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 1job_1_A DATA FIRST_RESID 102 DATA SEQUENCE AEDGPQKQQL EMPLVLDQDL TQQMRLRVES LKQRGEKKQD GEKLIRPAES DATA SEQUENCE VYRLDFIQQQ KLQFDHWNVV LDKPGKVTIT GTSQNWTPDL TNLMTRQLLD DATA SEQUENCE PAAIFWRKED SDAMDWNEAD ALEFGERLSD LAKIRKVMYF LITFGEGVEP DATA SEQUENCE ANLKASVVFN QL 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 102 A HA 0.000 nan 4.320 nan 0.000 0.244 102 A C 0.000 177.586 177.584 0.003 0.000 1.274 102 A CA 0.000 52.039 52.037 0.004 0.000 0.836 102 A CB 0.000 19.004 19.000 0.007 0.000 0.831 103 E N 1.672 121.872 120.200 0.001 0.000 2.001 103 E HA 0.349 4.702 4.350 0.005 0.000 0.279 103 E C -0.115 176.482 176.600 -0.004 0.000 1.045 103 E CA -0.019 56.380 56.400 -0.001 0.000 0.833 103 E CB 0.374 30.073 29.700 -0.002 0.000 1.077 103 E HN 0.593 nan 8.360 nan 0.000 0.397 104 D N 2.234 122.631 120.400 -0.005 0.000 2.548 104 D HA 0.260 4.904 4.640 0.005 0.000 0.231 104 D C 0.218 176.509 176.300 -0.014 0.000 1.142 104 D CA 1.178 55.172 54.000 -0.010 0.000 0.866 104 D CB 0.595 41.388 40.800 -0.013 0.000 1.190 104 D HN 0.536 nan 8.370 nan 0.000 0.469 105 G N 1.936 110.725 108.800 -0.018 0.000 2.428 105 G HA2 0.262 4.225 3.960 0.005 0.000 0.304 105 G HA3 0.262 4.225 3.960 0.005 0.000 0.304 105 G C -2.342 172.545 174.900 -0.022 0.000 1.303 105 G CA -0.403 44.685 45.100 -0.020 0.000 0.825 105 G HN 0.345 nan 8.290 nan 0.000 0.484 106 P HA 0.028 nan 4.420 nan 0.000 0.227 106 P C 1.042 178.336 177.300 -0.010 0.000 1.161 106 P CA 0.663 63.753 63.100 -0.017 0.000 0.788 106 P CB 0.370 32.060 31.700 -0.017 0.000 0.822 107 Q N 1.230 121.025 119.800 -0.008 0.000 2.368 107 Q HA -0.110 4.234 4.340 0.005 0.000 0.210 107 Q C 1.044 177.043 176.000 -0.003 0.000 0.982 107 Q CA 0.939 56.739 55.803 -0.005 0.000 0.884 107 Q CB -0.693 28.043 28.738 -0.004 0.000 0.933 107 Q HN 0.591 nan 8.270 nan 0.000 0.460 108 K N 1.003 121.401 120.400 -0.004 0.000 2.298 108 K HA 0.161 4.484 4.320 0.005 0.000 0.280 108 K C -0.015 176.586 176.600 0.003 0.000 1.032 108 K CA -0.439 55.848 56.287 -0.000 0.000 0.958 108 K CB 0.774 33.273 32.500 -0.001 0.000 0.978 108 K HN -0.245 nan 8.250 nan 0.000 0.472 109 Q N 2.377 122.181 119.800 0.006 0.000 2.364 109 Q HA 0.094 4.437 4.340 0.005 0.000 0.267 109 Q C -0.444 175.566 176.000 0.016 0.000 0.999 109 Q CA 0.501 56.309 55.803 0.010 0.000 0.886 109 Q CB 1.160 29.904 28.738 0.009 0.000 1.243 109 Q HN 0.668 nan 8.270 nan 0.000 0.415 110 Q N 0.931 120.743 119.800 0.019 0.000 2.605 110 Q HA 0.705 5.049 4.340 0.005 0.000 0.296 110 Q C -0.916 175.107 176.000 0.038 0.000 1.056 110 Q CA -0.922 54.899 55.803 0.029 0.000 0.778 110 Q CB 1.942 30.689 28.738 0.016 0.000 1.497 110 Q HN 0.417 nan 8.270 nan 0.000 0.443 111 L N 1.080 122.339 121.223 0.061 0.000 2.482 111 L HA 0.411 4.755 4.340 0.005 0.000 0.269 111 L C -1.004 175.907 176.870 0.067 0.000 0.967 111 L CA -0.314 54.573 54.840 0.077 0.000 0.851 111 L CB 2.190 44.320 42.059 0.118 0.000 1.242 111 L HN 0.580 nan 8.230 nan 0.000 0.404 112 E N 4.431 124.641 120.200 0.018 0.000 2.134 112 E HA 0.535 4.888 4.350 0.005 0.000 0.278 112 E C -1.160 175.443 176.600 0.005 0.000 0.959 112 E CA -0.539 55.842 56.400 -0.032 0.000 0.783 112 E CB 1.151 30.812 29.700 -0.065 0.000 1.095 112 E HN 0.487 nan 8.360 nan 0.000 0.399 113 M N 6.825 126.433 119.600 0.013 0.000 2.134 113 M HA 0.373 4.856 4.480 0.005 0.000 0.310 113 M C -2.367 173.917 176.300 -0.026 0.000 0.966 113 M CA -2.100 53.221 55.300 0.035 0.000 0.922 113 M CB 1.885 34.571 32.600 0.143 0.000 1.537 113 M HN 0.256 nan 8.290 nan 0.000 0.424 114 P HA 0.213 nan 4.420 nan 0.000 0.274 114 P C -1.071 176.200 177.300 -0.048 0.000 1.231 114 P CA -0.322 62.748 63.100 -0.050 0.000 0.790 114 P CB 1.058 32.741 31.700 -0.028 0.000 0.951 115 L N 2.353 123.543 121.223 -0.056 0.000 2.288 115 L HA 0.255 4.598 4.340 0.005 0.000 0.283 115 L C 0.187 177.183 176.870 0.210 0.000 1.072 115 L CA -0.910 53.926 54.840 -0.006 0.000 0.862 115 L CB 0.930 42.870 42.059 -0.199 0.000 1.245 115 L HN 0.097 nan 8.230 nan 0.000 0.432 116 V N 3.785 123.784 119.914 0.141 0.000 2.583 116 V HA 0.115 4.238 4.120 0.005 0.000 0.287 116 V C 0.384 176.449 176.094 -0.047 0.000 1.051 116 V CA -0.651 61.697 62.300 0.079 0.000 1.010 116 V CB 1.905 33.732 31.823 0.006 0.000 0.988 116 V HN 0.467 nan 8.190 nan 0.000 0.478 117 L N 3.952 124.993 121.223 -0.303 0.000 2.410 117 L HA 0.244 4.587 4.340 0.005 0.000 0.273 117 L C 0.346 177.037 176.870 -0.300 0.000 1.144 117 L CA 0.705 55.100 54.840 -0.741 0.000 0.863 117 L CB 0.296 41.984 42.059 -0.618 0.000 1.140 117 L HN 0.690 nan 8.230 nan 0.000 0.463 118 D N 4.310 124.583 120.400 -0.212 0.000 2.500 118 D HA 0.097 4.740 4.640 0.005 0.000 0.219 118 D C 0.603 176.890 176.300 -0.021 0.000 1.137 118 D CA -0.049 53.937 54.000 -0.022 0.000 0.946 118 D CB 0.801 41.685 40.800 0.139 0.000 1.022 118 D HN 0.742 nan 8.370 nan 0.000 0.518 119 Q N 1.306 121.081 119.800 -0.041 0.000 2.079 119 Q HA -0.156 4.187 4.340 0.005 0.000 0.200 119 Q C 1.441 177.441 176.000 0.001 0.000 0.974 119 Q CA 1.239 57.026 55.803 -0.027 0.000 0.840 119 Q CB 0.196 28.913 28.738 -0.035 0.000 0.898 119 Q HN 0.522 nan 8.270 nan 0.000 0.430 120 D N 1.287 121.690 120.400 0.006 0.000 2.092 120 D HA -0.210 4.433 4.640 0.005 0.000 0.193 120 D C 1.880 178.191 176.300 0.018 0.000 0.994 120 D CA 0.953 54.958 54.000 0.009 0.000 0.828 120 D CB -0.627 40.177 40.800 0.005 0.000 0.963 120 D HN 0.147 nan 8.370 nan 0.000 0.450 121 L N 0.734 121.976 121.223 0.032 0.000 2.141 121 L HA -0.048 4.295 4.340 0.005 0.000 0.209 121 L C 2.165 179.083 176.870 0.081 0.000 1.094 121 L CA 1.661 56.526 54.840 0.041 0.000 0.763 121 L CB -0.780 41.307 42.059 0.047 0.000 0.908 121 L HN 0.030 nan 8.230 nan 0.000 0.437 122 T N -1.584 113.017 114.554 0.078 0.000 2.951 122 T HA -0.142 4.212 4.350 0.005 0.000 0.268 122 T C 1.698 176.436 174.700 0.064 0.000 1.073 122 T CA 1.162 63.315 62.100 0.088 0.000 1.134 122 T CB 0.013 68.922 68.868 0.068 0.000 0.884 122 T HN 0.279 nan 8.240 nan 0.000 0.479 123 Q N 1.643 121.468 119.800 0.042 0.000 2.096 123 Q HA 0.022 4.365 4.340 0.005 0.000 0.197 123 Q C 2.262 178.282 176.000 0.034 0.000 0.964 123 Q CA 1.443 57.264 55.803 0.031 0.000 0.838 123 Q CB -0.436 28.312 28.738 0.016 0.000 0.906 123 Q HN 0.612 nan 8.270 nan 0.000 0.444 124 Q N -0.458 119.363 119.800 0.035 0.000 2.077 124 Q HA -0.209 4.135 4.340 0.005 0.000 0.206 124 Q C 1.900 177.930 176.000 0.050 0.000 0.989 124 Q CA 2.117 57.940 55.803 0.033 0.000 0.853 124 Q CB -0.143 28.609 28.738 0.024 0.000 0.907 124 Q HN 0.476 nan 8.270 nan 0.000 0.418 125 M N -0.485 119.158 119.600 0.072 0.000 2.296 125 M HA -0.097 4.386 4.480 0.005 0.000 0.265 125 M C 2.101 178.437 176.300 0.060 0.000 1.064 125 M CA 0.865 56.214 55.300 0.081 0.000 1.109 125 M CB -0.009 32.658 32.600 0.111 0.000 1.396 125 M HN 0.118 nan 8.290 nan 0.000 0.430 126 R N 0.657 121.188 120.500 0.053 0.000 2.075 126 R HA -0.008 4.335 4.340 0.005 0.000 0.232 126 R C 2.078 178.398 176.300 0.032 0.000 1.126 126 R CA 1.220 57.344 56.100 0.041 0.000 0.963 126 R CB -1.039 29.283 30.300 0.036 0.000 0.858 126 R HN 0.421 nan 8.270 nan 0.000 0.435 127 L N 0.183 121.423 121.223 0.029 0.000 1.976 127 L HA -0.197 4.146 4.340 0.005 0.000 0.209 127 L C 2.681 179.565 176.870 0.024 0.000 1.071 127 L CA 1.424 56.278 54.840 0.023 0.000 0.746 127 L CB -0.540 41.531 42.059 0.019 0.000 0.890 127 L HN 0.072 nan 8.230 nan 0.000 0.432 128 R N 0.170 120.688 120.500 0.030 0.000 2.189 128 R HA -0.257 4.086 4.340 0.005 0.000 0.252 128 R C 2.160 178.476 176.300 0.026 0.000 1.134 128 R CA 2.405 58.523 56.100 0.031 0.000 0.954 128 R CB -1.276 29.049 30.300 0.042 0.000 0.890 128 R HN 0.323 nan 8.270 nan 0.000 0.443 129 V N 0.213 120.144 119.914 0.028 0.000 2.427 129 V HA -0.178 3.945 4.120 0.005 0.000 0.248 129 V C 2.124 178.229 176.094 0.019 0.000 1.051 129 V CA 2.520 64.833 62.300 0.023 0.000 1.048 129 V CB -0.385 31.453 31.823 0.025 0.000 0.666 129 V HN 0.641 nan 8.190 nan 0.000 0.456 130 E N -0.126 120.086 120.200 0.019 0.000 2.028 130 E HA -0.162 4.191 4.350 0.005 0.000 0.190 130 E C 2.272 178.880 176.600 0.013 0.000 0.984 130 E CA 1.428 57.837 56.400 0.015 0.000 0.800 130 E CB -0.216 29.493 29.700 0.015 0.000 0.758 130 E HN 0.684 nan 8.360 nan 0.000 0.448 131 S N 1.244 116.953 115.700 0.014 0.000 2.381 131 S HA -0.234 4.240 4.470 0.005 0.000 0.230 131 S C 1.972 176.579 174.600 0.011 0.000 1.052 131 S CA 1.630 59.837 58.200 0.012 0.000 1.068 131 S CB -0.483 62.725 63.200 0.014 0.000 0.918 131 S HN 0.305 nan 8.310 nan 0.000 0.448 132 L N 0.733 121.963 121.223 0.013 0.000 2.191 132 L HA -0.102 4.241 4.340 0.005 0.000 0.212 132 L C 2.333 179.209 176.870 0.009 0.000 1.103 132 L CA 1.143 55.989 54.840 0.011 0.000 0.769 132 L CB -0.405 41.661 42.059 0.012 0.000 0.908 132 L HN 0.268 nan 8.230 nan 0.000 0.438 133 K N -0.584 119.822 120.400 0.010 0.000 2.166 133 K HA -0.119 4.204 4.320 0.005 0.000 0.201 133 K C 2.087 178.692 176.600 0.007 0.000 1.052 133 K CA 0.536 56.828 56.287 0.008 0.000 0.969 133 K CB 0.012 32.517 32.500 0.009 0.000 0.761 133 K HN 0.249 nan 8.250 nan 0.000 0.459 134 Q N 1.397 121.202 119.800 0.008 0.000 2.046 134 Q HA -0.109 4.235 4.340 0.005 0.000 0.200 134 Q C 1.384 177.388 176.000 0.006 0.000 0.975 134 Q CA 1.434 57.241 55.803 0.007 0.000 0.836 134 Q CB 0.217 28.959 28.738 0.007 0.000 0.896 134 Q HN 0.164 nan 8.270 nan 0.000 0.428 135 R N -0.622 119.882 120.500 0.007 0.000 2.335 135 R HA 0.130 4.473 4.340 0.005 0.000 0.223 135 R C 1.020 177.324 176.300 0.005 0.000 0.940 135 R CA 0.438 56.541 56.100 0.006 0.000 1.086 135 R CB 0.158 30.462 30.300 0.006 0.000 1.073 135 R HN 0.471 nan 8.270 nan 0.000 0.504 136 G N 2.199 111.003 108.800 0.006 0.000 2.280 136 G HA2 -0.390 3.573 3.960 0.005 0.000 0.282 136 G HA3 -0.390 3.573 3.960 0.005 0.000 0.282 136 G C 0.126 175.030 174.900 0.005 0.000 1.000 136 G CA 0.979 46.082 45.100 0.005 0.000 0.751 136 G HN 0.565 nan 8.290 nan 0.000 0.515 137 E N -0.195 120.009 120.200 0.006 0.000 2.392 137 E HA 0.500 4.853 4.350 0.005 0.000 0.256 137 E C 0.454 177.057 176.600 0.006 0.000 1.145 137 E CA -0.454 55.950 56.400 0.006 0.000 0.929 137 E CB 0.382 30.087 29.700 0.007 0.000 0.998 137 E HN 0.282 nan 8.360 nan 0.000 0.442 138 K N 1.311 121.714 120.400 0.006 0.000 2.203 138 K HA 0.230 4.553 4.320 0.005 0.000 0.251 138 K C -0.903 175.700 176.600 0.006 0.000 0.944 138 K CA -0.881 55.409 56.287 0.005 0.000 0.829 138 K CB 1.037 33.539 32.500 0.004 0.000 1.125 138 K HN 0.438 nan 8.250 nan 0.000 0.430 139 K N 1.934 122.337 120.400 0.005 0.000 2.168 139 K HA 0.118 4.441 4.320 0.005 0.000 0.258 139 K C -0.249 176.354 176.600 0.004 0.000 1.010 139 K CA -0.455 55.835 56.287 0.006 0.000 0.929 139 K CB 0.738 33.241 32.500 0.004 0.000 0.998 139 K HN 0.410 nan 8.250 nan 0.000 0.479 140 Q N 0.798 120.601 119.800 0.006 0.000 2.700 140 Q HA -0.011 4.332 4.340 0.005 0.000 0.232 140 Q C -0.509 175.490 176.000 -0.001 0.000 1.110 140 Q CA -0.003 55.803 55.803 0.005 0.000 1.026 140 Q CB 0.257 29.000 28.738 0.009 0.000 1.311 140 Q HN 0.587 nan 8.270 nan 0.000 0.583 141 D N 0.250 120.649 120.400 -0.002 0.000 2.343 141 D HA 0.144 4.787 4.640 0.005 0.000 0.255 141 D C 0.589 176.883 176.300 -0.011 0.000 1.187 141 D CA 0.560 54.556 54.000 -0.005 0.000 0.875 141 D CB 0.670 41.468 40.800 -0.004 0.000 1.136 141 D HN 0.826 nan 8.370 nan 0.000 0.469 142 G N 2.711 111.502 108.800 -0.016 0.000 2.305 142 G HA2 -0.312 3.651 3.960 0.005 0.000 0.287 142 G HA3 -0.312 3.651 3.960 0.005 0.000 0.287 142 G C 0.198 175.077 174.900 -0.034 0.000 1.036 142 G CA 0.686 45.771 45.100 -0.025 0.000 0.887 142 G HN 0.677 nan 8.290 nan 0.000 0.505 143 E N -0.470 119.712 120.200 -0.029 0.000 2.277 143 E HA 0.607 4.960 4.350 0.005 0.000 0.274 143 E C 0.201 176.771 176.600 -0.049 0.000 1.022 143 E CA -1.041 55.337 56.400 -0.036 0.000 0.853 143 E CB 0.605 30.296 29.700 -0.015 0.000 1.086 143 E HN 0.070 nan 8.360 nan 0.000 0.397 144 K N 4.964 125.318 120.400 -0.077 0.000 2.292 144 K HA 0.266 4.589 4.320 0.005 0.000 0.270 144 K C -1.392 175.175 176.600 -0.054 0.000 1.062 144 K CA -0.348 55.889 56.287 -0.084 0.000 0.916 144 K CB 0.261 32.672 32.500 -0.148 0.000 1.166 144 K HN 0.504 nan 8.250 nan 0.000 0.458 145 L N 6.124 127.332 121.223 -0.025 0.000 2.265 145 L HA 0.414 4.757 4.340 0.005 0.000 0.288 145 L C 0.691 177.567 176.870 0.009 0.000 1.058 145 L CA -0.930 53.909 54.840 -0.001 0.000 0.809 145 L CB 0.930 42.992 42.059 0.006 0.000 1.179 145 L HN 0.622 nan 8.230 nan 0.000 0.429 146 I N 4.230 124.816 120.570 0.026 0.000 2.845 146 I HA -0.051 4.122 4.170 0.005 0.000 0.296 146 I C 0.510 176.656 176.117 0.049 0.000 1.216 146 I CA 0.370 61.698 61.300 0.047 0.000 1.438 146 I CB 0.143 38.187 38.000 0.074 0.000 1.342 146 I HN 0.656 nan 8.210 nan 0.000 0.577 147 R N 8.143 128.677 120.500 0.058 0.000 2.596 147 R HA 0.328 4.671 4.340 0.005 0.000 0.267 147 R C -1.592 174.753 176.300 0.074 0.000 1.026 147 R CA -1.551 54.583 56.100 0.057 0.000 1.087 147 R CB 0.334 30.665 30.300 0.052 0.000 1.132 147 R HN 0.482 nan 8.270 nan 0.000 0.531 148 P HA -0.172 nan 4.420 nan 0.000 0.218 148 P C 0.634 177.990 177.300 0.094 0.000 1.148 148 P CA 1.396 64.535 63.100 0.065 0.000 0.822 148 P CB 0.181 31.909 31.700 0.047 0.000 0.784 149 A N -0.571 122.316 122.820 0.112 0.000 2.251 149 A HA 0.050 4.373 4.320 0.005 0.000 0.209 149 A C 0.791 178.528 177.584 0.255 0.000 1.187 149 A CA 0.140 52.279 52.037 0.171 0.000 0.823 149 A CB -0.535 18.550 19.000 0.141 0.000 0.846 149 A HN 0.237 nan 8.150 nan 0.000 0.486 150 E N -0.320 120.006 120.200 0.209 0.000 2.195 150 E HA 0.619 4.972 4.350 0.005 0.000 0.271 150 E C -1.069 175.699 176.600 0.280 0.000 0.923 150 E CA -0.485 56.058 56.400 0.237 0.000 0.790 150 E CB 1.690 31.480 29.700 0.150 0.000 1.155 150 E HN 0.126 nan 8.360 nan 0.000 0.402 151 S N 0.911 116.840 115.700 0.381 0.000 2.540 151 S HA 0.335 4.808 4.470 0.005 0.000 0.275 151 S C -0.697 174.151 174.600 0.413 0.000 1.123 151 S CA -0.757 57.663 58.200 0.366 0.000 0.907 151 S CB 1.747 65.220 63.200 0.455 0.000 1.081 151 S HN 0.253 nan 8.310 nan 0.000 0.476 152 V N 3.256 123.347 119.914 0.295 0.000 2.546 152 V HA 0.437 4.561 4.120 0.005 0.000 0.284 152 V C -1.099 175.184 176.094 0.315 0.000 1.050 152 V CA -0.132 62.386 62.300 0.364 0.000 0.981 152 V CB 0.309 32.331 31.823 0.332 0.000 0.990 152 V HN 0.800 nan 8.190 nan 0.000 0.474 153 Y N 3.092 123.585 120.300 0.322 0.000 2.524 153 Y HA 0.673 5.226 4.550 0.006 0.000 0.344 153 Y C 0.234 176.302 175.900 0.279 0.000 1.012 153 Y CA -0.844 57.405 58.100 0.248 0.000 1.068 153 Y CB 1.867 40.418 38.460 0.151 0.000 1.249 153 Y HN 0.525 nan 8.280 nan 0.000 0.468 154 R N 2.501 123.138 120.500 0.228 0.000 2.599 154 R HA 0.718 5.061 4.340 0.005 0.000 0.295 154 R C -2.233 174.056 176.300 -0.018 0.000 0.963 154 R CA -0.923 55.136 56.100 -0.069 0.000 0.883 154 R CB 1.326 31.503 30.300 -0.204 0.000 1.171 154 R HN 0.657 nan 8.270 nan 0.000 0.450 155 L N 3.859 125.028 121.223 -0.090 0.000 2.372 155 L HA 0.399 4.742 4.340 0.005 0.000 0.273 155 L C -1.384 175.248 176.870 -0.396 0.000 0.989 155 L CA -0.294 54.470 54.840 -0.127 0.000 0.841 155 L CB 1.716 43.827 42.059 0.088 0.000 1.225 155 L HN 0.634 nan 8.230 nan 0.000 0.414 156 D N 4.920 125.151 120.400 -0.283 0.000 2.317 156 D HA 0.193 4.836 4.640 0.005 0.000 0.234 156 D C -0.812 175.381 176.300 -0.178 0.000 1.112 156 D CA -0.247 53.607 54.000 -0.242 0.000 0.840 156 D CB 0.553 41.288 40.800 -0.108 0.000 1.078 156 D HN 0.437 nan 8.370 nan 0.000 0.486 157 F N 4.896 124.858 119.950 0.021 0.000 2.468 157 F HA 0.111 4.641 4.527 0.006 0.000 0.356 157 F C 2.065 177.859 175.800 -0.009 0.000 1.167 157 F CA -0.730 57.273 58.000 0.005 0.000 1.135 157 F CB 0.283 39.267 39.000 -0.027 0.000 1.197 157 F HN 0.408 nan 8.300 nan 0.000 0.569 158 I N -0.185 120.484 120.570 0.165 0.000 2.916 158 I HA -0.072 4.102 4.170 0.005 0.000 0.267 158 I C 0.429 176.587 176.117 0.069 0.000 1.263 158 I CA 0.919 62.273 61.300 0.090 0.000 1.471 158 I CB -0.231 37.808 38.000 0.066 0.000 1.089 158 I HN 0.594 nan 8.210 nan 0.000 0.468 159 Q N 0.488 120.331 119.800 0.072 0.000 2.391 159 Q HA 0.304 4.647 4.340 0.005 0.000 0.279 159 Q C -0.595 175.359 176.000 -0.076 0.000 1.028 159 Q CA -0.575 55.225 55.803 -0.005 0.000 0.836 159 Q CB 2.024 30.745 28.738 -0.028 0.000 1.414 159 Q HN 0.293 nan 8.270 nan 0.000 0.397 160 Q N 0.356 120.088 119.800 -0.114 0.000 2.477 160 Q HA 0.191 4.534 4.340 0.005 0.000 0.252 160 Q C -0.244 175.620 176.000 -0.228 0.000 0.869 160 Q CA -0.044 55.630 55.803 -0.215 0.000 0.969 160 Q CB 1.077 29.738 28.738 -0.128 0.000 1.144 160 Q HN 0.478 nan 8.270 nan 0.000 0.577 161 Q N 1.049 120.761 119.800 -0.146 0.000 2.227 161 Q HA 0.193 4.536 4.340 0.005 0.000 0.245 161 Q C -0.266 175.660 176.000 -0.123 0.000 0.926 161 Q CA -0.066 55.662 55.803 -0.125 0.000 0.895 161 Q CB 1.063 29.754 28.738 -0.079 0.000 1.230 161 Q HN 0.076 nan 8.270 nan 0.000 0.450 162 K N -0.005 120.332 120.400 -0.106 0.000 3.167 162 K HA -0.170 4.154 4.320 0.005 0.000 0.272 162 K C -0.622 175.918 176.600 -0.100 0.000 1.137 162 K CA 0.479 56.718 56.287 -0.081 0.000 0.800 162 K CB -2.467 30.001 32.500 -0.055 0.000 1.253 162 K HN 0.551 nan 8.250 nan 0.000 0.497 163 L N 0.528 121.651 121.223 -0.166 0.000 2.325 163 L HA 0.414 4.758 4.340 0.005 0.000 0.278 163 L C 0.365 177.192 176.870 -0.073 0.000 1.023 163 L CA -0.526 54.183 54.840 -0.218 0.000 0.811 163 L CB 1.839 43.533 42.059 -0.609 0.000 1.249 163 L HN 0.136 nan 8.230 nan 0.000 0.431 164 Q N 2.509 122.378 119.800 0.114 0.000 2.274 164 Q HA 0.281 4.624 4.340 0.005 0.000 0.268 164 Q C -1.296 174.975 176.000 0.453 0.000 1.015 164 Q CA -0.778 55.161 55.803 0.226 0.000 0.775 164 Q CB 2.218 31.026 28.738 0.118 0.000 1.256 164 Q HN 0.493 nan 8.270 nan 0.000 0.442 165 F N 3.653 123.805 119.950 0.336 0.000 2.602 165 F HA -0.021 4.509 4.527 0.004 0.000 0.385 165 F C 0.468 176.224 175.800 -0.074 0.000 1.063 165 F CA 1.000 59.008 58.000 0.014 0.000 1.233 165 F CB 0.754 39.705 39.000 -0.082 0.000 1.067 165 F HN 0.765 nan 8.300 nan 0.000 0.564 166 D N 2.885 122.730 120.400 -0.924 0.000 2.566 166 D HA 0.050 4.694 4.640 0.005 0.000 0.253 166 D C -0.545 175.242 176.300 -0.855 0.000 0.992 166 D CA 1.062 54.699 54.000 -0.606 0.000 0.940 166 D CB 0.277 40.934 40.800 -0.238 0.000 1.095 166 D HN 0.657 nan 8.370 nan 0.000 0.480 167 H N -2.710 115.518 119.070 -1.404 0.000 3.081 167 H HA 0.109 4.668 4.556 0.005 0.000 0.322 167 H C -1.550 173.405 175.328 -0.622 0.000 1.266 167 H CA -1.019 54.458 56.048 -0.952 0.000 1.279 167 H CB -0.839 28.715 29.762 -0.346 0.000 1.954 167 H HN 0.013 nan 8.280 nan 0.000 0.530 168 W N 1.668 122.810 121.300 -0.262 0.000 2.137 168 W HA 0.241 4.904 4.660 0.004 0.000 0.344 168 W C 0.836 177.085 176.519 -0.448 0.000 1.286 168 W CA 0.114 57.270 57.345 -0.315 0.000 1.240 168 W CB 0.444 29.779 29.460 -0.209 0.000 1.141 168 W HN 0.613 nan 8.180 nan 0.000 0.579 169 N N 1.984 120.574 118.700 -0.185 0.000 2.750 169 N HA 0.241 4.984 4.740 0.005 0.000 0.253 169 N C -2.158 173.174 175.510 -0.296 0.000 1.408 169 N CA -0.217 52.700 53.050 -0.223 0.000 0.780 169 N CB 0.460 38.809 38.487 -0.230 0.000 1.191 169 N HN 0.126 nan 8.380 nan 0.000 0.511 170 V N 2.241 121.871 119.914 -0.475 0.000 2.357 170 V HA 0.558 4.681 4.120 0.005 0.000 0.284 170 V C -0.411 175.427 176.094 -0.427 0.000 1.018 170 V CA -0.626 61.288 62.300 -0.644 0.000 0.841 170 V CB 1.612 32.583 31.823 -1.421 0.000 0.991 170 V HN 0.195 nan 8.190 nan 0.000 0.437 171 V N 6.589 126.343 119.914 -0.267 0.000 2.638 171 V HA 0.506 4.629 4.120 0.005 0.000 0.306 171 V C -0.417 175.626 176.094 -0.085 0.000 1.052 171 V CA -0.585 61.635 62.300 -0.133 0.000 0.885 171 V CB 2.154 33.931 31.823 -0.076 0.000 0.999 171 V HN 0.609 nan 8.190 nan 0.000 0.424 172 L N 3.909 125.113 121.223 -0.032 0.000 2.296 172 L HA 0.461 4.804 4.340 0.005 0.000 0.286 172 L C 0.552 177.441 176.870 0.031 0.000 1.023 172 L CA -0.538 54.313 54.840 0.018 0.000 0.812 172 L CB 1.903 43.995 42.059 0.055 0.000 1.223 172 L HN 0.891 nan 8.230 nan 0.000 0.421 173 D N 1.120 121.541 120.400 0.035 0.000 2.339 173 D HA 0.036 4.680 4.640 0.005 0.000 0.217 173 D C -0.001 176.323 176.300 0.040 0.000 1.050 173 D CA 0.250 54.270 54.000 0.032 0.000 0.856 173 D CB 0.396 41.209 40.800 0.023 0.000 0.922 173 D HN 0.046 nan 8.370 nan 0.000 0.518 174 K N 0.327 120.759 120.400 0.053 0.000 2.502 174 K HA 0.397 4.720 4.320 0.005 0.000 0.257 174 K C -2.938 173.706 176.600 0.074 0.000 0.938 174 K CA -2.128 54.192 56.287 0.056 0.000 0.819 174 K CB 1.625 34.156 32.500 0.053 0.000 1.333 174 K HN -0.186 nan 8.250 nan 0.000 0.434 175 P HA 0.134 nan 4.420 nan 0.000 0.261 175 P C -0.176 177.183 177.300 0.100 0.000 1.203 175 P CA 0.469 63.623 63.100 0.090 0.000 0.767 175 P CB 0.450 32.194 31.700 0.073 0.000 0.785 176 G N 2.243 111.122 108.800 0.131 0.000 2.474 176 G HA2 0.495 4.458 3.960 0.005 0.000 0.234 176 G HA3 0.495 4.458 3.960 0.005 0.000 0.234 176 G C -1.729 173.280 174.900 0.182 0.000 1.204 176 G CA -0.469 44.711 45.100 0.135 0.000 0.939 176 G HN 0.509 nan 8.290 nan 0.000 0.491 177 K N -0.858 119.641 120.400 0.165 0.000 2.546 177 K HA 0.629 4.952 4.320 0.005 0.000 0.264 177 K C -1.594 175.078 176.600 0.120 0.000 0.937 177 K CA -0.697 55.704 56.287 0.191 0.000 0.833 177 K CB 2.556 35.136 32.500 0.133 0.000 1.378 177 K HN 1.228 nan 8.250 nan 0.000 0.432 178 V N -1.101 118.877 119.914 0.107 0.000 2.932 178 V HA 0.606 4.729 4.120 0.005 0.000 0.307 178 V C -1.055 175.036 176.094 -0.005 0.000 1.147 178 V CA -0.667 61.603 62.300 -0.051 0.000 0.951 178 V CB 1.680 33.383 31.823 -0.199 0.000 1.031 178 V HN 0.734 nan 8.190 nan 0.000 0.426 179 T N 5.168 119.670 114.554 -0.087 0.000 2.786 179 T HA 0.671 5.024 4.350 0.005 0.000 0.283 179 T C -0.299 174.361 174.700 -0.067 0.000 0.992 179 T CA -0.090 61.992 62.100 -0.030 0.000 0.954 179 T CB 1.100 69.963 68.868 -0.008 0.000 0.934 179 T HN 0.658 nan 8.240 nan 0.000 0.440 180 I N 3.688 124.248 120.570 -0.017 0.000 2.330 180 I HA 0.270 4.443 4.170 0.005 0.000 0.286 180 I C 0.205 176.496 176.117 0.290 0.000 1.025 180 I CA -0.444 60.866 61.300 0.016 0.000 1.197 180 I CB 0.920 38.810 38.000 -0.184 0.000 1.358 180 I HN 0.500 nan 8.210 nan 0.000 0.467 181 T N 4.516 119.235 114.554 0.275 0.000 2.794 181 T HA 0.488 4.841 4.350 0.005 0.000 0.280 181 T C 0.475 175.392 174.700 0.362 0.000 0.987 181 T CA -0.553 61.696 62.100 0.248 0.000 0.993 181 T CB 1.734 70.653 68.868 0.085 0.000 0.939 181 T HN 0.694 nan 8.240 nan 0.000 0.449 182 G N 1.550 110.503 108.800 0.255 0.000 2.528 182 G HA2 0.601 4.565 3.960 0.005 0.000 0.289 182 G HA3 0.601 4.565 3.960 0.005 0.000 0.289 182 G C -0.063 174.829 174.900 -0.013 0.000 1.192 182 G CA -0.576 44.629 45.100 0.175 0.000 0.921 182 G HN 0.811 nan 8.290 nan 0.000 0.512 183 T N -2.626 111.906 114.554 -0.038 0.000 2.924 183 T HA 0.594 4.947 4.350 0.005 0.000 0.291 183 T C 0.321 175.048 174.700 0.045 0.000 1.045 183 T CA -0.488 61.605 62.100 -0.012 0.000 1.015 183 T CB 1.572 70.487 68.868 0.078 0.000 1.103 183 T HN 0.613 nan 8.240 nan 0.000 0.496 184 S N 0.773 116.504 115.700 0.053 0.000 2.552 184 S HA 0.004 4.477 4.470 0.005 0.000 0.289 184 S C 1.215 175.923 174.600 0.179 0.000 1.304 184 S CA -0.331 57.928 58.200 0.098 0.000 1.063 184 S CB 0.099 63.351 63.200 0.087 0.000 0.848 184 S HN 0.693 nan 8.310 nan 0.000 0.499 185 Q N 2.725 122.608 119.800 0.140 0.000 2.515 185 Q HA 0.076 4.419 4.340 0.005 0.000 0.212 185 Q C 0.600 176.686 176.000 0.143 0.000 0.970 185 Q CA 0.485 56.381 55.803 0.156 0.000 0.941 185 Q CB -0.124 28.694 28.738 0.133 0.000 0.998 185 Q HN 0.595 nan 8.270 nan 0.000 0.518 186 N N -1.137 117.652 118.700 0.148 0.000 2.250 186 N HA -0.039 4.704 4.740 0.005 0.000 0.190 186 N C -0.163 175.450 175.510 0.172 0.000 1.116 186 N CA -0.074 53.050 53.050 0.125 0.000 0.881 186 N CB 0.284 38.830 38.487 0.097 0.000 1.006 186 N HN 0.204 nan 8.380 nan 0.000 0.491 187 W N 4.073 125.375 121.300 0.003 0.000 2.381 187 W HA 0.099 4.762 4.660 0.005 0.000 0.321 187 W C 0.033 176.525 176.519 -0.045 0.000 1.407 187 W CA -0.378 56.953 57.345 -0.022 0.000 1.274 187 W CB 0.115 29.557 29.460 -0.030 0.000 1.310 187 W HN -0.133 nan 8.180 nan 0.000 0.551 188 T N 5.834 120.182 114.554 -0.345 0.000 2.910 188 T HA 0.283 4.636 4.350 0.005 0.000 0.323 188 T C -1.860 172.313 174.700 -0.878 0.000 1.091 188 T CA -1.897 59.903 62.100 -0.501 0.000 0.960 188 T CB 1.364 70.109 68.868 -0.206 0.000 1.024 188 T HN 0.238 nan 8.240 nan 0.000 0.509 189 P HA -0.115 nan 4.420 nan 0.000 0.216 189 P C 1.117 178.111 177.300 -0.509 0.000 1.150 189 P CA 1.013 63.326 63.100 -1.311 0.000 0.843 189 P CB 0.206 31.051 31.700 -1.426 0.000 0.787 190 D N -1.320 118.845 120.400 -0.392 0.000 2.162 190 D HA 0.010 4.653 4.640 0.005 0.000 0.203 190 D C 1.950 178.167 176.300 -0.139 0.000 0.967 190 D CA 0.963 54.840 54.000 -0.206 0.000 0.840 190 D CB -0.231 40.469 40.800 -0.167 0.000 0.972 190 D HN 0.196 nan 8.370 nan 0.000 0.482 191 L N 0.163 121.295 121.223 -0.152 0.000 2.249 191 L HA 0.072 4.415 4.340 0.005 0.000 0.207 191 L C 0.896 177.748 176.870 -0.030 0.000 1.090 191 L CA 0.671 55.464 54.840 -0.078 0.000 0.802 191 L CB -0.091 41.926 42.059 -0.070 0.000 0.947 191 L HN 0.021 nan 8.230 nan 0.000 0.453 192 T N -3.834 110.712 114.554 -0.014 0.000 2.883 192 T HA 0.305 4.658 4.350 0.005 0.000 0.301 192 T C -0.581 174.264 174.700 0.243 0.000 1.158 192 T CA -0.811 61.349 62.100 0.099 0.000 1.007 192 T CB 1.652 70.601 68.868 0.135 0.000 1.186 192 T HN -0.016 nan 8.240 nan 0.000 0.499 193 N N 0.641 119.468 118.700 0.213 0.000 2.520 193 N HA 0.328 5.071 4.740 0.005 0.000 0.273 193 N C -0.380 175.276 175.510 0.243 0.000 1.155 193 N CA -0.823 52.369 53.050 0.238 0.000 0.967 193 N CB 0.751 39.304 38.487 0.110 0.000 1.092 193 N HN 0.517 nan 8.380 nan 0.000 0.457 194 L N 3.418 124.728 121.223 0.145 0.000 2.584 194 L HA 0.047 4.390 4.340 0.005 0.000 0.272 194 L C -0.358 176.337 176.870 -0.292 0.000 1.195 194 L CA 0.673 55.198 54.840 -0.525 0.000 0.920 194 L CB 0.081 41.566 42.059 -0.957 0.000 1.173 194 L HN 0.489 nan 8.230 nan 0.000 0.489 195 M N 3.894 123.332 119.600 -0.270 0.000 2.314 195 M HA 0.211 4.694 4.480 0.005 0.000 0.342 195 M C 1.562 177.757 176.300 -0.174 0.000 1.171 195 M CA -0.136 55.073 55.300 -0.152 0.000 1.098 195 M CB 1.118 33.667 32.600 -0.084 0.000 1.559 195 M HN 0.706 nan 8.290 nan 0.000 0.459 196 T N 1.711 116.195 114.554 -0.117 0.000 2.803 196 T HA -0.172 4.181 4.350 0.005 0.000 0.269 196 T C 1.477 176.117 174.700 -0.100 0.000 1.052 196 T CA 1.586 63.624 62.100 -0.104 0.000 1.136 196 T CB -0.275 68.552 68.868 -0.069 0.000 0.864 196 T HN 0.682 nan 8.240 nan 0.000 0.467 197 R N 1.371 121.821 120.500 -0.084 0.000 2.285 197 R HA 0.041 4.384 4.340 0.005 0.000 0.213 197 R C 1.770 178.021 176.300 -0.082 0.000 1.068 197 R CA 0.934 56.993 56.100 -0.069 0.000 1.004 197 R CB -0.367 29.905 30.300 -0.046 0.000 0.873 197 R HN 0.407 nan 8.270 nan 0.000 0.467 198 Q N 0.871 120.597 119.800 -0.123 0.000 2.403 198 Q HA 0.229 4.572 4.340 0.005 0.000 0.203 198 Q C -0.130 175.781 176.000 -0.149 0.000 0.932 198 Q CA -0.020 55.704 55.803 -0.132 0.000 0.945 198 Q CB 0.393 29.017 28.738 -0.190 0.000 1.045 198 Q HN 0.327 nan 8.270 nan 0.000 0.511 199 L N 1.955 123.089 121.223 -0.148 0.000 2.319 199 L HA 0.239 4.582 4.340 0.005 0.000 0.280 199 L C -0.110 176.688 176.870 -0.120 0.000 1.099 199 L CA -0.366 54.395 54.840 -0.132 0.000 0.828 199 L CB 0.517 42.506 42.059 -0.117 0.000 1.150 199 L HN 0.077 nan 8.230 nan 0.000 0.442 200 L N 2.281 123.416 121.223 -0.146 0.000 2.439 200 L HA 0.393 4.736 4.340 0.005 0.000 0.261 200 L C -0.406 176.324 176.870 -0.234 0.000 1.153 200 L CA -0.272 54.448 54.840 -0.200 0.000 0.808 200 L CB 0.935 42.820 42.059 -0.291 0.000 1.126 200 L HN 0.563 nan 8.230 nan 0.000 0.460 201 D N 0.813 121.087 120.400 -0.210 0.000 2.738 201 D HA 0.506 5.150 4.640 0.005 0.000 0.237 201 D C -2.503 173.700 176.300 -0.161 0.000 1.123 201 D CA -1.129 52.769 54.000 -0.169 0.000 0.856 201 D CB 2.166 42.910 40.800 -0.093 0.000 1.552 201 D HN 0.259 nan 8.370 nan 0.000 0.480 202 P HA 0.489 nan 4.420 nan 0.000 0.278 202 P C -1.255 175.969 177.300 -0.126 0.000 1.266 202 P CA -0.689 62.363 63.100 -0.080 0.000 0.807 202 P CB 1.249 32.954 31.700 0.008 0.000 1.094 203 A N 0.615 123.418 122.820 -0.029 0.000 2.304 203 A HA 0.608 4.931 4.320 0.005 0.000 0.301 203 A C 0.103 177.782 177.584 0.159 0.000 1.132 203 A CA -0.567 51.512 52.037 0.070 0.000 0.819 203 A CB 0.186 19.211 19.000 0.042 0.000 1.094 203 A HN 0.628 nan 8.150 nan 0.000 0.492 204 A N 2.116 125.085 122.820 0.249 0.000 2.302 204 A HA 0.600 4.923 4.320 0.005 0.000 0.295 204 A C -0.295 177.156 177.584 -0.223 0.000 1.235 204 A CA -0.226 51.742 52.037 -0.114 0.000 0.876 204 A CB -0.325 18.387 19.000 -0.481 0.000 1.133 204 A HN 0.684 nan 8.150 nan 0.000 0.533 205 I N 2.998 123.370 120.570 -0.330 0.000 2.362 205 I HA 0.449 4.622 4.170 0.005 0.000 0.289 205 I C -1.012 174.917 176.117 -0.314 0.000 0.994 205 I CA -0.211 61.014 61.300 -0.126 0.000 1.158 205 I CB 1.160 39.228 38.000 0.114 0.000 1.315 205 I HN 0.531 nan 8.210 nan 0.000 0.451 206 F N 4.828 124.816 119.950 0.064 0.000 2.556 206 F HA 0.712 5.242 4.527 0.006 0.000 0.327 206 F C -0.422 175.520 175.800 0.237 0.000 1.059 206 F CA -0.757 57.238 58.000 -0.007 0.000 0.953 206 F CB 1.661 40.547 39.000 -0.191 0.000 1.227 206 F HN 0.508 nan 8.300 nan 0.000 0.478 207 W N 0.646 122.084 121.300 0.231 0.000 3.153 207 W HA 0.751 5.413 4.660 0.004 0.000 0.316 207 W C -2.055 174.541 176.519 0.128 0.000 1.255 207 W CA -1.347 56.078 57.345 0.134 0.000 1.192 207 W CB 1.264 30.770 29.460 0.077 0.000 1.400 207 W HN 0.665 nan 8.180 nan 0.000 0.568 208 R N 2.237 122.946 120.500 0.349 0.000 2.673 208 R HA 0.562 4.905 4.340 0.005 0.000 0.281 208 R C -1.055 175.387 176.300 0.236 0.000 0.991 208 R CA -0.788 55.449 56.100 0.228 0.000 0.896 208 R CB 2.038 32.420 30.300 0.137 0.000 1.201 208 R HN 0.719 nan 8.270 nan 0.000 0.457 209 K N 1.698 122.216 120.400 0.197 0.000 2.185 209 K HA 0.215 4.538 4.320 0.005 0.000 0.240 209 K C 0.474 177.129 176.600 0.092 0.000 0.983 209 K CA -0.790 55.583 56.287 0.143 0.000 0.873 209 K CB 1.541 34.127 32.500 0.144 0.000 1.118 209 K HN 0.593 nan 8.250 nan 0.000 0.441 210 E N 1.166 121.408 120.200 0.070 0.000 2.253 210 E HA -0.252 4.101 4.350 0.005 0.000 0.202 210 E C 0.690 177.317 176.600 0.045 0.000 1.014 210 E CA 1.692 58.123 56.400 0.051 0.000 0.823 210 E CB 0.028 29.751 29.700 0.040 0.000 0.736 210 E HN 0.554 nan 8.360 nan 0.000 0.478 211 D N -0.335 120.093 120.400 0.048 0.000 2.433 211 D HA -0.022 4.621 4.640 0.005 0.000 0.211 211 D C 0.101 176.425 176.300 0.040 0.000 1.114 211 D CA -0.030 53.992 54.000 0.038 0.000 0.837 211 D CB 0.239 41.058 40.800 0.033 0.000 0.984 211 D HN -0.010 nan 8.370 nan 0.000 0.505 212 S N -0.493 115.238 115.700 0.051 0.000 2.536 212 S HA 0.501 4.974 4.470 0.005 0.000 0.298 212 S C -0.359 174.269 174.600 0.047 0.000 1.083 212 S CA -0.773 57.456 58.200 0.047 0.000 0.995 212 S CB 2.241 65.475 63.200 0.057 0.000 1.058 212 S HN -0.139 nan 8.310 nan 0.000 0.488 213 D N 0.753 121.176 120.400 0.038 0.000 2.501 213 D HA 0.409 5.052 4.640 0.005 0.000 0.224 213 D C -0.024 176.298 176.300 0.037 0.000 1.202 213 D CA 0.039 54.061 54.000 0.036 0.000 0.829 213 D CB 0.886 41.703 40.800 0.028 0.000 1.023 213 D HN 0.704 nan 8.370 nan 0.000 0.499 214 A N 0.877 123.720 122.820 0.039 0.000 2.342 214 A HA 0.619 4.942 4.320 0.005 0.000 0.323 214 A C 0.142 177.750 177.584 0.039 0.000 1.125 214 A CA -0.604 51.455 52.037 0.037 0.000 0.785 214 A CB 1.360 20.372 19.000 0.020 0.000 1.221 214 A HN -0.068 nan 8.150 nan 0.000 0.463 215 M N 1.834 121.474 119.600 0.068 0.000 2.249 215 M HA 0.341 4.824 4.480 0.005 0.000 0.351 215 M C -0.678 175.627 176.300 0.008 0.000 1.180 215 M CA -0.067 55.279 55.300 0.076 0.000 1.127 215 M CB 0.926 33.635 32.600 0.183 0.000 1.546 215 M HN 0.809 nan 8.290 nan 0.000 0.461 216 D N 1.863 122.081 120.400 -0.304 0.000 2.601 216 D HA 0.729 5.373 4.640 0.005 0.000 0.230 216 D C -1.589 174.021 176.300 -1.149 0.000 1.106 216 D CA 0.038 53.614 54.000 -0.707 0.000 0.873 216 D CB 1.796 42.191 40.800 -0.674 0.000 1.515 216 D HN 0.603 nan 8.370 nan 0.000 0.468 217 W N 0.956 121.539 121.300 -1.194 0.000 2.874 217 W HA 0.408 5.071 4.660 0.004 0.000 0.403 217 W C -1.178 175.015 176.519 -0.543 0.000 1.144 217 W CA -0.853 55.753 57.345 -1.231 0.000 1.175 217 W CB 0.018 28.846 29.460 -1.053 0.000 1.483 217 W HN 0.251 nan 8.180 nan 0.000 0.591 218 N N 0.893 119.618 118.700 0.043 0.000 2.868 218 N HA 0.073 4.816 4.740 0.005 0.000 0.252 218 N C 0.138 175.760 175.510 0.186 0.000 1.130 218 N CA -0.029 53.101 53.050 0.133 0.000 1.026 218 N CB 0.818 39.406 38.487 0.169 0.000 1.335 218 N HN 0.663 nan 8.380 nan 0.000 0.516 219 E N 1.515 121.754 120.200 0.066 0.000 2.086 219 E HA -0.282 4.072 4.350 0.005 0.000 0.205 219 E C 1.823 178.570 176.600 0.245 0.000 1.027 219 E CA 2.604 59.129 56.400 0.207 0.000 0.830 219 E CB -0.355 29.336 29.700 -0.014 0.000 0.751 219 E HN 0.738 nan 8.360 nan 0.000 0.456 220 A N 1.417 124.324 122.820 0.145 0.000 1.834 220 A HA -0.277 4.046 4.320 0.005 0.000 0.216 220 A C 1.939 179.618 177.584 0.159 0.000 1.203 220 A CA 2.081 54.199 52.037 0.134 0.000 0.621 220 A CB -0.941 18.112 19.000 0.088 0.000 0.841 220 A HN 0.172 nan 8.150 nan 0.000 0.446 221 D N -0.049 120.434 120.400 0.137 0.000 2.133 221 D HA -0.130 4.514 4.640 0.005 0.000 0.195 221 D C 2.210 178.642 176.300 0.219 0.000 0.997 221 D CA 1.711 55.797 54.000 0.144 0.000 0.840 221 D CB -0.579 40.283 40.800 0.102 0.000 0.947 221 D HN 0.442 nan 8.370 nan 0.000 0.452 222 A N 0.607 123.555 122.820 0.215 0.000 1.940 222 A HA -0.169 4.154 4.320 0.005 0.000 0.219 222 A C 2.173 180.042 177.584 0.475 0.000 1.176 222 A CA 1.131 53.331 52.037 0.272 0.000 0.631 222 A CB -0.601 18.430 19.000 0.051 0.000 0.814 222 A HN 0.255 nan 8.150 nan 0.000 0.446 223 L N -0.342 121.100 121.223 0.366 0.000 2.131 223 L HA -0.024 4.319 4.340 0.005 0.000 0.206 223 L C 2.153 179.121 176.870 0.163 0.000 1.087 223 L CA 2.299 57.320 54.840 0.302 0.000 0.767 223 L CB -0.607 41.633 42.059 0.301 0.000 0.917 223 L HN 0.556 nan 8.230 nan 0.000 0.441 224 E N -0.918 119.394 120.200 0.187 0.000 2.023 224 E HA -0.289 4.064 4.350 0.005 0.000 0.196 224 E C 2.136 178.847 176.600 0.185 0.000 1.003 224 E CA 1.650 58.140 56.400 0.150 0.000 0.809 224 E CB -0.353 29.426 29.700 0.133 0.000 0.755 224 E HN 0.445 nan 8.360 nan 0.000 0.449 225 F N 1.221 121.212 119.950 0.069 0.000 2.063 225 F HA -0.167 4.363 4.527 0.005 0.000 0.298 225 F C 2.138 177.888 175.800 -0.084 0.000 1.109 225 F CA 1.908 59.971 58.000 0.105 0.000 1.212 225 F CB -1.204 37.958 39.000 0.271 0.000 0.973 225 F HN 0.097 nan 8.300 nan 0.000 0.480 226 G N 0.083 108.728 108.800 -0.259 0.000 2.469 226 G HA2 -0.275 3.688 3.960 0.005 0.000 0.219 226 G HA3 -0.275 3.688 3.960 0.005 0.000 0.219 226 G C 1.593 175.860 174.900 -1.055 0.000 1.150 226 G CA 0.894 44.985 45.100 -1.682 0.000 0.763 226 G HN 0.393 nan 8.290 nan 0.000 0.561 227 E N 0.628 120.599 120.200 -0.381 0.000 2.077 227 E HA -0.096 4.257 4.350 0.005 0.000 0.193 227 E C 2.728 179.351 176.600 0.039 0.000 0.989 227 E CA 0.632 57.012 56.400 -0.033 0.000 0.800 227 E CB -0.271 29.465 29.700 0.061 0.000 0.746 227 E HN 0.466 nan 8.360 nan 0.000 0.452 228 R N 0.557 121.097 120.500 0.067 0.000 2.096 228 R HA -0.051 4.293 4.340 0.005 0.000 0.235 228 R C 2.659 179.034 176.300 0.125 0.000 1.127 228 R CA 0.794 56.960 56.100 0.110 0.000 0.968 228 R CB -0.508 29.886 30.300 0.156 0.000 0.861 228 R HN 0.172 nan 8.270 nan 0.000 0.440 229 L N 1.098 122.421 121.223 0.167 0.000 2.129 229 L HA -0.243 4.100 4.340 0.005 0.000 0.212 229 L C 2.605 179.519 176.870 0.074 0.000 1.087 229 L CA 1.674 56.659 54.840 0.242 0.000 0.757 229 L CB -0.865 41.403 42.059 0.348 0.000 0.896 229 L HN 0.322 nan 8.230 nan 0.000 0.434 230 S N -1.024 114.721 115.700 0.075 0.000 2.382 230 S HA -0.177 4.297 4.470 0.005 0.000 0.228 230 S C 1.499 175.976 174.600 -0.205 0.000 1.027 230 S CA 1.301 59.414 58.200 -0.145 0.000 0.991 230 S CB -0.312 62.893 63.200 0.008 0.000 0.823 230 S HN 0.394 nan 8.310 nan 0.000 0.469 231 D N 1.400 121.746 120.400 -0.089 0.000 2.289 231 D HA 0.201 4.844 4.640 0.005 0.000 0.207 231 D C 1.835 178.080 176.300 -0.091 0.000 0.966 231 D CA 0.362 54.312 54.000 -0.084 0.000 0.868 231 D CB -0.225 40.559 40.800 -0.027 0.000 0.943 231 D HN 0.372 nan 8.370 nan 0.000 0.514 232 L N 0.642 121.827 121.223 -0.064 0.000 2.201 232 L HA -0.041 4.302 4.340 0.005 0.000 0.212 232 L C 2.399 179.196 176.870 -0.121 0.000 1.105 232 L CA 0.721 55.556 54.840 -0.008 0.000 0.775 232 L CB -0.353 41.784 42.059 0.131 0.000 0.913 232 L HN -0.048 nan 8.230 nan 0.000 0.440 233 A N 0.345 122.852 122.820 -0.521 0.000 2.076 233 A HA -0.201 4.122 4.320 0.005 0.000 0.220 233 A C 2.270 179.625 177.584 -0.382 0.000 1.160 233 A CA 1.525 52.954 52.037 -1.014 0.000 0.653 233 A CB -0.280 17.804 19.000 -1.527 0.000 0.801 233 A HN 0.392 nan 8.150 nan 0.000 0.455 234 K N -0.514 119.745 120.400 -0.236 0.000 2.186 234 K HA 0.167 4.490 4.320 0.005 0.000 0.202 234 K C 1.627 178.201 176.600 -0.043 0.000 1.052 234 K CA 0.836 57.050 56.287 -0.122 0.000 0.965 234 K CB -0.190 32.246 32.500 -0.106 0.000 0.746 234 K HN 0.493 nan 8.250 nan 0.000 0.457 235 I N 1.604 122.165 120.570 -0.015 0.000 2.099 235 I HA -0.273 3.900 4.170 0.005 0.000 0.239 235 I C 1.008 177.155 176.117 0.051 0.000 1.066 235 I CA 1.276 62.593 61.300 0.027 0.000 1.324 235 I CB -0.155 37.877 38.000 0.054 0.000 1.037 235 I HN 0.214 nan 8.210 nan 0.000 0.401 236 R N -0.319 120.238 120.500 0.094 0.000 2.663 236 R HA 0.279 4.623 4.340 0.005 0.000 0.267 236 R C 0.059 176.486 176.300 0.212 0.000 1.038 236 R CA -0.795 55.376 56.100 0.118 0.000 0.886 236 R CB 1.252 31.618 30.300 0.111 0.000 1.249 236 R HN -0.224 nan 8.270 nan 0.000 0.463 237 K N 0.507 121.013 120.400 0.178 0.000 2.360 237 K HA -0.030 4.293 4.320 0.005 0.000 0.201 237 K C -0.248 176.464 176.600 0.188 0.000 1.046 237 K CA 1.122 57.545 56.287 0.227 0.000 0.940 237 K CB 0.181 32.752 32.500 0.118 0.000 0.748 237 K HN 0.410 nan 8.250 nan 0.000 0.465 238 V N 0.641 120.615 119.914 0.100 0.000 3.001 238 V HA 0.461 4.584 4.120 0.005 0.000 0.314 238 V C -0.603 175.432 176.094 -0.098 0.000 1.099 238 V CA -0.970 61.267 62.300 -0.105 0.000 0.989 238 V CB 1.806 33.583 31.823 -0.077 0.000 1.040 238 V HN 0.221 nan 8.190 nan 0.000 0.434 239 M N 2.439 121.838 119.600 -0.335 0.000 2.470 239 M HA 0.683 5.166 4.480 0.005 0.000 0.285 239 M C -2.460 173.597 176.300 -0.405 0.000 1.213 239 M CA -0.333 54.841 55.300 -0.209 0.000 0.901 239 M CB 2.459 34.955 32.600 -0.173 0.000 1.718 239 M HN 0.593 nan 8.290 nan 0.000 0.469 240 Y N 2.215 122.458 120.300 -0.095 0.000 2.524 240 Y HA 0.796 5.349 4.550 0.005 0.000 0.344 240 Y C -1.205 174.646 175.900 -0.083 0.000 1.012 240 Y CA -0.551 57.611 58.100 0.103 0.000 1.068 240 Y CB 1.764 40.400 38.460 0.292 0.000 1.249 240 Y HN 0.557 nan 8.280 nan 0.000 0.468 241 F N 1.068 121.254 119.950 0.393 0.000 2.613 241 F HA 0.611 5.141 4.527 0.005 0.000 0.314 241 F C -0.988 174.988 175.800 0.294 0.000 1.075 241 F CA -1.205 56.980 58.000 0.310 0.000 0.945 241 F CB 1.476 40.623 39.000 0.247 0.000 1.310 241 F HN 0.138 nan 8.300 nan 0.000 0.467 242 L N 3.282 124.743 121.223 0.396 0.000 2.298 242 L HA 0.540 4.884 4.340 0.005 0.000 0.284 242 L C -0.918 176.062 176.870 0.184 0.000 1.013 242 L CA -0.459 54.546 54.840 0.274 0.000 0.824 242 L CB 1.379 43.529 42.059 0.152 0.000 1.221 242 L HN 0.517 nan 8.230 nan 0.000 0.418 243 I N 2.964 123.620 120.570 0.143 0.000 2.330 243 I HA 0.198 4.372 4.170 0.005 0.000 0.289 243 I C 0.000 176.016 176.117 -0.168 0.000 1.001 243 I CA -0.276 60.938 61.300 -0.144 0.000 1.193 243 I CB 1.812 39.546 38.000 -0.443 0.000 1.345 243 I HN 0.493 nan 8.210 nan 0.000 0.461 244 T N 6.873 121.319 114.554 -0.180 0.000 2.747 244 T HA 0.369 4.722 4.350 0.005 0.000 0.301 244 T C -0.228 174.368 174.700 -0.173 0.000 0.952 244 T CA -0.227 61.831 62.100 -0.070 0.000 0.983 244 T CB -0.175 68.688 68.868 -0.008 0.000 0.930 244 T HN 0.101 nan 8.240 nan 0.000 0.494 245 F N 2.441 122.426 119.950 0.059 0.000 2.445 245 F HA 0.467 4.997 4.527 0.006 0.000 0.359 245 F C 1.418 177.246 175.800 0.048 0.000 1.101 245 F CA -0.559 57.473 58.000 0.053 0.000 1.177 245 F CB 0.478 39.513 39.000 0.058 0.000 1.110 245 F HN 0.596 nan 8.300 nan 0.000 0.522 246 G N 2.365 111.265 108.800 0.167 0.000 2.599 246 G HA2 0.181 4.144 3.960 0.005 0.000 0.264 246 G HA3 0.181 4.144 3.960 0.005 0.000 0.264 246 G C -0.370 174.606 174.900 0.127 0.000 1.200 246 G CA -0.839 44.331 45.100 0.117 0.000 0.896 246 G HN 0.489 nan 8.290 nan 0.000 0.536 247 E N -0.202 120.048 120.200 0.085 0.000 2.558 247 E HA 0.206 4.559 4.350 0.005 0.000 0.255 247 E C 1.206 177.850 176.600 0.073 0.000 0.968 247 E CA 1.329 57.770 56.400 0.069 0.000 0.939 247 E CB 0.515 30.242 29.700 0.045 0.000 0.921 247 E HN 1.159 nan 8.360 nan 0.000 0.477 248 G N 1.209 110.050 108.800 0.067 0.000 2.194 248 G HA2 -0.268 3.695 3.960 0.005 0.000 0.236 248 G HA3 -0.268 3.695 3.960 0.005 0.000 0.236 248 G C 0.216 175.161 174.900 0.075 0.000 0.987 248 G CA 0.147 45.283 45.100 0.062 0.000 0.635 248 G HN 0.678 nan 8.290 nan 0.000 0.520 249 V N -3.221 116.759 119.914 0.109 0.000 3.001 249 V HA 0.987 5.110 4.120 0.005 0.000 0.314 249 V C -0.371 175.780 176.094 0.096 0.000 1.099 249 V CA -1.095 61.287 62.300 0.137 0.000 0.989 249 V CB 2.083 34.040 31.823 0.223 0.000 1.040 249 V HN 0.301 nan 8.190 nan 0.000 0.434 250 E N 1.366 121.564 120.200 -0.003 0.000 2.449 250 E HA 0.413 4.766 4.350 0.005 0.000 0.278 250 E C -2.492 173.860 176.600 -0.413 0.000 0.992 250 E CA -1.796 54.394 56.400 -0.351 0.000 0.807 250 E CB 2.774 32.342 29.700 -0.219 0.000 1.350 250 E HN 0.427 nan 8.360 nan 0.000 0.462 251 P HA -0.177 nan 4.420 nan 0.000 0.220 251 P C 0.726 178.032 177.300 0.011 0.000 1.144 251 P CA 1.423 64.399 63.100 -0.206 0.000 0.800 251 P CB 0.161 31.749 31.700 -0.187 0.000 0.772 252 A N -0.510 122.281 122.820 -0.048 0.000 2.014 252 A HA -0.120 4.203 4.320 0.005 0.000 0.218 252 A C 1.832 179.432 177.584 0.027 0.000 1.163 252 A CA 1.205 53.240 52.037 -0.004 0.000 0.652 252 A CB -0.918 18.068 19.000 -0.023 0.000 0.808 252 A HN 0.158 nan 8.150 nan 0.000 0.449 253 N N -0.760 117.966 118.700 0.044 0.000 2.398 253 N HA 0.120 4.863 4.740 0.005 0.000 0.188 253 N C -0.301 175.258 175.510 0.081 0.000 1.122 253 N CA 0.252 53.340 53.050 0.064 0.000 0.866 253 N CB 0.275 38.812 38.487 0.082 0.000 0.970 253 N HN 0.445 nan 8.380 nan 0.000 0.462 254 L N 0.409 121.698 121.223 0.109 0.000 2.362 254 L HA 0.409 4.753 4.340 0.005 0.000 0.271 254 L C -0.901 175.983 176.870 0.024 0.000 1.002 254 L CA -0.431 54.451 54.840 0.070 0.000 0.818 254 L CB 1.662 43.802 42.059 0.136 0.000 1.298 254 L HN -0.226 nan 8.230 nan 0.000 0.420 255 K N 4.569 124.935 120.400 -0.056 0.000 2.656 255 K HA 0.733 5.056 4.320 0.005 0.000 0.241 255 K C -1.383 175.118 176.600 -0.164 0.000 0.967 255 K CA -0.466 55.777 56.287 -0.072 0.000 0.946 255 K CB 1.712 34.178 32.500 -0.058 0.000 1.164 255 K HN 0.687 nan 8.250 nan 0.000 0.459 256 A N 1.833 124.540 122.820 -0.189 0.000 2.330 256 A HA 0.809 5.133 4.320 0.005 0.000 0.327 256 A C -0.411 177.052 177.584 -0.202 0.000 1.155 256 A CA -0.514 51.353 52.037 -0.282 0.000 0.803 256 A CB 0.998 19.747 19.000 -0.419 0.000 1.208 256 A HN 0.655 nan 8.150 nan 0.000 0.477 257 S N 0.049 115.632 115.700 -0.195 0.000 2.643 257 S HA 0.756 5.230 4.470 0.005 0.000 0.270 257 S C -1.310 173.176 174.600 -0.191 0.000 1.166 257 S CA -0.666 57.436 58.200 -0.164 0.000 0.815 257 S CB 1.196 64.308 63.200 -0.146 0.000 1.139 257 S HN 1.112 nan 8.310 nan 0.000 0.472 258 V N 1.126 120.888 119.914 -0.253 0.000 2.588 258 V HA 0.632 4.755 4.120 0.005 0.000 0.304 258 V C -0.847 174.922 176.094 -0.542 0.000 1.042 258 V CA -0.650 61.368 62.300 -0.469 0.000 0.877 258 V CB 1.786 33.294 31.823 -0.525 0.000 0.996 258 V HN 0.847 nan 8.190 nan 0.000 0.425 259 V N 5.079 124.525 119.914 -0.779 0.000 2.398 259 V HA 0.564 4.687 4.120 0.005 0.000 0.286 259 V C -0.627 175.057 176.094 -0.683 0.000 1.026 259 V CA -0.376 61.560 62.300 -0.607 0.000 0.868 259 V CB 1.276 32.720 31.823 -0.632 0.000 0.982 259 V HN 0.665 nan 8.190 nan 0.000 0.443 260 F N 2.397 122.248 119.950 -0.165 0.000 2.538 260 F HA 0.534 5.064 4.527 0.004 0.000 0.325 260 F C 0.546 176.298 175.800 -0.079 0.000 1.066 260 F CA -0.854 57.079 58.000 -0.111 0.000 0.946 260 F CB 1.883 40.857 39.000 -0.043 0.000 1.199 260 F HN 0.373 nan 8.300 nan 0.000 0.473 261 N N 2.104 120.903 118.700 0.165 0.000 2.426 261 N HA 0.178 4.921 4.740 0.005 0.000 0.275 261 N C -1.013 174.538 175.510 0.067 0.000 1.019 261 N CA -0.487 52.611 53.050 0.080 0.000 0.941 261 N CB 1.454 39.968 38.487 0.044 0.000 1.123 261 N HN 0.623 nan 8.380 nan 0.000 0.486 262 Q N 1.892 121.717 119.800 0.042 0.000 2.297 262 Q HA 0.278 4.622 4.340 0.005 0.000 0.267 262 Q C 0.089 176.094 176.000 0.008 0.000 1.006 262 Q CA 0.097 55.910 55.803 0.017 0.000 0.896 262 Q CB 1.083 29.828 28.738 0.012 0.000 1.186 262 Q HN 0.378 nan 8.270 nan 0.000 0.392 263 L N 0.000 121.221 121.223 -0.004 0.000 2.949 263 L HA 0.000 4.343 4.340 0.005 0.000 0.249 263 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 263 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502