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_B 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 40.799 40.800 -0.002 0.000 0.688 115 E N 1.340 121.540 120.200 -0.001 0.000 2.063 115 E HA -0.268 4.082 4.350 -0.000 0.000 0.221 115 E C 1.664 178.264 176.600 0.000 0.000 1.052 115 E CA 1.575 57.976 56.400 0.001 0.000 0.891 115 E CB -0.348 29.352 29.700 0.000 0.000 0.792 115 E HN 0.422 nan 8.360 nan 0.000 0.482 116 Q N 0.225 120.024 119.800 -0.001 0.000 2.378 116 Q HA 0.075 4.415 4.340 -0.000 0.000 0.229 116 Q C 2.449 178.447 176.000 -0.003 0.000 0.882 116 Q CA 0.003 55.805 55.803 -0.002 0.000 0.936 116 Q CB 0.396 29.133 28.738 -0.002 0.000 1.092 116 Q HN 0.357 nan 8.270 nan 0.000 0.535 117 L N -1.093 120.127 121.223 -0.004 0.000 2.197 117 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 117 L C 2.134 179.001 176.870 -0.006 0.000 1.095 117 L CA 1.062 55.898 54.840 -0.006 0.000 0.764 117 L CB -0.942 41.113 42.059 -0.007 0.000 0.897 117 L HN 0.163 nan 8.230 nan 0.000 0.436 118 L N 0.414 121.635 121.223 -0.004 0.000 2.362 118 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 118 L C 2.707 179.577 176.870 -0.000 0.000 1.134 118 L CA 1.352 56.191 54.840 -0.002 0.000 0.807 118 L CB -0.176 41.883 42.059 0.000 0.000 0.927 118 L HN 0.455 nan 8.230 nan 0.000 0.447 119 K N -0.963 119.436 120.400 -0.001 0.000 2.276 119 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 119 K C 1.955 178.552 176.600 -0.005 0.000 1.052 119 K CA 0.180 56.467 56.287 -0.001 0.000 0.984 119 K CB 0.285 32.785 32.500 -0.000 0.000 0.836 119 K HN -0.024 nan 8.250 nan 0.000 0.490 120 Q N 0.973 120.769 119.800 -0.007 0.000 2.062 120 Q HA -0.174 4.166 4.340 -0.000 0.000 0.209 120 Q C 1.983 177.975 176.000 -0.013 0.000 0.996 120 Q CA 2.306 58.102 55.803 -0.011 0.000 0.859 120 Q CB -0.575 28.156 28.738 -0.011 0.000 0.920 120 Q HN 0.163 nan 8.270 nan 0.000 0.415 121 V N -0.206 119.702 119.914 -0.010 0.000 2.252 121 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 121 V C 2.231 178.320 176.094 -0.009 0.000 1.056 121 V CA 2.074 64.369 62.300 -0.009 0.000 1.022 121 V CB -0.999 30.822 31.823 -0.004 0.000 0.641 121 V HN 0.486 nan 8.190 nan 0.000 0.445 122 S N -1.062 114.636 115.700 -0.004 0.000 2.474 122 S HA -0.195 4.275 4.470 -0.000 0.000 0.235 122 S C 1.864 176.459 174.600 -0.010 0.000 0.997 122 S CA 1.622 59.821 58.200 -0.001 0.000 0.949 122 S CB -0.191 63.012 63.200 0.005 0.000 0.766 122 S HN 0.623 nan 8.310 nan 0.000 0.517 123 E N 0.401 120.592 120.200 -0.015 0.000 2.112 123 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 123 E C 1.721 178.298 176.600 -0.038 0.000 0.979 123 E CA 0.529 56.916 56.400 -0.022 0.000 0.814 123 E CB -0.202 29.487 29.700 -0.018 0.000 0.762 123 E HN 0.337 nan 8.360 nan 0.000 0.460 124 L N 0.097 121.293 121.223 -0.045 0.000 2.156 124 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 124 L C 1.994 178.795 176.870 -0.116 0.000 1.095 124 L CA 1.271 56.067 54.840 -0.073 0.000 0.770 124 L CB -0.816 41.208 42.059 -0.060 0.000 0.914 124 L HN 0.227 nan 8.230 nan 0.000 0.439 125 L N -1.250 119.928 121.223 -0.076 0.000 2.056 125 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 125 L C 2.586 179.413 176.870 -0.071 0.000 1.078 125 L CA 0.762 55.557 54.840 -0.075 0.000 0.749 125 L CB -0.472 41.590 42.059 0.006 0.000 0.901 125 L HN 0.263 nan 8.230 nan 0.000 0.433 126 Q N 0.984 120.758 119.800 -0.043 0.000 2.045 126 Q HA -0.272 4.067 4.340 -0.000 0.000 0.206 126 Q C 2.007 177.977 176.000 -0.050 0.000 0.991 126 Q CA 1.889 57.675 55.803 -0.029 0.000 0.851 126 Q CB -0.346 28.381 28.738 -0.017 0.000 0.911 126 Q HN 0.510 nan 8.270 nan 0.000 0.418 127 Q N -0.892 118.864 119.800 -0.074 0.000 2.515 127 Q HA 0.131 4.471 4.340 -0.000 0.000 0.212 127 Q C 0.817 176.744 176.000 -0.122 0.000 0.970 127 Q CA 0.461 56.218 55.803 -0.078 0.000 0.941 127 Q CB -0.034 28.662 28.738 -0.071 0.000 0.998 127 Q HN 0.643 nan 8.270 nan 0.000 0.518 128 G N 1.415 110.087 108.800 -0.213 0.000 2.168 128 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 128 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 128 G C -0.080 174.482 174.900 -0.564 0.000 0.997 128 G CA 0.014 44.877 45.100 -0.396 0.000 0.708 128 G HN 0.318 nan 8.290 nan 0.000 0.520 129 E N 0.875 120.842 120.200 -0.388 0.000 1.999 129 E HA 0.116 4.466 4.350 -0.000 0.000 0.296 129 E C 1.237 177.692 176.600 -0.243 0.000 1.187 129 E CA -0.298 55.956 56.400 -0.244 0.000 1.229 129 E CB -0.256 29.365 29.700 -0.133 0.000 1.131 129 E HN 0.639 nan 8.360 nan 0.000 0.478 130 H N 0.192 119.251 119.070 -0.017 0.000 2.462 130 H HA -0.035 4.521 4.556 -0.000 0.000 0.292 130 H C 1.791 177.102 175.328 -0.028 0.000 1.049 130 H CA 1.165 57.200 56.048 -0.021 0.000 1.334 130 H CB 0.268 30.016 29.762 -0.024 0.000 1.404 130 H HN 0.372 nan 8.280 nan 0.000 0.544 131 A N 1.179 124.038 122.820 0.066 0.000 1.897 131 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 131 A C 2.398 179.982 177.584 -0.001 0.000 1.181 131 A CA 1.060 53.109 52.037 0.020 0.000 0.620 131 A CB -0.431 18.572 19.000 0.004 0.000 0.821 131 A HN 0.319 nan 8.150 nan 0.000 0.443 132 Q N -0.505 119.286 119.800 -0.015 0.000 2.061 132 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 132 Q C 2.398 178.387 176.000 -0.018 0.000 0.984 132 Q CA 1.719 57.509 55.803 -0.022 0.000 0.846 132 Q CB -0.421 28.298 28.738 -0.033 0.000 0.902 132 Q HN 0.684 nan 8.270 nan 0.000 0.421 133 A N 0.451 123.260 122.820 -0.018 0.000 1.917 133 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 133 A C 2.024 179.610 177.584 0.003 0.000 1.182 133 A CA 1.444 53.477 52.037 -0.006 0.000 0.633 133 A CB -0.763 18.239 19.000 0.003 0.000 0.819 133 A HN 0.342 nan 8.150 nan 0.000 0.448 134 L N -0.660 120.569 121.223 0.010 0.000 2.093 134 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 134 L C 2.437 179.302 176.870 -0.008 0.000 1.085 134 L CA 1.586 56.427 54.840 0.001 0.000 0.755 134 L CB -0.585 41.472 42.059 -0.003 0.000 0.904 134 L HN 0.563 nan 8.230 nan 0.000 0.435 135 N N -0.188 118.505 118.700 -0.011 0.000 2.043 135 N HA -0.179 4.560 4.740 -0.000 0.000 0.193 135 N C 1.732 177.234 175.510 -0.014 0.000 1.037 135 N CA 1.547 54.588 53.050 -0.015 0.000 0.851 135 N CB -0.077 38.400 38.487 -0.016 0.000 1.027 135 N HN 0.020 nan 8.380 nan 0.000 0.422 136 V N 1.110 121.016 119.914 -0.013 0.000 2.343 136 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 136 V C 2.232 178.319 176.094 -0.011 0.000 1.051 136 V CA 1.156 63.449 62.300 -0.012 0.000 1.036 136 V CB -0.607 31.208 31.823 -0.012 0.000 0.654 136 V HN 0.384 nan 8.190 nan 0.000 0.451 137 I N 1.281 121.845 120.570 -0.010 0.000 2.264 137 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 137 I C 2.531 178.640 176.117 -0.013 0.000 1.111 137 I CA 2.017 63.311 61.300 -0.011 0.000 1.382 137 I CB -1.246 36.749 38.000 -0.009 0.000 1.060 137 I HN 0.603 nan 8.210 nan 0.000 0.418 138 Q N 0.391 120.183 119.800 -0.014 0.000 2.444 138 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 138 Q C 1.520 177.511 176.000 -0.015 0.000 0.948 138 Q CA 1.111 56.905 55.803 -0.015 0.000 0.946 138 Q CB -0.673 28.055 28.738 -0.017 0.000 1.027 138 Q HN 0.552 nan 8.270 nan 0.000 0.513 139 T N -2.624 111.922 114.554 -0.013 0.000 3.065 139 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 139 T C 0.444 175.138 174.700 -0.011 0.000 1.099 139 T CA -0.401 61.691 62.100 -0.012 0.000 1.063 139 T CB 0.045 68.906 68.868 -0.012 0.000 0.948 139 T HN 0.049 nan 8.240 nan 0.000 0.506 140 L N 3.800 125.016 121.223 -0.011 0.000 2.467 140 L HA 0.347 4.687 4.340 -0.000 0.000 0.270 140 L C 1.100 177.964 176.870 -0.010 0.000 1.205 140 L CA -0.219 54.615 54.840 -0.010 0.000 0.828 140 L CB 0.504 42.556 42.059 -0.011 0.000 1.101 140 L HN 0.491 nan 8.230 nan 0.000 0.479 141 S N 0.447 116.142 115.700 -0.008 0.000 2.560 141 S HA -0.028 4.442 4.470 -0.000 0.000 0.276 141 S C 0.807 175.402 174.600 -0.009 0.000 1.350 141 S CA -0.421 57.775 58.200 -0.008 0.000 1.024 141 S CB 0.320 63.517 63.200 -0.006 0.000 0.864 141 S HN 0.586 nan 8.310 nan 0.000 0.536 142 D N 1.822 122.216 120.400 -0.009 0.000 2.158 142 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 142 D C 1.834 178.128 176.300 -0.010 0.000 0.995 142 D CA 2.015 56.009 54.000 -0.010 0.000 0.846 142 D CB -0.311 40.484 40.800 -0.008 0.000 0.941 142 D HN 0.849 nan 8.370 nan 0.000 0.456 143 E N -0.024 120.172 120.200 -0.007 0.000 2.158 143 E HA -0.045 4.304 4.350 -0.000 0.000 0.191 143 E C 1.881 178.476 176.600 -0.009 0.000 0.982 143 E CA 0.096 56.493 56.400 -0.006 0.000 0.823 143 E CB -0.263 29.437 29.700 -0.001 0.000 0.766 143 E HN 0.131 nan 8.360 nan 0.000 0.468 144 L N 1.103 122.321 121.223 -0.009 0.000 2.093 144 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 144 L C 1.990 178.846 176.870 -0.023 0.000 1.085 144 L CA 1.814 56.647 54.840 -0.012 0.000 0.755 144 L CB -0.458 41.596 42.059 -0.008 0.000 0.904 144 L HN 0.086 nan 8.230 nan 0.000 0.435 145 Q N -1.024 118.763 119.800 -0.022 0.000 2.181 145 Q HA -0.194 4.145 4.340 -0.000 0.000 0.205 145 Q C 2.127 178.104 176.000 -0.038 0.000 0.980 145 Q CA 1.850 57.637 55.803 -0.027 0.000 0.862 145 Q CB -0.225 28.501 28.738 -0.021 0.000 0.905 145 Q HN 0.718 nan 8.270 nan 0.000 0.429 146 S N -0.337 115.343 115.700 -0.034 0.000 2.558 146 S HA 0.023 4.493 4.470 -0.000 0.000 0.217 146 S C 0.732 175.292 174.600 -0.066 0.000 0.975 146 S CA -0.346 57.830 58.200 -0.040 0.000 0.912 146 S CB 0.128 63.315 63.200 -0.021 0.000 0.776 146 S HN 0.130 nan 8.310 nan 0.000 0.526 147 R N 0.701 121.156 120.500 -0.074 0.000 2.489 147 R HA 0.264 4.604 4.340 -0.000 0.000 0.287 147 R C 1.710 177.834 176.300 -0.295 0.000 1.053 147 R CA 0.485 56.518 56.100 -0.112 0.000 1.036 147 R CB 0.194 30.459 30.300 -0.058 0.000 0.966 147 R HN 0.399 nan 8.270 nan 0.000 0.432 148 G N 3.246 111.671 108.800 -0.625 0.000 2.469 148 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 148 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 148 G C 0.869 175.187 174.900 -0.971 0.000 1.150 148 G CA 1.143 45.488 45.100 -1.258 0.000 0.763 148 G HN 0.845 nan 8.290 nan 0.000 0.561 149 D N 0.614 120.589 120.400 -0.708 0.000 2.144 149 D HA -0.076 4.563 4.640 -0.000 0.000 0.200 149 D C 2.470 178.691 176.300 -0.132 0.000 0.978 149 D CA 0.881 54.744 54.000 -0.228 0.000 0.833 149 D CB -0.886 39.900 40.800 -0.023 0.000 0.961 149 D HN 0.258 nan 8.370 nan 0.000 0.470 150 V N 0.934 120.769 119.914 -0.132 0.000 2.295 150 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 150 V C 2.570 178.620 176.094 -0.073 0.000 1.049 150 V CA 1.933 64.188 62.300 -0.075 0.000 1.024 150 V CB -0.561 31.224 31.823 -0.063 0.000 0.648 150 V HN 0.163 nan 8.190 nan 0.000 0.447 151 K N -0.434 119.900 120.400 -0.109 0.000 2.020 151 K HA -0.203 4.116 4.320 -0.000 0.000 0.212 151 K C 2.094 178.673 176.600 -0.035 0.000 1.050 151 K CA 1.388 57.631 56.287 -0.073 0.000 0.929 151 K CB -0.415 32.030 32.500 -0.092 0.000 0.714 151 K HN 0.192 nan 8.250 nan 0.000 0.443 152 L N 0.678 121.876 121.223 -0.041 0.000 2.081 152 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 152 L C 2.392 179.274 176.870 0.020 0.000 1.080 152 L CA 1.851 56.702 54.840 0.018 0.000 0.754 152 L CB -1.421 40.659 42.059 0.035 0.000 0.893 152 L HN 0.210 nan 8.230 nan 0.000 0.433 153 A N -0.998 121.824 122.820 0.004 0.000 1.929 153 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 153 A C 2.455 180.053 177.584 0.023 0.000 1.176 153 A CA 1.416 53.466 52.037 0.022 0.000 0.628 153 A CB -0.336 18.673 19.000 0.015 0.000 0.816 153 A HN 0.355 nan 8.150 nan 0.000 0.444 154 K N -0.117 120.287 120.400 0.006 0.000 2.057 154 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 154 K C 2.118 178.722 176.600 0.006 0.000 1.049 154 K CA 1.183 57.473 56.287 0.005 0.000 0.931 154 K CB -0.313 32.182 32.500 -0.007 0.000 0.714 154 K HN 0.347 nan 8.250 nan 0.000 0.440 155 A N 1.157 123.984 122.820 0.011 0.000 1.972 155 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 155 A C 1.771 179.360 177.584 0.009 0.000 1.169 155 A CA 2.129 54.175 52.037 0.015 0.000 0.635 155 A CB -0.628 18.390 19.000 0.030 0.000 0.810 155 A HN 0.572 nan 8.150 nan 0.000 0.446 156 D N -0.940 119.467 120.400 0.011 0.000 2.123 156 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 156 D C 1.841 178.106 176.300 -0.059 0.000 0.976 156 D CA 1.567 55.565 54.000 -0.004 0.000 0.831 156 D CB -0.404 40.414 40.800 0.031 0.000 0.974 156 D HN 0.380 nan 8.370 nan 0.000 0.469 157 C N 0.041 119.336 119.300 -0.008 0.000 2.413 157 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 157 C C 2.851 177.792 174.990 -0.082 0.000 1.228 157 C CA 0.462 59.473 59.018 -0.011 0.000 1.731 157 C CB -1.254 26.521 27.740 0.058 0.000 2.042 157 C HN 0.438 nan 8.230 nan 0.000 0.468 158 L N 0.063 121.250 121.223 -0.059 0.000 2.043 158 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 158 L C 2.583 179.368 176.870 -0.142 0.000 1.075 158 L CA 1.462 56.249 54.840 -0.089 0.000 0.752 158 L CB -0.743 41.286 42.059 -0.050 0.000 0.891 158 L HN 0.407 nan 8.230 nan 0.000 0.432 159 L N -0.595 120.584 121.223 -0.072 0.000 2.072 159 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 159 L C 2.616 179.425 176.870 -0.102 0.000 1.079 159 L CA 0.915 55.760 54.840 0.009 0.000 0.752 159 L CB -0.228 41.889 42.059 0.096 0.000 0.906 159 L HN 0.263 nan 8.230 nan 0.000 0.436 160 E N -1.179 118.895 120.200 -0.210 0.000 2.409 160 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 160 E C 1.602 178.047 176.600 -0.258 0.000 1.024 160 E CA 0.932 57.145 56.400 -0.312 0.000 0.861 160 E CB 0.028 29.239 29.700 -0.816 0.000 0.788 160 E HN 0.281 nan 8.360 nan 0.000 0.521 161 T N -0.748 113.648 114.554 -0.264 0.000 3.044 161 T HA 0.090 4.440 4.350 -0.000 0.000 0.260 161 T C -0.045 174.447 174.700 -0.347 0.000 1.019 161 T CA -0.168 61.799 62.100 -0.221 0.000 0.921 161 T CB 0.033 68.811 68.868 -0.150 0.000 1.053 161 T HN 0.046 nan 8.240 nan 0.000 0.533 162 K N 1.574 121.631 120.400 -0.571 0.000 3.161 162 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 162 K C -0.387 175.553 176.600 -1.100 0.000 1.115 162 K CA 0.375 55.940 56.287 -1.205 0.000 0.789 162 K CB -1.388 30.646 32.500 -0.776 0.000 1.256 162 K HN 0.499 nan 8.250 nan 0.000 0.492 163 Q N 0.185 119.546 119.800 -0.732 0.000 2.916 163 Q HA 0.176 4.516 4.340 -0.000 0.000 0.314 163 Q C 0.195 176.029 176.000 -0.277 0.000 1.194 163 Q CA -0.441 55.109 55.803 -0.421 0.000 1.079 163 Q CB 0.173 28.774 28.738 -0.229 0.000 1.322 163 Q HN 0.215 nan 8.270 nan 0.000 0.500 164 F N 0.299 120.208 119.950 -0.070 0.000 2.234 164 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 164 F C 2.074 177.854 175.800 -0.032 0.000 1.087 164 F CA 0.815 58.784 58.000 -0.051 0.000 1.340 164 F CB 0.030 39.004 39.000 -0.043 0.000 1.031 164 F HN 0.333 nan 8.300 nan 0.000 0.500 165 E N 0.077 120.349 120.200 0.119 0.000 2.107 165 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 165 E C 2.121 178.743 176.600 0.036 0.000 0.982 165 E CA 0.534 56.974 56.400 0.066 0.000 0.809 165 E CB -0.309 29.412 29.700 0.034 0.000 0.756 165 E HN 0.081 nan 8.360 nan 0.000 0.459 166 L N 0.240 121.467 121.223 0.008 0.000 1.994 166 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 166 L C 2.183 179.060 176.870 0.012 0.000 1.071 166 L CA 2.052 56.889 54.840 -0.005 0.000 0.745 166 L CB -1.349 40.689 42.059 -0.035 0.000 0.892 166 L HN 0.166 nan 8.230 nan 0.000 0.431 167 A N -1.532 121.304 122.820 0.026 0.000 1.883 167 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 167 A C 2.243 179.858 177.584 0.051 0.000 1.186 167 A CA 1.670 53.733 52.037 0.045 0.000 0.624 167 A CB -0.625 18.427 19.000 0.088 0.000 0.822 167 A HN 0.487 nan 8.150 nan 0.000 0.444 168 Q N -0.499 119.340 119.800 0.066 0.000 2.112 168 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 168 Q C 2.007 178.032 176.000 0.042 0.000 0.987 168 Q CA 2.262 58.095 55.803 0.050 0.000 0.858 168 Q CB -0.246 28.526 28.738 0.056 0.000 0.905 168 Q HN 0.867 nan 8.270 nan 0.000 0.420 169 E N -0.664 119.558 120.200 0.037 0.000 2.112 169 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 169 E C 2.059 178.679 176.600 0.033 0.000 0.979 169 E CA 0.283 56.701 56.400 0.030 0.000 0.814 169 E CB 0.069 29.781 29.700 0.020 0.000 0.762 169 E HN 0.164 nan 8.360 nan 0.000 0.460 170 L N 1.101 122.343 121.223 0.031 0.000 2.005 170 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 170 L C 2.175 179.082 176.870 0.060 0.000 1.072 170 L CA 1.530 56.389 54.840 0.033 0.000 0.744 170 L CB -0.650 41.422 42.059 0.022 0.000 0.895 170 L HN 0.207 nan 8.230 nan 0.000 0.433 171 L N -0.369 120.900 121.223 0.076 0.000 2.081 171 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 171 L C 2.491 179.476 176.870 0.191 0.000 1.080 171 L CA 1.272 56.197 54.840 0.141 0.000 0.754 171 L CB -0.874 41.221 42.059 0.061 0.000 0.893 171 L HN 0.405 nan 8.230 nan 0.000 0.433 172 A N -0.571 122.319 122.820 0.116 0.000 2.172 172 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 172 A C 2.063 179.697 177.584 0.084 0.000 1.154 172 A CA 1.727 53.828 52.037 0.106 0.000 0.701 172 A CB -0.712 18.327 19.000 0.065 0.000 0.789 172 A HN 0.533 nan 8.150 nan 0.000 0.465 173 T N -2.817 111.781 114.554 0.073 0.000 3.145 173 T HA 0.376 4.726 4.350 -0.000 0.000 0.255 173 T C 0.259 174.977 174.700 0.031 0.000 1.039 173 T CA -0.395 61.730 62.100 0.041 0.000 0.928 173 T CB -0.295 68.588 68.868 0.025 0.000 1.029 173 T HN 0.104 nan 8.240 nan 0.000 0.554 174 I N 3.798 124.396 120.570 0.048 0.000 2.396 174 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 174 I C -2.262 173.826 176.117 -0.049 0.000 1.056 174 I CA -2.948 58.351 61.300 -0.001 0.000 1.365 174 I CB 0.418 38.423 38.000 0.009 0.000 1.407 174 I HN 0.052 nan 8.210 nan 0.000 0.509 175 P HA 0.149 nan 4.420 nan 0.000 0.274 175 P C 1.147 178.420 177.300 -0.046 0.000 1.246 175 P CA -0.550 62.558 63.100 0.012 0.000 0.795 175 P CB 0.652 32.405 31.700 0.089 0.000 1.006 176 L N 0.057 121.237 121.223 -0.071 0.000 2.131 176 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 176 L C 1.175 177.975 176.870 -0.116 0.000 1.092 176 L CA 1.676 56.447 54.840 -0.115 0.000 0.759 176 L CB -1.253 40.758 42.059 -0.080 0.000 0.903 176 L HN 0.202 nan 8.230 nan 0.000 0.435 177 E N -1.336 118.798 120.200 -0.110 0.000 2.502 177 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 177 E C 0.863 177.289 176.600 -0.291 0.000 1.062 177 E CA 0.569 56.856 56.400 -0.190 0.000 0.867 177 E CB -0.331 29.237 29.700 -0.221 0.000 0.888 177 E HN 0.594 nan 8.360 nan 0.000 0.510 178 Y N 0.987 121.223 120.300 -0.107 0.000 2.467 178 Y HA 0.228 4.777 4.550 -0.001 0.000 0.250 178 Y C 0.295 176.113 175.900 -0.137 0.000 1.155 178 Y CA -0.320 57.726 58.100 -0.090 0.000 1.249 178 Y CB 0.567 38.984 38.460 -0.072 0.000 1.146 178 Y HN -0.004 nan 8.280 nan 0.000 0.524 179 Q N 2.499 122.229 119.800 -0.116 0.000 3.026 179 Q HA 0.068 4.408 4.340 -0.000 0.000 0.258 179 Q C -0.499 175.505 176.000 0.007 0.000 1.388 179 Q CA -0.318 55.313 55.803 -0.286 0.000 1.000 179 Q CB -0.146 28.258 28.738 -0.556 0.000 1.634 179 Q HN 0.391 nan 8.270 nan 0.000 0.571 180 D N -0.216 120.256 120.400 0.120 0.000 2.567 180 D HA -0.019 4.621 4.640 -0.000 0.000 0.275 180 D C 1.084 177.475 176.300 0.152 0.000 1.195 180 D CA -0.584 53.482 54.000 0.111 0.000 1.087 180 D CB 0.079 40.936 40.800 0.094 0.000 1.165 180 D HN 0.182 nan 8.370 nan 0.000 0.609 181 N N -0.018 118.743 118.700 0.102 0.000 2.205 181 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 181 N C 1.470 177.036 175.510 0.092 0.000 1.015 181 N CA 2.061 55.162 53.050 0.085 0.000 0.862 181 N CB -0.617 37.904 38.487 0.057 0.000 0.986 181 N HN 0.460 nan 8.380 nan 0.000 0.429 182 S N -0.237 115.527 115.700 0.108 0.000 2.395 182 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 182 S C 2.061 176.735 174.600 0.123 0.000 1.027 182 S CA 0.201 58.459 58.200 0.097 0.000 0.965 182 S CB -1.013 62.240 63.200 0.089 0.000 0.812 182 S HN 0.440 nan 8.310 nan 0.000 0.482 183 Y N 3.321 123.649 120.300 0.046 0.000 2.053 183 Y HA -0.200 4.350 4.550 0.000 0.000 0.277 183 Y C 2.183 178.101 175.900 0.031 0.000 1.159 183 Y CA 2.124 60.249 58.100 0.042 0.000 1.125 183 Y CB -0.543 37.950 38.460 0.054 0.000 0.969 183 Y HN 0.159 nan 8.280 nan 0.000 0.492 184 K N -0.316 120.145 120.400 0.101 0.000 2.089 184 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 184 K C 2.341 178.890 176.600 -0.086 0.000 1.048 184 K CA 1.814 58.091 56.287 -0.017 0.000 0.926 184 K CB -0.457 32.094 32.500 0.086 0.000 0.714 184 K HN 0.245 nan 8.250 nan 0.000 0.448 185 S N 0.958 116.635 115.700 -0.037 0.000 2.368 185 S HA -0.075 4.394 4.470 -0.000 0.000 0.225 185 S C 1.809 176.366 174.600 -0.072 0.000 1.030 185 S CA 0.854 59.029 58.200 -0.041 0.000 0.999 185 S CB -0.127 63.069 63.200 -0.005 0.000 0.844 185 S HN 0.092 nan 8.310 nan 0.000 0.459 186 L N 1.531 122.700 121.223 -0.090 0.000 2.079 186 L HA -0.007 4.332 4.340 -0.000 0.000 0.210 186 L C 1.975 178.752 176.870 -0.154 0.000 1.081 186 L CA 1.386 56.168 54.840 -0.096 0.000 0.752 186 L CB -0.872 41.138 42.059 -0.082 0.000 0.896 186 L HN 0.337 nan 8.230 nan 0.000 0.433 187 I N -1.209 119.200 120.570 -0.269 0.000 2.406 187 I HA -0.165 4.005 4.170 -0.000 0.000 0.249 187 I C 2.473 178.493 176.117 -0.161 0.000 1.122 187 I CA 1.086 62.221 61.300 -0.276 0.000 1.431 187 I CB -0.737 36.987 38.000 -0.460 0.000 1.087 187 I HN 0.181 nan 8.210 nan 0.000 0.424 188 A N 1.062 123.799 122.820 -0.137 0.000 1.898 188 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 188 A C 2.317 179.826 177.584 -0.125 0.000 1.181 188 A CA 1.462 53.434 52.037 -0.109 0.000 0.620 188 A CB -0.414 18.534 19.000 -0.085 0.000 0.819 188 A HN 0.290 nan 8.150 nan 0.000 0.442 189 K N -0.882 119.453 120.400 -0.109 0.000 2.057 189 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 189 K C 1.925 178.455 176.600 -0.118 0.000 1.049 189 K CA 1.381 57.597 56.287 -0.119 0.000 0.931 189 K CB -0.349 32.143 32.500 -0.014 0.000 0.714 189 K HN 0.404 nan 8.250 nan 0.000 0.440 190 L N 1.719 122.900 121.223 -0.071 0.000 2.017 190 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 190 L C 2.211 178.986 176.870 -0.158 0.000 1.073 190 L CA 1.898 56.690 54.840 -0.081 0.000 0.745 190 L CB -0.516 41.519 42.059 -0.039 0.000 0.894 190 L HN 0.079 nan 8.230 nan 0.000 0.432 191 E N -0.130 119.989 120.200 -0.134 0.000 2.086 191 E HA -0.256 4.093 4.350 -0.000 0.000 0.200 191 E C 2.093 178.594 176.600 -0.165 0.000 1.012 191 E CA 2.180 58.503 56.400 -0.128 0.000 0.812 191 E CB -0.567 29.071 29.700 -0.103 0.000 0.743 191 E HN 0.599 nan 8.360 nan 0.000 0.453 192 L N -0.310 120.778 121.223 -0.225 0.000 2.027 192 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 192 L C 2.673 179.351 176.870 -0.319 0.000 1.074 192 L CA 1.474 56.151 54.840 -0.273 0.000 0.745 192 L CB -0.685 41.174 42.059 -0.333 0.000 0.898 192 L HN 0.310 nan 8.230 nan 0.000 0.433 193 H N 0.184 119.051 119.070 -0.337 0.000 2.321 193 H HA -0.163 4.392 4.556 -0.000 0.000 0.300 193 H C 2.321 177.388 175.328 -0.435 0.000 1.087 193 H CA 1.504 57.243 56.048 -0.515 0.000 1.319 193 H CB -0.283 28.755 29.762 -1.207 0.000 1.379 193 H HN 0.465 nan 8.280 nan 0.000 0.501 194 Q N 0.590 120.221 119.800 -0.282 0.000 2.096 194 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 194 Q C 2.326 178.276 176.000 -0.084 0.000 0.982 194 Q CA 1.347 57.059 55.803 -0.151 0.000 0.850 194 Q CB -0.124 28.549 28.738 -0.108 0.000 0.901 194 Q HN 0.590 nan 8.270 nan 0.000 0.422 195 Q N 0.066 119.810 119.800 -0.093 0.000 2.079 195 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 195 Q C 2.135 178.112 176.000 -0.039 0.000 0.974 195 Q CA 1.099 56.867 55.803 -0.058 0.000 0.840 195 Q CB -0.192 28.507 28.738 -0.065 0.000 0.898 195 Q HN 0.390 nan 8.270 nan 0.000 0.430 196 A N 0.915 123.704 122.820 -0.052 0.000 2.131 196 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 196 A C 2.040 179.641 177.584 0.028 0.000 1.158 196 A CA 1.459 53.489 52.037 -0.012 0.000 0.665 196 A CB -0.412 18.585 19.000 -0.005 0.000 0.795 196 A HN 0.369 nan 8.150 nan 0.000 0.460 197 A N -0.988 121.848 122.820 0.027 0.000 2.251 197 A HA 0.211 4.531 4.320 -0.000 0.000 0.209 197 A C 0.596 178.224 177.584 0.073 0.000 1.187 197 A CA 0.215 52.295 52.037 0.071 0.000 0.823 197 A CB 0.141 19.187 19.000 0.077 0.000 0.846 197 A HN 0.291 nan 8.150 nan 0.000 0.486 198 E N 1.201 121.429 120.200 0.047 0.000 3.786 198 E HA 0.173 4.523 4.350 -0.000 0.000 0.215 198 E C -0.608 176.014 176.600 0.037 0.000 1.188 198 E CA -0.067 56.361 56.400 0.047 0.000 1.248 198 E CB 0.377 30.094 29.700 0.028 0.000 1.260 198 E HN 0.494 nan 8.360 nan 0.000 0.426 199 S N 0.202 115.930 115.700 0.045 0.000 2.672 199 S HA 0.422 4.892 4.470 -0.000 0.000 0.276 199 S C -1.361 173.256 174.600 0.028 0.000 1.207 199 S CA -1.065 57.153 58.200 0.030 0.000 1.002 199 S CB 1.637 64.856 63.200 0.031 0.000 0.998 199 S HN -0.049 nan 8.310 nan 0.000 0.542 200 P HA -0.139 nan 4.420 nan 0.000 0.216 200 P C 1.369 178.676 177.300 0.012 0.000 1.153 200 P CA 1.445 64.553 63.100 0.014 0.000 0.848 200 P CB 0.018 31.724 31.700 0.008 0.000 0.787 201 E N 0.550 120.756 120.200 0.010 0.000 2.058 201 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 201 E C 2.172 178.770 176.600 -0.003 0.000 0.997 201 E CA 1.271 57.672 56.400 0.002 0.000 0.801 201 E CB -1.214 28.487 29.700 0.001 0.000 0.746 201 E HN 0.133 nan 8.360 nan 0.000 0.450 202 L N -0.155 121.074 121.223 0.011 0.000 2.131 202 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 202 L C 2.542 179.423 176.870 0.019 0.000 1.092 202 L CA 1.289 56.133 54.840 0.007 0.000 0.759 202 L CB -0.284 41.819 42.059 0.073 0.000 0.903 202 L HN 0.132 nan 8.230 nan 0.000 0.435 203 K N 0.578 120.998 120.400 0.034 0.000 2.026 203 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 203 K C 2.167 178.777 176.600 0.016 0.000 1.048 203 K CA 1.477 57.785 56.287 0.034 0.000 0.929 203 K CB -0.067 32.453 32.500 0.032 0.000 0.713 203 K HN 0.291 nan 8.250 nan 0.000 0.439 204 R N -0.003 120.500 120.500 0.005 0.000 2.080 204 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 204 R C 1.920 178.213 176.300 -0.011 0.000 1.137 204 R CA 1.641 57.740 56.100 -0.002 0.000 0.943 204 R CB -0.968 29.329 30.300 -0.004 0.000 0.846 204 R HN 0.022 nan 8.270 nan 0.000 0.431 205 L N 1.648 122.855 121.223 -0.027 0.000 2.042 205 L HA -0.114 4.225 4.340 -0.000 0.000 0.210 205 L C 2.437 179.281 176.870 -0.044 0.000 1.076 205 L CA 1.722 56.532 54.840 -0.050 0.000 0.749 205 L CB -0.967 41.037 42.059 -0.093 0.000 0.893 205 L HN 0.311 nan 8.230 nan 0.000 0.432 206 E N -1.007 119.175 120.200 -0.029 0.000 2.058 206 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 206 E C 2.124 178.737 176.600 0.021 0.000 0.997 206 E CA 1.263 57.670 56.400 0.012 0.000 0.801 206 E CB 0.009 29.746 29.700 0.062 0.000 0.746 206 E HN 0.538 nan 8.360 nan 0.000 0.450 207 Q N 0.241 120.051 119.800 0.016 0.000 2.172 207 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 207 Q C 1.913 177.917 176.000 0.006 0.000 0.964 207 Q CA 0.840 56.652 55.803 0.015 0.000 0.855 207 Q CB -0.203 28.543 28.738 0.014 0.000 0.918 207 Q HN 0.377 nan 8.270 nan 0.000 0.444 208 E N 0.894 121.093 120.200 -0.002 0.000 2.033 208 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 208 E C 1.868 178.464 176.600 -0.007 0.000 1.011 208 E CA 0.994 57.389 56.400 -0.008 0.000 0.815 208 E CB -0.061 29.630 29.700 -0.015 0.000 0.755 208 E HN 0.157 nan 8.360 nan 0.000 0.451 209 L N 0.219 121.439 121.223 -0.005 0.000 2.362 209 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 209 L C 1.931 178.808 176.870 0.011 0.000 1.134 209 L CA 1.709 56.551 54.840 0.002 0.000 0.807 209 L CB -0.335 41.730 42.059 0.009 0.000 0.927 209 L HN 0.213 nan 8.230 nan 0.000 0.447 210 A N -0.832 121.997 122.820 0.015 0.000 1.898 210 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 210 A C 2.368 179.957 177.584 0.008 0.000 1.183 210 A CA 1.057 53.106 52.037 0.020 0.000 0.622 210 A CB -0.833 18.183 19.000 0.026 0.000 0.824 210 A HN 0.445 nan 8.150 nan 0.000 0.444 211 A N -1.081 121.740 122.820 0.001 0.000 2.121 211 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 211 A C 1.127 178.702 177.584 -0.016 0.000 1.154 211 A CA 0.988 53.022 52.037 -0.006 0.000 0.679 211 A CB -0.193 18.803 19.000 -0.007 0.000 0.795 211 A HN 0.415 nan 8.150 nan 0.000 0.458 212 N N -0.976 117.712 118.700 -0.020 0.000 2.703 212 N HA 0.193 4.933 4.740 -0.000 0.000 0.283 212 N C -2.519 172.963 175.510 -0.046 0.000 1.851 212 N CA -0.866 52.160 53.050 -0.039 0.000 0.826 212 N CB 1.076 39.539 38.487 -0.041 0.000 1.239 212 N HN 0.029 nan 8.380 nan 0.000 0.495 213 P HA -0.033 nan 4.420 nan 0.000 0.220 213 P C 0.263 177.527 177.300 -0.061 0.000 1.148 213 P CA 1.256 64.345 63.100 -0.019 0.000 0.803 213 P CB 0.368 32.066 31.700 -0.003 0.000 0.782 214 D N -2.149 118.144 120.400 -0.178 0.000 2.368 214 D HA 0.013 4.653 4.640 -0.000 0.000 0.218 214 D C 0.265 176.137 176.300 -0.713 0.000 1.112 214 D CA 0.013 53.740 54.000 -0.454 0.000 0.834 214 D CB -0.323 40.237 40.800 -0.401 0.000 0.953 214 D HN 0.104 nan 8.370 nan 0.000 0.505 215 N N 1.129 119.626 118.700 -0.338 0.000 2.402 215 N HA -0.036 4.704 4.740 -0.000 0.000 0.259 215 N C 0.425 175.880 175.510 -0.091 0.000 1.167 215 N CA -0.188 52.721 53.050 -0.234 0.000 0.949 215 N CB 0.208 38.634 38.487 -0.102 0.000 1.212 215 N HN -0.129 nan 8.380 nan 0.000 0.493 216 F N 1.558 121.503 119.950 -0.009 0.000 2.293 216 F HA 0.074 4.600 4.527 -0.000 0.000 0.297 216 F C 2.194 177.991 175.800 -0.005 0.000 1.089 216 F CA 0.313 58.309 58.000 -0.007 0.000 1.377 216 F CB -0.277 38.717 39.000 -0.010 0.000 1.051 216 F HN 0.540 nan 8.300 nan 0.000 0.511 217 E N 0.054 120.348 120.200 0.156 0.000 2.077 217 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 217 E C 2.141 178.776 176.600 0.058 0.000 0.989 217 E CA 0.832 57.285 56.400 0.089 0.000 0.800 217 E CB -0.135 29.595 29.700 0.050 0.000 0.746 217 E HN 0.161 nan 8.360 nan 0.000 0.452 218 L N 0.461 121.708 121.223 0.040 0.000 2.131 218 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 218 L C 2.204 179.085 176.870 0.020 0.000 1.092 218 L CA 1.647 56.495 54.840 0.015 0.000 0.759 218 L CB -0.872 41.186 42.059 -0.001 0.000 0.903 218 L HN 0.095 nan 8.230 nan 0.000 0.435 219 A N -1.581 121.281 122.820 0.071 0.000 1.873 219 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 219 A C 2.491 180.108 177.584 0.055 0.000 1.186 219 A CA 1.673 53.758 52.037 0.080 0.000 0.616 219 A CB -1.272 17.825 19.000 0.161 0.000 0.823 219 A HN 0.497 nan 8.150 nan 0.000 0.442 220 C N -0.395 118.946 119.300 0.067 0.000 2.385 220 C HA -0.172 4.288 4.460 -0.000 0.000 0.275 220 C C 2.681 177.682 174.990 0.018 0.000 1.207 220 C CA 1.445 60.492 59.018 0.049 0.000 1.760 220 C CB -1.481 26.291 27.740 0.053 0.000 2.051 220 C HN 0.697 nan 8.230 nan 0.000 0.467 221 E N 0.154 120.355 120.200 0.001 0.000 2.106 221 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 221 E C 1.994 178.549 176.600 -0.075 0.000 0.984 221 E CA 0.986 57.372 56.400 -0.025 0.000 0.806 221 E CB -0.289 29.398 29.700 -0.023 0.000 0.750 221 E HN 0.537 nan 8.360 nan 0.000 0.458 222 L N 1.007 122.159 121.223 -0.118 0.000 2.056 222 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 222 L C 2.213 178.886 176.870 -0.329 0.000 1.078 222 L CA 1.946 56.613 54.840 -0.287 0.000 0.749 222 L CB -0.631 41.230 42.059 -0.330 0.000 0.901 222 L HN 0.034 nan 8.230 nan 0.000 0.433 223 A N -1.055 121.701 122.820 -0.105 0.000 1.940 223 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 223 A C 2.272 179.882 177.584 0.045 0.000 1.176 223 A CA 2.057 54.122 52.037 0.046 0.000 0.631 223 A CB -1.112 17.943 19.000 0.092 0.000 0.814 223 A HN 0.327 nan 8.150 nan 0.000 0.446 224 V N -0.156 119.761 119.914 0.006 0.000 2.453 224 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 224 V C 2.669 178.773 176.094 0.017 0.000 1.048 224 V CA 1.870 64.179 62.300 0.015 0.000 1.049 224 V CB -0.573 31.254 31.823 0.007 0.000 0.672 224 V HN 0.546 nan 8.190 nan 0.000 0.457 225 Q N -1.236 118.551 119.800 -0.021 0.000 2.123 225 Q HA -0.131 4.209 4.340 -0.000 0.000 0.199 225 Q C 2.197 178.241 176.000 0.073 0.000 0.966 225 Q CA 1.365 57.162 55.803 -0.011 0.000 0.845 225 Q CB -0.425 28.272 28.738 -0.068 0.000 0.907 225 Q HN 0.622 nan 8.270 nan 0.000 0.439 226 Y N 2.071 122.381 120.300 0.017 0.000 2.114 226 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 226 Y C 2.220 178.125 175.900 0.008 0.000 1.165 226 Y CA 1.034 59.143 58.100 0.015 0.000 1.148 226 Y CB -0.946 37.517 38.460 0.004 0.000 0.972 226 Y HN 0.326 nan 8.280 nan 0.000 0.504 227 N N 0.519 119.319 118.700 0.167 0.000 2.272 227 N HA -0.211 4.529 4.740 -0.000 0.000 0.185 227 N C 1.507 177.051 175.510 0.056 0.000 1.014 227 N CA 1.298 54.388 53.050 0.066 0.000 0.870 227 N CB -0.112 38.391 38.487 0.027 0.000 0.975 227 N HN 0.538 nan 8.380 nan 0.000 0.433 228 Q N 0.026 119.873 119.800 0.078 0.000 2.230 228 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 228 Q C 1.677 177.742 176.000 0.108 0.000 0.963 228 Q CA 1.183 57.029 55.803 0.073 0.000 0.866 228 Q CB 0.310 29.086 28.738 0.063 0.000 0.931 228 Q HN 0.433 nan 8.270 nan 0.000 0.452 229 V N -4.576 115.424 119.914 0.143 0.000 3.376 229 V HA 0.503 4.623 4.120 -0.000 0.000 0.313 229 V C 0.843 177.101 176.094 0.273 0.000 1.393 229 V CA 0.396 62.816 62.300 0.201 0.000 1.125 229 V CB 0.056 31.982 31.823 0.172 0.000 1.037 229 V HN 0.311 nan 8.190 nan 0.000 0.440 230 G N 1.618 110.505 108.800 0.146 0.000 2.143 230 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.249 230 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.249 230 G C 0.493 175.398 174.900 0.009 0.000 0.981 230 G CA 0.331 45.444 45.100 0.022 0.000 0.665 230 G HN 0.577 nan 8.290 nan 0.000 0.528 231 R N 0.577 121.094 120.500 0.029 0.000 4.031 231 R HA 0.217 4.556 4.340 -0.000 0.000 0.269 231 R C 0.842 177.056 176.300 -0.143 0.000 1.668 231 R CA -0.113 55.933 56.100 -0.090 0.000 1.432 231 R CB -0.002 30.184 30.300 -0.191 0.000 1.374 231 R HN 0.293 nan 8.270 nan 0.000 0.681 232 D N 0.881 121.219 120.400 -0.103 0.000 2.224 232 D HA -0.178 4.462 4.640 -0.000 0.000 0.205 232 D C 1.536 177.738 176.300 -0.164 0.000 0.965 232 D CA 1.034 54.967 54.000 -0.112 0.000 0.852 232 D CB 0.406 41.133 40.800 -0.122 0.000 0.947 232 D HN 0.491 nan 8.370 nan 0.000 0.494 233 E N 1.472 121.591 120.200 -0.136 0.000 2.031 233 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 233 E C 1.735 178.248 176.600 -0.145 0.000 0.994 233 E CA 1.038 57.377 56.400 -0.102 0.000 0.800 233 E CB 0.137 29.829 29.700 -0.012 0.000 0.752 233 E HN 0.194 nan 8.360 nan 0.000 0.447 234 E N 0.207 120.288 120.200 -0.198 0.000 2.058 234 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 234 E C 2.061 178.602 176.600 -0.097 0.000 0.997 234 E CA 1.067 57.320 56.400 -0.245 0.000 0.801 234 E CB -0.228 29.088 29.700 -0.640 0.000 0.746 234 E HN 0.419 nan 8.360 nan 0.000 0.450 235 A N 0.802 123.597 122.820 -0.043 0.000 1.903 235 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 235 A C 2.138 179.734 177.584 0.021 0.000 1.191 235 A CA 1.529 53.672 52.037 0.176 0.000 0.638 235 A CB -0.615 18.446 19.000 0.101 0.000 0.823 235 A HN 0.188 nan 8.150 nan 0.000 0.451 236 L N -1.936 119.150 121.223 -0.229 0.000 2.202 236 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 236 L C 2.527 179.216 176.870 -0.303 0.000 1.083 236 L CA 1.110 55.678 54.840 -0.453 0.000 0.790 236 L CB -0.323 41.029 42.059 -1.178 0.000 0.942 236 L HN 0.494 nan 8.230 nan 0.000 0.452 237 E N 0.977 121.038 120.200 -0.232 0.000 2.058 237 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 237 E C 2.081 178.830 176.600 0.249 0.000 0.997 237 E CA 1.485 57.996 56.400 0.185 0.000 0.801 237 E CB -0.226 29.593 29.700 0.199 0.000 0.746 237 E HN 0.242 nan 8.360 nan 0.000 0.450 238 L N -0.355 120.973 121.223 0.175 0.000 2.042 238 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 238 L C 2.019 178.993 176.870 0.173 0.000 1.076 238 L CA 1.438 56.391 54.840 0.188 0.000 0.749 238 L CB -0.397 41.792 42.059 0.216 0.000 0.893 238 L HN 0.248 nan 8.230 nan 0.000 0.432 239 L N -1.410 119.934 121.223 0.202 0.000 2.109 239 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 239 L C 2.169 179.118 176.870 0.133 0.000 1.086 239 L CA 1.596 56.544 54.840 0.180 0.000 0.760 239 L CB -1.346 40.910 42.059 0.328 0.000 0.910 239 L HN 0.542 nan 8.230 nan 0.000 0.437 240 W N 1.031 122.398 121.300 0.113 0.000 2.318 240 W HA -0.302 4.358 4.660 0.000 0.000 0.313 240 W C 1.966 178.500 176.519 0.025 0.000 1.221 240 W CA 1.969 59.361 57.345 0.079 0.000 1.266 240 W CB -0.327 29.338 29.460 0.342 0.000 1.150 240 W HN 0.327 nan 8.180 nan 0.000 0.496 241 N N 0.360 119.073 118.700 0.022 0.000 2.364 241 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 241 N C 1.678 177.068 175.510 -0.201 0.000 1.022 241 N CA 1.559 54.541 53.050 -0.113 0.000 0.883 241 N CB -0.255 38.266 38.487 0.057 0.000 0.965 241 N HN 0.205 nan 8.380 nan 0.000 0.438 242 I N 0.291 120.748 120.570 -0.188 0.000 2.339 242 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 242 I C 1.860 177.740 176.117 -0.394 0.000 1.096 242 I CA 0.645 61.779 61.300 -0.277 0.000 1.408 242 I CB -0.105 37.687 38.000 -0.347 0.000 1.092 242 I HN 0.077 nan 8.210 nan 0.000 0.423 243 L N 1.378 122.333 121.223 -0.447 0.000 2.083 243 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 243 L C 2.536 179.065 176.870 -0.568 0.000 1.083 243 L CA 1.479 56.026 54.840 -0.489 0.000 0.752 243 L CB -0.599 41.147 42.059 -0.522 0.000 0.899 243 L HN 0.330 nan 8.230 nan 0.000 0.433 244 K N -0.663 119.236 120.400 -0.834 0.000 2.439 244 K HA -0.045 4.274 4.320 -0.000 0.000 0.197 244 K C 1.545 177.911 176.600 -0.390 0.000 1.041 244 K CA 0.946 56.787 56.287 -0.743 0.000 0.970 244 K CB -0.085 31.816 32.500 -0.998 0.000 0.773 244 K HN 0.138 nan 8.250 nan 0.000 0.479 245 V N 0.548 120.268 119.914 -0.323 0.000 2.575 245 V HA -0.008 4.112 4.120 -0.000 0.000 0.242 245 V C 0.244 176.233 176.094 -0.176 0.000 1.045 245 V CA 0.581 62.764 62.300 -0.195 0.000 1.065 245 V CB -0.353 31.392 31.823 -0.131 0.000 0.717 245 V HN 0.476 nan 8.190 nan 0.000 0.467 246 N N 0.249 118.814 118.700 -0.226 0.000 2.664 246 N HA 0.201 4.940 4.740 -0.000 0.000 0.268 246 N C 0.084 175.456 175.510 -0.229 0.000 1.222 246 N CA -0.316 52.620 53.050 -0.190 0.000 0.805 246 N CB 1.084 39.472 38.487 -0.165 0.000 1.399 246 N HN -0.137 nan 8.380 nan 0.000 0.547 247 L N 1.656 122.770 121.223 -0.182 0.000 2.187 247 L HA 0.076 4.416 4.340 -0.000 0.000 0.213 247 L C 2.002 178.787 176.870 -0.142 0.000 1.100 247 L CA 1.971 56.711 54.840 -0.167 0.000 0.765 247 L CB -1.129 40.868 42.059 -0.104 0.000 0.904 247 L HN 0.728 nan 8.230 nan 0.000 0.437 248 G N -1.150 107.580 108.800 -0.115 0.000 2.985 248 G HA2 0.195 4.155 3.960 -0.000 0.000 0.209 248 G HA3 0.195 4.155 3.960 -0.000 0.000 0.209 248 G C 0.786 175.621 174.900 -0.108 0.000 1.165 248 G CA 0.355 45.404 45.100 -0.084 0.000 0.776 248 G HN 0.447 nan 8.290 nan 0.000 0.541 249 A N 0.009 122.704 122.820 -0.208 0.000 2.584 249 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 249 A C 1.129 178.615 177.584 -0.164 0.000 1.043 249 A CA 0.736 52.580 52.037 -0.322 0.000 0.756 249 A CB -0.046 18.488 19.000 -0.775 0.000 0.963 249 A HN 0.582 nan 8.150 nan 0.000 0.511 250 Q N 0.438 120.252 119.800 0.023 0.000 2.468 250 Q HA -0.217 4.123 4.340 -0.000 0.000 0.289 250 Q C 0.116 176.138 176.000 0.036 0.000 1.299 250 Q CA 1.927 57.789 55.803 0.099 0.000 0.838 250 Q CB -2.190 26.617 28.738 0.115 0.000 1.195 250 Q HN 1.331 nan 8.270 nan 0.000 0.456 251 D N -2.010 118.403 120.400 0.023 0.000 2.689 251 D HA -0.158 4.481 4.640 -0.000 0.000 0.237 251 D C 0.930 177.229 176.300 -0.002 0.000 1.148 251 D CA 2.272 56.278 54.000 0.011 0.000 0.656 251 D CB -1.133 39.680 40.800 0.021 0.000 1.050 251 D HN 1.296 nan 8.370 nan 0.000 0.426 252 G N -0.293 108.494 108.800 -0.021 0.000 2.189 252 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.267 252 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.267 252 G C 0.803 175.695 174.900 -0.012 0.000 0.975 252 G CA 0.670 45.757 45.100 -0.022 0.000 0.644 252 G HN 0.563 nan 8.290 nan 0.000 0.537 253 E N -0.543 119.653 120.200 -0.006 0.000 2.152 253 E HA 0.061 4.411 4.350 -0.000 0.000 0.192 253 E C 2.586 179.190 176.600 0.007 0.000 0.983 253 E CA 1.086 57.493 56.400 0.012 0.000 0.818 253 E CB 0.001 29.718 29.700 0.029 0.000 0.758 253 E HN 0.456 nan 8.360 nan 0.000 0.467 254 V N 1.350 121.239 119.914 -0.041 0.000 2.323 254 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 254 V C 2.365 178.452 176.094 -0.012 0.000 1.041 254 V CA 1.446 63.715 62.300 -0.052 0.000 1.025 254 V CB -0.343 31.367 31.823 -0.188 0.000 0.656 254 V HN 0.165 nan 8.190 nan 0.000 0.451 255 K N 0.497 120.865 120.400 -0.054 0.000 2.103 255 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 255 K C 2.293 178.956 176.600 0.104 0.000 1.048 255 K CA 1.788 58.068 56.287 -0.012 0.000 0.930 255 K CB -0.135 32.339 32.500 -0.044 0.000 0.716 255 K HN 0.438 nan 8.250 nan 0.000 0.444 256 K N 0.206 120.648 120.400 0.070 0.000 2.057 256 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 256 K C 2.099 178.761 176.600 0.104 0.000 1.050 256 K CA 1.877 58.212 56.287 0.080 0.000 0.935 256 K CB -0.310 32.219 32.500 0.048 0.000 0.715 256 K HN 0.149 nan 8.250 nan 0.000 0.439 257 T N -0.373 114.244 114.554 0.105 0.000 2.812 257 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 257 T C 0.948 175.734 174.700 0.143 0.000 1.042 257 T CA 0.270 62.430 62.100 0.100 0.000 1.140 257 T CB -0.428 68.484 68.868 0.073 0.000 0.870 257 T HN 0.246 nan 8.240 nan 0.000 0.445 261 I N 1.765 122.301 120.570 -0.056 0.000 2.163 261 I HA -0.129 4.040 4.170 -0.000 0.000 0.243 261 I C 2.513 178.547 176.117 -0.137 0.000 1.085 261 I CA 1.253 62.487 61.300 -0.110 0.000 1.347 261 I CB -0.836 37.069 38.000 -0.158 0.000 1.044 261 I HN 0.086 nan 8.210 nan 0.000 0.408 262 L N 0.095 121.210 121.223 -0.180 0.000 2.017 262 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 262 L C 2.671 179.496 176.870 -0.076 0.000 1.073 262 L CA 1.811 56.559 54.840 -0.154 0.000 0.745 262 L CB -0.813 41.158 42.059 -0.146 0.000 0.894 262 L HN 0.368 nan 8.230 nan 0.000 0.432 263 S N 0.055 115.728 115.700 -0.044 0.000 2.399 263 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 263 S C 2.158 176.740 174.600 -0.031 0.000 1.022 263 S CA 0.810 58.997 58.200 -0.023 0.000 0.983 263 S CB -0.465 62.733 63.200 -0.004 0.000 0.803 263 S HN 0.351 nan 8.310 nan 0.000 0.480 264 A N 1.698 124.494 122.820 -0.040 0.000 1.933 264 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 264 A C 2.172 179.725 177.584 -0.052 0.000 1.175 264 A CA 1.387 53.400 52.037 -0.040 0.000 0.628 264 A CB -0.636 18.338 19.000 -0.042 0.000 0.814 264 A HN 0.483 nan 8.150 nan 0.000 0.444 265 L N -1.635 119.547 121.223 -0.067 0.000 2.240 265 L HA 0.224 4.564 4.340 -0.000 0.000 0.211 265 L C 1.453 178.288 176.870 -0.058 0.000 1.106 265 L CA 1.416 56.211 54.840 -0.075 0.000 0.793 265 L CB -1.982 40.023 42.059 -0.091 0.000 0.927 265 L HN 0.701 nan 8.230 nan 0.000 0.446 266 G N -0.944 107.828 108.800 -0.046 0.000 2.707 266 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 266 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 266 G C 0.301 175.179 174.900 -0.036 0.000 1.315 266 G CA -0.236 44.843 45.100 -0.035 0.000 0.832 266 G HN 0.070 nan 8.290 nan 0.000 0.573 267 Q N 0.062 119.843 119.800 -0.031 0.000 2.297 267 Q HA -0.010 4.329 4.340 -0.000 0.000 0.204 267 Q C 2.704 178.682 176.000 -0.035 0.000 0.962 267 Q CA 2.017 57.801 55.803 -0.032 0.000 0.879 267 Q CB -0.389 28.332 28.738 -0.028 0.000 0.947 267 Q HN 1.007 nan 8.270 nan 0.000 0.462 268 G N 1.306 110.086 108.800 -0.034 0.000 2.403 268 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 268 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 268 G C 0.923 175.798 174.900 -0.042 0.000 1.154 268 G CA -0.121 44.958 45.100 -0.035 0.000 0.784 268 G HN 0.250 nan 8.290 nan 0.000 0.538 269 N N 1.214 119.885 118.700 -0.048 0.000 2.440 269 N HA 0.215 4.955 4.740 -0.000 0.000 0.265 269 N C 1.379 176.858 175.510 -0.051 0.000 1.239 269 N CA 0.485 53.501 53.050 -0.056 0.000 0.909 269 N CB 1.414 39.861 38.487 -0.066 0.000 1.066 269 N HN 0.085 nan 8.380 nan 0.000 0.474 270 A N 5.432 128.222 122.820 -0.051 0.000 1.929 270 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 270 A C 2.085 179.640 177.584 -0.049 0.000 1.176 270 A CA 0.631 52.637 52.037 -0.052 0.000 0.628 270 A CB -0.199 18.770 19.000 -0.051 0.000 0.816 270 A HN 0.696 nan 8.150 nan 0.000 0.444 271 I N 0.440 120.993 120.570 -0.029 0.000 2.099 271 I HA -0.268 3.901 4.170 -0.000 0.000 0.239 271 I C 3.006 179.167 176.117 0.074 0.000 1.066 271 I CA 1.393 62.710 61.300 0.029 0.000 1.324 271 I CB -1.698 36.327 38.000 0.041 0.000 1.037 271 I HN 0.352 nan 8.210 nan 0.000 0.401 272 A N 0.299 123.126 122.820 0.011 0.000 1.903 272 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 272 A C 2.573 180.151 177.584 -0.011 0.000 1.191 272 A CA 2.691 54.719 52.037 -0.014 0.000 0.638 272 A CB -1.055 17.912 19.000 -0.055 0.000 0.823 272 A HN 0.487 nan 8.150 nan 0.000 0.451 273 S N -0.646 115.032 115.700 -0.037 0.000 2.382 273 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 273 S C 1.995 176.541 174.600 -0.090 0.000 1.027 273 S CA 1.482 59.649 58.200 -0.055 0.000 0.991 273 S CB -0.258 62.905 63.200 -0.061 0.000 0.823 273 S HN 0.721 nan 8.310 nan 0.000 0.469 274 K N 0.319 120.637 120.400 -0.137 0.000 2.026 274 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 274 K C 1.723 178.093 176.600 -0.384 0.000 1.048 274 K CA 1.506 57.618 56.287 -0.291 0.000 0.929 274 K CB -0.322 31.944 32.500 -0.390 0.000 0.713 274 K HN 0.376 nan 8.250 nan 0.000 0.439 275 Y N 0.769 120.989 120.300 -0.134 0.000 2.263 275 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 275 Y C 2.569 178.503 175.900 0.057 0.000 1.130 275 Y CA 1.178 59.227 58.100 -0.086 0.000 1.179 275 Y CB -0.096 38.277 38.460 -0.145 0.000 0.998 275 Y HN 0.047 nan 8.280 nan 0.000 0.532 276 R N -0.041 120.539 120.500 0.132 0.000 2.083 276 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 276 R C 2.341 178.724 176.300 0.138 0.000 1.137 276 R CA 1.559 57.754 56.100 0.159 0.000 0.951 276 R CB -0.258 30.081 30.300 0.064 0.000 0.851 276 R HN 0.314 nan 8.270 nan 0.000 0.434 277 R N 0.407 120.920 120.500 0.022 0.000 2.081 277 R HA -0.168 4.171 4.340 -0.000 0.000 0.235 277 R C 2.397 178.711 176.300 0.023 0.000 1.131 277 R CA 1.561 57.664 56.100 0.006 0.000 0.960 277 R CB -0.220 30.035 30.300 -0.074 0.000 0.856 277 R HN 0.375 nan 8.270 nan 0.000 0.436 278 Q N 0.298 120.022 119.800 -0.127 0.000 2.030 278 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 278 Q C 2.182 178.201 176.000 0.032 0.000 0.986 278 Q CA 1.467 57.079 55.803 -0.319 0.000 0.843 278 Q CB -0.180 27.950 28.738 -1.014 0.000 0.904 278 Q HN 0.169 nan 8.270 nan 0.000 0.420 279 L N -0.428 120.943 121.223 0.246 0.000 2.046 279 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 279 L C 2.108 179.151 176.870 0.289 0.000 1.077 279 L CA 1.777 56.854 54.840 0.395 0.000 0.747 279 L CB -0.771 41.543 42.059 0.425 0.000 0.896 279 L HN 0.220 nan 8.230 nan 0.000 0.432 280 Y N 0.349 120.737 120.300 0.146 0.000 2.207 280 Y HA -0.276 4.274 4.550 -0.000 0.000 0.287 280 Y C 2.781 178.741 175.900 0.099 0.000 1.156 280 Y CA 1.945 60.108 58.100 0.105 0.000 1.182 280 Y CB -0.390 38.113 38.460 0.071 0.000 0.979 280 Y HN 0.492 nan 8.280 nan 0.000 0.521 281 S N -0.059 115.781 115.700 0.233 0.000 2.474 281 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 281 S C 1.542 176.194 174.600 0.088 0.000 0.997 281 S CA 1.258 59.551 58.200 0.154 0.000 0.949 281 S CB -1.054 62.236 63.200 0.150 0.000 0.766 281 S HN 0.681 nan 8.310 nan 0.000 0.517 282 I N -2.425 118.210 120.570 0.108 0.000 4.154 282 I HA 0.419 4.589 4.170 -0.000 0.000 0.334 282 I C -0.401 175.721 176.117 0.008 0.000 1.371 282 I CA -0.760 60.581 61.300 0.068 0.000 1.110 282 I CB 0.049 38.116 38.000 0.111 0.000 1.085 282 I HN 0.003 nan 8.210 nan 0.000 0.398 283 L N 1.908 123.114 121.223 -0.029 0.000 2.483 283 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 283 L C 0.353 177.225 176.870 0.004 0.000 1.213 283 L CA 0.053 54.864 54.840 -0.047 0.000 0.843 283 L CB -0.203 41.761 42.059 -0.159 0.000 1.107 283 L HN 0.299 nan 8.230 nan 0.000 0.487 284 Y N 0.000 120.241 120.300 -0.099 0.000 2.660 284 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 284 Y CA 0.000 58.054 58.100 -0.076 0.000 1.940 284 Y CB 0.000 38.425 38.460 -0.059 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758