319 nan 8.370 nan 0.000 0.434 252 G N 0.429 109.231 108.800 0.003 0.000 2.180 252 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.263 252 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.263 252 G C 0.827 175.731 174.900 0.008 0.000 0.989 252 G CA 1.254 46.352 45.100 -0.002 0.000 0.692 252 G HN 0.661 nan 8.290 nan 0.000 0.526 253 E N -0.488 119.720 120.200 0.014 0.000 2.274 253 E HA 0.040 4.389 4.350 -0.001 0.000 0.194 253 E C 2.327 178.941 176.600 0.022 0.000 0.996 253 E CA 1.193 57.608 56.400 0.026 0.000 0.840 253 E CB -0.090 29.632 29.700 0.037 0.000 0.772 253 E HN 0.431 nan 8.360 nan 0.000 0.491 254 V N 1.421 121.325 119.914 -0.016 0.000 2.346 254 V HA -0.171 3.949 4.120 -0.001 0.000 0.244 254 V C 2.522 178.625 176.094 0.014 0.000 1.037 254 V CA 1.708 63.989 62.300 -0.031 0.000 1.029 254 V CB -0.476 31.243 31.823 -0.174 0.000 0.663 254 V HN 0.240 nan 8.190 nan 0.000 0.454 255 K N 0.462 120.848 120.400 -0.024 0.000 2.113 255 K HA -0.274 4.045 4.320 -0.001 0.000 0.208 255 K C 2.275 178.955 176.600 0.134 0.000 1.047 255 K CA 1.935 58.237 56.287 0.025 0.000 0.928 255 K CB -0.131 32.363 32.500 -0.010 0.000 0.716 255 K HN 0.388 nan 8.250 nan 0.000 0.446 256 K N 0.025 120.480 120.400 0.092 0.000 2.057 256 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 256 K C 2.094 178.759 176.600 0.109 0.000 1.050 256 K CA 1.812 58.156 56.287 0.095 0.000 0.935 256 K CB -0.209 32.327 32.500 0.060 0.000 0.715 256 K HN 0.199 nan 8.250 nan 0.000 0.439 257 T N -0.645 113.974 114.554 0.107 0.000 2.904 257 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 257 T C 0.877 175.658 174.700 0.134 0.000 1.059 257 T CA 0.072 62.228 62.100 0.094 0.000 1.137 257 T CB -0.359 68.550 68.868 0.070 0.000 0.879 257 T HN 0.195 nan 8.240 nan 0.000 0.467 261 I N 1.916 122.444 120.570 -0.071 0.000 2.226 261 I HA -0.118 4.052 4.170 -0.001 0.000 0.245 261 I C 2.533 178.554 176.117 -0.159 0.000 1.100 261 I CA 1.206 62.430 61.300 -0.126 0.000 1.374 261 I CB -0.538 37.360 38.000 -0.170 0.000 1.057 261 I HN 0.059 nan 8.210 nan 0.000 0.413 262 L N -0.240 120.868 121.223 -0.191 0.000 2.027 262 L HA -0.212 4.127 4.340 -0.001 0.000 0.206 262 L C 2.675 179.493 176.870 -0.087 0.000 1.074 262 L CA 1.762 56.503 54.840 -0.165 0.000 0.745 262 L CB -0.746 41.224 42.059 -0.149 0.000 0.898 262 L HN 0.380 nan 8.230 nan 0.000 0.433 263 S N 0.051 115.719 115.700 -0.054 0.000 2.371 263 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 263 S C 2.206 176.783 174.600 -0.038 0.000 1.029 263 S CA 0.728 58.910 58.200 -0.031 0.000 0.978 263 S CB -0.347 62.848 63.200 -0.009 0.000 0.833 263 S HN 0.317 nan 8.310 nan 0.000 0.466 264 A N 2.325 125.118 122.820 -0.045 0.000 1.873 264 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 264 A C 2.262 179.811 177.584 -0.059 0.000 1.193 264 A CA 1.875 53.885 52.037 -0.045 0.000 0.629 264 A CB -1.154 17.817 19.000 -0.048 0.000 0.826 264 A HN 0.495 nan 8.150 nan 0.000 0.447 265 L N -1.538 119.637 121.223 -0.081 0.000 1.990 265 L HA 0.078 4.418 4.340 -0.001 0.000 0.213 265 L C 1.556 178.382 176.870 -0.072 0.000 1.072 265 L CA 1.900 56.684 54.840 -0.093 0.000 0.755 265 L CB -1.679 40.311 42.059 -0.115 0.000 0.889 265 L HN 0.955 nan 8.230 nan 0.000 0.432 266 G N -2.672 106.094 108.800 -0.057 0.000 2.479 266 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 266 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 266 G C 0.039 174.914 174.900 -0.042 0.000 1.295 266 G CA -0.093 44.982 45.100 -0.042 0.000 0.922 266 G HN 0.006 nan 8.290 nan 0.000 0.582 267 Q N -0.206 119.574 119.800 -0.034 0.000 2.269 267 Q HA 0.048 4.387 4.340 -0.001 0.000 0.201 267 Q C 2.685 178.663 176.000 -0.037 0.000 0.946 267 Q CA 1.791 57.574 55.803 -0.034 0.000 0.877 267 Q CB -0.200 28.521 28.738 -0.029 0.000 0.963 267 Q HN 0.995 nan 8.270 nan 0.000 0.472 268 G N 1.442 110.221 108.800 -0.035 0.000 2.484 268 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 268 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 268 G C 0.875 175.749 174.900 -0.043 0.000 1.130 268 G CA -0.133 44.946 45.100 -0.035 0.000 0.784 268 G HN 0.209 nan 8.290 nan 0.000 0.543 269 N N 1.095 119.764 118.700 -0.051 0.000 2.452 269 N HA 0.235 4.974 4.740 -0.001 0.000 0.266 269 N C 1.362 176.841 175.510 -0.052 0.000 1.209 269 N CA 0.440 53.453 53.050 -0.061 0.000 0.929 269 N CB 1.418 39.858 38.487 -0.078 0.000 1.063 269 N HN 0.041 nan 8.380 nan 0.000 0.472 270 A N 5.374 128.164 122.820 -0.050 0.000 2.016 270 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 270 A C 2.075 179.642 177.584 -0.027 0.000 1.162 270 A CA 0.545 52.557 52.037 -0.042 0.000 0.662 270 A CB -0.087 18.888 19.000 -0.042 0.000 0.812 270 A HN 0.723 nan 8.150 nan 0.000 0.450 271 I N -0.103 120.458 120.570 -0.016 0.000 2.193 271 I HA -0.158 4.011 4.170 -0.001 0.000 0.240 271 I C 2.979 179.148 176.117 0.086 0.000 1.084 271 I CA 1.327 62.658 61.300 0.051 0.000 1.365 271 I CB -1.570 36.435 38.000 0.008 0.000 1.064 271 I HN 0.345 nan 8.210 nan 0.000 0.410 272 A N 0.706 123.518 122.820 -0.013 0.000 1.873 272 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 272 A C 2.555 180.136 177.584 -0.004 0.000 1.193 272 A CA 2.589 54.604 52.037 -0.037 0.000 0.629 272 A CB -0.989 17.967 19.000 -0.073 0.000 0.826 272 A HN 0.452 nan 8.150 nan 0.000 0.447 273 S N -0.483 115.203 115.700 -0.023 0.000 2.399 273 S HA -0.167 4.303 4.470 -0.001 0.000 0.231 273 S C 1.961 176.525 174.600 -0.059 0.000 1.022 273 S CA 1.588 59.765 58.200 -0.038 0.000 0.983 273 S CB -0.241 62.929 63.200 -0.051 0.000 0.803 273 S HN 0.771 nan 8.310 nan 0.000 0.480 274 K N 0.282 120.637 120.400 -0.076 0.000 2.103 274 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 274 K C 1.538 177.935 176.600 -0.338 0.000 1.052 274 K CA 1.154 57.310 56.287 -0.218 0.000 0.945 274 K CB -0.292 32.037 32.500 -0.285 0.000 0.722 274 K HN 0.355 nan 8.250 nan 0.000 0.443 275 Y N 1.132 121.359 120.300 -0.122 0.000 2.337 275 Y HA 0.035 4.585 4.550 -0.001 0.000 0.293 275 Y C 2.461 178.408 175.900 0.079 0.000 1.123 275 Y CA 0.942 59.008 58.100 -0.056 0.000 1.201 275 Y CB -0.021 38.401 38.460 -0.063 0.000 1.011 275 Y HN -0.003 nan 8.280 nan 0.000 0.545 276 R N 0.095 120.684 120.500 0.149 0.000 2.094 276 R HA -0.215 4.124 4.340 -0.001 0.000 0.239 276 R C 2.307 178.680 176.300 0.123 0.000 1.137 276 R CA 1.837 58.025 56.100 0.147 0.000 0.943 276 R CB -0.354 29.976 30.300 0.051 0.000 0.850 276 R HN 0.334 nan 8.270 nan 0.000 0.433 277 R N 0.488 120.995 120.500 0.011 0.000 2.081 277 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 277 R C 2.449 178.747 176.300 -0.003 0.000 1.131 277 R CA 1.484 57.580 56.100 -0.006 0.000 0.960 277 R CB -0.195 30.055 30.300 -0.083 0.000 0.856 277 R HN 0.380 nan 8.270 nan 0.000 0.436 278 Q N 0.403 120.103 119.800 -0.167 0.000 1.956 278 Q HA -0.233 4.107 4.340 -0.001 0.000 0.208 278 Q C 2.219 178.198 176.000 -0.035 0.000 0.998 278 Q CA 1.801 57.379 55.803 -0.375 0.000 0.855 278 Q CB -0.335 27.759 28.738 -1.074 0.000 0.928 278 Q HN 0.179 nan 8.270 nan 0.000 0.418 279 L N -0.123 121.202 121.223 0.170 0.000 2.013 279 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 279 L C 2.228 179.237 176.870 0.231 0.000 1.073 279 L CA 1.924 56.969 54.840 0.341 0.000 0.753 279 L CB -0.766 41.525 42.059 0.386 0.000 0.890 279 L HN 0.283 nan 8.230 nan 0.000 0.432 280 Y N 0.167 120.527 120.300 0.099 0.000 2.224 280 Y HA -0.260 4.290 4.550 -0.001 0.000 0.289 280 Y C 2.752 178.673 175.900 0.035 0.000 1.146 280 Y CA 1.813 59.948 58.100 0.058 0.000 1.182 280 Y CB -0.411 38.072 38.460 0.038 0.000 0.983 280 Y HN 0.501 nan 8.280 nan 0.000 0.524 281 S N -0.160 115.627 115.700 0.145 0.000 2.481 281 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 281 S C 1.551 176.137 174.600 -0.023 0.000 0.996 281 S CA 1.124 59.363 58.200 0.065 0.000 0.942 281 S CB -1.022 62.230 63.200 0.087 0.000 0.768 281 S HN 0.678 nan 8.310 nan 0.000 0.520 282 I N -2.496 118.059 120.570 -0.026 0.000 4.139 282 I HA 0.424 4.594 4.170 -0.001 0.000 0.335 282 I C -0.425 175.517 176.117 -0.292 0.000 1.327 282 I CA -0.741 60.485 61.300 -0.124 0.000 1.112 282 I CB -0.008 37.960 38.000 -0.053 0.000 1.058 282 I HN -0.018 nan 8.210 nan 0.000 0.396 283 L N 2.416 123.493 121.223 -0.243 0.000 2.559 283 L HA 0.081 4.420 4.340 -0.001 0.000 0.282 283 L C 0.233 176.947 176.870 -0.259 0.000 1.232 283 L CA 0.289 54.978 54.840 -0.252 0.000 0.885 283 L CB -0.722 41.204 42.059 -0.221 0.000 1.131 283 L HN 0.168 nan 8.230 nan 0.000 0.498 284 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 284 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 284 Y CA 0.000 58.057 58.100 -0.072 0.000 1.940 284 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758