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 2hd0_1_D DATA FIRST_RESID 2 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQASLLKVP DATA SEQUENCE YFVRVQGLLR ICALARKIAG GHYVQMAIIK LGALTGTYVY NHLTPLRDWA DATA SEQUENCE HNGLRDLAVA VEPVVFSRME TKLITWGADT AACGDIINGL PVSARRGQEI DATA SEQUENCE LLGPADGMVS KGWRLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.088 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.251 63.200 0.084 0.000 0.593 3 H N 1.599 120.688 119.070 0.032 0.000 2.462 3 H HA 0.353 4.913 4.556 0.006 0.000 0.292 3 H C 0.991 176.329 175.328 0.017 0.000 1.049 3 H CA 1.561 57.622 56.048 0.022 0.000 1.334 3 H CB 0.055 29.829 29.762 0.021 0.000 1.404 3 H HN 0.246 nan 8.280 nan 0.000 0.544 95 A N 1.740 124.515 122.820 -0.075 0.000 2.704 95 A HA -0.196 4.128 4.320 0.007 0.000 0.299 95 A C 0.257 177.829 177.584 -0.020 0.000 1.507 95 A CA 1.269 53.261 52.037 -0.075 0.000 0.776 95 A CB -1.771 17.190 19.000 -0.064 0.000 1.027 95 A HN 0.387 nan 8.150 nan 0.000 0.475 96 S N -1.016 114.681 115.700 -0.004 0.000 2.489 96 S HA 0.648 5.122 4.470 0.007 0.000 0.291 96 S C 1.121 175.720 174.600 -0.001 0.000 1.151 96 S CA -0.336 57.870 58.200 0.010 0.000 1.082 96 S CB 0.743 63.967 63.200 0.041 0.000 1.019 96 S HN 0.626 nan 8.310 nan 0.000 0.492 97 L N 3.554 124.772 121.223 -0.010 0.000 2.376 97 L HA 0.198 4.542 4.340 0.007 0.000 0.219 97 L C 0.137 177.005 176.870 -0.005 0.000 1.133 97 L CA 0.617 55.451 54.840 -0.010 0.000 0.816 97 L CB -0.340 41.708 42.059 -0.019 0.000 0.933 97 L HN 0.497 nan 8.230 nan 0.000 0.449 98 L N 0.560 121.782 121.223 -0.002 0.000 2.307 98 L HA 0.299 4.643 4.340 0.007 0.000 0.284 98 L C 0.156 177.034 176.870 0.015 0.000 1.023 98 L CA -0.639 54.201 54.840 0.001 0.000 0.810 98 L CB 1.484 43.537 42.059 -0.010 0.000 1.231 98 L HN -0.141 nan 8.230 nan 0.000 0.423 99 K N 4.036 124.446 120.400 0.017 0.000 2.502 99 K HA 0.328 4.652 4.320 0.007 0.000 0.244 99 K C -0.897 175.720 176.600 0.029 0.000 1.249 99 K CA -0.050 56.254 56.287 0.027 0.000 1.193 99 K CB -0.064 32.452 32.500 0.026 0.000 1.674 99 K HN 0.237 nan 8.250 nan 0.000 0.302 100 V N 1.778 121.712 119.914 0.033 0.000 2.789 100 V HA 0.317 4.441 4.120 0.007 0.000 0.311 100 V C -2.364 173.766 176.094 0.060 0.000 1.073 100 V CA -2.459 59.861 62.300 0.033 0.000 0.921 100 V CB 2.105 33.933 31.823 0.008 0.000 1.009 100 V HN 0.263 nan 8.190 nan 0.000 0.426 101 P HA 0.012 nan 4.420 nan 0.000 0.265 101 P C 0.235 177.624 177.300 0.148 0.000 1.187 101 P CA 0.195 63.370 63.100 0.125 0.000 0.766 101 P CB 0.356 32.133 31.700 0.127 0.000 0.820 102 Y N 4.331 124.683 120.300 0.086 0.000 2.040 102 Y HA -0.317 4.237 4.550 0.007 0.000 0.275 102 Y C 2.034 177.986 175.900 0.088 0.000 1.171 102 Y CA 1.755 59.906 58.100 0.085 0.000 1.123 102 Y CB -1.183 37.343 38.460 0.109 0.000 0.963 102 Y HN 0.369 nan 8.280 nan 0.000 0.493 103 F N -0.076 119.799 119.950 -0.125 0.000 2.115 103 F HA -0.284 4.247 4.527 0.006 0.000 0.300 103 F C 2.145 177.818 175.800 -0.212 0.000 1.092 103 F CA 2.137 60.009 58.000 -0.213 0.000 1.245 103 F CB -0.766 38.210 39.000 -0.040 0.000 0.995 103 F HN -0.030 nan 8.300 nan 0.000 0.481 104 V N 0.785 120.637 119.914 -0.104 0.000 2.307 104 V HA -0.284 3.840 4.120 0.007 0.000 0.245 104 V C 2.499 178.431 176.094 -0.268 0.000 1.045 104 V CA 2.213 64.412 62.300 -0.168 0.000 1.024 104 V CB -0.739 31.076 31.823 -0.014 0.000 0.651 104 V HN 0.267 nan 8.190 nan 0.000 0.449 105 R N -0.190 120.173 120.500 -0.228 0.000 2.096 105 R HA -0.156 4.188 4.340 0.007 0.000 0.240 105 R C 2.248 178.349 176.300 -0.332 0.000 1.139 105 R CA 1.704 57.670 56.100 -0.225 0.000 0.952 105 R CB -0.714 29.497 30.300 -0.148 0.000 0.854 105 R HN 0.424 nan 8.270 nan 0.000 0.436 106 V N 1.030 120.639 119.914 -0.508 0.000 2.407 106 V HA -0.289 3.836 4.120 0.007 0.000 0.248 106 V C 2.974 178.765 176.094 -0.504 0.000 1.055 106 V CA 2.406 64.388 62.300 -0.530 0.000 1.049 106 V CB -1.016 30.405 31.823 -0.669 0.000 0.662 106 V HN 0.548 nan 8.190 nan 0.000 0.455 107 Q N 0.378 119.834 119.800 -0.573 0.000 2.020 107 Q HA -0.174 4.170 4.340 0.007 0.000 0.202 107 Q C 2.406 178.212 176.000 -0.324 0.000 0.982 107 Q CA 2.219 57.728 55.803 -0.489 0.000 0.838 107 Q CB -1.711 26.703 28.738 -0.540 0.000 0.899 107 Q HN 0.661 nan 8.270 nan 0.000 0.423 108 G N 0.089 108.729 108.800 -0.267 0.000 2.432 108 G HA2 -0.031 3.933 3.960 0.007 0.000 0.219 108 G HA3 -0.031 3.933 3.960 0.007 0.000 0.219 108 G C 1.625 176.410 174.900 -0.191 0.000 1.135 108 G CA 1.164 46.152 45.100 -0.187 0.000 0.767 108 G HN 0.487 nan 8.290 nan 0.000 0.550 109 L N 0.218 121.298 121.223 -0.238 0.000 2.072 109 L HA 0.223 4.567 4.340 0.007 0.000 0.205 109 L C 2.598 179.299 176.870 -0.281 0.000 1.079 109 L CA 1.175 55.875 54.840 -0.233 0.000 0.752 109 L CB -0.249 41.659 42.059 -0.251 0.000 0.906 109 L HN 0.175 nan 8.230 nan 0.000 0.436 110 L N -1.194 119.796 121.223 -0.389 0.000 2.313 110 L HA -0.062 4.282 4.340 0.007 0.000 0.214 110 L C 2.565 179.290 176.870 -0.241 0.000 1.119 110 L CA 0.196 54.746 54.840 -0.484 0.000 0.809 110 L CB -0.523 41.116 42.059 -0.700 0.000 0.933 110 L HN 0.205 nan 8.230 nan 0.000 0.449 111 R N 0.429 120.819 120.500 -0.183 0.000 2.075 111 R HA -0.041 4.304 4.340 0.007 0.000 0.232 111 R C 2.159 178.424 176.300 -0.058 0.000 1.126 111 R CA 1.300 57.341 56.100 -0.098 0.000 0.963 111 R CB -0.536 29.707 30.300 -0.095 0.000 0.858 111 R HN 0.365 nan 8.270 nan 0.000 0.435 112 I N 0.097 120.623 120.570 -0.072 0.000 2.252 112 I HA -0.296 3.878 4.170 0.007 0.000 0.245 112 I C 2.403 178.517 176.117 -0.005 0.000 1.102 112 I CA 0.965 62.241 61.300 -0.039 0.000 1.385 112 I CB -0.372 37.596 38.000 -0.052 0.000 1.064 112 I HN 0.085 nan 8.210 nan 0.000 0.414 113 C N 0.879 120.173 119.300 -0.010 0.000 2.413 113 C HA -0.150 4.314 4.460 0.007 0.000 0.276 113 C C 3.192 178.274 174.990 0.153 0.000 1.248 113 C CA 0.905 59.975 59.018 0.087 0.000 1.742 113 C CB -1.273 26.532 27.740 0.109 0.000 2.017 113 C HN 0.602 nan 8.230 nan 0.000 0.481 114 A N 0.421 123.314 122.820 0.122 0.000 2.024 114 A HA -0.111 4.213 4.320 0.007 0.000 0.220 114 A C 2.053 179.695 177.584 0.097 0.000 1.164 114 A CA 1.363 53.482 52.037 0.136 0.000 0.643 114 A CB -0.599 18.459 19.000 0.097 0.000 0.806 114 A HN 0.671 nan 8.150 nan 0.000 0.451 115 L N -1.432 119.832 121.223 0.068 0.000 2.131 115 L HA -0.164 4.180 4.340 0.007 0.000 0.210 115 L C 2.534 179.447 176.870 0.072 0.000 1.092 115 L CA 1.126 55.998 54.840 0.054 0.000 0.759 115 L CB -0.380 41.699 42.059 0.033 0.000 0.903 115 L HN 0.444 nan 8.230 nan 0.000 0.435 116 A N -0.814 122.065 122.820 0.098 0.000 2.387 116 A HA 0.046 4.370 4.320 0.007 0.000 0.234 116 A C 2.168 179.869 177.584 0.194 0.000 1.253 116 A CA -0.202 51.908 52.037 0.123 0.000 0.894 116 A CB -0.278 18.784 19.000 0.103 0.000 0.963 116 A HN 0.240 nan 8.150 nan 0.000 0.508 117 R N 0.708 121.309 120.500 0.169 0.000 2.103 117 R HA -0.091 4.253 4.340 0.007 0.000 0.242 117 R C -0.085 176.267 176.300 0.087 0.000 1.142 117 R CA 1.495 57.687 56.100 0.153 0.000 0.960 117 R CB -0.089 30.270 30.300 0.098 0.000 0.858 117 R HN 0.304 nan 8.270 nan 0.000 0.439 118 K N 0.629 121.071 120.400 0.070 0.000 2.449 118 K HA 0.425 4.749 4.320 0.007 0.000 0.257 118 K C -1.132 175.520 176.600 0.087 0.000 0.989 118 K CA -0.239 56.062 56.287 0.024 0.000 0.916 118 K CB 1.611 34.109 32.500 -0.004 0.000 1.136 118 K HN 0.109 nan 8.250 nan 0.000 0.439 119 I N 1.308 121.966 120.570 0.145 0.000 2.624 119 I HA 0.042 4.216 4.170 0.007 0.000 0.293 119 I C -1.233 174.984 176.117 0.166 0.000 1.774 119 I CA -0.627 60.750 61.300 0.128 0.000 1.013 119 I CB 1.438 39.505 38.000 0.111 0.000 1.557 119 I HN 0.712 nan 8.210 nan 0.000 0.509 120 A N 4.288 127.172 122.820 0.108 0.000 2.546 120 A HA 0.464 4.789 4.320 0.007 0.000 0.243 120 A C 1.236 178.875 177.584 0.092 0.000 1.063 120 A CA 0.975 53.072 52.037 0.099 0.000 0.757 120 A CB -0.300 18.742 19.000 0.071 0.000 0.991 120 A HN 1.950 nan 8.150 nan 0.000 0.503 121 G N 1.711 110.562 108.800 0.085 0.000 2.283 121 G HA2 -0.133 3.831 3.960 0.007 0.000 0.280 121 G HA3 -0.133 3.831 3.960 0.007 0.000 0.280 121 G C 1.057 175.952 174.900 -0.009 0.000 1.029 121 G CA 0.857 46.002 45.100 0.075 0.000 0.840 121 G HN 1.891 nan 8.290 nan 0.000 0.505 122 G N -0.047 108.698 108.800 -0.092 0.000 2.534 122 G HA2 0.053 4.017 3.960 0.007 0.000 0.217 122 G HA3 0.053 4.017 3.960 0.007 0.000 0.217 122 G C 1.360 176.135 174.900 -0.208 0.000 1.128 122 G CA 1.546 46.599 45.100 -0.078 0.000 0.784 122 G HN 0.886 nan 8.290 nan 0.000 0.542 123 H N -0.856 117.730 119.070 -0.806 0.000 2.343 123 H HA -0.008 4.552 4.556 0.007 0.000 0.303 123 H C 2.056 177.257 175.328 -0.211 0.000 1.068 123 H CA 0.932 56.689 56.048 -0.486 0.000 1.359 123 H CB -1.132 28.294 29.762 -0.560 0.000 1.402 123 H HN 0.469 nan 8.280 nan 0.000 0.515 124 Y N 1.266 121.145 120.300 -0.702 0.000 2.151 124 Y HA -0.199 4.355 4.550 0.007 0.000 0.284 124 Y C 2.967 178.693 175.900 -0.290 0.000 1.166 124 Y CA 0.935 58.724 58.100 -0.518 0.000 1.163 124 Y CB -0.039 38.132 38.460 -0.481 0.000 0.974 124 Y HN 0.027 nan 8.280 nan 0.000 0.511 125 V N 0.103 119.997 119.914 -0.034 0.000 2.358 125 V HA -0.315 3.810 4.120 0.007 0.000 0.246 125 V C 1.979 178.061 176.094 -0.020 0.000 1.047 125 V CA 1.900 64.187 62.300 -0.023 0.000 1.035 125 V CB -0.674 31.152 31.823 0.006 0.000 0.658 125 V HN 0.468 nan 8.190 nan 0.000 0.452 126 Q N -0.704 119.106 119.800 0.017 0.000 2.167 126 Q HA -0.187 4.157 4.340 0.007 0.000 0.202 126 Q C 2.244 178.264 176.000 0.033 0.000 0.970 126 Q CA 1.827 57.686 55.803 0.093 0.000 0.855 126 Q CB -0.261 28.614 28.738 0.229 0.000 0.911 126 Q HN 0.680 nan 8.270 nan 0.000 0.438 127 M N 0.429 119.947 119.600 -0.137 0.000 2.117 127 M HA -0.159 4.325 4.480 0.007 0.000 0.262 127 M C 2.077 178.136 176.300 -0.402 0.000 1.065 127 M CA 1.753 56.710 55.300 -0.572 0.000 1.114 127 M CB -0.093 31.984 32.600 -0.872 0.000 1.361 127 M HN 0.202 nan 8.290 nan 0.000 0.408 128 A N 0.906 123.588 122.820 -0.230 0.000 1.902 128 A HA -0.125 4.199 4.320 0.007 0.000 0.217 128 A C 1.971 179.502 177.584 -0.088 0.000 1.181 128 A CA 1.449 53.395 52.037 -0.151 0.000 0.623 128 A CB -0.816 18.116 19.000 -0.114 0.000 0.818 128 A HN 0.575 nan 8.150 nan 0.000 0.443 129 I N 0.049 120.585 120.570 -0.056 0.000 2.202 129 I HA -0.213 3.961 4.170 0.007 0.000 0.242 129 I C 2.445 178.547 176.117 -0.026 0.000 1.091 129 I CA 1.333 62.611 61.300 -0.037 0.000 1.368 129 I CB -1.127 36.860 38.000 -0.022 0.000 1.058 129 I HN 0.312 nan 8.210 nan 0.000 0.410 130 I N 0.675 121.262 120.570 0.030 0.000 2.226 130 I HA -0.308 3.866 4.170 0.007 0.000 0.245 130 I C 2.492 178.657 176.117 0.080 0.000 1.100 130 I CA 1.350 62.706 61.300 0.093 0.000 1.374 130 I CB -0.426 37.764 38.000 0.318 0.000 1.057 130 I HN 0.190 nan 8.210 nan 0.000 0.413 131 K N 0.672 121.121 120.400 0.081 0.000 2.103 131 K HA -0.152 4.172 4.320 0.007 0.000 0.207 131 K C 2.160 178.747 176.600 -0.022 0.000 1.048 131 K CA 1.250 57.572 56.287 0.059 0.000 0.930 131 K CB -0.210 32.293 32.500 0.006 0.000 0.716 131 K HN 0.324 nan 8.250 nan 0.000 0.444 132 L N 0.187 121.383 121.223 -0.044 0.000 2.131 132 L HA -0.130 4.214 4.340 0.007 0.000 0.210 132 L C 2.421 179.238 176.870 -0.088 0.000 1.092 132 L CA 1.180 55.983 54.840 -0.061 0.000 0.759 132 L CB -0.619 41.405 42.059 -0.059 0.000 0.903 132 L HN 0.359 nan 8.230 nan 0.000 0.435 133 G N -0.837 107.902 108.800 -0.102 0.000 2.422 133 G HA2 -0.256 3.708 3.960 0.007 0.000 0.218 133 G HA3 -0.256 3.708 3.960 0.007 0.000 0.218 133 G C 1.693 176.451 174.900 -0.237 0.000 1.146 133 G CA 0.699 45.710 45.100 -0.148 0.000 0.769 133 G HN 0.489 nan 8.290 nan 0.000 0.547 134 A N 0.464 123.113 122.820 -0.284 0.000 2.019 134 A HA 0.142 4.466 4.320 0.007 0.000 0.219 134 A C 2.361 179.787 177.584 -0.264 0.000 1.164 134 A CA 1.001 52.752 52.037 -0.477 0.000 0.644 134 A CB -0.279 18.537 19.000 -0.307 0.000 0.805 134 A HN 0.371 nan 8.150 nan 0.000 0.449 135 L N -0.264 120.874 121.223 -0.142 0.000 2.217 135 L HA -0.088 4.256 4.340 0.007 0.000 0.211 135 L C 2.532 179.354 176.870 -0.081 0.000 1.107 135 L CA 1.625 56.415 54.840 -0.082 0.000 0.783 135 L CB -0.582 41.444 42.059 -0.056 0.000 0.919 135 L HN 0.615 nan 8.230 nan 0.000 0.442 136 T N -3.697 110.796 114.554 -0.101 0.000 3.107 136 T HA 0.255 4.609 4.350 0.007 0.000 0.249 136 T C 1.250 175.905 174.700 -0.074 0.000 1.096 136 T CA 0.358 62.413 62.100 -0.076 0.000 1.012 136 T CB 0.436 69.261 68.868 -0.070 0.000 0.977 136 T HN 0.428 nan 8.240 nan 0.000 0.527 137 G N 0.842 109.571 108.800 -0.118 0.000 2.204 137 G HA2 -0.174 3.790 3.960 0.007 0.000 0.244 137 G HA3 -0.174 3.790 3.960 0.007 0.000 0.244 137 G C -0.061 174.806 174.900 -0.055 0.000 1.062 137 G CA -0.070 44.983 45.100 -0.078 0.000 0.798 137 G HN 0.703 nan 8.290 nan 0.000 0.496 138 T N 0.338 114.780 114.554 -0.186 0.000 2.864 138 T HA 0.574 4.928 4.350 0.007 0.000 0.299 138 T C -0.672 173.904 174.700 -0.207 0.000 1.011 138 T CA -0.317 61.744 62.100 -0.065 0.000 0.975 138 T CB 1.042 69.857 68.868 -0.089 0.000 0.962 138 T HN 0.272 nan 8.240 nan 0.000 0.448 139 Y N 1.175 121.563 120.300 0.146 0.000 2.457 139 Y HA 0.649 5.203 4.550 0.006 0.000 0.333 139 Y C 0.111 175.993 175.900 -0.030 0.000 1.119 139 Y CA -1.053 57.036 58.100 -0.017 0.000 1.143 139 Y CB 1.528 39.894 38.460 -0.157 0.000 1.230 139 Y HN 0.282 nan 8.280 nan 0.000 0.469 140 V N 2.954 122.870 119.914 0.003 0.000 2.448 140 V HA 0.320 4.444 4.120 0.007 0.000 0.295 140 V C -1.281 174.754 176.094 -0.097 0.000 1.025 140 V CA -1.152 61.147 62.300 -0.001 0.000 0.859 140 V CB 0.935 32.751 31.823 -0.012 0.000 0.988 140 V HN 0.538 nan 8.190 nan 0.000 0.431 141 Y N 2.611 123.013 120.300 0.170 0.000 2.335 141 Y HA 0.315 4.868 4.550 0.006 0.000 0.338 141 Y C 1.229 177.205 175.900 0.128 0.000 0.977 141 Y CA -0.676 57.515 58.100 0.152 0.000 1.114 141 Y CB 1.193 39.720 38.460 0.111 0.000 1.182 141 Y HN 0.651 nan 8.280 nan 0.000 0.463 142 N N 1.683 120.570 118.700 0.311 0.000 2.149 142 N HA -0.257 4.487 4.740 0.007 0.000 0.188 142 N C 1.874 177.521 175.510 0.227 0.000 1.019 142 N CA 1.949 55.151 53.050 0.254 0.000 0.857 142 N CB -0.143 38.454 38.487 0.184 0.000 0.997 142 N HN 0.821 nan 8.380 nan 0.000 0.426 143 H N -0.679 118.510 119.070 0.198 0.000 2.524 143 H HA 0.009 4.569 4.556 0.007 0.000 0.282 143 H C 1.544 176.964 175.328 0.154 0.000 1.016 143 H CA 0.809 56.943 56.048 0.144 0.000 1.270 143 H CB -0.189 29.636 29.762 0.105 0.000 1.394 143 H HN 0.331 nan 8.280 nan 0.000 0.568 144 L N 0.992 122.020 121.223 -0.325 0.000 2.425 144 L HA 0.090 4.434 4.340 0.007 0.000 0.215 144 L C 0.425 177.326 176.870 0.051 0.000 1.065 144 L CA 1.057 55.789 54.840 -0.179 0.000 0.842 144 L CB 0.542 42.492 42.059 -0.182 0.000 1.033 144 L HN 0.334 nan 8.230 nan 0.000 0.474 145 T N -2.472 112.162 114.554 0.133 0.000 3.201 145 T HA 0.345 4.700 4.350 0.007 0.000 0.338 145 T C -2.813 172.142 174.700 0.426 0.000 1.095 145 T CA -1.642 60.599 62.100 0.236 0.000 1.426 145 T CB 0.997 69.941 68.868 0.127 0.000 0.956 145 T HN -0.277 nan 8.240 nan 0.000 0.551 146 P HA 0.097 nan 4.420 nan 0.000 0.260 146 P C 1.282 178.588 177.300 0.009 0.000 1.172 146 P CA -0.178 63.020 63.100 0.164 0.000 0.760 146 P CB 0.507 32.265 31.700 0.096 0.000 0.773 147 L N 2.805 123.912 121.223 -0.192 0.000 2.129 147 L HA -0.310 4.034 4.340 0.007 0.000 0.212 147 L C 2.807 179.274 176.870 -0.671 0.000 1.087 147 L CA 2.146 56.521 54.840 -0.775 0.000 0.757 147 L CB -0.799 40.976 42.059 -0.473 0.000 0.896 147 L HN 0.372 nan 8.230 nan 0.000 0.434 148 R N -0.068 120.250 120.500 -0.302 0.000 2.293 148 R HA -0.150 4.194 4.340 0.007 0.000 0.219 148 R C 1.279 177.490 176.300 -0.148 0.000 1.091 148 R CA 1.799 57.783 56.100 -0.193 0.000 1.004 148 R CB -1.157 29.086 30.300 -0.095 0.000 0.865 148 R HN 0.511 nan 8.270 nan 0.000 0.469 149 D N -1.947 118.370 120.400 -0.138 0.000 2.398 149 D HA 0.018 4.662 4.640 0.007 0.000 0.210 149 D C 1.276 177.660 176.300 0.140 0.000 1.094 149 D CA 0.420 54.439 54.000 0.032 0.000 0.839 149 D CB 0.134 41.023 40.800 0.149 0.000 0.963 149 D HN 0.888 nan 8.370 nan 0.000 0.506 150 W N -0.224 121.086 121.300 0.017 0.000 1.904 150 W HA 0.480 5.144 4.660 0.007 0.000 0.179 150 W C 0.011 176.552 176.519 0.037 0.000 0.832 150 W CA -0.420 56.937 57.345 0.019 0.000 0.958 150 W CB -0.256 29.212 29.460 0.012 0.000 0.765 150 W HN -0.141 nan 8.180 nan 0.000 0.616 151 A N 3.020 125.451 122.820 -0.649 0.000 2.346 151 A HA 0.267 4.591 4.320 0.007 0.000 0.252 151 A C -0.143 177.372 177.584 -0.115 0.000 1.089 151 A CA 0.196 51.943 52.037 -0.484 0.000 0.797 151 A CB -0.047 18.458 19.000 -0.825 0.000 1.047 151 A HN 0.369 nan 8.150 nan 0.000 0.494 152 H N 0.292 119.308 119.070 -0.091 0.000 2.481 152 H HA 0.306 4.866 4.556 0.007 0.000 0.339 152 H C 1.531 176.796 175.328 -0.105 0.000 1.131 152 H CA 0.589 56.603 56.048 -0.057 0.000 1.301 152 H CB 0.816 30.584 29.762 0.010 0.000 1.476 152 H HN 0.802 nan 8.280 nan 0.000 0.529 153 N N 2.294 120.852 118.700 -0.236 0.000 2.258 153 N HA -0.162 4.582 4.740 0.007 0.000 0.187 153 N C 1.772 177.294 175.510 0.020 0.000 1.012 153 N CA 1.378 54.354 53.050 -0.123 0.000 0.870 153 N CB -0.551 37.798 38.487 -0.230 0.000 0.977 153 N HN 0.687 nan 8.380 nan 0.000 0.434 154 G N -1.214 107.708 108.800 0.204 0.000 3.233 154 G HA2 0.291 4.255 3.960 0.007 0.000 0.227 154 G HA3 0.291 4.255 3.960 0.007 0.000 0.227 154 G C 1.165 176.118 174.900 0.089 0.000 1.175 154 G CA 0.078 45.137 45.100 -0.069 0.000 0.781 154 G HN 0.413 nan 8.290 nan 0.000 0.542 155 L N 0.432 121.737 121.223 0.136 0.000 2.049 155 L HA 0.164 4.508 4.340 0.007 0.000 0.203 155 L C 2.654 179.611 176.870 0.145 0.000 1.074 155 L CA 1.243 56.183 54.840 0.167 0.000 0.749 155 L CB -0.593 41.537 42.059 0.118 0.000 0.907 155 L HN 0.195 nan 8.230 nan 0.000 0.439 156 R N 0.367 120.898 120.500 0.052 0.000 2.170 156 R HA -0.189 4.155 4.340 0.007 0.000 0.242 156 R C 1.938 178.272 176.300 0.056 0.000 1.145 156 R CA 1.638 57.755 56.100 0.028 0.000 0.984 156 R CB -0.771 29.520 30.300 -0.015 0.000 0.869 156 R HN 0.666 nan 8.270 nan 0.000 0.455 157 D N 0.586 121.030 120.400 0.073 0.000 2.224 157 D HA -0.000 4.644 4.640 0.007 0.000 0.205 157 D C 1.924 178.302 176.300 0.129 0.000 0.965 157 D CA 0.685 54.733 54.000 0.080 0.000 0.852 157 D CB -0.196 40.644 40.800 0.067 0.000 0.947 157 D HN 0.162 nan 8.370 nan 0.000 0.494 158 L N -0.145 121.198 121.223 0.199 0.000 2.162 158 L HA 0.277 4.621 4.340 0.007 0.000 0.205 158 L C 2.081 179.158 176.870 0.344 0.000 1.086 158 L CA 0.375 55.392 54.840 0.295 0.000 0.778 158 L CB -0.185 42.087 42.059 0.355 0.000 0.928 158 L HN 0.322 nan 8.230 nan 0.000 0.446 159 A N -0.167 122.781 122.820 0.213 0.000 2.425 159 A HA 0.286 4.611 4.320 0.007 0.000 0.249 159 A C 0.864 178.418 177.584 -0.050 0.000 1.084 159 A CA -0.225 51.751 52.037 -0.103 0.000 0.781 159 A CB 0.759 19.620 19.000 -0.232 0.000 1.019 159 A HN 0.034 nan 8.150 nan 0.000 0.490 160 V N 0.904 120.762 119.914 -0.093 0.000 3.660 160 V HA 0.441 4.565 4.120 0.007 0.000 0.276 160 V C 0.873 176.932 176.094 -0.059 0.000 1.317 160 V CA 1.213 63.490 62.300 -0.039 0.000 1.097 160 V CB -1.094 30.721 31.823 -0.013 0.000 0.863 160 V HN 1.200 nan 8.190 nan 0.000 0.438 161 A N -0.108 122.648 122.820 -0.107 0.000 2.594 161 A HA 0.644 4.968 4.320 0.007 0.000 0.296 161 A C -0.348 177.175 177.584 -0.102 0.000 1.061 161 A CA 0.336 52.325 52.037 -0.082 0.000 0.689 161 A CB 1.809 20.764 19.000 -0.074 0.000 1.280 161 A HN 0.566 nan 8.150 nan 0.000 0.406 162 V N -2.276 117.614 119.914 -0.039 0.000 3.398 162 V HA 0.497 4.621 4.120 0.007 0.000 0.298 162 V C -0.178 175.956 176.094 0.066 0.000 1.496 162 V CA 0.174 62.472 62.300 -0.003 0.000 1.044 162 V CB 0.511 32.349 31.823 0.025 0.000 0.880 162 V HN 0.576 nan 8.190 nan 0.000 0.443 163 E N 3.268 123.508 120.200 0.068 0.000 3.374 163 E HA 0.437 4.791 4.350 0.007 0.000 0.223 163 E C -2.574 174.097 176.600 0.119 0.000 1.210 163 E CA -0.898 55.621 56.400 0.198 0.000 0.987 163 E CB 1.681 31.499 29.700 0.197 0.000 1.322 163 E HN 0.592 nan 8.360 nan 0.000 0.404 164 P HA 0.316 nan 4.420 nan 0.000 0.287 164 P C 0.094 177.293 177.300 -0.169 0.000 1.296 164 P CA -0.672 62.233 63.100 -0.325 0.000 0.811 164 P CB 1.284 32.459 31.700 -0.876 0.000 1.211 165 V N 1.000 120.839 119.914 -0.124 0.000 2.446 165 V HA 0.206 4.330 4.120 0.007 0.000 0.276 165 V C 0.749 176.688 176.094 -0.258 0.000 1.030 165 V CA 0.209 62.410 62.300 -0.166 0.000 1.033 165 V CB 0.072 31.869 31.823 -0.044 0.000 0.993 165 V HN 0.443 nan 8.190 nan 0.000 0.477 166 V N 2.455 122.112 119.914 -0.427 0.000 3.007 166 V HA 0.627 4.751 4.120 0.007 0.000 0.311 166 V C -0.444 175.287 176.094 -0.606 0.000 1.120 166 V CA -0.683 61.402 62.300 -0.359 0.000 0.980 166 V CB 2.108 33.872 31.823 -0.098 0.000 1.033 166 V HN 0.467 nan 8.190 nan 0.000 0.429 167 F N 0.843 120.828 119.950 0.059 0.000 2.653 167 F HA 0.585 5.115 4.527 0.007 0.000 0.304 167 F C 1.013 176.835 175.800 0.037 0.000 1.092 167 F CA -0.038 57.991 58.000 0.049 0.000 1.279 167 F CB 0.695 39.723 39.000 0.048 0.000 1.044 167 F HN 0.590 nan 8.300 nan 0.000 0.564 168 S N -0.695 115.079 115.700 0.124 0.000 2.685 168 S HA 0.386 4.860 4.470 0.007 0.000 0.282 168 S C -0.708 173.916 174.600 0.041 0.000 1.159 168 S CA -0.992 57.260 58.200 0.086 0.000 0.833 168 S CB 2.033 65.288 63.200 0.092 0.000 1.151 168 S HN 0.118 nan 8.310 nan 0.000 0.485 169 R N 1.701 122.221 120.500 0.033 0.000 2.458 169 R HA 0.225 4.569 4.340 0.007 0.000 0.303 169 R C -0.696 175.612 176.300 0.013 0.000 1.013 169 R CA 0.545 56.655 56.100 0.017 0.000 1.026 169 R CB 0.018 30.328 30.300 0.016 0.000 0.948 169 R HN 0.648 nan 8.270 nan 0.000 0.417 170 M N 4.674 124.273 119.600 -0.002 0.000 2.326 170 M HA 0.218 4.702 4.480 0.007 0.000 0.306 170 M C -0.747 175.542 176.300 -0.018 0.000 1.054 170 M CA -0.701 54.593 55.300 -0.010 0.000 0.922 170 M CB 1.787 34.371 32.600 -0.028 0.000 1.632 170 M HN 0.720 nan 8.290 nan 0.000 0.436 171 E N 2.822 123.013 120.200 -0.015 0.000 2.373 171 E HA 0.319 4.673 4.350 0.007 0.000 0.263 171 E C -1.300 175.286 176.600 -0.023 0.000 1.073 171 E CA -0.500 55.891 56.400 -0.015 0.000 0.894 171 E CB 0.958 30.652 29.700 -0.010 0.000 1.008 171 E HN 0.571 nan 8.360 nan 0.000 0.420 172 T N 2.778 117.321 114.554 -0.018 0.000 2.758 172 T HA 0.329 4.683 4.350 0.007 0.000 0.285 172 T C -0.549 174.143 174.700 -0.013 0.000 0.981 172 T CA -0.749 61.340 62.100 -0.019 0.000 0.965 172 T CB 0.832 69.692 68.868 -0.014 0.000 0.927 172 T HN 0.343 nan 8.240 nan 0.000 0.448 173 K N 2.730 123.121 120.400 -0.015 0.000 2.316 173 K HA 0.560 4.884 4.320 0.007 0.000 0.251 173 K C -1.004 175.594 176.600 -0.004 0.000 0.934 173 K CA -0.818 55.464 56.287 -0.009 0.000 0.802 173 K CB 2.143 34.636 32.500 -0.013 0.000 1.171 173 K HN 0.406 nan 8.250 nan 0.000 0.426 174 L N 5.067 126.292 121.223 0.004 0.000 2.272 174 L HA 0.532 4.876 4.340 0.007 0.000 0.289 174 L C -0.119 176.765 176.870 0.023 0.000 1.032 174 L CA -0.668 54.179 54.840 0.012 0.000 0.810 174 L CB 0.566 42.633 42.059 0.012 0.000 1.205 174 L HN 0.544 nan 8.230 nan 0.000 0.422 175 I N -0.507 120.083 120.570 0.034 0.000 2.689 175 I HA 0.683 4.857 4.170 0.007 0.000 0.299 175 I C -0.689 175.482 176.117 0.090 0.000 1.059 175 I CA -0.310 61.027 61.300 0.062 0.000 1.055 175 I CB 2.528 40.562 38.000 0.056 0.000 1.243 175 I HN 0.306 nan 8.210 nan 0.000 0.425 176 T N 4.848 119.477 114.554 0.125 0.000 2.930 176 T HA 0.435 4.789 4.350 0.007 0.000 0.313 176 T C -1.724 173.109 174.700 0.221 0.000 1.019 176 T CA -0.164 62.011 62.100 0.125 0.000 1.004 176 T CB 0.413 69.325 68.868 0.073 0.000 0.987 176 T HN 0.709 nan 8.240 nan 0.000 0.456 177 W N 2.442 123.747 121.300 0.008 0.000 3.425 177 W HA 0.631 5.293 4.660 0.003 0.000 0.318 177 W C -0.551 175.977 176.519 0.015 0.000 1.201 177 W CA -0.217 57.136 57.345 0.013 0.000 1.212 177 W CB 1.419 30.889 29.460 0.016 0.000 1.355 177 W HN 0.895 nan 8.180 nan 0.000 0.515 178 G N 1.130 109.508 108.800 -0.703 0.000 2.548 178 G HA2 0.476 4.440 3.960 0.007 0.000 0.301 178 G HA3 0.476 4.440 3.960 0.007 0.000 0.301 178 G C 0.132 174.552 174.900 -0.801 0.000 1.349 178 G CA -0.084 44.653 45.100 -0.606 0.000 0.792 178 G HN 1.046 nan 8.290 nan 0.000 0.481 179 A N -0.073 122.472 122.820 -0.459 0.000 1.948 179 A HA -0.062 4.262 4.320 0.007 0.000 0.220 179 A C 1.877 179.294 177.584 -0.278 0.000 1.177 179 A CA 2.532 54.371 52.037 -0.331 0.000 0.636 179 A CB -0.589 18.312 19.000 -0.166 0.000 0.815 179 A HN 0.782 nan 8.150 nan 0.000 0.449 180 D N -0.887 119.367 120.400 -0.243 0.000 2.348 180 D HA -0.091 4.553 4.640 0.007 0.000 0.216 180 D C 1.253 177.444 176.300 -0.182 0.000 0.970 180 D CA 1.622 55.519 54.000 -0.172 0.000 0.889 180 D CB -0.636 40.090 40.800 -0.123 0.000 0.912 180 D HN 0.519 nan 8.370 nan 0.000 0.524 181 T N -3.297 111.082 114.554 -0.292 0.000 3.043 181 T HA 0.502 4.856 4.350 0.007 0.000 0.272 181 T C 0.870 175.421 174.700 -0.249 0.000 0.990 181 T CA -0.200 61.759 62.100 -0.235 0.000 0.897 181 T CB 0.307 69.059 68.868 -0.194 0.000 1.111 181 T HN 0.265 nan 8.240 nan 0.000 0.529 182 A N 1.313 123.899 122.820 -0.389 0.000 2.488 182 A HA 0.755 5.079 4.320 0.007 0.000 0.249 182 A C 0.462 178.074 177.584 0.047 0.000 1.083 182 A CA -0.061 51.898 52.037 -0.131 0.000 0.768 182 A CB -0.259 18.640 19.000 -0.168 0.000 1.017 182 A HN 0.970 nan 8.150 nan 0.000 0.496 183 A N 1.538 124.453 122.820 0.158 0.000 2.587 183 A HA 0.580 4.905 4.320 0.007 0.000 0.293 183 A C -0.203 177.455 177.584 0.123 0.000 1.087 183 A CA -0.498 51.605 52.037 0.109 0.000 0.692 183 A CB 0.446 19.495 19.000 0.083 0.000 1.291 183 A HN 1.072 nan 8.150 nan 0.000 0.407 184 C N 0.478 119.829 119.300 0.085 0.000 2.634 184 C HA 0.485 4.949 4.460 0.007 0.000 0.417 184 C C 1.796 176.827 174.990 0.068 0.000 1.334 184 C CA 1.722 60.783 59.018 0.071 0.000 1.829 184 C CB -0.307 27.462 27.740 0.050 0.000 2.665 184 C HN 2.162 nan 8.230 nan 0.000 0.614 185 G N 2.287 111.122 108.800 0.059 0.000 2.238 185 G HA2 -0.141 3.823 3.960 0.007 0.000 0.217 185 G HA3 -0.141 3.823 3.960 0.007 0.000 0.217 185 G C -0.390 174.541 174.900 0.052 0.000 0.996 185 G CA 0.007 45.136 45.100 0.049 0.000 0.632 185 G HN 0.677 nan 8.290 nan 0.000 0.503 186 D N 0.585 121.034 120.400 0.082 0.000 2.255 186 D HA 0.641 5.285 4.640 0.007 0.000 0.249 186 D C 0.413 176.728 176.300 0.026 0.000 1.078 186 D CA 0.307 54.348 54.000 0.068 0.000 0.896 186 D CB 1.371 42.278 40.800 0.179 0.000 1.194 186 D HN 0.342 nan 8.370 nan 0.000 0.429 187 I N 2.752 123.303 120.570 -0.031 0.000 2.468 187 I HA 0.206 4.380 4.170 0.007 0.000 0.285 187 I C -0.743 175.324 176.117 -0.083 0.000 1.039 187 I CA -0.725 60.556 61.300 -0.032 0.000 1.074 187 I CB 1.675 39.664 38.000 -0.018 0.000 1.228 187 I HN 0.025 nan 8.210 nan 0.000 0.436 188 I N 5.133 125.665 120.570 -0.064 0.000 2.330 188 I HA 0.229 4.403 4.170 0.007 0.000 0.289 188 I C 0.577 176.722 176.117 0.047 0.000 1.001 188 I CA -0.464 60.783 61.300 -0.089 0.000 1.193 188 I CB 0.441 38.367 38.000 -0.124 0.000 1.345 188 I HN 0.717 nan 8.210 nan 0.000 0.461 189 N N 5.138 123.810 118.700 -0.047 0.000 2.699 189 N HA -0.243 4.501 4.740 0.007 0.000 0.256 189 N C 1.082 176.600 175.510 0.013 0.000 0.993 189 N CA 0.547 53.549 53.050 -0.080 0.000 0.759 189 N CB -0.623 37.680 38.487 -0.307 0.000 0.906 189 N HN 1.143 nan 8.380 nan 0.000 0.541 190 G N -1.288 107.528 108.800 0.026 0.000 2.217 190 G HA2 -0.298 3.666 3.960 0.007 0.000 0.246 190 G HA3 -0.298 3.666 3.960 0.007 0.000 0.246 190 G C -0.027 174.906 174.900 0.055 0.000 0.990 190 G CA 0.353 45.478 45.100 0.042 0.000 0.627 190 G HN 0.349 nan 8.290 nan 0.000 0.522 191 L N 1.167 122.436 121.223 0.077 0.000 2.365 191 L HA 0.512 4.857 4.340 0.007 0.000 0.273 191 L C -2.438 174.440 176.870 0.013 0.000 1.000 191 L CA -2.423 52.435 54.840 0.029 0.000 0.819 191 L CB 2.413 44.465 42.059 -0.012 0.000 1.284 191 L HN -0.152 nan 8.230 nan 0.000 0.418 192 P HA 0.087 nan 4.420 nan 0.000 0.271 192 P C -0.574 176.737 177.300 0.019 0.000 1.216 192 P CA -0.298 62.809 63.100 0.011 0.000 0.776 192 P CB 0.857 32.560 31.700 0.005 0.000 0.881 193 V N 2.872 122.820 119.914 0.057 0.000 2.488 193 V HA 0.125 4.249 4.120 0.007 0.000 0.277 193 V C 1.312 177.446 176.094 0.066 0.000 1.046 193 V CA 0.963 63.321 62.300 0.096 0.000 0.986 193 V CB 0.602 32.541 31.823 0.194 0.000 0.989 193 V HN 0.796 nan 8.190 nan 0.000 0.475 194 S N 2.918 118.642 115.700 0.039 0.000 2.593 194 S HA 0.654 5.128 4.470 0.007 0.000 0.235 194 S C 0.341 174.970 174.600 0.048 0.000 1.059 194 S CA 0.367 58.581 58.200 0.024 0.000 0.953 194 S CB 0.741 63.927 63.200 -0.023 0.000 0.897 194 S HN 1.176 nan 8.310 nan 0.000 0.507 195 A N 0.892 123.760 122.820 0.079 0.000 2.599 195 A HA 0.838 5.162 4.320 0.007 0.000 0.290 195 A C -1.312 176.465 177.584 0.321 0.000 1.101 195 A CA -0.901 51.244 52.037 0.180 0.000 0.674 195 A CB 1.330 20.449 19.000 0.198 0.000 1.277 195 A HN 0.334 nan 8.150 nan 0.000 0.419 196 R N -0.003 120.713 120.500 0.361 0.000 2.725 196 R HA 0.742 5.086 4.340 0.007 0.000 0.277 196 R C -1.201 175.141 176.300 0.069 0.000 0.987 196 R CA -0.606 55.655 56.100 0.268 0.000 0.901 196 R CB 1.787 32.142 30.300 0.091 0.000 1.207 196 R HN 0.808 nan 8.270 nan 0.000 0.463 197 R N 2.938 123.294 120.500 -0.239 0.000 2.855 197 R HA 0.265 4.609 4.340 0.007 0.000 0.261 197 R C -0.076 176.013 176.300 -0.353 0.000 1.826 197 R CA 0.600 56.367 56.100 -0.555 0.000 1.435 197 R CB 0.725 30.168 30.300 -1.429 0.000 1.383 197 R HN 0.986 nan 8.270 nan 0.000 0.583 198 G N 2.343 111.020 108.800 -0.204 0.000 2.543 198 G HA2 -0.372 3.592 3.960 0.007 0.000 0.286 198 G HA3 -0.372 3.592 3.960 0.007 0.000 0.286 198 G C 0.378 175.214 174.900 -0.107 0.000 1.153 198 G CA 0.224 45.238 45.100 -0.144 0.000 0.968 198 G HN 0.500 nan 8.290 nan 0.000 0.544 199 Q N 1.920 121.667 119.800 -0.089 0.000 2.432 199 Q HA 0.206 4.550 4.340 0.007 0.000 0.205 199 Q C 1.128 177.117 176.000 -0.018 0.000 0.945 199 Q CA 1.026 56.795 55.803 -0.056 0.000 0.924 199 Q CB 0.125 28.839 28.738 -0.039 0.000 1.016 199 Q HN 0.780 nan 8.270 nan 0.000 0.503 200 E N 0.394 120.586 120.200 -0.014 0.000 2.266 200 E HA 0.441 4.795 4.350 0.007 0.000 0.277 200 E C -0.435 176.304 176.600 0.231 0.000 1.018 200 E CA -0.294 56.173 56.400 0.110 0.000 0.840 200 E CB 1.526 31.313 29.700 0.146 0.000 1.082 200 E HN 0.042 nan 8.360 nan 0.000 0.395 201 I N 2.856 123.600 120.570 0.290 0.000 2.509 201 I HA 0.244 4.418 4.170 0.007 0.000 0.293 201 I C -0.558 175.713 176.117 0.256 0.000 1.020 201 I CA -0.745 60.734 61.300 0.299 0.000 1.088 201 I CB 1.387 39.529 38.000 0.237 0.000 1.267 201 I HN 0.306 nan 8.210 nan 0.000 0.430 202 L N 6.315 127.626 121.223 0.147 0.000 2.292 202 L HA 0.445 4.789 4.340 0.007 0.000 0.284 202 L C -1.120 175.700 176.870 -0.084 0.000 1.065 202 L CA -0.779 53.958 54.840 -0.172 0.000 0.806 202 L CB 1.403 43.142 42.059 -0.534 0.000 1.175 202 L HN 0.376 nan 8.230 nan 0.000 0.431 203 L N 3.465 124.612 121.223 -0.127 0.000 2.329 203 L HA 0.819 5.163 4.340 0.007 0.000 0.279 203 L C 0.385 177.174 176.870 -0.134 0.000 1.014 203 L CA 0.110 54.888 54.840 -0.103 0.000 0.814 203 L CB 1.373 43.339 42.059 -0.156 0.000 1.257 203 L HN 0.793 nan 8.230 nan 0.000 0.424 204 G N 3.878 112.623 108.800 -0.092 0.000 2.685 204 G HA2 -0.105 3.859 3.960 0.007 0.000 0.387 204 G HA3 -0.105 3.859 3.960 0.007 0.000 0.387 204 G C -2.890 171.953 174.900 -0.095 0.000 1.324 204 G CA -1.259 43.788 45.100 -0.088 0.000 0.878 204 G HN 0.445 nan 8.290 nan 0.000 0.527 205 P HA 0.354 nan 4.420 nan 0.000 0.261 205 P C 0.589 177.818 177.300 -0.118 0.000 1.173 205 P CA 1.191 64.243 63.100 -0.079 0.000 0.760 205 P CB 0.761 32.423 31.700 -0.065 0.000 0.783 206 A N 2.772 125.532 122.820 -0.100 0.000 2.348 206 A HA 0.107 4.431 4.320 0.007 0.000 0.224 206 A C 0.110 177.644 177.584 -0.082 0.000 1.227 206 A CA -0.039 51.920 52.037 -0.129 0.000 0.885 206 A CB -0.581 18.369 19.000 -0.083 0.000 0.933 206 A HN 0.460 nan 8.150 nan 0.000 0.506 207 D N 0.333 120.699 120.400 -0.057 0.000 2.520 207 D HA 0.356 5.000 4.640 0.007 0.000 0.243 207 D C 1.366 177.648 176.300 -0.030 0.000 1.160 207 D CA 1.913 55.894 54.000 -0.032 0.000 0.877 207 D CB 0.211 40.995 40.800 -0.027 0.000 1.150 207 D HN 0.443 nan 8.370 nan 0.000 0.494 208 G N 2.657 111.454 108.800 -0.007 0.000 2.225 208 G HA2 -0.337 3.627 3.960 0.007 0.000 0.254 208 G HA3 -0.337 3.627 3.960 0.007 0.000 0.254 208 G C 1.102 176.017 174.900 0.025 0.000 0.988 208 G CA 0.164 45.268 45.100 0.007 0.000 0.625 208 G HN 0.436 nan 8.290 nan 0.000 0.527 209 M N 0.594 120.200 119.600 0.009 0.000 2.619 209 M HA 0.185 4.669 4.480 0.007 0.000 0.251 209 M C 2.499 178.932 176.300 0.221 0.000 1.106 209 M CA 0.753 56.087 55.300 0.056 0.000 1.086 209 M CB -0.611 31.878 32.600 -0.185 0.000 1.465 209 M HN 0.206 nan 8.290 nan 0.000 0.506 210 V N 0.610 120.611 119.914 0.145 0.000 2.427 210 V HA -0.207 3.917 4.120 0.007 0.000 0.248 210 V C 2.434 178.601 176.094 0.122 0.000 1.051 210 V CA 2.000 64.388 62.300 0.146 0.000 1.048 210 V CB -0.954 30.921 31.823 0.087 0.000 0.666 210 V HN 0.594 nan 8.190 nan 0.000 0.456 211 S N -0.301 115.458 115.700 0.099 0.000 2.547 211 S HA -0.110 4.364 4.470 0.007 0.000 0.235 211 S C 1.452 176.107 174.600 0.092 0.000 0.980 211 S CA 0.917 59.162 58.200 0.075 0.000 0.941 211 S CB -0.355 62.879 63.200 0.056 0.000 0.763 211 S HN 0.677 nan 8.310 nan 0.000 0.532 212 K N 0.343 120.839 120.400 0.161 0.000 2.440 212 K HA 0.352 4.676 4.320 0.007 0.000 0.206 212 K C 0.977 177.634 176.600 0.094 0.000 1.025 212 K CA 0.267 56.661 56.287 0.178 0.000 1.135 212 K CB 0.452 33.138 32.500 0.311 0.000 0.856 212 K HN 0.454 nan 8.250 nan 0.000 0.502 213 G N 1.018 109.846 108.800 0.048 0.000 2.157 213 G HA2 -0.217 3.747 3.960 0.007 0.000 0.239 213 G HA3 -0.217 3.747 3.960 0.007 0.000 0.239 213 G C -0.402 174.396 174.900 -0.170 0.000 0.982 213 G CA -0.376 44.670 45.100 -0.089 0.000 0.650 213 G HN 0.214 nan 8.290 nan 0.000 0.527 214 W N 0.259 121.557 121.300 -0.003 0.000 2.237 214 W HA 0.738 5.402 4.660 0.007 0.000 0.335 214 W C 0.977 177.494 176.519 -0.003 0.000 1.230 214 W CA -0.542 56.801 57.345 -0.003 0.000 1.253 214 W CB 0.609 30.068 29.460 -0.001 0.000 1.129 214 W HN 0.166 nan 8.180 nan 0.000 0.590 215 R N 2.680 123.312 120.500 0.221 0.000 2.480 215 R HA 0.446 4.790 4.340 0.007 0.000 0.306 215 R C -0.807 175.576 176.300 0.139 0.000 0.958 215 R CA -0.710 55.466 56.100 0.126 0.000 0.861 215 R CB 0.757 31.090 30.300 0.055 0.000 1.171 215 R HN 0.558 nan 8.270 nan 0.000 0.445 216 L N 5.165 126.449 121.223 0.101 0.000 2.461 216 L HA 0.188 4.532 4.340 0.007 0.000 0.272 216 L C 0.287 177.196 176.870 0.065 0.000 1.197 216 L CA 0.029 54.917 54.840 0.079 0.000 0.836 216 L CB 0.390 42.481 42.059 0.055 0.000 1.105 216 L HN 0.510 nan 8.230 nan 0.000 0.477 217 L N 0.000 121.261 121.223 0.063 0.000 2.949 217 L HA 0.000 4.344 4.340 0.007 0.000 0.249 217 L CA 0.000 54.872 54.840 0.054 0.000 0.813 217 L CB 0.000 42.099 42.059 0.067 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502