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 3nke_1_A DATA FIRST_RESID 94 DATA SEQUENCE ARSDKLLYQA KLALDEDLRL KVVRKXFELR FGEPAPARRS VEQLRGIEGS DATA SEQUENCE RVRATYALLA KQYGVTWNGR RYDXXXXEKG DTINQCISAA TSCLYGVTEA DATA SEQUENCE AILAAGYAPA IGFVHTGKPL SFVYDIADII KFDTVVPKAF EIARRNPGEP DATA SEQUENCE DREVRLACRD IFRSSKTLAK LIPLIEDVLA AGEIQPP 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 94 A HA 0.000 nan 4.320 nan 0.000 0.244 94 A C 0.000 177.564 177.584 -0.034 0.000 1.274 94 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 94 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 95 R N 0.845 121.325 120.500 -0.033 0.000 2.105 95 R HA -0.123 4.220 4.340 0.005 0.000 0.239 95 R C 2.275 178.567 176.300 -0.014 0.000 1.135 95 R CA 2.031 58.107 56.100 -0.039 0.000 0.967 95 R CB -0.163 30.117 30.300 -0.033 0.000 0.861 95 R HN 0.552 nan 8.270 nan 0.000 0.442 96 S N 0.525 116.224 115.700 -0.001 0.000 2.383 96 S HA -0.155 4.318 4.470 0.005 0.000 0.229 96 S C 1.267 175.888 174.600 0.035 0.000 1.030 96 S CA 1.716 59.926 58.200 0.017 0.000 1.002 96 S CB -0.210 62.997 63.200 0.012 0.000 0.829 96 S HN 0.367 nan 8.310 nan 0.000 0.467 97 D N 0.994 121.408 120.400 0.024 0.000 2.144 97 D HA -0.042 4.601 4.640 0.005 0.000 0.200 97 D C 2.105 178.459 176.300 0.090 0.000 0.978 97 D CA 0.856 54.880 54.000 0.040 0.000 0.833 97 D CB -0.161 40.641 40.800 0.003 0.000 0.961 97 D HN 0.336 nan 8.370 nan 0.000 0.470 98 K N 0.721 121.157 120.400 0.061 0.000 2.026 98 K HA -0.047 4.276 4.320 0.005 0.000 0.208 98 K C 2.433 179.230 176.600 0.328 0.000 1.048 98 K CA 0.392 56.768 56.287 0.147 0.000 0.929 98 K CB -0.752 31.652 32.500 -0.160 0.000 0.713 98 K HN 0.251 nan 8.250 nan 0.000 0.439 99 L N 0.390 121.723 121.223 0.183 0.000 2.093 99 L HA -0.170 4.173 4.340 0.005 0.000 0.208 99 L C 2.202 179.158 176.870 0.143 0.000 1.085 99 L CA 0.551 55.495 54.840 0.173 0.000 0.755 99 L CB -0.399 41.713 42.059 0.087 0.000 0.904 99 L HN 0.022 nan 8.230 nan 0.000 0.435 100 L N -1.455 119.848 121.223 0.133 0.000 2.156 100 L HA -0.206 4.137 4.340 0.005 0.000 0.208 100 L C 2.341 179.306 176.870 0.158 0.000 1.095 100 L CA 1.568 56.472 54.840 0.108 0.000 0.770 100 L CB -1.033 41.076 42.059 0.084 0.000 0.914 100 L HN 0.200 nan 8.230 nan 0.000 0.439 101 Y N 0.407 120.755 120.300 0.080 0.000 2.163 101 Y HA -0.286 4.266 4.550 0.003 0.000 0.288 101 Y C 2.778 178.714 175.900 0.061 0.000 1.136 101 Y CA 2.090 60.240 58.100 0.084 0.000 1.147 101 Y CB -0.315 38.224 38.460 0.132 0.000 0.987 101 Y HN 0.300 nan 8.280 nan 0.000 0.509 102 Q N 0.121 119.948 119.800 0.046 0.000 2.050 102 Q HA -0.198 4.145 4.340 0.005 0.000 0.202 102 Q C 2.325 178.231 176.000 -0.156 0.000 0.980 102 Q CA 1.770 57.463 55.803 -0.183 0.000 0.840 102 Q CB -0.405 28.255 28.738 -0.131 0.000 0.898 102 Q HN 0.594 nan 8.270 nan 0.000 0.424 103 A N 1.262 124.029 122.820 -0.088 0.000 1.902 103 A HA -0.212 4.111 4.320 0.005 0.000 0.217 103 A C 2.043 179.569 177.584 -0.096 0.000 1.181 103 A CA 1.638 53.608 52.037 -0.112 0.000 0.623 103 A CB -0.595 18.368 19.000 -0.061 0.000 0.818 103 A HN 0.431 nan 8.150 nan 0.000 0.443 104 K N -0.209 120.159 120.400 -0.052 0.000 2.044 104 K HA -0.148 4.175 4.320 0.005 0.000 0.210 104 K C 1.870 178.436 176.600 -0.056 0.000 1.049 104 K CA 1.724 57.989 56.287 -0.037 0.000 0.927 104 K CB -0.357 32.146 32.500 0.006 0.000 0.713 104 K HN 0.478 nan 8.250 nan 0.000 0.443 105 L N 0.265 121.434 121.223 -0.090 0.000 2.046 105 L HA -0.139 4.204 4.340 0.005 0.000 0.208 105 L C 2.573 179.495 176.870 0.087 0.000 1.077 105 L CA 1.262 56.094 54.840 -0.013 0.000 0.747 105 L CB -0.443 41.574 42.059 -0.070 0.000 0.896 105 L HN 0.288 nan 8.230 nan 0.000 0.432 106 A N -0.612 122.146 122.820 -0.104 0.000 2.119 106 A HA 0.004 4.327 4.320 0.005 0.000 0.217 106 A C 2.060 179.505 177.584 -0.231 0.000 1.153 106 A CA 0.962 52.736 52.037 -0.438 0.000 0.692 106 A CB -0.327 18.183 19.000 -0.816 0.000 0.799 106 A HN 0.409 nan 8.150 nan 0.000 0.458 107 L N -0.694 120.452 121.223 -0.129 0.000 2.616 107 L HA 0.160 4.503 4.340 0.005 0.000 0.229 107 L C 0.166 177.009 176.870 -0.046 0.000 1.110 107 L CA -0.069 54.718 54.840 -0.088 0.000 0.884 107 L CB 0.304 42.318 42.059 -0.074 0.000 1.115 107 L HN 0.253 nan 8.230 nan 0.000 0.481 108 D N 0.252 120.636 120.400 -0.027 0.000 2.303 108 D HA 0.053 4.696 4.640 0.005 0.000 0.236 108 D C 0.670 176.973 176.300 0.005 0.000 1.068 108 D CA -0.141 53.854 54.000 -0.008 0.000 0.830 108 D CB 1.783 42.582 40.800 -0.002 0.000 1.109 108 D HN -0.071 nan 8.370 nan 0.000 0.496 109 E N 2.647 122.849 120.200 0.003 0.000 2.110 109 E HA -0.142 4.211 4.350 0.005 0.000 0.193 109 E C 0.997 177.608 176.600 0.017 0.000 0.988 109 E CA 1.004 57.410 56.400 0.010 0.000 0.804 109 E CB 0.235 29.937 29.700 0.004 0.000 0.745 109 E HN 0.599 nan 8.360 nan 0.000 0.458 110 D N 0.682 121.089 120.400 0.012 0.000 2.084 110 D HA -0.105 4.538 4.640 0.005 0.000 0.196 110 D C 2.297 178.608 176.300 0.017 0.000 0.985 110 D CA 0.704 54.711 54.000 0.012 0.000 0.826 110 D CB -0.280 40.525 40.800 0.007 0.000 0.978 110 D HN 0.178 nan 8.370 nan 0.000 0.456 111 L N 0.419 121.654 121.223 0.020 0.000 2.046 111 L HA -0.104 4.238 4.340 0.005 0.000 0.208 111 L C 2.711 179.612 176.870 0.052 0.000 1.077 111 L CA 0.847 55.700 54.840 0.020 0.000 0.747 111 L CB -0.379 41.687 42.059 0.012 0.000 0.896 111 L HN -0.046 nan 8.230 nan 0.000 0.432 112 R N 0.382 120.944 120.500 0.102 0.000 2.083 112 R HA -0.225 4.117 4.340 0.005 0.000 0.237 112 R C 2.339 178.719 176.300 0.134 0.000 1.137 112 R CA 1.655 57.882 56.100 0.211 0.000 0.951 112 R CB -0.290 30.100 30.300 0.152 0.000 0.851 112 R HN 0.184 nan 8.270 nan 0.000 0.434 113 L N 1.389 122.652 121.223 0.068 0.000 2.056 113 L HA -0.126 4.217 4.340 0.005 0.000 0.207 113 L C 1.763 178.643 176.870 0.016 0.000 1.078 113 L CA 1.840 56.704 54.840 0.040 0.000 0.749 113 L CB -0.322 41.748 42.059 0.018 0.000 0.901 113 L HN 0.079 nan 8.230 nan 0.000 0.433 114 K N -1.174 119.228 120.400 0.004 0.000 2.063 114 K HA -0.150 4.173 4.320 0.005 0.000 0.208 114 K C 1.947 178.523 176.600 -0.041 0.000 1.048 114 K CA 1.673 57.951 56.287 -0.014 0.000 0.928 114 K CB -0.363 32.128 32.500 -0.016 0.000 0.713 114 K HN 0.257 nan 8.250 nan 0.000 0.442 115 V N 0.879 120.738 119.914 -0.091 0.000 2.307 115 V HA -0.213 3.910 4.120 0.005 0.000 0.245 115 V C 2.247 178.268 176.094 -0.121 0.000 1.045 115 V CA 1.467 63.634 62.300 -0.221 0.000 1.024 115 V CB -0.263 31.203 31.823 -0.595 0.000 0.651 115 V HN 0.091 nan 8.190 nan 0.000 0.449 116 V N -0.111 119.792 119.914 -0.018 0.000 2.343 116 V HA -0.264 3.859 4.120 0.005 0.000 0.247 116 V C 2.575 178.728 176.094 0.099 0.000 1.051 116 V CA 2.035 64.380 62.300 0.075 0.000 1.036 116 V CB -0.818 31.076 31.823 0.118 0.000 0.654 116 V HN 0.474 nan 8.190 nan 0.000 0.451 117 R N 0.137 120.670 120.500 0.055 0.000 2.091 117 R HA -0.126 4.217 4.340 0.005 0.000 0.238 117 R C 1.506 177.878 176.300 0.120 0.000 1.136 117 R CA 0.998 57.136 56.100 0.063 0.000 0.959 117 R CB -0.222 30.081 30.300 0.006 0.000 0.856 117 R HN 0.335 nan 8.270 nan 0.000 0.437 121 E N 1.459 121.876 120.200 0.361 0.000 2.077 121 E HA -0.168 4.185 4.350 0.005 0.000 0.193 121 E C 1.805 178.451 176.600 0.077 0.000 0.989 121 E CA 2.001 58.544 56.400 0.238 0.000 0.800 121 E CB -0.162 29.648 29.700 0.182 0.000 0.746 121 E HN 0.610 nan 8.360 nan 0.000 0.452 122 L N 0.226 121.462 121.223 0.022 0.000 2.109 122 L HA -0.104 4.239 4.340 0.005 0.000 0.207 122 L C 2.803 179.596 176.870 -0.127 0.000 1.086 122 L CA 0.853 55.672 54.840 -0.035 0.000 0.760 122 L CB -0.312 41.728 42.059 -0.031 0.000 0.910 122 L HN 0.078 nan 8.230 nan 0.000 0.437 123 R N 0.475 120.822 120.500 -0.255 0.000 2.075 123 R HA -0.141 4.202 4.340 0.005 0.000 0.232 123 R C 1.508 177.402 176.300 -0.678 0.000 1.126 123 R CA 1.904 57.675 56.100 -0.548 0.000 0.963 123 R CB -0.301 29.479 30.300 -0.867 0.000 0.858 123 R HN 0.206 nan 8.270 nan 0.000 0.435 124 F N -1.289 118.520 119.950 -0.234 0.000 2.706 124 F HA 0.404 4.932 4.527 0.003 0.000 0.308 124 F C 1.361 177.097 175.800 -0.105 0.000 1.095 124 F CA 0.187 58.049 58.000 -0.230 0.000 1.244 124 F CB 0.641 39.388 39.000 -0.422 0.000 1.063 124 F HN 0.259 nan 8.300 nan 0.000 0.582 125 G N 1.144 109.982 108.800 0.065 0.000 2.179 125 G HA2 -0.282 3.681 3.960 0.005 0.000 0.257 125 G HA3 -0.282 3.681 3.960 0.005 0.000 0.257 125 G C -0.029 174.930 174.900 0.098 0.000 1.010 125 G CA 0.216 45.356 45.100 0.065 0.000 0.736 125 G HN 0.405 nan 8.290 nan 0.000 0.513 126 E N -0.322 119.971 120.200 0.154 0.000 2.331 126 E HA 0.428 4.781 4.350 0.005 0.000 0.275 126 E C -2.796 173.937 176.600 0.221 0.000 0.895 126 E CA -2.326 54.177 56.400 0.171 0.000 0.753 126 E CB 2.285 32.105 29.700 0.200 0.000 1.216 126 E HN 0.041 nan 8.360 nan 0.000 0.434 127 P HA -0.023 nan 4.420 nan 0.000 0.265 127 P C -0.976 176.412 177.300 0.146 0.000 1.193 127 P CA 0.130 63.307 63.100 0.128 0.000 0.765 127 P CB 0.463 32.202 31.700 0.066 0.000 0.823 128 A N 5.809 128.686 122.820 0.094 0.000 2.462 128 A HA 0.353 4.676 4.320 0.005 0.000 0.243 128 A C -1.861 175.605 177.584 -0.198 0.000 1.076 128 A CA -1.047 50.889 52.037 -0.167 0.000 0.773 128 A CB -1.040 17.827 19.000 -0.222 0.000 1.010 128 A HN 0.431 nan 8.150 nan 0.000 0.493 129 P HA 0.257 nan 4.420 nan 0.000 0.268 129 P C -0.019 177.192 177.300 -0.149 0.000 1.204 129 P CA 0.203 63.196 63.100 -0.179 0.000 0.768 129 P CB 0.642 32.225 31.700 -0.195 0.000 0.842 130 A N 4.267 127.034 122.820 -0.088 0.000 2.425 130 A HA 0.128 4.451 4.320 0.005 0.000 0.242 130 A C 0.767 178.312 177.584 -0.065 0.000 1.077 130 A CA -0.247 51.751 52.037 -0.066 0.000 0.781 130 A CB -0.512 18.463 19.000 -0.041 0.000 1.020 130 A HN 0.643 nan 8.150 nan 0.000 0.494 131 R N -0.709 119.760 120.500 -0.052 0.000 3.422 131 R HA -0.131 4.212 4.340 0.005 0.000 0.267 131 R C -0.714 175.555 176.300 -0.051 0.000 1.074 131 R CA 0.817 56.891 56.100 -0.043 0.000 0.718 131 R CB -1.417 28.863 30.300 -0.033 0.000 1.157 131 R HN 0.639 nan 8.270 nan 0.000 0.440 132 R N 0.392 120.851 120.500 -0.068 0.000 2.561 132 R HA 0.318 4.661 4.340 0.005 0.000 0.297 132 R C 0.438 176.702 176.300 -0.059 0.000 0.969 132 R CA -0.471 55.585 56.100 -0.073 0.000 0.879 132 R CB 1.871 32.100 30.300 -0.118 0.000 1.178 132 R HN 0.249 nan 8.270 nan 0.000 0.445 133 S N 0.104 115.781 115.700 -0.037 0.000 2.634 133 S HA 0.122 4.595 4.470 0.005 0.000 0.261 133 S C 1.497 176.090 174.600 -0.013 0.000 1.271 133 S CA -0.776 57.413 58.200 -0.019 0.000 0.985 133 S CB 0.694 63.889 63.200 -0.009 0.000 0.968 133 S HN 0.256 nan 8.310 nan 0.000 0.568 134 V N 1.034 120.953 119.914 0.009 0.000 2.332 134 V HA -0.180 3.943 4.120 0.005 0.000 0.248 134 V C 2.795 178.907 176.094 0.030 0.000 1.055 134 V CA 2.405 64.724 62.300 0.031 0.000 1.038 134 V CB -1.200 30.654 31.823 0.051 0.000 0.651 134 V HN 1.017 nan 8.190 nan 0.000 0.450 135 E N -0.396 119.815 120.200 0.019 0.000 2.110 135 E HA -0.269 4.084 4.350 0.005 0.000 0.193 135 E C 2.298 178.910 176.600 0.020 0.000 0.988 135 E CA 1.379 57.791 56.400 0.019 0.000 0.804 135 E CB -0.034 29.673 29.700 0.012 0.000 0.745 135 E HN 0.689 nan 8.360 nan 0.000 0.458 136 Q N 0.060 119.864 119.800 0.006 0.000 2.079 136 Q HA -0.125 4.218 4.340 0.005 0.000 0.200 136 Q C 2.390 178.393 176.000 0.005 0.000 0.974 136 Q CA 1.140 56.942 55.803 -0.002 0.000 0.840 136 Q CB 0.006 28.729 28.738 -0.024 0.000 0.898 136 Q HN 0.344 nan 8.270 nan 0.000 0.430 137 L N 0.153 121.373 121.223 -0.005 0.000 2.093 137 L HA -0.175 4.168 4.340 0.005 0.000 0.208 137 L C 2.625 179.597 176.870 0.169 0.000 1.085 137 L CA 1.038 55.891 54.840 0.021 0.000 0.755 137 L CB -0.387 41.655 42.059 -0.028 0.000 0.904 137 L HN 0.187 nan 8.230 nan 0.000 0.435 138 R N 0.320 120.894 120.500 0.123 0.000 2.091 138 R HA -0.152 4.191 4.340 0.005 0.000 0.238 138 R C 2.227 178.601 176.300 0.124 0.000 1.136 138 R CA 1.540 57.713 56.100 0.123 0.000 0.959 138 R CB -0.425 29.907 30.300 0.055 0.000 0.856 138 R HN 0.397 nan 8.270 nan 0.000 0.437 139 G N 0.830 109.684 108.800 0.091 0.000 2.402 139 G HA2 -0.203 3.760 3.960 0.005 0.000 0.216 139 G HA3 -0.203 3.760 3.960 0.005 0.000 0.216 139 G C 1.464 176.422 174.900 0.097 0.000 1.162 139 G CA 0.726 45.873 45.100 0.079 0.000 0.777 139 G HN 0.264 nan 8.290 nan 0.000 0.539 140 I N 0.463 121.101 120.570 0.114 0.000 2.226 140 I HA -0.128 4.045 4.170 0.005 0.000 0.245 140 I C 2.630 178.846 176.117 0.166 0.000 1.100 140 I CA 1.514 62.888 61.300 0.124 0.000 1.374 140 I CB -0.195 37.891 38.000 0.143 0.000 1.057 140 I HN 0.281 nan 8.210 nan 0.000 0.413 141 E N 1.121 121.504 120.200 0.305 0.000 2.085 141 E HA -0.201 4.152 4.350 0.005 0.000 0.194 141 E C 2.281 179.024 176.600 0.237 0.000 0.994 141 E CA 1.514 58.123 56.400 0.349 0.000 0.801 141 E CB -0.273 29.681 29.700 0.424 0.000 0.743 141 E HN 0.480 nan 8.360 nan 0.000 0.453 142 G N 0.016 108.928 108.800 0.187 0.000 2.418 142 G HA2 -0.324 3.639 3.960 0.005 0.000 0.217 142 G HA3 -0.324 3.639 3.960 0.005 0.000 0.217 142 G C 1.693 176.677 174.900 0.140 0.000 1.158 142 G CA 0.909 46.110 45.100 0.167 0.000 0.771 142 G HN 0.363 nan 8.290 nan 0.000 0.545 143 S N 0.242 116.002 115.700 0.100 0.000 2.359 143 S HA -0.135 4.337 4.470 0.005 0.000 0.224 143 S C 2.505 177.134 174.600 0.048 0.000 1.035 143 S CA 1.589 59.830 58.200 0.068 0.000 1.018 143 S CB -0.239 62.984 63.200 0.038 0.000 0.876 143 S HN 0.465 nan 8.310 nan 0.000 0.448 144 R N -0.015 120.493 120.500 0.013 0.000 2.075 144 R HA -0.009 4.334 4.340 0.005 0.000 0.232 144 R C 2.298 178.584 176.300 -0.024 0.000 1.126 144 R CA 1.478 57.551 56.100 -0.045 0.000 0.963 144 R CB -0.634 29.548 30.300 -0.196 0.000 0.858 144 R HN 0.334 nan 8.270 nan 0.000 0.435 145 V N 1.165 121.098 119.914 0.032 0.000 2.407 145 V HA -0.253 3.870 4.120 0.005 0.000 0.248 145 V C 2.501 178.641 176.094 0.077 0.000 1.055 145 V CA 1.808 64.068 62.300 -0.067 0.000 1.049 145 V CB -0.561 31.326 31.823 0.106 0.000 0.662 145 V HN 0.321 nan 8.190 nan 0.000 0.455 146 R N 0.436 121.060 120.500 0.207 0.000 2.081 146 R HA -0.173 4.170 4.340 0.005 0.000 0.235 146 R C 2.247 178.691 176.300 0.240 0.000 1.131 146 R CA 1.786 58.075 56.100 0.314 0.000 0.960 146 R CB -0.445 29.993 30.300 0.230 0.000 0.856 146 R HN 0.468 nan 8.270 nan 0.000 0.436 147 A N -0.076 122.805 122.820 0.101 0.000 1.930 147 A HA -0.105 4.218 4.320 0.005 0.000 0.217 147 A C 2.148 179.718 177.584 -0.024 0.000 1.175 147 A CA 1.892 53.956 52.037 0.045 0.000 0.627 147 A CB -0.771 18.228 19.000 -0.002 0.000 0.815 147 A HN 0.474 nan 8.150 nan 0.000 0.443 148 T N -1.139 113.332 114.554 -0.138 0.000 2.708 148 T HA -0.146 4.207 4.350 0.005 0.000 0.266 148 T C 1.730 176.293 174.700 -0.228 0.000 1.037 148 T CA 1.747 63.667 62.100 -0.299 0.000 1.146 148 T CB -0.449 68.010 68.868 -0.681 0.000 0.865 148 T HN 0.519 nan 8.240 nan 0.000 0.435 149 Y N 1.546 121.788 120.300 -0.097 0.000 2.181 149 Y HA -0.006 4.547 4.550 0.006 0.000 0.288 149 Y C 2.712 178.340 175.900 -0.452 0.000 1.146 149 Y CA 0.491 58.481 58.100 -0.184 0.000 1.164 149 Y CB -0.946 37.618 38.460 0.173 0.000 0.982 149 Y HN 0.203 nan 8.280 nan 0.000 0.515 150 A N -0.525 122.323 122.820 0.048 0.000 1.933 150 A HA -0.163 4.160 4.320 0.005 0.000 0.218 150 A C 2.196 179.736 177.584 -0.073 0.000 1.175 150 A CA 1.609 53.672 52.037 0.043 0.000 0.628 150 A CB -0.998 18.133 19.000 0.218 0.000 0.814 150 A HN 0.411 nan 8.150 nan 0.000 0.444 151 L N -0.290 120.873 121.223 -0.101 0.000 2.056 151 L HA -0.035 4.308 4.340 0.005 0.000 0.207 151 L C 2.245 179.001 176.870 -0.190 0.000 1.078 151 L CA 1.542 56.314 54.840 -0.114 0.000 0.749 151 L CB -0.564 41.432 42.059 -0.105 0.000 0.901 151 L HN 0.385 nan 8.230 nan 0.000 0.433 152 L N -0.467 120.548 121.223 -0.346 0.000 2.042 152 L HA -0.224 4.119 4.340 0.005 0.000 0.210 152 L C 2.675 179.250 176.870 -0.492 0.000 1.076 152 L CA 1.292 55.808 54.840 -0.540 0.000 0.749 152 L CB -0.948 40.399 42.059 -1.188 0.000 0.893 152 L HN 0.394 nan 8.230 nan 0.000 0.432 153 A N -0.069 122.466 122.820 -0.474 0.000 1.902 153 A HA -0.230 4.093 4.320 0.005 0.000 0.217 153 A C 2.339 179.965 177.584 0.069 0.000 1.181 153 A CA 1.756 53.769 52.037 -0.040 0.000 0.623 153 A CB -0.339 18.644 19.000 -0.028 0.000 0.818 153 A HN 0.334 nan 8.150 nan 0.000 0.443 154 K N -0.600 119.802 120.400 0.003 0.000 2.057 154 K HA -0.144 4.179 4.320 0.005 0.000 0.206 154 K C 2.211 178.809 176.600 -0.003 0.000 1.050 154 K CA 1.566 57.866 56.287 0.022 0.000 0.935 154 K CB -0.205 32.295 32.500 -0.001 0.000 0.715 154 K HN 0.603 nan 8.250 nan 0.000 0.439 155 Q N -0.745 119.024 119.800 -0.052 0.000 2.364 155 Q HA -0.133 4.210 4.340 0.005 0.000 0.207 155 Q C 0.679 176.508 176.000 -0.285 0.000 0.970 155 Q CA 1.208 56.914 55.803 -0.161 0.000 0.888 155 Q CB 0.145 28.759 28.738 -0.206 0.000 0.951 155 Q HN 0.429 nan 8.270 nan 0.000 0.469 156 Y N -1.424 118.872 120.300 -0.006 0.000 2.500 156 Y HA 0.274 4.827 4.550 0.004 0.000 0.246 156 Y C 1.193 177.141 175.900 0.080 0.000 1.146 156 Y CA 0.104 58.240 58.100 0.061 0.000 1.230 156 Y CB 1.312 39.863 38.460 0.151 0.000 1.214 156 Y HN 0.099 nan 8.280 nan 0.000 0.526 157 G N 1.035 109.932 108.800 0.161 0.000 2.221 157 G HA2 -0.252 3.711 3.960 0.005 0.000 0.265 157 G HA3 -0.252 3.711 3.960 0.005 0.000 0.265 157 G C -0.389 174.608 174.900 0.162 0.000 1.041 157 G CA 0.298 45.475 45.100 0.129 0.000 0.807 157 G HN 0.124 nan 8.290 nan 0.000 0.502 158 V N 0.881 120.928 119.914 0.220 0.000 2.427 158 V HA 0.506 4.629 4.120 0.005 0.000 0.286 158 V C 1.037 177.287 176.094 0.260 0.000 1.034 158 V CA -0.203 62.238 62.300 0.236 0.000 0.893 158 V CB 1.645 33.650 31.823 0.303 0.000 0.982 158 V HN 0.337 nan 8.190 nan 0.000 0.452 159 T N 5.734 120.418 114.554 0.217 0.000 2.888 159 T HA 0.167 4.520 4.350 0.005 0.000 0.301 159 T C -0.555 174.349 174.700 0.341 0.000 1.001 159 T CA 0.334 62.566 62.100 0.220 0.000 1.147 159 T CB 0.154 69.101 68.868 0.132 0.000 0.931 159 T HN 0.716 nan 8.240 nan 0.000 0.541 160 W N 3.292 124.638 121.300 0.078 0.000 3.624 160 W HA 0.294 4.957 4.660 0.005 0.000 0.312 160 W C -0.936 175.619 176.519 0.060 0.000 1.203 160 W CA -0.592 56.802 57.345 0.082 0.000 1.225 160 W CB 1.475 31.026 29.460 0.153 0.000 1.321 160 W HN 0.656 nan 8.180 nan 0.000 0.506 161 N N 2.027 120.464 118.700 -0.438 0.000 2.159 161 N HA 0.399 5.142 4.740 0.005 0.000 0.217 161 N C 0.006 175.186 175.510 -0.551 0.000 1.223 161 N CA 0.901 53.747 53.050 -0.340 0.000 0.896 161 N CB 1.123 39.465 38.487 -0.241 0.000 1.064 161 N HN 0.707 nan 8.380 nan 0.000 0.518 162 G N 0.434 108.441 108.800 -1.320 0.000 2.362 162 G HA2 -0.018 3.945 3.960 0.005 0.000 0.656 162 G HA3 -0.018 3.945 3.960 0.005 0.000 0.656 162 G C -1.543 172.605 174.900 -1.253 0.000 1.376 162 G CA -1.183 43.368 45.100 -0.914 0.000 0.971 162 G HN 0.209 nan 8.290 nan 0.000 0.636 163 R N 0.406 120.571 120.500 -0.558 0.000 2.401 163 R HA 0.691 5.034 4.340 0.005 0.000 0.299 163 R C 0.637 176.735 176.300 -0.336 0.000 1.064 163 R CA 0.193 56.074 56.100 -0.366 0.000 1.000 163 R CB 0.202 30.434 30.300 -0.113 0.000 0.973 163 R HN 0.995 nan 8.270 nan 0.000 0.438 164 R N 3.244 123.570 120.500 -0.290 0.000 2.604 164 R HA 0.413 4.756 4.340 0.005 0.000 0.261 164 R C -1.852 174.358 176.300 -0.150 0.000 1.080 164 R CA -0.937 54.965 56.100 -0.331 0.000 0.917 164 R CB 1.052 31.166 30.300 -0.309 0.000 1.252 164 R HN 0.701 nan 8.270 nan 0.000 0.456 165 Y N -1.268 118.986 120.300 -0.076 0.000 2.604 165 Y HA 0.397 4.949 4.550 0.005 0.000 0.331 165 Y C -1.031 174.847 175.900 -0.036 0.000 1.158 165 Y CA -1.434 56.635 58.100 -0.051 0.000 1.056 165 Y CB 0.738 39.176 38.460 -0.037 0.000 1.330 165 Y HN 0.655 nan 8.280 nan 0.000 0.457 172 K N 0.209 120.612 120.400 0.005 0.000 2.156 172 K HA 0.935 5.258 4.320 0.005 0.000 0.250 172 K C 0.766 177.392 176.600 0.044 0.000 0.955 172 K CA 0.063 56.361 56.287 0.018 0.000 0.855 172 K CB 1.449 33.961 32.500 0.019 0.000 1.101 172 K HN 1.761 nan 8.250 nan 0.000 0.434 173 G N 0.399 109.213 108.800 0.023 0.000 2.351 173 G HA2 0.358 4.320 3.960 0.005 0.000 0.279 173 G HA3 0.358 4.320 3.960 0.005 0.000 0.279 173 G C -1.496 173.404 174.900 -0.001 0.000 1.297 173 G CA 0.077 45.188 45.100 0.018 0.000 0.886 173 G HN 1.097 nan 8.290 nan 0.000 0.493 174 D N -0.593 119.802 120.400 -0.009 0.000 2.369 174 D HA 0.393 5.036 4.640 0.005 0.000 0.241 174 D C 1.503 177.798 176.300 -0.008 0.000 1.271 174 D CA 0.661 54.657 54.000 -0.008 0.000 0.942 174 D CB -0.160 40.636 40.800 -0.007 0.000 1.129 174 D HN 0.332 nan 8.370 nan 0.000 0.476 175 T N -0.151 114.398 114.554 -0.009 0.000 2.684 175 T HA -0.169 4.184 4.350 0.005 0.000 0.267 175 T C 1.716 176.387 174.700 -0.049 0.000 1.036 175 T CA 1.253 63.339 62.100 -0.024 0.000 1.148 175 T CB -0.358 68.498 68.868 -0.019 0.000 0.863 175 T HN 0.455 nan 8.240 nan 0.000 0.436 176 I N 2.094 122.639 120.570 -0.042 0.000 2.179 176 I HA -0.138 4.035 4.170 0.005 0.000 0.242 176 I C 1.959 178.024 176.117 -0.087 0.000 1.088 176 I CA 1.421 62.650 61.300 -0.119 0.000 1.357 176 I CB -0.520 37.429 38.000 -0.086 0.000 1.051 176 I HN 0.134 nan 8.210 nan 0.000 0.409 177 N N 0.180 118.889 118.700 0.014 0.000 2.244 177 N HA -0.183 4.560 4.740 0.005 0.000 0.183 177 N C 1.807 177.314 175.510 -0.005 0.000 1.016 177 N CA 1.222 54.295 53.050 0.039 0.000 0.866 177 N CB -0.162 38.357 38.487 0.054 0.000 0.980 177 N HN 0.599 nan 8.380 nan 0.000 0.430 178 Q N 0.096 119.880 119.800 -0.026 0.000 2.084 178 Q HA -0.071 4.272 4.340 0.005 0.000 0.202 178 Q C 2.335 178.289 176.000 -0.077 0.000 0.978 178 Q CA 1.075 56.851 55.803 -0.045 0.000 0.844 178 Q CB -0.070 28.646 28.738 -0.038 0.000 0.898 178 Q HN 0.420 nan 8.270 nan 0.000 0.426 179 C N 0.296 119.537 119.300 -0.099 0.000 2.432 179 C HA -0.126 4.337 4.460 0.005 0.000 0.277 179 C C 2.532 177.438 174.990 -0.139 0.000 1.249 179 C CA 0.467 59.408 59.018 -0.128 0.000 1.725 179 C CB -0.844 26.794 27.740 -0.169 0.000 2.028 179 C HN 0.478 nan 8.230 nan 0.000 0.477 180 I N 0.814 121.297 120.570 -0.144 0.000 2.226 180 I HA -0.208 3.965 4.170 0.005 0.000 0.245 180 I C 2.552 178.604 176.117 -0.110 0.000 1.100 180 I CA 1.535 62.773 61.300 -0.102 0.000 1.374 180 I CB -0.509 37.478 38.000 -0.022 0.000 1.057 180 I HN 0.261 nan 8.210 nan 0.000 0.413 181 S N 0.651 116.280 115.700 -0.118 0.000 2.368 181 S HA -0.176 4.297 4.470 0.005 0.000 0.225 181 S C 2.277 176.779 174.600 -0.163 0.000 1.030 181 S CA 1.361 59.455 58.200 -0.178 0.000 0.999 181 S CB -0.391 62.688 63.200 -0.201 0.000 0.844 181 S HN 0.550 nan 8.310 nan 0.000 0.459 182 A N 1.534 124.279 122.820 -0.125 0.000 1.902 182 A HA 0.054 4.377 4.320 0.005 0.000 0.217 182 A C 2.344 179.859 177.584 -0.115 0.000 1.181 182 A CA 1.821 53.795 52.037 -0.105 0.000 0.623 182 A CB -1.083 17.865 19.000 -0.086 0.000 0.818 182 A HN 0.522 nan 8.150 nan 0.000 0.443 183 A N -1.127 121.616 122.820 -0.129 0.000 1.873 183 A HA -0.048 4.275 4.320 0.005 0.000 0.215 183 A C 2.316 179.808 177.584 -0.155 0.000 1.186 183 A CA 2.220 54.181 52.037 -0.125 0.000 0.616 183 A CB -1.246 17.676 19.000 -0.129 0.000 0.823 183 A HN 0.427 nan 8.150 nan 0.000 0.442 184 T N 0.038 114.440 114.554 -0.253 0.000 2.746 184 T HA -0.103 4.250 4.350 0.005 0.000 0.267 184 T C 2.253 176.515 174.700 -0.730 0.000 1.039 184 T CA 1.601 63.409 62.100 -0.487 0.000 1.142 184 T CB -0.333 68.240 68.868 -0.492 0.000 0.866 184 T HN 0.441 nan 8.240 nan 0.000 0.444 185 S N 0.455 115.889 115.700 -0.444 0.000 2.359 185 S HA -0.178 4.295 4.470 0.005 0.000 0.224 185 S C 2.418 176.964 174.600 -0.089 0.000 1.035 185 S CA 1.085 59.148 58.200 -0.229 0.000 1.018 185 S CB -0.815 62.333 63.200 -0.087 0.000 0.876 185 S HN 0.659 nan 8.310 nan 0.000 0.448 186 C N 1.253 120.529 119.300 -0.039 0.000 2.413 186 C HA -0.060 4.403 4.460 0.005 0.000 0.276 186 C C 2.495 177.584 174.990 0.165 0.000 1.236 186 C CA 1.078 60.166 59.018 0.116 0.000 1.735 186 C CB -1.347 26.486 27.740 0.155 0.000 2.031 186 C HN 0.574 nan 8.230 nan 0.000 0.474 187 L N 0.038 121.322 121.223 0.102 0.000 2.083 187 L HA -0.063 4.280 4.340 0.005 0.000 0.209 187 L C 2.212 179.048 176.870 -0.057 0.000 1.083 187 L CA 2.068 56.879 54.840 -0.049 0.000 0.752 187 L CB -1.280 40.772 42.059 -0.012 0.000 0.899 187 L HN 0.398 nan 8.230 nan 0.000 0.433 188 Y N 0.215 120.492 120.300 -0.039 0.000 2.207 188 Y HA -0.085 4.468 4.550 0.004 0.000 0.287 188 Y C 2.573 178.424 175.900 -0.082 0.000 1.156 188 Y CA 0.721 58.791 58.100 -0.049 0.000 1.182 188 Y CB -1.642 36.829 38.460 0.017 0.000 0.979 188 Y HN 0.259 nan 8.280 nan 0.000 0.521 189 G N -0.553 108.299 108.800 0.087 0.000 2.421 189 G HA2 -0.196 3.767 3.960 0.005 0.000 0.216 189 G HA3 -0.196 3.767 3.960 0.005 0.000 0.216 189 G C 1.874 176.740 174.900 -0.056 0.000 1.171 189 G CA 1.360 46.472 45.100 0.020 0.000 0.775 189 G HN 0.308 nan 8.290 nan 0.000 0.543 190 V N 0.876 120.693 119.914 -0.160 0.000 2.667 190 V HA -0.118 4.005 4.120 0.005 0.000 0.252 190 V C 3.091 179.062 176.094 -0.205 0.000 1.065 190 V CA 2.158 64.305 62.300 -0.256 0.000 1.083 190 V CB -0.513 30.945 31.823 -0.609 0.000 0.692 190 V HN 0.378 nan 8.190 nan 0.000 0.468 191 T N -0.527 113.925 114.554 -0.171 0.000 2.812 191 T HA -0.187 4.166 4.350 0.005 0.000 0.264 191 T C 1.857 176.495 174.700 -0.103 0.000 1.042 191 T CA 1.582 63.604 62.100 -0.131 0.000 1.140 191 T CB -0.117 68.698 68.868 -0.088 0.000 0.870 191 T HN 0.648 nan 8.240 nan 0.000 0.445 192 E N 1.234 121.388 120.200 -0.076 0.000 2.058 192 E HA -0.170 4.183 4.350 0.005 0.000 0.194 192 E C 2.392 178.971 176.600 -0.036 0.000 0.997 192 E CA 1.172 57.538 56.400 -0.056 0.000 0.801 192 E CB -0.244 29.429 29.700 -0.044 0.000 0.746 192 E HN 0.454 nan 8.360 nan 0.000 0.450 193 A N 1.172 123.965 122.820 -0.044 0.000 1.940 193 A HA -0.130 4.193 4.320 0.005 0.000 0.219 193 A C 2.393 179.960 177.584 -0.028 0.000 1.176 193 A CA 1.962 53.979 52.037 -0.034 0.000 0.631 193 A CB -0.767 18.207 19.000 -0.043 0.000 0.814 193 A HN 0.449 nan 8.150 nan 0.000 0.446 194 A N -0.227 122.567 122.820 -0.044 0.000 1.898 194 A HA -0.020 4.303 4.320 0.005 0.000 0.216 194 A C 2.113 179.709 177.584 0.021 0.000 1.181 194 A CA 1.381 53.401 52.037 -0.027 0.000 0.620 194 A CB -0.542 18.424 19.000 -0.056 0.000 0.819 194 A HN 0.488 nan 8.150 nan 0.000 0.442 195 I N -0.254 120.333 120.570 0.028 0.000 2.179 195 I HA -0.274 3.899 4.170 0.005 0.000 0.242 195 I C 2.377 178.578 176.117 0.141 0.000 1.088 195 I CA 1.235 62.619 61.300 0.140 0.000 1.357 195 I CB -0.330 37.745 38.000 0.125 0.000 1.051 195 I HN 0.293 nan 8.210 nan 0.000 0.409 196 L N 0.396 121.659 121.223 0.066 0.000 2.083 196 L HA -0.206 4.137 4.340 0.005 0.000 0.209 196 L C 2.836 179.705 176.870 -0.001 0.000 1.083 196 L CA 1.278 56.138 54.840 0.033 0.000 0.752 196 L CB -0.777 41.290 42.059 0.014 0.000 0.899 196 L HN 0.251 nan 8.230 nan 0.000 0.433 197 A N 0.088 122.907 122.820 -0.001 0.000 1.940 197 A HA -0.152 4.171 4.320 0.005 0.000 0.219 197 A C 2.360 179.920 177.584 -0.040 0.000 1.176 197 A CA 1.762 53.789 52.037 -0.018 0.000 0.631 197 A CB -0.570 18.423 19.000 -0.011 0.000 0.814 197 A HN 0.412 nan 8.150 nan 0.000 0.446 198 A N -2.175 120.627 122.820 -0.030 0.000 2.238 198 A HA 0.415 4.738 4.320 0.005 0.000 0.208 198 A C 1.806 179.140 177.584 -0.415 0.000 1.177 198 A CA 1.195 53.168 52.037 -0.108 0.000 0.804 198 A CB -0.796 18.271 19.000 0.113 0.000 0.823 198 A HN 1.881 nan 8.150 nan 0.000 0.482 199 G N -2.503 106.132 108.800 -0.276 0.000 2.176 199 G HA2 -0.276 3.687 3.960 0.005 0.000 0.253 199 G HA3 -0.276 3.687 3.960 0.005 0.000 0.253 199 G C 0.023 174.779 174.900 -0.240 0.000 0.979 199 G CA 0.416 45.348 45.100 -0.280 0.000 0.641 199 G HN 0.403 nan 8.290 nan 0.000 0.530 200 Y N 0.407 120.773 120.300 0.109 0.000 2.340 200 Y HA 0.688 5.241 4.550 0.005 0.000 0.327 200 Y C 0.838 176.800 175.900 0.103 0.000 1.321 200 Y CA -0.714 57.461 58.100 0.124 0.000 1.433 200 Y CB 0.875 39.471 38.460 0.228 0.000 1.373 200 Y HN 0.455 nan 8.280 nan 0.000 0.538 201 A N 1.566 124.545 122.820 0.265 0.000 2.260 201 A HA 0.468 4.791 4.320 0.005 0.000 0.314 201 A C -2.103 175.584 177.584 0.172 0.000 1.257 201 A CA -1.639 50.483 52.037 0.140 0.000 0.871 201 A CB 0.501 19.534 19.000 0.055 0.000 1.166 201 A HN 0.569 nan 8.150 nan 0.000 0.522 202 P HA -0.162 nan 4.420 nan 0.000 0.219 202 P C 1.377 178.704 177.300 0.045 0.000 1.146 202 P CA 1.947 65.108 63.100 0.102 0.000 0.808 202 P CB 0.335 32.032 31.700 -0.004 0.000 0.779 203 A N -1.332 121.490 122.820 0.003 0.000 2.169 203 A HA 0.028 4.351 4.320 0.005 0.000 0.212 203 A C 0.979 178.531 177.584 -0.052 0.000 1.153 203 A CA 0.620 52.635 52.037 -0.037 0.000 0.756 203 A CB -0.481 18.498 19.000 -0.036 0.000 0.813 203 A HN 0.030 nan 8.150 nan 0.000 0.471 204 I N 1.228 121.748 120.570 -0.083 0.000 2.347 204 I HA 0.344 4.517 4.170 0.005 0.000 0.283 204 I C 0.713 176.622 176.117 -0.346 0.000 1.058 204 I CA -0.053 61.113 61.300 -0.225 0.000 1.202 204 I CB -0.009 37.831 38.000 -0.267 0.000 1.386 204 I HN 0.122 nan 8.210 nan 0.000 0.475 205 G N 3.432 112.092 108.800 -0.234 0.000 2.705 205 G HA2 0.626 4.589 3.960 0.005 0.000 0.299 205 G HA3 0.626 4.589 3.960 0.005 0.000 0.299 205 G C -0.220 174.450 174.900 -0.383 0.000 1.315 205 G CA -0.170 44.890 45.100 -0.066 0.000 1.045 205 G HN 0.336 nan 8.290 nan 0.000 0.517 206 F N -1.911 118.104 119.950 0.107 0.000 2.423 206 F HA 0.187 4.718 4.527 0.007 0.000 0.269 206 F C 2.406 178.256 175.800 0.083 0.000 0.880 206 F CA 0.131 58.170 58.000 0.065 0.000 1.134 206 F CB -0.116 38.926 39.000 0.069 0.000 1.143 206 F HN 0.221 nan 8.300 nan 0.000 0.802 207 V N -0.512 119.599 119.914 0.328 0.000 2.302 207 V HA -0.114 4.009 4.120 0.005 0.000 0.243 207 V C 0.044 176.153 176.094 0.025 0.000 1.036 207 V CA 1.268 63.655 62.300 0.145 0.000 1.020 207 V CB -0.611 31.289 31.823 0.129 0.000 0.657 207 V HN 0.194 nan 8.190 nan 0.000 0.453 208 H N 0.224 119.407 119.070 0.189 0.000 2.472 208 H HA 0.589 5.148 4.556 0.005 0.000 0.335 208 H C 0.221 175.616 175.328 0.111 0.000 1.136 208 H CA 0.265 56.416 56.048 0.171 0.000 1.264 208 H CB 1.179 31.102 29.762 0.268 0.000 1.486 208 H HN 0.421 nan 8.280 nan 0.000 0.517 209 T N -1.217 113.455 114.554 0.196 0.000 2.868 209 T HA 0.497 4.850 4.350 0.005 0.000 0.306 209 T C 0.755 175.505 174.700 0.083 0.000 1.224 209 T CA -0.462 61.689 62.100 0.084 0.000 1.012 209 T CB 1.622 70.497 68.868 0.011 0.000 1.221 209 T HN 0.933 nan 8.240 nan 0.000 0.499 210 G N 0.945 109.767 108.800 0.037 0.000 2.175 210 G HA2 -0.168 3.795 3.960 0.005 0.000 0.244 210 G HA3 -0.168 3.795 3.960 0.005 0.000 0.244 210 G C -0.177 174.749 174.900 0.043 0.000 0.982 210 G CA 0.339 45.458 45.100 0.032 0.000 0.641 210 G HN 0.895 nan 8.290 nan 0.000 0.527 211 K N -0.428 120.003 120.400 0.052 0.000 2.395 211 K HA 0.506 4.829 4.320 0.005 0.000 0.247 211 K C -1.983 174.602 176.600 -0.026 0.000 0.973 211 K CA -2.082 54.235 56.287 0.050 0.000 0.828 211 K CB 2.526 35.115 32.500 0.149 0.000 1.272 211 K HN -0.187 nan 8.250 nan 0.000 0.439 212 P HA -0.097 nan 4.420 nan 0.000 0.219 212 P C 0.269 177.469 177.300 -0.167 0.000 1.146 212 P CA 1.201 64.257 63.100 -0.074 0.000 0.808 212 P CB 0.269 31.942 31.700 -0.046 0.000 0.779 213 L N -2.125 118.895 121.223 -0.338 0.000 2.965 213 L HA 0.225 4.568 4.340 0.005 0.000 0.254 213 L C 1.637 177.946 176.870 -0.936 0.000 1.220 213 L CA -0.006 54.443 54.840 -0.652 0.000 1.023 213 L CB -0.174 41.352 42.059 -0.889 0.000 1.355 213 L HN -0.143 nan 8.230 nan 0.000 0.545 214 S N 0.674 116.114 115.700 -0.433 0.000 2.365 214 S HA -0.213 4.260 4.470 0.005 0.000 0.225 214 S C 1.722 176.299 174.600 -0.038 0.000 1.039 214 S CA 1.686 59.787 58.200 -0.164 0.000 1.033 214 S CB -0.227 63.007 63.200 0.058 0.000 0.887 214 S HN 0.482 nan 8.310 nan 0.000 0.447 215 F N 2.192 122.048 119.950 -0.157 0.000 2.234 215 F HA -0.025 4.504 4.527 0.004 0.000 0.299 215 F C 2.122 177.858 175.800 -0.107 0.000 1.087 215 F CA 0.255 58.231 58.000 -0.040 0.000 1.340 215 F CB -0.701 38.305 39.000 0.009 0.000 1.031 215 F HN -0.046 nan 8.300 nan 0.000 0.500 216 V N -0.344 119.411 119.914 -0.265 0.000 2.287 216 V HA -0.349 3.774 4.120 0.005 0.000 0.248 216 V C 2.267 178.156 176.094 -0.341 0.000 1.053 216 V CA 2.075 64.148 62.300 -0.379 0.000 1.027 216 V CB -1.079 30.468 31.823 -0.460 0.000 0.646 216 V HN 0.281 nan 8.190 nan 0.000 0.447 217 Y N 0.590 120.638 120.300 -0.420 0.000 2.181 217 Y HA -0.183 4.369 4.550 0.004 0.000 0.288 217 Y C 2.463 178.218 175.900 -0.242 0.000 1.146 217 Y CA 0.982 58.763 58.100 -0.532 0.000 1.164 217 Y CB -1.176 36.664 38.460 -1.032 0.000 0.982 217 Y HN 0.316 nan 8.280 nan 0.000 0.515 218 D N -0.117 120.327 120.400 0.074 0.000 2.104 218 D HA -0.162 4.481 4.640 0.005 0.000 0.194 218 D C 2.226 178.555 176.300 0.049 0.000 0.994 218 D CA 1.319 55.457 54.000 0.230 0.000 0.830 218 D CB -0.237 40.769 40.800 0.343 0.000 0.959 218 D HN 0.165 nan 8.370 nan 0.000 0.452 219 I N 0.841 121.326 120.570 -0.142 0.000 2.233 219 I HA -0.101 4.072 4.170 0.005 0.000 0.243 219 I C 2.435 178.506 176.117 -0.077 0.000 1.093 219 I CA 0.624 61.809 61.300 -0.192 0.000 1.380 219 I CB -1.321 36.442 38.000 -0.395 0.000 1.067 219 I HN -0.114 nan 8.210 nan 0.000 0.413 220 A N 0.677 123.486 122.820 -0.018 0.000 1.940 220 A HA -0.226 4.097 4.320 0.005 0.000 0.219 220 A C 1.931 179.557 177.584 0.070 0.000 1.176 220 A CA 1.926 54.003 52.037 0.066 0.000 0.631 220 A CB -0.638 18.528 19.000 0.276 0.000 0.814 220 A HN 0.337 nan 8.150 nan 0.000 0.446 221 D N -0.030 120.435 120.400 0.108 0.000 2.218 221 D HA -0.106 4.537 4.640 0.005 0.000 0.204 221 D C 1.717 178.041 176.300 0.040 0.000 0.976 221 D CA 0.885 54.956 54.000 0.118 0.000 0.853 221 D CB -0.315 40.606 40.800 0.200 0.000 0.939 221 D HN 0.569 nan 8.370 nan 0.000 0.481 222 I N 0.595 121.160 120.570 -0.008 0.000 2.286 222 I HA -0.211 3.962 4.170 0.005 0.000 0.248 222 I C 2.184 178.261 176.117 -0.066 0.000 1.115 222 I CA 1.030 62.285 61.300 -0.074 0.000 1.392 222 I CB -0.153 37.805 38.000 -0.070 0.000 1.065 222 I HN 0.078 nan 8.210 nan 0.000 0.418 223 I N -1.820 118.731 120.570 -0.031 0.000 4.139 223 I HA 0.070 4.243 4.170 0.005 0.000 0.335 223 I C 2.086 178.195 176.117 -0.014 0.000 1.327 223 I CA -0.080 61.208 61.300 -0.021 0.000 1.112 223 I CB -0.179 37.809 38.000 -0.021 0.000 1.058 223 I HN 0.034 nan 8.210 nan 0.000 0.396 224 K N 1.286 121.657 120.400 -0.049 0.000 2.280 224 K HA -0.058 4.265 4.320 0.005 0.000 0.202 224 K C 1.024 177.455 176.600 -0.282 0.000 1.047 224 K CA 1.507 57.693 56.287 -0.168 0.000 0.942 224 K CB -0.531 31.814 32.500 -0.258 0.000 0.739 224 K HN 0.348 nan 8.250 nan 0.000 0.457 225 F N 1.947 121.852 119.950 -0.074 0.000 2.797 225 F HA 0.074 4.604 4.527 0.005 0.000 0.302 225 F C 1.254 177.016 175.800 -0.065 0.000 1.130 225 F CA 0.166 58.110 58.000 -0.092 0.000 1.387 225 F CB 0.129 39.040 39.000 -0.147 0.000 1.107 225 F HN 0.003 nan 8.300 nan 0.000 0.577 226 D N -0.281 120.163 120.400 0.074 0.000 2.077 226 D HA -0.121 4.522 4.640 0.005 0.000 0.196 226 D C 2.275 178.597 176.300 0.037 0.000 0.986 226 D CA 2.408 56.437 54.000 0.048 0.000 0.829 226 D CB -0.401 40.417 40.800 0.029 0.000 0.983 226 D HN 0.311 nan 8.370 nan 0.000 0.453 227 T N -3.626 110.938 114.554 0.018 0.000 3.051 227 T HA 0.149 4.502 4.350 0.005 0.000 0.254 227 T C 1.836 176.517 174.700 -0.031 0.000 0.916 227 T CA -0.035 62.066 62.100 0.003 0.000 0.894 227 T CB -0.246 68.622 68.868 -0.001 0.000 1.251 227 T HN -0.059 nan 8.240 nan 0.000 0.517 228 V N 2.082 121.970 119.914 -0.043 0.000 2.244 228 V HA -0.087 4.036 4.120 0.005 0.000 0.244 228 V C 2.783 178.814 176.094 -0.104 0.000 1.042 228 V CA 1.783 64.038 62.300 -0.075 0.000 1.006 228 V CB -0.611 31.198 31.823 -0.024 0.000 0.641 228 V HN 0.378 nan 8.190 nan 0.000 0.446 229 V N 0.281 120.102 119.914 -0.156 0.000 2.358 229 V HA -0.110 4.013 4.120 0.005 0.000 0.246 229 V C -0.002 176.127 176.094 0.058 0.000 1.047 229 V CA 2.175 64.410 62.300 -0.108 0.000 1.035 229 V CB -1.768 29.824 31.823 -0.385 0.000 0.658 229 V HN 0.501 nan 8.190 nan 0.000 0.452 230 P HA -0.182 nan 4.420 nan 0.000 0.216 230 P C 1.628 178.867 177.300 -0.102 0.000 1.150 230 P CA 1.360 64.449 63.100 -0.018 0.000 0.837 230 P CB 0.013 31.748 31.700 0.058 0.000 0.786 231 K N 0.256 120.616 120.400 -0.067 0.000 2.097 231 K HA -0.045 4.278 4.320 0.005 0.000 0.205 231 K C 1.902 178.427 176.600 -0.124 0.000 1.050 231 K CA 1.531 57.765 56.287 -0.088 0.000 0.938 231 K CB -1.216 31.226 32.500 -0.096 0.000 0.718 231 K HN -0.064 nan 8.250 nan 0.000 0.442 232 A N -0.163 122.583 122.820 -0.124 0.000 1.883 232 A HA -0.112 4.211 4.320 0.005 0.000 0.217 232 A C 2.119 179.536 177.584 -0.278 0.000 1.186 232 A CA 1.600 53.528 52.037 -0.182 0.000 0.624 232 A CB -0.918 17.969 19.000 -0.188 0.000 0.822 232 A HN 0.363 nan 8.150 nan 0.000 0.444 233 F N -0.242 119.481 119.950 -0.377 0.000 2.186 233 F HA -0.113 4.418 4.527 0.005 0.000 0.299 233 F C 2.396 177.845 175.800 -0.586 0.000 1.090 233 F CA 1.684 59.348 58.000 -0.560 0.000 1.307 233 F CB -0.184 38.263 39.000 -0.921 0.000 1.019 233 F HN 0.386 nan 8.300 nan 0.000 0.489 234 E N 0.820 120.759 120.200 -0.434 0.000 2.051 234 E HA -0.222 4.131 4.350 0.005 0.000 0.192 234 E C 2.191 178.791 176.600 -0.001 0.000 0.991 234 E CA 1.637 58.007 56.400 -0.050 0.000 0.799 234 E CB -0.229 29.505 29.700 0.056 0.000 0.748 234 E HN 0.427 nan 8.360 nan 0.000 0.449 235 I N 0.763 121.295 120.570 -0.063 0.000 2.353 235 I HA -0.181 3.992 4.170 0.005 0.000 0.248 235 I C 2.581 178.671 176.117 -0.045 0.000 1.119 235 I CA 0.750 62.022 61.300 -0.047 0.000 1.417 235 I CB -0.293 37.666 38.000 -0.067 0.000 1.078 235 I HN 0.160 nan 8.210 nan 0.000 0.421 236 A N 1.098 123.867 122.820 -0.085 0.000 1.883 236 A HA -0.266 4.057 4.320 0.005 0.000 0.217 236 A C 2.464 180.050 177.584 0.003 0.000 1.186 236 A CA 1.931 53.927 52.037 -0.068 0.000 0.624 236 A CB -0.696 18.218 19.000 -0.144 0.000 0.822 236 A HN 0.364 nan 8.150 nan 0.000 0.444 237 R N -0.465 120.067 120.500 0.053 0.000 2.091 237 R HA -0.137 4.206 4.340 0.005 0.000 0.238 237 R C 2.358 178.702 176.300 0.072 0.000 1.136 237 R CA 1.604 57.769 56.100 0.108 0.000 0.959 237 R CB -0.283 30.147 30.300 0.217 0.000 0.856 237 R HN 0.522 nan 8.270 nan 0.000 0.437 238 R N 0.288 120.822 120.500 0.056 0.000 2.127 238 R HA -0.129 4.214 4.340 0.005 0.000 0.238 238 R C 0.647 176.960 176.300 0.021 0.000 1.134 238 R CA 1.017 57.139 56.100 0.037 0.000 0.975 238 R CB -0.481 29.833 30.300 0.024 0.000 0.865 238 R HN 0.310 nan 8.270 nan 0.000 0.447 239 N N 0.029 118.736 118.700 0.013 0.000 2.714 239 N HA -0.095 4.648 4.740 0.005 0.000 0.253 239 N C -2.450 173.060 175.510 0.001 0.000 1.024 239 N CA 0.363 53.417 53.050 0.006 0.000 0.726 239 N CB -0.384 38.112 38.487 0.014 0.000 0.908 239 N HN 0.244 nan 8.380 nan 0.000 0.542 240 P HA 0.244 nan 4.420 nan 0.000 0.275 240 P C 1.361 178.656 177.300 -0.009 0.000 1.266 240 P CA 0.273 63.369 63.100 -0.007 0.000 0.793 240 P CB 0.102 31.796 31.700 -0.011 0.000 1.074 241 G N 0.251 109.047 108.800 -0.008 0.000 2.440 241 G HA2 -0.182 3.781 3.960 0.005 0.000 0.218 241 G HA3 -0.182 3.781 3.960 0.005 0.000 0.218 241 G C 0.439 175.332 174.900 -0.012 0.000 1.154 241 G CA 0.573 45.668 45.100 -0.008 0.000 0.767 241 G HN 0.650 nan 8.290 nan 0.000 0.552 242 E N 0.511 120.702 120.200 -0.015 0.000 2.795 242 E HA 0.152 4.505 4.350 0.005 0.000 0.226 242 E C -1.759 174.825 176.600 -0.026 0.000 1.088 242 E CA -1.688 54.701 56.400 -0.019 0.000 0.812 242 E CB 2.183 31.873 29.700 -0.018 0.000 1.328 242 E HN 0.202 nan 8.360 nan 0.000 0.410 243 P HA -0.150 nan 4.420 nan 0.000 0.217 243 P C 0.558 177.829 177.300 -0.048 0.000 1.150 243 P CA 1.012 64.088 63.100 -0.039 0.000 0.832 243 P CB 0.501 32.176 31.700 -0.041 0.000 0.787 244 D N -0.155 120.218 120.400 -0.045 0.000 2.117 244 D HA -0.151 4.492 4.640 0.005 0.000 0.197 244 D C 2.205 178.476 176.300 -0.047 0.000 0.987 244 D CA 0.986 54.956 54.000 -0.050 0.000 0.829 244 D CB -0.617 40.156 40.800 -0.044 0.000 0.961 244 D HN 0.182 nan 8.370 nan 0.000 0.460 245 R N 0.795 121.272 120.500 -0.038 0.000 2.081 245 R HA -0.123 4.220 4.340 0.005 0.000 0.235 245 R C 1.823 178.097 176.300 -0.042 0.000 1.131 245 R CA 1.117 57.196 56.100 -0.035 0.000 0.960 245 R CB 0.138 30.422 30.300 -0.027 0.000 0.856 245 R HN 0.013 nan 8.270 nan 0.000 0.436 246 E N 0.140 120.315 120.200 -0.043 0.000 2.110 246 E HA -0.137 4.216 4.350 0.005 0.000 0.193 246 E C 2.065 178.626 176.600 -0.065 0.000 0.988 246 E CA 1.138 57.509 56.400 -0.048 0.000 0.804 246 E CB -0.138 29.537 29.700 -0.040 0.000 0.745 246 E HN 0.227 nan 8.360 nan 0.000 0.458 247 V N 1.505 121.375 119.914 -0.073 0.000 2.295 247 V HA -0.259 3.864 4.120 0.005 0.000 0.246 247 V C 2.444 178.475 176.094 -0.104 0.000 1.049 247 V CA 1.778 64.022 62.300 -0.094 0.000 1.024 247 V CB -0.431 31.334 31.823 -0.097 0.000 0.648 247 V HN 0.201 nan 8.190 nan 0.000 0.447 248 R N -0.398 120.053 120.500 -0.081 0.000 2.083 248 R HA -0.151 4.192 4.340 0.005 0.000 0.237 248 R C 2.319 178.567 176.300 -0.087 0.000 1.137 248 R CA 1.596 57.652 56.100 -0.074 0.000 0.951 248 R CB -0.593 29.681 30.300 -0.044 0.000 0.851 248 R HN 0.403 nan 8.270 nan 0.000 0.434 249 L N 0.255 121.434 121.223 -0.073 0.000 2.013 249 L HA -0.231 4.112 4.340 0.005 0.000 0.212 249 L C 2.732 179.539 176.870 -0.106 0.000 1.073 249 L CA 1.598 56.395 54.840 -0.072 0.000 0.753 249 L CB -0.605 41.422 42.059 -0.053 0.000 0.890 249 L HN 0.269 nan 8.230 nan 0.000 0.432 250 A N -1.343 121.406 122.820 -0.118 0.000 1.930 250 A HA -0.205 4.118 4.320 0.005 0.000 0.217 250 A C 2.361 179.800 177.584 -0.242 0.000 1.175 250 A CA 1.772 53.723 52.037 -0.143 0.000 0.627 250 A CB -1.092 17.837 19.000 -0.118 0.000 0.815 250 A HN 0.556 nan 8.150 nan 0.000 0.443 251 C N -1.096 118.018 119.300 -0.309 0.000 2.457 251 C HA 0.005 4.468 4.460 0.005 0.000 0.278 251 C C 2.819 177.326 174.990 -0.805 0.000 1.309 251 C CA 0.739 59.386 59.018 -0.619 0.000 1.735 251 C CB -1.214 26.224 27.740 -0.504 0.000 1.992 251 C HN 0.596 nan 8.230 nan 0.000 0.493 252 R N 0.831 121.116 120.500 -0.359 0.000 2.091 252 R HA -0.189 4.154 4.340 0.005 0.000 0.238 252 R C 1.754 177.964 176.300 -0.150 0.000 1.136 252 R CA 2.120 58.124 56.100 -0.160 0.000 0.959 252 R CB -0.517 29.759 30.300 -0.040 0.000 0.856 252 R HN 0.585 nan 8.270 nan 0.000 0.437 253 D N 0.419 120.719 120.400 -0.167 0.000 2.117 253 D HA -0.092 4.551 4.640 0.005 0.000 0.198 253 D C 1.801 178.025 176.300 -0.126 0.000 0.982 253 D CA 0.900 54.834 54.000 -0.110 0.000 0.828 253 D CB 0.068 40.812 40.800 -0.093 0.000 0.967 253 D HN 0.107 nan 8.370 nan 0.000 0.464 254 I N -0.162 120.263 120.570 -0.242 0.000 2.127 254 I HA -0.288 3.885 4.170 0.005 0.000 0.241 254 I C 1.738 177.824 176.117 -0.051 0.000 1.075 254 I CA 0.845 62.026 61.300 -0.200 0.000 1.334 254 I CB -0.317 37.487 38.000 -0.326 0.000 1.040 254 I HN 0.070 nan 8.210 nan 0.000 0.405 255 F N 0.522 120.459 119.950 -0.021 0.000 2.186 255 F HA -0.124 4.406 4.527 0.005 0.000 0.299 255 F C 2.616 178.408 175.800 -0.014 0.000 1.090 255 F CA 1.108 59.096 58.000 -0.019 0.000 1.307 255 F CB -1.124 37.863 39.000 -0.021 0.000 1.019 255 F HN 0.001 nan 8.300 nan 0.000 0.489 256 R N 0.735 121.318 120.500 0.138 0.000 2.062 256 R HA -0.149 4.194 4.340 0.005 0.000 0.231 256 R C 2.420 178.751 176.300 0.051 0.000 1.136 256 R CA 1.962 58.108 56.100 0.077 0.000 0.948 256 R CB -0.376 29.948 30.300 0.039 0.000 0.845 256 R HN 0.368 nan 8.270 nan 0.000 0.430 257 S N -0.809 114.910 115.700 0.032 0.000 2.414 257 S HA 0.015 4.488 4.470 0.005 0.000 0.227 257 S C 1.791 176.409 174.600 0.030 0.000 1.022 257 S CA 1.067 59.279 58.200 0.020 0.000 0.958 257 S CB 0.224 63.425 63.200 0.002 0.000 0.797 257 S HN 0.262 nan 8.310 nan 0.000 0.493 258 S N 1.407 117.137 115.700 0.050 0.000 2.558 258 S HA 0.251 4.724 4.470 0.005 0.000 0.217 258 S C 0.149 174.782 174.600 0.056 0.000 0.975 258 S CA -0.130 58.103 58.200 0.055 0.000 0.912 258 S CB -0.304 62.942 63.200 0.077 0.000 0.776 258 S HN 0.620 nan 8.310 nan 0.000 0.526 259 K N 0.816 121.253 120.400 0.061 0.000 3.150 259 K HA -0.168 4.155 4.320 0.005 0.000 0.267 259 K C 0.532 177.154 176.600 0.036 0.000 1.028 259 K CA 0.699 57.012 56.287 0.044 0.000 0.753 259 K CB -2.383 30.133 32.500 0.026 0.000 1.288 259 K HN 0.290 nan 8.250 nan 0.000 0.473 260 T N 0.782 115.372 114.554 0.060 0.000 2.684 260 T HA -0.183 4.170 4.350 0.005 0.000 0.267 260 T C 1.740 176.408 174.700 -0.054 0.000 1.036 260 T CA 1.450 63.558 62.100 0.014 0.000 1.148 260 T CB 0.001 68.886 68.868 0.028 0.000 0.863 260 T HN 0.449 nan 8.240 nan 0.000 0.436 261 L N 0.621 121.803 121.223 -0.067 0.000 1.989 261 L HA -0.160 4.183 4.340 0.005 0.000 0.211 261 L C 2.809 179.657 176.870 -0.037 0.000 1.071 261 L CA 1.773 56.569 54.840 -0.073 0.000 0.749 261 L CB -0.620 41.403 42.059 -0.060 0.000 0.890 261 L HN 0.305 nan 8.230 nan 0.000 0.431 262 A N -0.279 122.531 122.820 -0.016 0.000 1.933 262 A HA -0.250 4.073 4.320 0.005 0.000 0.218 262 A C 2.222 179.803 177.584 -0.005 0.000 1.175 262 A CA 1.992 54.026 52.037 -0.006 0.000 0.628 262 A CB -0.415 18.586 19.000 0.001 0.000 0.814 262 A HN 0.484 nan 8.150 nan 0.000 0.444 263 K N -0.542 119.854 120.400 -0.006 0.000 2.217 263 K HA 0.143 4.466 4.320 0.005 0.000 0.202 263 K C 1.684 178.277 176.600 -0.011 0.000 1.051 263 K CA 0.696 56.981 56.287 -0.004 0.000 0.952 263 K CB -0.218 32.283 32.500 0.001 0.000 0.736 263 K HN 0.437 nan 8.250 nan 0.000 0.453 264 L N 0.775 121.982 121.223 -0.027 0.000 2.141 264 L HA -0.133 4.210 4.340 0.005 0.000 0.209 264 L C 2.123 178.985 176.870 -0.013 0.000 1.094 264 L CA 0.869 55.686 54.840 -0.037 0.000 0.763 264 L CB -0.282 41.734 42.059 -0.072 0.000 0.908 264 L HN 0.171 nan 8.230 nan 0.000 0.437 265 I N 0.366 120.937 120.570 0.001 0.000 2.127 265 I HA -0.210 3.963 4.170 0.005 0.000 0.241 265 I C -0.322 175.827 176.117 0.053 0.000 1.075 265 I CA 1.438 62.757 61.300 0.032 0.000 1.334 265 I CB -1.525 36.489 38.000 0.024 0.000 1.040 265 I HN 0.224 nan 8.210 nan 0.000 0.405 266 P HA -0.156 nan 4.420 nan 0.000 0.221 266 P C 1.975 179.300 177.300 0.041 0.000 1.150 266 P CA 1.316 64.442 63.100 0.043 0.000 0.800 266 P CB -0.024 31.692 31.700 0.028 0.000 0.787 267 L N -0.696 120.540 121.223 0.022 0.000 2.056 267 L HA -0.108 4.235 4.340 0.005 0.000 0.207 267 L C 2.474 179.352 176.870 0.014 0.000 1.078 267 L CA 1.475 56.319 54.840 0.007 0.000 0.749 267 L CB -0.647 41.403 42.059 -0.016 0.000 0.901 267 L HN -0.220 nan 8.230 nan 0.000 0.433 268 I N -0.149 120.437 120.570 0.026 0.000 2.226 268 I HA -0.256 3.917 4.170 0.005 0.000 0.245 268 I C 2.510 178.702 176.117 0.124 0.000 1.100 268 I CA 1.045 62.379 61.300 0.056 0.000 1.374 268 I CB -0.383 37.679 38.000 0.102 0.000 1.057 268 I HN 0.309 nan 8.210 nan 0.000 0.413 269 E N 0.371 120.668 120.200 0.162 0.000 2.072 269 E HA -0.257 4.096 4.350 0.005 0.000 0.191 269 E C 1.696 178.368 176.600 0.120 0.000 0.985 269 E CA 1.338 57.854 56.400 0.195 0.000 0.801 269 E CB -0.383 29.423 29.700 0.176 0.000 0.750 269 E HN 0.450 nan 8.360 nan 0.000 0.452 270 D N 0.417 120.861 120.400 0.073 0.000 2.117 270 D HA -0.114 4.529 4.640 0.005 0.000 0.197 270 D C 1.987 178.299 176.300 0.020 0.000 0.987 270 D CA 0.635 54.662 54.000 0.045 0.000 0.829 270 D CB 0.100 40.917 40.800 0.029 0.000 0.961 270 D HN -0.075 nan 8.370 nan 0.000 0.460 271 V N 0.439 120.354 119.914 0.001 0.000 2.287 271 V HA -0.230 3.893 4.120 0.005 0.000 0.248 271 V C 2.635 178.662 176.094 -0.111 0.000 1.053 271 V CA 1.364 63.634 62.300 -0.049 0.000 1.027 271 V CB -0.442 31.350 31.823 -0.050 0.000 0.646 271 V HN 0.315 nan 8.190 nan 0.000 0.447 272 L N -0.052 121.115 121.223 -0.094 0.000 2.093 272 L HA -0.078 4.265 4.340 0.005 0.000 0.208 272 L C 2.620 179.466 176.870 -0.040 0.000 1.085 272 L CA 1.323 56.055 54.840 -0.180 0.000 0.755 272 L CB -0.773 41.165 42.059 -0.201 0.000 0.904 272 L HN 0.357 nan 8.230 nan 0.000 0.435 273 A N 0.193 123.062 122.820 0.083 0.000 2.125 273 A HA -0.059 4.264 4.320 0.005 0.000 0.219 273 A C 2.443 180.057 177.584 0.051 0.000 1.156 273 A CA 1.294 53.406 52.037 0.125 0.000 0.671 273 A CB -0.479 18.587 19.000 0.110 0.000 0.794 273 A HN 0.386 nan 8.150 nan 0.000 0.459 274 A N -0.445 122.374 122.820 -0.002 0.000 2.121 274 A HA 0.178 4.501 4.320 0.005 0.000 0.218 274 A C 2.155 179.726 177.584 -0.021 0.000 1.154 274 A CA 1.380 53.409 52.037 -0.013 0.000 0.679 274 A CB -1.007 17.975 19.000 -0.030 0.000 0.795 274 A HN 0.694 nan 8.150 nan 0.000 0.458 275 G N -0.876 107.899 108.800 -0.040 0.000 2.509 275 G HA2 0.006 3.969 3.960 0.005 0.000 0.218 275 G HA3 0.006 3.969 3.960 0.005 0.000 0.218 275 G C 0.498 175.407 174.900 0.014 0.000 1.124 275 G CA 0.669 45.750 45.100 -0.031 0.000 0.776 275 G HN 0.669 nan 8.290 nan 0.000 0.547 276 E N -1.220 119.003 120.200 0.039 0.000 2.637 276 E HA -0.159 4.194 4.350 0.005 0.000 0.265 276 E C -0.452 176.190 176.600 0.069 0.000 1.073 276 E CA 0.202 56.632 56.400 0.051 0.000 0.778 276 E CB -1.182 28.537 29.700 0.031 0.000 1.362 276 E HN 0.300 nan 8.360 nan 0.000 0.413 277 I N 1.233 121.871 120.570 0.114 0.000 2.359 277 I HA 0.123 4.296 4.170 0.005 0.000 0.294 277 I C 1.022 177.256 176.117 0.194 0.000 0.987 277 I CA -0.408 60.987 61.300 0.159 0.000 1.225 277 I CB 1.304 39.430 38.000 0.210 0.000 1.366 277 I HN 0.109 nan 8.210 nan 0.000 0.466 278 Q N 6.880 126.745 119.800 0.108 0.000 2.262 278 Q HA 0.085 4.428 4.340 0.005 0.000 0.298 278 Q C -2.189 173.786 176.000 -0.041 0.000 1.083 278 Q CA -0.818 55.009 55.803 0.041 0.000 0.962 278 Q CB 0.472 29.218 28.738 0.014 0.000 1.104 278 Q HN 0.329 nan 8.270 nan 0.000 0.376 279 P HA 0.182 nan 4.420 nan 0.000 0.274 279 P C -2.344 174.721 177.300 -0.393 0.000 1.237 279 P CA -0.944 61.862 63.100 -0.491 0.000 0.793 279 P CB 0.093 31.647 31.700 -0.244 0.000 0.977 280 P HA 0.000 nan 4.420 nan 0.000 0.216 280 P CA 0.000 62.953 63.100 -0.246 0.000 0.800 280 P CB 0.000 31.570 31.700 -0.217 0.000 0.726