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 3jxi_1_C DATA FIRST_RESID 132 DATA SEQUENCE MKVFNRPILF DIVSRGSPDG LEGLLSFLLT HKKRLTDEEF REPSTGKTCL DATA SEQUENCE PKALLNLSAG RNDTIPILLD IAEKTGNMRE FINSPFRDVY YRGQTALHIA DATA SEQUENCE IERRCKHYVE LLVEKGADVH AQARGRFXXX XXXXXYFYFG ELPLSLAACT DATA SEQUENCE NQPHIVHYLT ENGHKQADLR RQDSRGNTVL HALVAIADNT RENTKFVTKM DATA SEQUENCE YDLLLIKCAK LFPDTNLEAL LNNDGLSPLM MAAKTGKIGI FQHIIRREIA DATA SEQUENCE DAAAHHH 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 132 M HA 0.000 nan 4.480 nan 0.000 0.227 132 M C 0.000 176.143 176.300 -0.262 0.000 1.140 132 M CA 0.000 55.174 55.300 -0.210 0.000 0.988 132 M CB 0.000 32.312 32.600 -0.481 0.000 1.302 133 K N 1.925 122.228 120.400 -0.161 0.000 1.990 133 K HA -0.024 4.295 4.320 -0.001 0.000 0.225 133 K C -0.174 176.355 176.600 -0.117 0.000 1.053 133 K CA 1.638 57.895 56.287 -0.050 0.000 0.982 133 K CB -0.063 32.427 32.500 -0.017 0.000 0.734 133 K HN 0.578 nan 8.250 nan 0.000 0.448 134 V N 1.331 121.055 119.914 -0.317 0.000 2.483 134 V HA 0.271 4.391 4.120 -0.001 0.000 0.295 134 V C -0.369 175.195 176.094 -0.884 0.000 1.035 134 V CA -0.559 61.428 62.300 -0.523 0.000 0.896 134 V CB 1.123 32.831 31.823 -0.191 0.000 0.986 134 V HN 0.065 nan 8.190 nan 0.000 0.447 135 F N 4.150 123.339 119.950 -1.269 0.000 2.492 135 F HA 0.572 5.098 4.527 -0.001 0.000 0.327 135 F C 0.625 176.259 175.800 -0.277 0.000 1.079 135 F CA -0.443 57.139 58.000 -0.697 0.000 0.967 135 F CB 1.757 40.335 39.000 -0.703 0.000 1.169 135 F HN 0.635 nan 8.300 nan 0.000 0.472 136 N N 0.792 119.566 118.700 0.123 0.000 3.102 136 N HA 0.428 5.167 4.740 -0.001 0.000 0.299 136 N C 0.384 176.014 175.510 0.200 0.000 1.482 136 N CA -0.903 52.265 53.050 0.197 0.000 0.785 136 N CB 1.920 40.416 38.487 0.015 0.000 1.680 136 N HN 0.530 nan 8.380 nan 0.000 0.594 137 R N 0.185 120.705 120.500 0.033 0.000 2.070 137 R HA 0.003 4.342 4.340 -0.001 0.000 0.233 137 R C -0.840 175.322 176.300 -0.230 0.000 1.137 137 R CA 1.703 57.679 56.100 -0.207 0.000 0.945 137 R CB -1.317 28.712 30.300 -0.452 0.000 0.845 137 R HN 0.422 nan 8.270 nan 0.000 0.430 138 P HA -0.210 nan 4.420 nan 0.000 0.216 138 P C 1.435 178.765 177.300 0.051 0.000 1.157 138 P CA 1.742 64.833 63.100 -0.015 0.000 0.880 138 P CB -0.319 31.371 31.700 -0.017 0.000 0.791 139 I N -3.033 117.559 120.570 0.037 0.000 2.353 139 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 139 I C 2.115 178.314 176.117 0.137 0.000 1.119 139 I CA 1.234 62.566 61.300 0.053 0.000 1.417 139 I CB -0.719 37.258 38.000 -0.037 0.000 1.078 139 I HN -0.170 nan 8.210 nan 0.000 0.421 140 L N 0.786 122.117 121.223 0.180 0.000 1.994 140 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 140 L C 2.296 179.354 176.870 0.314 0.000 1.071 140 L CA 2.028 56.996 54.840 0.214 0.000 0.745 140 L CB -0.822 41.333 42.059 0.160 0.000 0.892 140 L HN 0.157 nan 8.230 nan 0.000 0.431 141 F N 0.343 120.338 119.950 0.074 0.000 2.202 141 F HA -0.215 4.312 4.527 -0.001 0.000 0.301 141 F C 2.406 178.225 175.800 0.032 0.000 1.082 141 F CA 1.444 59.473 58.000 0.048 0.000 1.313 141 F CB -1.202 37.828 39.000 0.051 0.000 1.024 141 F HN 0.365 nan 8.300 nan 0.000 0.495 142 D N 0.139 120.673 120.400 0.223 0.000 2.097 142 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 142 D C 2.282 178.634 176.300 0.087 0.000 0.989 142 D CA 1.247 55.319 54.000 0.121 0.000 0.827 142 D CB -0.151 40.701 40.800 0.087 0.000 0.966 142 D HN 0.254 nan 8.370 nan 0.000 0.456 143 I N 0.145 120.775 120.570 0.100 0.000 2.202 143 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 143 I C 2.442 178.589 176.117 0.051 0.000 1.091 143 I CA 1.137 62.482 61.300 0.074 0.000 1.368 143 I CB -0.251 37.805 38.000 0.093 0.000 1.058 143 I HN 0.129 nan 8.210 nan 0.000 0.410 144 V N -3.274 116.672 119.914 0.054 0.000 2.951 144 V HA -0.043 4.076 4.120 -0.001 0.000 0.255 144 V C 2.206 178.286 176.094 -0.024 0.000 1.088 144 V CA 1.438 63.744 62.300 0.010 0.000 1.109 144 V CB -0.083 31.744 31.823 0.007 0.000 0.724 144 V HN 0.237 nan 8.190 nan 0.000 0.471 145 S N 0.590 116.280 115.700 -0.017 0.000 2.387 145 S HA -0.003 4.466 4.470 -0.001 0.000 0.226 145 S C 2.090 176.684 174.600 -0.011 0.000 1.026 145 S CA 1.656 59.836 58.200 -0.032 0.000 0.972 145 S CB -0.284 62.902 63.200 -0.022 0.000 0.814 145 S HN 0.652 nan 8.310 nan 0.000 0.477 146 R N 0.224 120.728 120.500 0.007 0.000 2.100 146 R HA 0.149 4.488 4.340 -0.001 0.000 0.220 146 R C 1.321 177.626 176.300 0.008 0.000 1.091 146 R CA 0.681 56.787 56.100 0.009 0.000 0.986 146 R CB -0.125 30.186 30.300 0.017 0.000 0.888 146 R HN 0.448 nan 8.270 nan 0.000 0.444 147 G N 1.235 110.040 108.800 0.009 0.000 2.203 147 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.231 147 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.231 147 G C -0.309 174.600 174.900 0.016 0.000 1.058 147 G CA 0.265 45.370 45.100 0.008 0.000 0.781 147 G HN 0.292 nan 8.290 nan 0.000 0.496 148 S N -0.123 115.589 115.700 0.020 0.000 2.437 148 S HA 0.692 5.161 4.470 -0.001 0.000 0.305 148 S C -0.388 174.228 174.600 0.026 0.000 1.109 148 S CA -1.142 57.072 58.200 0.022 0.000 1.099 148 S CB 1.616 64.829 63.200 0.022 0.000 1.004 148 S HN 0.003 nan 8.310 nan 0.000 0.475 149 P HA -0.034 nan 4.420 nan 0.000 0.218 149 P C -0.458 176.860 177.300 0.032 0.000 1.148 149 P CA 0.847 63.961 63.100 0.023 0.000 0.822 149 P CB -0.083 31.629 31.700 0.020 0.000 0.784 150 D N -0.808 119.610 120.400 0.031 0.000 2.488 150 D HA 0.247 4.886 4.640 -0.001 0.000 0.238 150 D C 1.762 178.093 176.300 0.051 0.000 1.138 150 D CA 1.684 55.705 54.000 0.035 0.000 0.873 150 D CB -0.178 40.636 40.800 0.024 0.000 1.183 150 D HN 0.218 nan 8.370 nan 0.000 0.458 151 G N 1.315 110.155 108.800 0.067 0.000 2.284 151 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.230 151 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.230 151 G C 1.126 176.171 174.900 0.242 0.000 1.021 151 G CA 0.143 45.307 45.100 0.107 0.000 0.619 151 G HN 0.485 nan 8.290 nan 0.000 0.510 152 L N 2.101 123.412 121.223 0.147 0.000 2.376 152 L HA 0.125 4.464 4.340 -0.001 0.000 0.219 152 L C 1.547 178.448 176.870 0.052 0.000 1.133 152 L CA 0.844 55.721 54.840 0.062 0.000 0.816 152 L CB -0.355 41.686 42.059 -0.030 0.000 0.933 152 L HN 0.536 nan 8.230 nan 0.000 0.449 153 E N 0.825 121.089 120.200 0.106 0.000 2.414 153 E HA 0.064 4.414 4.350 -0.001 0.000 0.263 153 E C 0.994 177.702 176.600 0.180 0.000 1.000 153 E CA 0.719 57.175 56.400 0.092 0.000 0.914 153 E CB 0.622 30.363 29.700 0.068 0.000 0.948 153 E HN 0.261 nan 8.360 nan 0.000 0.444 154 G N 2.010 110.889 108.800 0.131 0.000 2.199 154 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.254 154 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.254 154 G C 0.550 175.572 174.900 0.203 0.000 0.982 154 G CA 0.325 45.551 45.100 0.210 0.000 0.632 154 G HN 0.520 nan 8.290 nan 0.000 0.529 155 L N 0.383 121.521 121.223 -0.141 0.000 2.027 155 L HA 0.288 4.627 4.340 -0.001 0.000 0.206 155 L C 2.547 179.299 176.870 -0.198 0.000 1.074 155 L CA 2.896 57.369 54.840 -0.612 0.000 0.745 155 L CB -0.610 40.886 42.059 -0.938 0.000 0.898 155 L HN 0.429 nan 8.230 nan 0.000 0.433 156 L N -1.065 120.078 121.223 -0.133 0.000 1.994 156 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 156 L C 2.534 179.398 176.870 -0.010 0.000 1.071 156 L CA 2.087 56.877 54.840 -0.083 0.000 0.745 156 L CB -1.093 40.922 42.059 -0.073 0.000 0.892 156 L HN 0.292 nan 8.230 nan 0.000 0.431 157 S N -0.680 115.044 115.700 0.039 0.000 2.372 157 S HA -0.274 4.196 4.470 -0.001 0.000 0.227 157 S C 1.825 176.516 174.600 0.152 0.000 1.044 157 S CA 1.903 60.156 58.200 0.087 0.000 1.050 157 S CB -0.758 62.508 63.200 0.110 0.000 0.901 157 S HN 0.597 nan 8.310 nan 0.000 0.447 158 F N 2.052 122.043 119.950 0.067 0.000 2.065 158 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 158 F C 1.865 177.722 175.800 0.095 0.000 1.112 158 F CA 1.553 59.611 58.000 0.097 0.000 1.212 158 F CB -0.547 38.512 39.000 0.099 0.000 0.975 158 F HN 0.126 nan 8.300 nan 0.000 0.476 159 L N -0.641 120.512 121.223 -0.115 0.000 2.046 159 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 159 L C 2.451 179.243 176.870 -0.130 0.000 1.077 159 L CA 0.573 55.294 54.840 -0.199 0.000 0.747 159 L CB -0.785 41.206 42.059 -0.114 0.000 0.896 159 L HN 0.231 nan 8.230 nan 0.000 0.432 160 L N -0.088 121.095 121.223 -0.067 0.000 2.017 160 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 160 L C 2.928 179.776 176.870 -0.037 0.000 1.073 160 L CA 2.603 57.419 54.840 -0.041 0.000 0.745 160 L CB -1.370 40.677 42.059 -0.020 0.000 0.894 160 L HN 0.471 nan 8.230 nan 0.000 0.432 161 T N -4.677 109.870 114.554 -0.011 0.000 2.904 161 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 161 T C 1.679 176.308 174.700 -0.118 0.000 1.059 161 T CA 1.185 63.268 62.100 -0.029 0.000 1.137 161 T CB -0.478 68.406 68.868 0.027 0.000 0.879 161 T HN 0.353 nan 8.240 nan 0.000 0.467 162 H N 1.568 120.491 119.070 -0.245 0.000 2.539 162 H HA 0.401 4.957 4.556 -0.001 0.000 0.269 162 H C 0.360 175.573 175.328 -0.192 0.000 0.980 162 H CA -0.080 55.803 56.048 -0.275 0.000 1.152 162 H CB -0.015 29.405 29.762 -0.570 0.000 1.407 162 H HN 0.391 nan 8.280 nan 0.000 0.564 163 K N 0.484 120.848 120.400 -0.060 0.000 3.162 163 K HA -0.204 4.116 4.320 -0.001 0.000 0.268 163 K C -0.630 175.961 176.600 -0.016 0.000 1.062 163 K CA 0.522 56.786 56.287 -0.039 0.000 0.769 163 K CB -1.312 31.167 32.500 -0.034 0.000 1.274 163 K HN 0.371 nan 8.250 nan 0.000 0.478 164 K N 0.335 120.723 120.400 -0.020 0.000 2.350 164 K HA 0.615 4.935 4.320 -0.001 0.000 0.241 164 K C -0.281 176.351 176.600 0.053 0.000 0.994 164 K CA -1.016 55.307 56.287 0.059 0.000 0.839 164 K CB 1.871 34.462 32.500 0.152 0.000 1.244 164 K HN 0.052 nan 8.250 nan 0.000 0.443 165 R N 0.453 121.026 120.500 0.121 0.000 2.867 165 R HA 0.368 4.708 4.340 -0.001 0.000 0.268 165 R C 0.555 176.934 176.300 0.131 0.000 1.014 165 R CA -0.677 55.452 56.100 0.048 0.000 0.946 165 R CB 0.980 31.301 30.300 0.035 0.000 1.208 165 R HN 0.401 nan 8.270 nan 0.000 0.477 166 L N 0.493 121.678 121.223 -0.063 0.000 2.478 166 L HA -0.035 4.304 4.340 -0.001 0.000 0.223 166 L C 1.522 178.556 176.870 0.273 0.000 1.140 166 L CA 1.141 55.955 54.840 -0.043 0.000 0.842 166 L CB -0.229 41.543 42.059 -0.478 0.000 0.953 166 L HN 0.837 nan 8.230 nan 0.000 0.452 167 T N -5.198 109.515 114.554 0.264 0.000 3.129 167 T HA 0.047 4.396 4.350 -0.001 0.000 0.251 167 T C 0.517 175.357 174.700 0.234 0.000 1.117 167 T CA -0.375 61.904 62.100 0.300 0.000 1.034 167 T CB -0.321 68.697 68.868 0.251 0.000 0.968 167 T HN 0.012 nan 8.240 nan 0.000 0.526 168 D N 2.082 122.635 120.400 0.254 0.000 2.382 168 D HA 0.120 4.759 4.640 -0.001 0.000 0.245 168 D C 1.175 177.539 176.300 0.107 0.000 1.120 168 D CA -0.267 53.831 54.000 0.164 0.000 0.890 168 D CB 0.889 41.785 40.800 0.160 0.000 1.201 168 D HN 0.292 nan 8.370 nan 0.000 0.433 169 E N 1.448 121.668 120.200 0.033 0.000 2.130 169 E HA -0.269 4.080 4.350 -0.001 0.000 0.196 169 E C 1.365 177.920 176.600 -0.076 0.000 0.998 169 E CA 1.220 57.625 56.400 0.009 0.000 0.806 169 E CB 0.170 29.869 29.700 -0.002 0.000 0.738 169 E HN 0.654 nan 8.360 nan 0.000 0.459 170 E N -0.765 119.295 120.200 -0.233 0.000 2.409 170 E HA -0.167 4.183 4.350 -0.001 0.000 0.198 170 E C 0.677 176.940 176.600 -0.563 0.000 1.024 170 E CA 0.711 56.852 56.400 -0.432 0.000 0.861 170 E CB -0.145 29.199 29.700 -0.594 0.000 0.788 170 E HN 0.261 nan 8.360 nan 0.000 0.521 171 F N 1.075 121.023 119.950 -0.002 0.000 2.668 171 F HA 0.400 4.927 4.527 -0.001 0.000 0.301 171 F C 0.349 176.190 175.800 0.069 0.000 1.106 171 F CA -0.481 57.506 58.000 -0.021 0.000 1.289 171 F CB 0.435 39.471 39.000 0.060 0.000 1.006 171 F HN -0.222 nan 8.300 nan 0.000 0.535 172 R N 0.664 121.266 120.500 0.171 0.000 2.637 172 R HA 0.282 4.622 4.340 -0.001 0.000 0.291 172 R C -0.150 176.281 176.300 0.219 0.000 0.963 172 R CA -0.845 55.413 56.100 0.263 0.000 0.901 172 R CB 1.901 32.319 30.300 0.196 0.000 1.160 172 R HN 0.118 nan 8.270 nan 0.000 0.457 173 E N 3.820 124.260 120.200 0.400 0.000 2.351 173 E HA 0.026 4.375 4.350 -0.001 0.000 0.266 173 E C -1.640 175.061 176.600 0.169 0.000 1.031 173 E CA -1.673 54.919 56.400 0.320 0.000 0.911 173 E CB 0.847 30.743 29.700 0.326 0.000 0.986 173 E HN 0.234 nan 8.360 nan 0.000 0.446 174 P HA -0.175 nan 4.420 nan 0.000 0.219 174 P C 1.064 178.417 177.300 0.088 0.000 1.146 174 P CA 1.243 64.392 63.100 0.081 0.000 0.808 174 P CB 0.202 31.933 31.700 0.052 0.000 0.779 175 S N -2.183 113.576 115.700 0.097 0.000 2.461 175 S HA -0.057 4.412 4.470 -0.001 0.000 0.228 175 S C 1.640 176.307 174.600 0.113 0.000 1.005 175 S CA 1.572 59.828 58.200 0.092 0.000 0.942 175 S CB -1.350 61.901 63.200 0.086 0.000 0.776 175 S HN 0.297 nan 8.310 nan 0.000 0.514 176 T N -4.512 110.122 114.554 0.134 0.000 3.057 176 T HA 0.555 4.905 4.350 -0.001 0.000 0.254 176 T C 1.637 176.467 174.700 0.217 0.000 0.965 176 T CA 0.758 62.969 62.100 0.185 0.000 0.978 176 T CB -0.012 68.952 68.868 0.159 0.000 1.169 176 T HN 1.188 nan 8.240 nan 0.000 0.489 177 G N 1.969 110.875 108.800 0.177 0.000 2.175 177 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 177 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 177 G C -0.032 174.986 174.900 0.196 0.000 0.982 177 G CA 0.025 45.237 45.100 0.186 0.000 0.641 177 G HN 0.707 nan 8.290 nan 0.000 0.527 178 K N 2.217 122.690 120.400 0.121 0.000 2.472 178 K HA 0.358 4.677 4.320 -0.001 0.000 0.280 178 K C 1.434 178.096 176.600 0.104 0.000 1.028 178 K CA 0.812 57.072 56.287 -0.046 0.000 1.045 178 K CB 0.446 32.725 32.500 -0.368 0.000 0.902 178 K HN 0.492 nan 8.250 nan 0.000 0.478 179 T N -1.033 113.579 114.554 0.097 0.000 2.732 179 T HA 0.021 4.371 4.350 -0.001 0.000 0.287 179 T C 1.703 176.478 174.700 0.125 0.000 0.993 179 T CA -0.460 61.779 62.100 0.232 0.000 0.966 179 T CB 0.654 69.671 68.868 0.249 0.000 1.047 179 T HN 0.829 nan 8.240 nan 0.000 0.527 180 C N 0.389 119.876 119.300 0.312 0.000 2.422 180 C HA 0.069 4.529 4.460 -0.001 0.000 0.286 180 C C 2.379 177.373 174.990 0.007 0.000 1.412 180 C CA 0.264 59.366 59.018 0.141 0.000 1.786 180 C CB -2.205 25.712 27.740 0.294 0.000 1.835 180 C HN 0.814 nan 8.230 nan 0.000 0.533 181 L N 2.486 123.690 121.223 -0.032 0.000 2.023 181 L HA 0.165 4.505 4.340 -0.001 0.000 0.205 181 L C -0.425 176.316 176.870 -0.214 0.000 1.073 181 L CA 1.994 56.730 54.840 -0.174 0.000 0.745 181 L CB -1.764 39.989 42.059 -0.509 0.000 0.900 181 L HN 0.057 nan 8.230 nan 0.000 0.435 182 P HA -0.165 nan 4.420 nan 0.000 0.218 182 P C 1.392 178.515 177.300 -0.294 0.000 1.148 182 P CA 1.364 64.300 63.100 -0.274 0.000 0.822 182 P CB 0.064 31.479 31.700 -0.476 0.000 0.784 183 K N -0.189 120.009 120.400 -0.337 0.000 2.057 183 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 183 K C 2.025 178.493 176.600 -0.221 0.000 1.049 183 K CA 1.520 57.598 56.287 -0.348 0.000 0.931 183 K CB -1.179 30.987 32.500 -0.558 0.000 0.714 183 K HN -0.054 nan 8.250 nan 0.000 0.440 184 A N 0.326 123.038 122.820 -0.180 0.000 1.877 184 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 184 A C 1.868 179.358 177.584 -0.157 0.000 1.186 184 A CA 1.341 53.291 52.037 -0.145 0.000 0.620 184 A CB -0.625 18.289 19.000 -0.144 0.000 0.822 184 A HN 0.214 nan 8.150 nan 0.000 0.443 185 L N -0.519 120.595 121.223 -0.182 0.000 2.201 185 L HA 0.020 4.359 4.340 -0.001 0.000 0.212 185 L C 1.955 178.773 176.870 -0.086 0.000 1.105 185 L CA 1.228 55.975 54.840 -0.155 0.000 0.775 185 L CB -1.063 40.910 42.059 -0.143 0.000 0.913 185 L HN 0.373 nan 8.230 nan 0.000 0.440 186 L N -0.573 120.589 121.223 -0.101 0.000 2.645 186 L HA 0.037 4.376 4.340 -0.001 0.000 0.235 186 L C 0.338 177.174 176.870 -0.056 0.000 1.150 186 L CA 0.222 55.020 54.840 -0.071 0.000 0.911 186 L CB -0.184 41.815 42.059 -0.100 0.000 1.077 186 L HN 0.288 nan 8.230 nan 0.000 0.438 187 N N 0.252 118.919 118.700 -0.055 0.000 2.620 187 N HA 0.259 4.998 4.740 -0.001 0.000 0.277 187 N C -0.700 174.800 175.510 -0.018 0.000 1.726 187 N CA -0.095 52.933 53.050 -0.037 0.000 0.840 187 N CB 1.070 39.526 38.487 -0.051 0.000 1.379 187 N HN 0.120 nan 8.380 nan 0.000 0.506 188 L N 0.608 121.833 121.223 0.003 0.000 2.395 188 L HA 0.412 4.751 4.340 -0.001 0.000 0.269 188 L C 0.845 177.732 176.870 0.029 0.000 1.133 188 L CA -0.096 54.766 54.840 0.038 0.000 0.812 188 L CB 1.263 43.369 42.059 0.078 0.000 1.125 188 L HN 0.043 nan 8.230 nan 0.000 0.452 189 S N 1.756 117.477 115.700 0.034 0.000 2.647 189 S HA 0.592 5.062 4.470 -0.001 0.000 0.300 189 S C 0.161 174.770 174.600 0.014 0.000 1.129 189 S CA 0.064 58.275 58.200 0.018 0.000 1.029 189 S CB 1.391 64.599 63.200 0.013 0.000 1.007 189 S HN 0.991 nan 8.310 nan 0.000 0.484 190 A N 3.152 125.974 122.820 0.003 0.000 2.745 190 A HA 0.037 4.356 4.320 -0.001 0.000 0.296 190 A C 1.555 179.130 177.584 -0.016 0.000 1.500 190 A CA 1.145 53.175 52.037 -0.011 0.000 0.766 190 A CB -2.289 16.698 19.000 -0.021 0.000 1.030 190 A HN 2.728 nan 8.150 nan 0.000 0.489 191 G N -2.197 106.609 108.800 0.010 0.000 2.249 191 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.273 191 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.273 191 G C 0.050 174.992 174.900 0.069 0.000 1.036 191 G CA 1.013 46.130 45.100 0.028 0.000 0.824 191 G HN 1.265 nan 8.290 nan 0.000 0.504 192 R N -0.594 119.976 120.500 0.116 0.000 2.740 192 R HA 0.594 4.933 4.340 -0.001 0.000 0.273 192 R C -1.141 175.277 176.300 0.196 0.000 0.998 192 R CA -1.026 55.200 56.100 0.210 0.000 0.900 192 R CB 1.738 32.073 30.300 0.058 0.000 1.223 192 R HN 0.196 nan 8.270 nan 0.000 0.466 193 N N 1.603 120.447 118.700 0.240 0.000 2.621 193 N HA 0.098 4.838 4.740 -0.001 0.000 0.271 193 N C -0.914 174.648 175.510 0.086 0.000 1.181 193 N CA -0.101 52.994 53.050 0.075 0.000 0.805 193 N CB 1.028 39.492 38.487 -0.039 0.000 1.351 193 N HN 0.378 nan 8.380 nan 0.000 0.539 194 D N 0.901 121.353 120.400 0.087 0.000 2.378 194 D HA -0.056 4.583 4.640 -0.001 0.000 0.227 194 D C 1.588 177.920 176.300 0.053 0.000 1.012 194 D CA 0.729 54.782 54.000 0.090 0.000 0.905 194 D CB 0.268 41.108 40.800 0.066 0.000 0.895 194 D HN 0.675 nan 8.370 nan 0.000 0.532 195 T N -2.053 112.516 114.554 0.024 0.000 3.055 195 T HA 0.010 4.359 4.350 -0.001 0.000 0.265 195 T C 2.160 176.862 174.700 0.003 0.000 1.111 195 T CA 0.103 62.208 62.100 0.008 0.000 1.118 195 T CB -0.081 68.786 68.868 -0.001 0.000 0.909 195 T HN 0.130 nan 8.240 nan 0.000 0.501 196 I N 2.398 122.959 120.570 -0.014 0.000 2.113 196 I HA -0.060 4.109 4.170 -0.001 0.000 0.238 196 I C -0.204 175.931 176.117 0.030 0.000 1.070 196 I CA 1.257 62.529 61.300 -0.047 0.000 1.332 196 I CB -1.123 36.721 38.000 -0.260 0.000 1.044 196 I HN 0.220 nan 8.210 nan 0.000 0.402 197 P HA -0.136 nan 4.420 nan 0.000 0.220 197 P C 1.820 179.144 177.300 0.039 0.000 1.148 197 P CA 1.632 64.779 63.100 0.077 0.000 0.803 197 P CB -0.087 31.677 31.700 0.106 0.000 0.782 198 I N -0.795 119.788 120.570 0.022 0.000 2.252 198 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 198 I C 2.634 178.726 176.117 -0.042 0.000 1.102 198 I CA 1.061 62.354 61.300 -0.011 0.000 1.385 198 I CB -0.706 37.284 38.000 -0.016 0.000 1.064 198 I HN -0.174 nan 8.210 nan 0.000 0.414 199 L N 0.231 121.440 121.223 -0.025 0.000 2.012 199 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 199 L C 2.546 179.381 176.870 -0.060 0.000 1.073 199 L CA 1.513 56.323 54.840 -0.051 0.000 0.748 199 L CB -0.661 41.456 42.059 0.096 0.000 0.891 199 L HN 0.266 nan 8.230 nan 0.000 0.431 200 L N -0.539 120.732 121.223 0.080 0.000 2.046 200 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 200 L C 2.274 179.148 176.870 0.007 0.000 1.077 200 L CA 1.397 56.303 54.840 0.109 0.000 0.747 200 L CB -0.659 41.470 42.059 0.116 0.000 0.896 200 L HN 0.289 nan 8.230 nan 0.000 0.432 201 D N 0.651 121.044 120.400 -0.012 0.000 2.117 201 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 201 D C 2.179 178.438 176.300 -0.069 0.000 0.987 201 D CA 1.307 55.289 54.000 -0.029 0.000 0.829 201 D CB 0.017 40.805 40.800 -0.020 0.000 0.961 201 D HN 0.245 nan 8.370 nan 0.000 0.460 202 I N 0.300 120.802 120.570 -0.113 0.000 2.226 202 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 202 I C 2.440 178.442 176.117 -0.193 0.000 1.100 202 I CA 1.029 62.234 61.300 -0.159 0.000 1.374 202 I CB -0.309 37.560 38.000 -0.217 0.000 1.057 202 I HN 0.063 nan 8.210 nan 0.000 0.413 203 A N 0.123 122.789 122.820 -0.257 0.000 1.933 203 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 203 A C 2.273 179.793 177.584 -0.106 0.000 1.175 203 A CA 1.764 53.636 52.037 -0.275 0.000 0.628 203 A CB -0.578 18.186 19.000 -0.393 0.000 0.814 203 A HN 0.459 nan 8.150 nan 0.000 0.444 204 E N 0.001 120.165 120.200 -0.059 0.000 2.038 204 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 204 E C 1.898 178.477 176.600 -0.035 0.000 1.000 204 E CA 1.575 57.959 56.400 -0.026 0.000 0.803 204 E CB -0.114 29.578 29.700 -0.014 0.000 0.750 204 E HN 0.602 nan 8.360 nan 0.000 0.448 205 K N -0.660 119.710 120.400 -0.049 0.000 2.280 205 K HA -0.083 4.236 4.320 -0.001 0.000 0.202 205 K C 1.865 178.437 176.600 -0.047 0.000 1.047 205 K CA 1.230 57.491 56.287 -0.043 0.000 0.942 205 K CB -0.019 32.453 32.500 -0.047 0.000 0.739 205 K HN 0.032 nan 8.250 nan 0.000 0.457 206 T N -0.885 113.630 114.554 -0.065 0.000 3.107 206 T HA 0.115 4.465 4.350 -0.001 0.000 0.249 206 T C 0.737 175.415 174.700 -0.037 0.000 1.096 206 T CA 0.757 62.820 62.100 -0.061 0.000 1.012 206 T CB 0.251 69.060 68.868 -0.099 0.000 0.977 206 T HN 0.513 nan 8.240 nan 0.000 0.527 207 G N 1.770 110.555 108.800 -0.026 0.000 2.140 207 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.211 207 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.211 207 G C 0.350 175.255 174.900 0.009 0.000 1.013 207 G CA 0.257 45.354 45.100 -0.006 0.000 0.705 207 G HN 0.510 nan 8.290 nan 0.000 0.508 208 N N -1.016 117.690 118.700 0.010 0.000 2.036 208 N HA 0.219 4.958 4.740 -0.001 0.000 0.228 208 N C 1.626 177.189 175.510 0.089 0.000 1.368 208 N CA 0.610 53.682 53.050 0.038 0.000 0.846 208 N CB -0.109 38.379 38.487 0.001 0.000 1.145 208 N HN 0.293 nan 8.380 nan 0.000 0.502 209 M N 0.184 119.829 119.600 0.076 0.000 2.067 209 M HA -0.085 4.395 4.480 -0.001 0.000 0.260 209 M C 1.700 178.098 176.300 0.165 0.000 1.069 209 M CA 1.617 56.997 55.300 0.132 0.000 1.117 209 M CB 0.078 32.725 32.600 0.078 0.000 1.334 209 M HN 0.138 nan 8.290 nan 0.000 0.407 210 R N -0.353 120.206 120.500 0.098 0.000 2.075 210 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 210 R C 2.185 178.535 176.300 0.083 0.000 1.126 210 R CA 1.703 57.847 56.100 0.073 0.000 0.963 210 R CB -0.500 29.828 30.300 0.047 0.000 0.858 210 R HN 0.559 nan 8.270 nan 0.000 0.435 211 E N 0.356 120.619 120.200 0.103 0.000 2.058 211 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 211 E C 1.722 178.415 176.600 0.154 0.000 0.997 211 E CA 1.271 57.739 56.400 0.112 0.000 0.801 211 E CB -0.125 29.642 29.700 0.112 0.000 0.746 211 E HN 0.278 nan 8.360 nan 0.000 0.450 212 F N 1.103 121.074 119.950 0.035 0.000 2.102 212 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 212 F C 2.091 177.914 175.800 0.037 0.000 1.105 212 F CA 1.456 59.480 58.000 0.039 0.000 1.239 212 F CB -0.066 38.948 39.000 0.023 0.000 0.991 212 F HN 0.000 nan 8.300 nan 0.000 0.474 213 I N 0.598 121.127 120.570 -0.070 0.000 2.208 213 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 213 I C 1.196 177.232 176.117 -0.134 0.000 1.097 213 I CA 1.399 62.595 61.300 -0.173 0.000 1.363 213 I CB -0.568 37.407 38.000 -0.042 0.000 1.051 213 I HN 0.253 nan 8.210 nan 0.000 0.413 214 N N 0.453 119.124 118.700 -0.049 0.000 2.280 214 N HA 0.008 4.748 4.740 -0.001 0.000 0.192 214 N C 0.548 176.064 175.510 0.011 0.000 1.109 214 N CA 0.110 53.149 53.050 -0.017 0.000 0.855 214 N CB 0.243 38.733 38.487 0.005 0.000 0.974 214 N HN 0.081 nan 8.380 nan 0.000 0.482 215 S N 2.937 118.643 115.700 0.011 0.000 2.525 215 S HA 0.123 4.592 4.470 -0.001 0.000 0.285 215 S C -2.361 172.300 174.600 0.101 0.000 1.283 215 S CA -0.858 57.379 58.200 0.063 0.000 1.072 215 S CB 0.470 63.721 63.200 0.084 0.000 0.867 215 S HN 0.095 nan 8.310 nan 0.000 0.492 216 P HA 0.444 nan 4.420 nan 0.000 0.287 216 P C -0.926 176.478 177.300 0.173 0.000 1.270 216 P CA -0.644 62.501 63.100 0.074 0.000 0.844 216 P CB 0.731 32.439 31.700 0.014 0.000 1.068 217 F N -0.057 119.924 119.950 0.052 0.000 2.631 217 F HA 0.847 5.374 4.527 -0.001 0.000 0.328 217 F C -0.290 175.552 175.800 0.069 0.000 1.067 217 F CA -1.430 56.606 58.000 0.060 0.000 0.969 217 F CB 1.732 40.767 39.000 0.058 0.000 1.332 217 F HN 0.368 nan 8.300 nan 0.000 0.490 218 R N 0.316 120.977 120.500 0.268 0.000 2.771 218 R HA 0.730 5.070 4.340 -0.001 0.000 0.274 218 R C -2.034 174.417 176.300 0.252 0.000 0.987 218 R CA -0.763 55.431 56.100 0.157 0.000 0.908 218 R CB 2.280 32.621 30.300 0.069 0.000 1.213 218 R HN 0.813 nan 8.270 nan 0.000 0.468 219 D N 0.705 121.235 120.400 0.216 0.000 2.801 219 D HA 0.047 4.686 4.640 -0.001 0.000 0.277 219 D C 0.399 176.748 176.300 0.081 0.000 1.125 219 D CA -0.889 53.226 54.000 0.193 0.000 1.102 219 D CB 0.438 41.418 40.800 0.300 0.000 1.400 219 D HN 0.210 nan 8.370 nan 0.000 0.601 220 V N -0.545 119.351 119.914 -0.030 0.000 3.078 220 V HA -0.139 3.980 4.120 -0.001 0.000 0.265 220 V C 0.741 176.676 176.094 -0.266 0.000 1.122 220 V CA 1.481 63.697 62.300 -0.140 0.000 1.141 220 V CB -0.951 30.675 31.823 -0.328 0.000 0.735 220 V HN 0.484 nan 8.190 nan 0.000 0.498 221 Y N -1.373 118.917 120.300 -0.017 0.000 2.314 221 Y HA 0.304 4.853 4.550 -0.001 0.000 0.294 221 Y C 0.593 176.071 175.900 -0.704 0.000 1.139 221 Y CA 0.044 57.960 58.100 -0.307 0.000 1.162 221 Y CB -0.040 38.258 38.460 -0.270 0.000 1.121 221 Y HN 0.274 nan 8.280 nan 0.000 0.529 222 Y N 0.134 120.483 120.300 0.083 0.000 2.576 222 Y HA 0.549 5.098 4.550 -0.001 0.000 0.346 222 Y C -0.162 175.663 175.900 -0.125 0.000 1.018 222 Y CA -1.954 56.085 58.100 -0.101 0.000 1.050 222 Y CB 1.409 39.806 38.460 -0.103 0.000 1.280 222 Y HN -0.210 nan 8.280 nan 0.000 0.474 223 R N -0.274 120.217 120.500 -0.015 0.000 2.854 223 R HA 0.769 5.109 4.340 -0.001 0.000 0.271 223 R C 0.310 176.546 176.300 -0.107 0.000 0.996 223 R CA -0.597 55.461 56.100 -0.069 0.000 0.961 223 R CB 1.694 31.942 30.300 -0.086 0.000 1.182 223 R HN 0.997 nan 8.270 nan 0.000 0.479 224 G N 0.344 109.067 108.800 -0.129 0.000 2.159 224 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.256 224 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.256 224 G C -0.180 174.618 174.900 -0.170 0.000 0.977 224 G CA 0.244 45.278 45.100 -0.110 0.000 0.652 224 G HN 0.631 nan 8.290 nan 0.000 0.531 225 Q N 0.473 120.028 119.800 -0.407 0.000 2.454 225 Q HA 0.533 4.873 4.340 -0.001 0.000 0.247 225 Q C 0.678 176.448 176.000 -0.382 0.000 1.028 225 Q CA 0.879 56.340 55.803 -0.571 0.000 0.910 225 Q CB 0.846 28.867 28.738 -1.195 0.000 1.276 225 Q HN 0.660 nan 8.270 nan 0.000 0.489 226 T N -3.328 111.270 114.554 0.074 0.000 2.864 226 T HA 0.550 4.900 4.350 -0.001 0.000 0.299 226 T C 0.659 175.483 174.700 0.208 0.000 1.166 226 T CA -0.360 61.820 62.100 0.133 0.000 1.007 226 T CB 1.281 70.168 68.868 0.032 0.000 1.219 226 T HN 0.549 nan 8.240 nan 0.000 0.506 227 A N 0.755 123.655 122.820 0.134 0.000 1.954 227 A HA -0.121 4.198 4.320 -0.001 0.000 0.222 227 A C 2.133 179.714 177.584 -0.005 0.000 1.199 227 A CA 2.324 54.380 52.037 0.030 0.000 0.657 227 A CB -1.195 17.746 19.000 -0.099 0.000 0.823 227 A HN 0.973 nan 8.150 nan 0.000 0.463 228 L N -0.760 120.421 121.223 -0.068 0.000 2.046 228 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 228 L C 2.232 179.026 176.870 -0.126 0.000 1.077 228 L CA 2.666 57.432 54.840 -0.124 0.000 0.747 228 L CB -0.949 40.987 42.059 -0.205 0.000 0.896 228 L HN 0.593 nan 8.230 nan 0.000 0.432 229 H N -0.985 118.060 119.070 -0.043 0.000 2.353 229 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 229 H C 2.225 177.507 175.328 -0.076 0.000 1.090 229 H CA 2.057 58.050 56.048 -0.093 0.000 1.327 229 H CB -0.130 29.563 29.762 -0.115 0.000 1.383 229 H HN 0.358 nan 8.280 nan 0.000 0.508 230 I N 0.321 120.966 120.570 0.125 0.000 2.202 230 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 230 I C 2.733 178.869 176.117 0.032 0.000 1.091 230 I CA 0.878 62.228 61.300 0.082 0.000 1.368 230 I CB -0.450 37.607 38.000 0.095 0.000 1.058 230 I HN 0.304 nan 8.210 nan 0.000 0.410 231 A N 1.097 123.930 122.820 0.021 0.000 1.986 231 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 231 A C 2.290 179.886 177.584 0.021 0.000 1.171 231 A CA 1.675 53.734 52.037 0.037 0.000 0.640 231 A CB -0.803 18.222 19.000 0.043 0.000 0.811 231 A HN 0.420 nan 8.150 nan 0.000 0.451 232 I N -1.113 119.449 120.570 -0.012 0.000 2.235 232 I HA -0.158 4.011 4.170 -0.001 0.000 0.241 232 I C 2.605 178.696 176.117 -0.044 0.000 1.085 232 I CA 1.350 62.629 61.300 -0.034 0.000 1.378 232 I CB -0.303 37.658 38.000 -0.066 0.000 1.076 232 I HN 0.367 nan 8.210 nan 0.000 0.415 233 E N 1.381 121.547 120.200 -0.058 0.000 2.110 233 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 233 E C 1.883 178.473 176.600 -0.017 0.000 0.988 233 E CA 1.083 57.449 56.400 -0.056 0.000 0.804 233 E CB 0.086 29.749 29.700 -0.062 0.000 0.745 233 E HN 0.241 nan 8.360 nan 0.000 0.458 234 R N 0.635 121.136 120.500 0.002 0.000 2.323 234 R HA 0.082 4.422 4.340 -0.001 0.000 0.198 234 R C 0.260 176.570 176.300 0.016 0.000 0.988 234 R CA 0.098 56.207 56.100 0.015 0.000 1.041 234 R CB -0.579 29.741 30.300 0.032 0.000 0.926 234 R HN 0.234 nan 8.270 nan 0.000 0.476 235 R N -1.178 119.324 120.500 0.003 0.000 3.336 235 R HA -0.171 4.168 4.340 -0.001 0.000 0.260 235 R C -0.453 175.855 176.300 0.013 0.000 1.032 235 R CA 0.786 56.885 56.100 -0.002 0.000 0.693 235 R CB -2.791 27.502 30.300 -0.013 0.000 1.134 235 R HN 0.183 nan 8.270 nan 0.000 0.433 236 C N 0.688 120.007 119.300 0.031 0.000 2.621 236 C HA 0.221 4.680 4.460 -0.001 0.000 0.272 236 C C 1.889 176.888 174.990 0.015 0.000 1.119 236 C CA -0.796 58.250 59.018 0.046 0.000 1.593 236 C CB 0.250 28.076 27.740 0.144 0.000 1.749 236 C HN 0.641 nan 8.230 nan 0.000 0.420 237 K N 1.819 122.203 120.400 -0.026 0.000 2.113 237 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 237 K C 2.142 178.641 176.600 -0.169 0.000 1.047 237 K CA 1.910 58.141 56.287 -0.093 0.000 0.928 237 K CB -0.367 32.086 32.500 -0.077 0.000 0.716 237 K HN 0.925 nan 8.250 nan 0.000 0.446 238 H N -0.536 118.387 119.070 -0.246 0.000 2.319 238 H HA -0.195 4.360 4.556 -0.001 0.000 0.299 238 H C 1.431 176.572 175.328 -0.312 0.000 1.092 238 H CA 2.209 58.056 56.048 -0.336 0.000 1.302 238 H CB -0.192 29.299 29.762 -0.451 0.000 1.373 238 H HN 0.411 nan 8.280 nan 0.000 0.497 239 Y N -0.293 119.922 120.300 -0.142 0.000 2.420 239 Y HA -0.086 4.464 4.550 -0.001 0.000 0.292 239 Y C 2.928 178.724 175.900 -0.173 0.000 1.119 239 Y CA 0.330 58.325 58.100 -0.175 0.000 1.229 239 Y CB 0.275 38.716 38.460 -0.032 0.000 1.026 239 Y HN -0.001 nan 8.280 nan 0.000 0.554 240 V N 0.492 120.387 119.914 -0.032 0.000 2.233 240 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 240 V C 1.985 177.978 176.094 -0.168 0.000 1.050 240 V CA 2.116 64.366 62.300 -0.084 0.000 1.010 240 V CB -0.555 31.208 31.823 -0.100 0.000 0.637 240 V HN 0.430 nan 8.190 nan 0.000 0.444 241 E N -0.261 119.692 120.200 -0.412 0.000 2.033 241 E HA -0.308 4.042 4.350 -0.001 0.000 0.199 241 E C 2.178 178.676 176.600 -0.170 0.000 1.011 241 E CA 1.769 57.886 56.400 -0.472 0.000 0.815 241 E CB -0.390 28.962 29.700 -0.580 0.000 0.755 241 E HN 0.372 nan 8.360 nan 0.000 0.451 242 L N 1.063 122.152 121.223 -0.224 0.000 2.013 242 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 242 L C 2.245 179.072 176.870 -0.072 0.000 1.073 242 L CA 1.652 56.405 54.840 -0.145 0.000 0.753 242 L CB -0.379 41.604 42.059 -0.127 0.000 0.890 242 L HN 0.130 nan 8.230 nan 0.000 0.432 243 L N -2.200 118.997 121.223 -0.043 0.000 2.093 243 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 243 L C 2.358 179.211 176.870 -0.029 0.000 1.085 243 L CA 0.784 55.605 54.840 -0.031 0.000 0.755 243 L CB -0.578 41.462 42.059 -0.033 0.000 0.904 243 L HN 0.102 nan 8.230 nan 0.000 0.435 244 V N -0.157 119.760 119.914 0.005 0.000 2.307 244 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 244 V C 2.343 178.414 176.094 -0.038 0.000 1.045 244 V CA 1.762 64.085 62.300 0.039 0.000 1.024 244 V CB -0.503 31.437 31.823 0.195 0.000 0.651 244 V HN 0.445 nan 8.190 nan 0.000 0.449 245 E N -0.001 120.122 120.200 -0.128 0.000 2.130 245 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 245 E C 1.896 178.329 176.600 -0.280 0.000 0.998 245 E CA 1.258 57.381 56.400 -0.463 0.000 0.806 245 E CB -0.125 29.336 29.700 -0.399 0.000 0.738 245 E HN 0.546 nan 8.360 nan 0.000 0.459 246 K N -1.075 119.246 120.400 -0.131 0.000 2.387 246 K HA 0.127 4.446 4.320 -0.001 0.000 0.198 246 K C 0.505 177.087 176.600 -0.030 0.000 1.022 246 K CA 0.473 56.721 56.287 -0.066 0.000 1.128 246 K CB 1.288 33.769 32.500 -0.032 0.000 0.853 246 K HN 0.219 nan 8.250 nan 0.000 0.523 247 G N 1.214 109.993 108.800 -0.034 0.000 2.141 247 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.164 247 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.164 247 G C 0.059 174.952 174.900 -0.012 0.000 1.009 247 G CA -0.218 44.876 45.100 -0.011 0.000 0.677 247 G HN 0.351 nan 8.290 nan 0.000 0.508 248 A N 0.188 122.993 122.820 -0.026 0.000 2.498 248 A HA 0.479 4.798 4.320 -0.001 0.000 0.239 248 A C 0.495 178.049 177.584 -0.050 0.000 1.068 248 A CA 0.668 52.680 52.037 -0.041 0.000 0.766 248 A CB 0.373 19.340 19.000 -0.055 0.000 1.003 248 A HN 0.544 nan 8.150 nan 0.000 0.497 249 D N 2.114 122.481 120.400 -0.055 0.000 2.338 249 D HA 0.184 4.824 4.640 -0.001 0.000 0.255 249 D C 1.191 177.419 176.300 -0.119 0.000 1.237 249 D CA 0.220 54.186 54.000 -0.057 0.000 0.883 249 D CB 0.782 41.571 40.800 -0.017 0.000 1.087 249 D HN 0.393 nan 8.370 nan 0.000 0.485 250 V N 2.482 122.276 119.914 -0.200 0.000 3.510 250 V HA 0.050 4.170 4.120 -0.001 0.000 0.270 250 V C 0.677 176.546 176.094 -0.376 0.000 1.201 250 V CA 0.876 62.992 62.300 -0.307 0.000 1.166 250 V CB -0.613 30.996 31.823 -0.357 0.000 0.825 250 V HN 0.548 nan 8.190 nan 0.000 0.484 251 H N 0.574 119.633 119.070 -0.020 0.000 2.662 251 H HA 0.615 5.171 4.556 -0.001 0.000 0.268 251 H C 1.062 176.398 175.328 0.014 0.000 1.152 251 H CA 0.063 56.111 56.048 0.001 0.000 1.072 251 H CB 0.429 30.194 29.762 0.005 0.000 1.660 251 H HN 0.551 nan 8.280 nan 0.000 0.584 252 A N 1.544 124.405 122.820 0.069 0.000 2.546 252 A HA 0.109 4.428 4.320 -0.001 0.000 0.243 252 A C 0.366 178.082 177.584 0.220 0.000 1.063 252 A CA 0.123 52.219 52.037 0.099 0.000 0.757 252 A CB 0.220 19.244 19.000 0.040 0.000 0.991 252 A HN 0.393 nan 8.150 nan 0.000 0.503 253 Q N 1.059 120.953 119.800 0.156 0.000 2.314 253 Q HA 0.503 4.842 4.340 -0.001 0.000 0.259 253 Q C -0.230 175.766 176.000 -0.007 0.000 0.951 253 Q CA -0.376 55.488 55.803 0.101 0.000 0.909 253 Q CB 1.854 30.617 28.738 0.041 0.000 1.236 253 Q HN 0.830 nan 8.270 nan 0.000 0.444 254 A N 4.472 127.190 122.820 -0.170 0.000 2.506 254 A HA 0.294 4.613 4.320 -0.001 0.000 0.320 254 A C -0.332 177.137 177.584 -0.193 0.000 1.424 254 A CA -0.510 51.325 52.037 -0.337 0.000 1.044 254 A CB 0.087 18.656 19.000 -0.719 0.000 1.140 254 A HN 0.645 nan 8.150 nan 0.000 0.538 255 R N 2.265 122.715 120.500 -0.084 0.000 2.349 255 R HA 0.469 4.808 4.340 -0.001 0.000 0.299 255 R C 0.613 176.837 176.300 -0.127 0.000 1.027 255 R CA -0.232 55.824 56.100 -0.074 0.000 0.958 255 R CB 1.308 31.553 30.300 -0.091 0.000 1.047 255 R HN 0.658 nan 8.270 nan 0.000 0.468 256 G N 1.415 110.010 108.800 -0.342 0.000 2.527 256 G HA2 0.039 3.998 3.960 -0.001 0.000 0.248 256 G HA3 0.039 3.998 3.960 -0.001 0.000 0.248 256 G C 0.603 175.106 174.900 -0.661 0.000 1.231 256 G CA -0.545 43.970 45.100 -0.975 0.000 0.838 256 G HN 0.525 nan 8.290 nan 0.000 0.570 257 R N 0.712 120.839 120.500 -0.621 0.000 2.087 257 R HA 0.149 4.488 4.340 -0.001 0.000 0.216 257 R C 0.034 175.901 176.300 -0.721 0.000 1.114 257 R CA 0.753 56.484 56.100 -0.614 0.000 1.002 257 R CB -0.078 29.852 30.300 -0.617 0.000 0.903 257 R HN 0.506 nan 8.270 nan 0.000 0.445 268 F N 4.208 124.293 119.950 0.225 0.000 2.350 268 F HA 0.437 4.964 4.527 -0.001 0.000 0.365 268 F C -1.072 174.988 175.800 0.432 0.000 1.122 268 F CA -1.753 56.397 58.000 0.250 0.000 1.139 268 F CB -0.034 39.121 39.000 0.259 0.000 1.220 268 F HN 0.576 nan 8.300 nan 0.000 0.499 269 Y N 8.280 128.565 120.300 -0.024 0.000 2.365 269 Y HA 0.331 4.880 4.550 -0.001 0.000 0.340 269 Y C -0.400 175.337 175.900 -0.271 0.000 1.016 269 Y CA -0.615 57.370 58.100 -0.192 0.000 1.196 269 Y CB 0.441 38.815 38.460 -0.144 0.000 1.167 269 Y HN 0.561 nan 8.280 nan 0.000 0.509 270 F N 2.994 122.402 119.950 -0.903 0.000 2.791 270 F HA 0.523 5.049 4.527 -0.001 0.000 0.316 270 F C 0.880 176.268 175.800 -0.686 0.000 1.134 270 F CA -0.583 56.981 58.000 -0.727 0.000 1.222 270 F CB 0.381 38.962 39.000 -0.698 0.000 1.034 270 F HN 0.644 nan 8.300 nan 0.000 0.516 271 G N 0.512 108.486 108.800 -1.376 0.000 2.136 271 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.242 271 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.242 271 G C 0.395 175.078 174.900 -0.361 0.000 0.989 271 G CA 0.484 45.169 45.100 -0.692 0.000 0.682 271 G HN 0.509 nan 8.290 nan 0.000 0.522 272 E N -2.384 117.435 120.200 -0.635 0.000 5.003 272 E HA -0.282 4.068 4.350 -0.001 0.000 0.166 272 E C 1.018 177.678 176.600 0.100 0.000 1.244 272 E CA 1.792 57.989 56.400 -0.339 0.000 2.281 272 E CB -1.053 28.577 29.700 -0.117 0.000 1.825 272 E HN 0.653 nan 8.360 nan 0.000 0.420 273 L N 1.037 122.361 121.223 0.168 0.000 2.399 273 L HA 0.177 4.516 4.340 -0.001 0.000 0.266 273 L C -1.609 175.415 176.870 0.258 0.000 1.114 273 L CA -1.653 53.328 54.840 0.236 0.000 0.804 273 L CB 0.282 42.435 42.059 0.157 0.000 1.146 273 L HN -0.113 nan 8.230 nan 0.000 0.451 274 P HA -0.190 nan 4.420 nan 0.000 0.216 274 P C 1.479 178.798 177.300 0.031 0.000 1.150 274 P CA 0.867 63.976 63.100 0.016 0.000 0.837 274 P CB 0.232 31.847 31.700 -0.142 0.000 0.786 275 L N -0.829 120.423 121.223 0.048 0.000 2.093 275 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 275 L C 2.103 179.008 176.870 0.058 0.000 1.085 275 L CA 1.938 56.806 54.840 0.047 0.000 0.755 275 L CB -1.302 40.791 42.059 0.056 0.000 0.904 275 L HN -0.145 nan 8.230 nan 0.000 0.435 276 S N -0.548 115.204 115.700 0.088 0.000 2.383 276 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 276 S C 1.794 176.463 174.600 0.114 0.000 1.026 276 S CA 1.370 59.628 58.200 0.097 0.000 0.981 276 S CB -0.488 62.764 63.200 0.087 0.000 0.818 276 S HN 0.448 nan 8.310 nan 0.000 0.472 277 L N 2.080 123.363 121.223 0.099 0.000 2.017 277 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 277 L C 2.351 179.174 176.870 -0.078 0.000 1.073 277 L CA 1.928 56.679 54.840 -0.148 0.000 0.745 277 L CB -1.013 40.770 42.059 -0.460 0.000 0.894 277 L HN 0.237 nan 8.230 nan 0.000 0.432 278 A N -0.463 122.339 122.820 -0.030 0.000 1.902 278 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 278 A C 2.439 180.037 177.584 0.022 0.000 1.181 278 A CA 1.926 53.956 52.037 -0.011 0.000 0.623 278 A CB -1.196 17.807 19.000 0.005 0.000 0.818 278 A HN 0.600 nan 8.150 nan 0.000 0.443 279 A N -1.291 121.561 122.820 0.054 0.000 1.898 279 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 279 A C 2.230 179.943 177.584 0.215 0.000 1.181 279 A CA 1.606 53.705 52.037 0.103 0.000 0.620 279 A CB -1.145 17.904 19.000 0.081 0.000 0.819 279 A HN 0.589 nan 8.150 nan 0.000 0.442 280 C N -0.354 119.069 119.300 0.205 0.000 2.448 280 C HA 0.021 4.480 4.460 -0.001 0.000 0.280 280 C C 2.474 177.687 174.990 0.371 0.000 1.398 280 C CA 1.412 60.628 59.018 0.331 0.000 1.774 280 C CB -1.151 26.758 27.740 0.281 0.000 1.888 280 C HN 0.763 nan 8.230 nan 0.000 0.519 281 T N -2.778 111.870 114.554 0.156 0.000 3.134 281 T HA 0.156 4.505 4.350 -0.001 0.000 0.260 281 T C 0.381 174.958 174.700 -0.205 0.000 1.027 281 T CA 0.042 62.143 62.100 0.002 0.000 0.913 281 T CB -0.687 68.181 68.868 -0.000 0.000 1.046 281 T HN 0.638 nan 8.240 nan 0.000 0.553 282 N N 1.521 120.102 118.700 -0.198 0.000 2.753 282 N HA -0.161 4.579 4.740 -0.001 0.000 0.252 282 N C -0.963 174.437 175.510 -0.184 0.000 1.071 282 N CA 0.175 53.030 53.050 -0.326 0.000 0.690 282 N CB -0.631 37.298 38.487 -0.930 0.000 0.906 282 N HN 0.678 nan 8.380 nan 0.000 0.552 283 Q N -0.140 119.606 119.800 -0.090 0.000 2.965 283 Q HA 0.204 4.543 4.340 -0.001 0.000 0.288 283 Q C -1.726 174.235 176.000 -0.064 0.000 0.974 283 Q CA -1.528 54.230 55.803 -0.075 0.000 0.849 283 Q CB 1.329 30.043 28.738 -0.040 0.000 1.280 283 Q HN 0.350 nan 8.270 nan 0.000 0.441 284 P HA -0.232 nan 4.420 nan 0.000 0.216 284 P C 0.758 178.051 177.300 -0.011 0.000 1.150 284 P CA 1.482 64.501 63.100 -0.136 0.000 0.843 284 P CB 0.221 31.823 31.700 -0.162 0.000 0.787 285 H N -0.550 118.611 119.070 0.151 0.000 2.421 285 H HA 0.028 4.583 4.556 -0.001 0.000 0.298 285 H C 2.264 177.695 175.328 0.172 0.000 1.087 285 H CA 0.778 56.946 56.048 0.201 0.000 1.330 285 H CB -0.741 29.088 29.762 0.112 0.000 1.388 285 H HN 0.237 nan 8.280 nan 0.000 0.526 286 I N -0.149 120.540 120.570 0.199 0.000 2.584 286 I HA -0.149 4.021 4.170 -0.001 0.000 0.255 286 I C 2.258 178.462 176.117 0.146 0.000 1.145 286 I CA 0.291 61.688 61.300 0.163 0.000 1.462 286 I CB 0.059 38.105 38.000 0.078 0.000 1.102 286 I HN -0.005 nan 8.210 nan 0.000 0.433 287 V N 0.696 120.643 119.914 0.056 0.000 2.343 287 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 287 V C 2.500 178.589 176.094 -0.007 0.000 1.051 287 V CA 1.808 64.099 62.300 -0.015 0.000 1.036 287 V CB -0.907 30.848 31.823 -0.113 0.000 0.654 287 V HN 0.429 nan 8.190 nan 0.000 0.451 288 H N -1.428 117.708 119.070 0.110 0.000 2.321 288 H HA -0.197 4.358 4.556 -0.001 0.000 0.300 288 H C 2.203 177.590 175.328 0.098 0.000 1.087 288 H CA 2.338 58.448 56.048 0.102 0.000 1.319 288 H CB -0.475 29.368 29.762 0.134 0.000 1.379 288 H HN 0.568 nan 8.280 nan 0.000 0.501 289 Y N 1.389 121.788 120.300 0.165 0.000 2.165 289 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 289 Y C 2.505 178.441 175.900 0.060 0.000 1.155 289 Y CA 1.162 59.318 58.100 0.094 0.000 1.164 289 Y CB -0.536 37.967 38.460 0.073 0.000 0.978 289 Y HN 0.016 nan 8.280 nan 0.000 0.513 290 L N -0.533 120.735 121.223 0.074 0.000 2.217 290 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 290 L C 2.270 179.099 176.870 -0.068 0.000 1.107 290 L CA 1.729 56.560 54.840 -0.014 0.000 0.783 290 L CB -0.607 41.485 42.059 0.055 0.000 0.919 290 L HN 0.392 nan 8.230 nan 0.000 0.442 291 T N -5.247 109.290 114.554 -0.028 0.000 3.037 291 T HA 0.065 4.414 4.350 -0.001 0.000 0.251 291 T C 1.401 176.073 174.700 -0.047 0.000 1.079 291 T CA 0.174 62.269 62.100 -0.008 0.000 1.067 291 T CB 0.266 69.155 68.868 0.035 0.000 0.948 291 T HN 0.278 nan 8.240 nan 0.000 0.496 292 E N 1.304 121.451 120.200 -0.087 0.000 2.434 292 E HA 0.171 4.521 4.350 -0.001 0.000 0.207 292 E C 0.366 176.858 176.600 -0.180 0.000 0.929 292 E CA -0.311 56.034 56.400 -0.093 0.000 1.001 292 E CB 0.222 29.913 29.700 -0.016 0.000 1.016 292 E HN 0.741 nan 8.360 nan 0.000 0.502 293 N N -0.308 118.180 118.700 -0.354 0.000 2.307 293 N HA -0.002 4.738 4.740 -0.001 0.000 0.230 293 N C 0.838 176.186 175.510 -0.269 0.000 1.297 293 N CA 0.607 53.410 53.050 -0.411 0.000 0.884 293 N CB 0.566 38.528 38.487 -0.875 0.000 1.115 293 N HN -0.037 nan 8.380 nan 0.000 0.436 294 G N -1.731 106.884 108.800 -0.308 0.000 3.434 294 G HA2 0.032 3.992 3.960 -0.001 0.000 0.258 294 G HA3 0.032 3.992 3.960 -0.001 0.000 0.258 294 G C 0.335 174.997 174.900 -0.396 0.000 1.128 294 G CA -0.131 44.778 45.100 -0.319 0.000 0.792 294 G HN 0.658 nan 8.290 nan 0.000 0.539 295 H N -0.059 118.969 119.070 -0.070 0.000 2.336 295 H HA 0.315 4.871 4.556 -0.001 0.000 0.307 295 H C 0.167 175.470 175.328 -0.042 0.000 1.056 295 H CA 0.438 56.464 56.048 -0.037 0.000 1.471 295 H CB 0.765 30.520 29.762 -0.011 0.000 1.502 295 H HN 0.147 nan 8.280 nan 0.000 0.630 296 K N 0.850 121.297 120.400 0.078 0.000 2.535 296 K HA 0.258 4.578 4.320 -0.001 0.000 0.251 296 K C -1.246 175.323 176.600 -0.051 0.000 0.942 296 K CA -0.291 56.002 56.287 0.009 0.000 0.798 296 K CB 2.472 34.977 32.500 0.008 0.000 1.267 296 K HN 0.130 nan 8.250 nan 0.000 0.434 297 Q N 1.365 121.140 119.800 -0.042 0.000 2.309 297 Q HA 0.517 4.857 4.340 -0.001 0.000 0.264 297 Q C -0.864 175.113 176.000 -0.038 0.000 1.008 297 Q CA -0.985 54.787 55.803 -0.051 0.000 0.853 297 Q CB 2.078 30.805 28.738 -0.018 0.000 1.314 297 Q HN 0.659 nan 8.270 nan 0.000 0.448 298 A N 2.227 125.010 122.820 -0.062 0.000 2.451 298 A HA 0.053 4.372 4.320 -0.001 0.000 0.266 298 A C -0.307 177.373 177.584 0.160 0.000 1.119 298 A CA -0.273 51.740 52.037 -0.039 0.000 0.786 298 A CB 0.036 19.014 19.000 -0.037 0.000 1.061 298 A HN 0.647 nan 8.150 nan 0.000 0.503 299 D N 2.756 123.360 120.400 0.341 0.000 2.358 299 D HA 0.161 4.801 4.640 -0.001 0.000 0.258 299 D C 1.099 177.476 176.300 0.129 0.000 1.223 299 D CA -0.382 53.755 54.000 0.229 0.000 0.886 299 D CB 0.621 41.487 40.800 0.109 0.000 1.120 299 D HN 0.402 nan 8.370 nan 0.000 0.482 300 L N 2.594 123.890 121.223 0.122 0.000 2.478 300 L HA 0.170 4.509 4.340 -0.001 0.000 0.223 300 L C 1.763 178.619 176.870 -0.023 0.000 1.140 300 L CA 0.778 55.660 54.840 0.070 0.000 0.842 300 L CB -0.380 41.746 42.059 0.111 0.000 0.953 300 L HN 0.210 nan 8.230 nan 0.000 0.452 301 R N -0.436 119.978 120.500 -0.143 0.000 2.275 301 R HA 0.148 4.488 4.340 -0.001 0.000 0.199 301 R C 0.453 176.681 176.300 -0.121 0.000 0.989 301 R CA -0.292 55.700 56.100 -0.181 0.000 1.016 301 R CB -0.178 29.906 30.300 -0.359 0.000 0.918 301 R HN 0.186 nan 8.270 nan 0.000 0.473 302 R N 2.214 122.657 120.500 -0.095 0.000 2.585 302 R HA 0.019 4.358 4.340 -0.001 0.000 0.275 302 R C -0.210 176.072 176.300 -0.029 0.000 1.018 302 R CA 0.807 56.853 56.100 -0.091 0.000 1.072 302 R CB 0.387 30.632 30.300 -0.092 0.000 0.953 302 R HN 0.258 nan 8.270 nan 0.000 0.419 303 Q N 1.370 121.149 119.800 -0.035 0.000 2.309 303 Q HA 0.152 4.491 4.340 -0.001 0.000 0.264 303 Q C -0.167 175.832 176.000 -0.002 0.000 1.008 303 Q CA -0.838 54.966 55.803 0.001 0.000 0.853 303 Q CB 1.951 30.685 28.738 -0.008 0.000 1.314 303 Q HN 0.583 nan 8.270 nan 0.000 0.448 304 D N -0.150 120.265 120.400 0.025 0.000 2.469 304 D HA -0.015 4.624 4.640 -0.001 0.000 0.278 304 D C 0.863 177.172 176.300 0.015 0.000 1.231 304 D CA -0.236 53.782 54.000 0.029 0.000 1.075 304 D CB 0.149 40.984 40.800 0.059 0.000 1.121 304 D HN 0.450 nan 8.370 nan 0.000 0.571 305 S N -1.628 114.083 115.700 0.019 0.000 2.555 305 S HA -0.056 4.414 4.470 -0.001 0.000 0.230 305 S C 1.392 175.983 174.600 -0.014 0.000 0.978 305 S CA 0.224 58.422 58.200 -0.004 0.000 0.934 305 S CB -0.376 62.818 63.200 -0.010 0.000 0.766 305 S HN 0.453 nan 8.310 nan 0.000 0.533 306 R N 0.157 120.656 120.500 -0.001 0.000 2.362 306 R HA 0.334 4.674 4.340 -0.001 0.000 0.227 306 R C 1.496 177.752 176.300 -0.072 0.000 0.905 306 R CA 0.435 56.509 56.100 -0.043 0.000 1.067 306 R CB 0.076 30.342 30.300 -0.057 0.000 1.078 306 R HN 0.504 nan 8.270 nan 0.000 0.516 307 G N 1.085 109.854 108.800 -0.052 0.000 2.155 307 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 307 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 307 G C -0.424 174.403 174.900 -0.121 0.000 0.983 307 G CA -0.011 45.043 45.100 -0.075 0.000 0.676 307 G HN 0.261 nan 8.290 nan 0.000 0.528 308 N N 1.611 120.267 118.700 -0.073 0.000 2.430 308 N HA 0.446 5.185 4.740 -0.001 0.000 0.265 308 N C 1.007 176.614 175.510 0.161 0.000 1.100 308 N CA 0.702 53.749 53.050 -0.006 0.000 0.961 308 N CB 1.173 39.750 38.487 0.150 0.000 1.075 308 N HN 0.594 nan 8.380 nan 0.000 0.478 309 T N -1.985 112.770 114.554 0.336 0.000 2.698 309 T HA 0.057 4.406 4.350 -0.001 0.000 0.295 309 T C 1.514 176.295 174.700 0.134 0.000 1.007 309 T CA -0.662 61.548 62.100 0.183 0.000 0.980 309 T CB 0.526 69.470 68.868 0.127 0.000 1.036 309 T HN 0.139 nan 8.240 nan 0.000 0.526 310 V N 0.859 120.806 119.914 0.055 0.000 2.469 310 V HA -0.104 4.015 4.120 -0.001 0.000 0.251 310 V C 2.359 178.458 176.094 0.008 0.000 1.064 310 V CA 1.699 64.019 62.300 0.033 0.000 1.066 310 V CB -1.073 30.756 31.823 0.010 0.000 0.667 310 V HN 0.794 nan 8.190 nan 0.000 0.461 311 L N -0.780 120.394 121.223 -0.082 0.000 2.046 311 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 311 L C 2.652 179.535 176.870 0.022 0.000 1.077 311 L CA 1.920 56.656 54.840 -0.172 0.000 0.747 311 L CB -1.079 40.737 42.059 -0.404 0.000 0.896 311 L HN 0.439 nan 8.230 nan 0.000 0.432 312 H N -0.241 118.885 119.070 0.093 0.000 2.389 312 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 312 H C 2.286 177.711 175.328 0.162 0.000 1.081 312 H CA 1.362 57.492 56.048 0.137 0.000 1.345 312 H CB 0.085 29.921 29.762 0.122 0.000 1.393 312 H HN 0.346 nan 8.280 nan 0.000 0.520 313 A N 1.017 123.988 122.820 0.251 0.000 1.930 313 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 313 A C 2.624 180.305 177.584 0.162 0.000 1.175 313 A CA 0.785 52.919 52.037 0.161 0.000 0.627 313 A CB -0.722 18.296 19.000 0.030 0.000 0.815 313 A HN 0.247 nan 8.150 nan 0.000 0.443 314 L N -0.624 120.692 121.223 0.154 0.000 2.141 314 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 314 L C 2.458 179.407 176.870 0.131 0.000 1.094 314 L CA 0.718 55.640 54.840 0.137 0.000 0.763 314 L CB -0.410 41.739 42.059 0.150 0.000 0.908 314 L HN 0.231 nan 8.230 nan 0.000 0.437 315 V N 0.031 120.052 119.914 0.178 0.000 2.295 315 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 315 V C 2.773 178.959 176.094 0.154 0.000 1.049 315 V CA 1.805 64.198 62.300 0.155 0.000 1.024 315 V CB -0.949 30.987 31.823 0.188 0.000 0.648 315 V HN 0.483 nan 8.190 nan 0.000 0.447 316 A N 1.073 124.019 122.820 0.209 0.000 1.883 316 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 316 A C 2.036 179.750 177.584 0.217 0.000 1.186 316 A CA 2.293 54.472 52.037 0.236 0.000 0.624 316 A CB -0.650 18.589 19.000 0.397 0.000 0.822 316 A HN 0.745 nan 8.150 nan 0.000 0.444 317 I N -2.408 118.295 120.570 0.222 0.000 3.564 317 I HA 0.396 4.565 4.170 -0.001 0.000 0.294 317 I C 1.040 177.229 176.117 0.119 0.000 1.289 317 I CA -0.017 61.425 61.300 0.237 0.000 1.325 317 I CB -0.636 37.573 38.000 0.349 0.000 1.039 317 I HN 0.168 nan 8.210 nan 0.000 0.474 318 A N 2.366 125.224 122.820 0.063 0.000 2.491 318 A HA 0.371 4.690 4.320 -0.001 0.000 0.261 318 A C -0.153 177.445 177.584 0.022 0.000 1.101 318 A CA 0.044 52.079 52.037 -0.003 0.000 0.772 318 A CB -0.543 18.449 19.000 -0.013 0.000 1.043 318 A HN 0.649 nan 8.150 nan 0.000 0.501 319 D N 0.587 120.992 120.400 0.008 0.000 2.414 319 D HA 0.288 4.928 4.640 -0.001 0.000 0.241 319 D C -0.345 175.953 176.300 -0.003 0.000 1.008 319 D CA -0.921 53.086 54.000 0.012 0.000 1.001 319 D CB 0.537 41.349 40.800 0.020 0.000 1.277 319 D HN 0.332 nan 8.370 nan 0.000 0.538 320 N N -1.203 117.498 118.700 0.001 0.000 2.376 320 N HA 0.153 4.892 4.740 -0.001 0.000 0.249 320 N C -0.516 174.995 175.510 0.000 0.000 1.140 320 N CA -0.323 52.726 53.050 -0.002 0.000 0.870 320 N CB 0.456 38.944 38.487 0.001 0.000 1.124 320 N HN 0.561 nan 8.380 nan 0.000 0.505 321 T N -2.485 112.071 114.554 0.004 0.000 2.913 321 T HA 0.256 4.605 4.350 -0.001 0.000 0.287 321 T C 1.485 176.192 174.700 0.012 0.000 1.008 321 T CA -0.731 61.376 62.100 0.011 0.000 1.067 321 T CB 1.628 70.508 68.868 0.020 0.000 0.996 321 T HN -0.045 nan 8.240 nan 0.000 0.513 322 R N 1.133 121.643 120.500 0.017 0.000 2.091 322 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 322 R C 2.099 178.417 176.300 0.029 0.000 1.136 322 R CA 1.674 57.785 56.100 0.017 0.000 0.959 322 R CB -0.719 29.592 30.300 0.019 0.000 0.856 322 R HN 0.772 nan 8.270 nan 0.000 0.437 323 E N 0.697 120.929 120.200 0.052 0.000 2.076 323 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 323 E C 1.707 178.410 176.600 0.171 0.000 0.979 323 E CA 0.806 57.264 56.400 0.096 0.000 0.807 323 E CB -0.279 29.475 29.700 0.090 0.000 0.761 323 E HN 0.229 nan 8.360 nan 0.000 0.454 324 N N -0.348 118.430 118.700 0.130 0.000 2.106 324 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 324 N C 1.749 177.141 175.510 -0.196 0.000 1.029 324 N CA 2.181 55.277 53.050 0.077 0.000 0.848 324 N CB -0.190 38.327 38.487 0.049 0.000 1.007 324 N HN 0.330 nan 8.380 nan 0.000 0.423 325 T N -1.509 112.977 114.554 -0.113 0.000 3.023 325 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 325 T C 1.928 176.534 174.700 -0.156 0.000 1.093 325 T CA 0.940 62.943 62.100 -0.162 0.000 1.129 325 T CB -0.058 68.753 68.868 -0.095 0.000 0.899 325 T HN 0.223 nan 8.240 nan 0.000 0.491 326 K N 0.963 121.327 120.400 -0.061 0.000 2.009 326 K HA -0.125 4.194 4.320 -0.001 0.000 0.210 326 K C 2.094 178.696 176.600 0.003 0.000 1.049 326 K CA 1.850 58.127 56.287 -0.018 0.000 0.929 326 K CB -0.466 32.061 32.500 0.044 0.000 0.714 326 K HN 0.580 nan 8.250 nan 0.000 0.440 327 F N -0.418 119.513 119.950 -0.031 0.000 2.234 327 F HA -0.012 4.514 4.527 -0.001 0.000 0.296 327 F C 1.604 177.393 175.800 -0.019 0.000 1.089 327 F CA 0.356 58.342 58.000 -0.023 0.000 1.343 327 F CB -0.502 38.491 39.000 -0.012 0.000 1.040 327 F HN -0.226 nan 8.300 nan 0.000 0.498 328 V N 0.675 120.095 119.914 -0.825 0.000 2.407 328 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 328 V C 2.475 178.424 176.094 -0.243 0.000 1.055 328 V CA 2.432 64.367 62.300 -0.608 0.000 1.049 328 V CB -0.970 30.499 31.823 -0.591 0.000 0.662 328 V HN 0.557 nan 8.190 nan 0.000 0.455 329 T N -0.866 113.509 114.554 -0.298 0.000 2.770 329 T HA -0.127 4.222 4.350 -0.001 0.000 0.263 329 T C 1.983 176.533 174.700 -0.251 0.000 1.039 329 T CA 1.246 63.071 62.100 -0.457 0.000 1.142 329 T CB -0.080 68.405 68.868 -0.639 0.000 0.868 329 T HN 0.437 nan 8.240 nan 0.000 0.435 330 K N 0.473 120.809 120.400 -0.107 0.000 2.009 330 K HA -0.116 4.204 4.320 -0.001 0.000 0.210 330 K C 2.281 178.918 176.600 0.061 0.000 1.049 330 K CA 1.505 57.799 56.287 0.012 0.000 0.929 330 K CB -0.292 32.240 32.500 0.053 0.000 0.714 330 K HN 0.180 nan 8.250 nan 0.000 0.440 331 M N 0.108 119.757 119.600 0.081 0.000 2.108 331 M HA -0.199 4.281 4.480 -0.001 0.000 0.261 331 M C 1.898 178.254 176.300 0.094 0.000 1.066 331 M CA 1.562 56.920 55.300 0.097 0.000 1.107 331 M CB -0.485 32.211 32.600 0.159 0.000 1.356 331 M HN 0.160 nan 8.290 nan 0.000 0.406 332 Y N 0.788 121.070 120.300 -0.030 0.000 2.128 332 Y HA -0.288 4.261 4.550 -0.001 0.000 0.284 332 Y C 1.864 177.778 175.900 0.023 0.000 1.154 332 Y CA 2.386 60.479 58.100 -0.013 0.000 1.149 332 Y CB -0.445 37.994 38.460 -0.034 0.000 0.976 332 Y HN 0.321 nan 8.280 nan 0.000 0.505 333 D N -0.116 120.457 120.400 0.287 0.000 2.144 333 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 333 D C 2.157 178.521 176.300 0.107 0.000 0.984 333 D CA 1.262 55.388 54.000 0.210 0.000 0.834 333 D CB -0.671 40.253 40.800 0.206 0.000 0.955 333 D HN 0.366 nan 8.370 nan 0.000 0.465 334 L N 0.418 121.686 121.223 0.075 0.000 2.012 334 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 334 L C 2.099 178.972 176.870 0.005 0.000 1.073 334 L CA 1.529 56.390 54.840 0.036 0.000 0.748 334 L CB -0.454 41.602 42.059 -0.006 0.000 0.891 334 L HN 0.017 nan 8.230 nan 0.000 0.431 335 L N -1.463 119.745 121.223 -0.025 0.000 2.141 335 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 335 L C 2.403 179.248 176.870 -0.041 0.000 1.094 335 L CA 0.827 55.637 54.840 -0.051 0.000 0.763 335 L CB -0.521 41.480 42.059 -0.097 0.000 0.908 335 L HN 0.279 nan 8.230 nan 0.000 0.437 336 L N -0.587 120.610 121.223 -0.043 0.000 2.093 336 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 336 L C 2.434 179.323 176.870 0.031 0.000 1.085 336 L CA 1.194 56.027 54.840 -0.010 0.000 0.755 336 L CB -0.295 41.777 42.059 0.021 0.000 0.904 336 L HN 0.226 nan 8.230 nan 0.000 0.435 337 I N -0.567 120.028 120.570 0.042 0.000 2.202 337 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 337 I C 2.521 178.663 176.117 0.043 0.000 1.091 337 I CA 0.943 62.273 61.300 0.048 0.000 1.368 337 I CB -0.242 37.795 38.000 0.061 0.000 1.058 337 I HN 0.162 nan 8.210 nan 0.000 0.410 338 K N 0.122 120.547 120.400 0.042 0.000 2.063 338 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 338 K C 2.233 178.856 176.600 0.039 0.000 1.048 338 K CA 1.410 57.719 56.287 0.038 0.000 0.928 338 K CB -1.143 31.379 32.500 0.037 0.000 0.713 338 K HN 0.401 nan 8.250 nan 0.000 0.442 339 C N 0.913 120.256 119.300 0.072 0.000 2.440 339 C HA 0.041 4.500 4.460 -0.001 0.000 0.278 339 C C 2.773 177.822 174.990 0.099 0.000 1.295 339 C CA 0.917 60.019 59.018 0.139 0.000 1.738 339 C CB -0.930 26.880 27.740 0.117 0.000 1.987 339 C HN 0.518 nan 8.230 nan 0.000 0.492 340 A N 0.384 123.238 122.820 0.057 0.000 1.902 340 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 340 A C 2.240 179.831 177.584 0.010 0.000 1.181 340 A CA 1.776 53.839 52.037 0.042 0.000 0.623 340 A CB -0.501 18.523 19.000 0.040 0.000 0.818 340 A HN 0.759 nan 8.150 nan 0.000 0.443 341 K N -0.538 119.856 120.400 -0.011 0.000 2.031 341 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 341 K C 1.880 178.398 176.600 -0.136 0.000 1.049 341 K CA 1.282 57.539 56.287 -0.051 0.000 0.939 341 K CB -0.311 32.167 32.500 -0.036 0.000 0.717 341 K HN 0.443 nan 8.250 nan 0.000 0.438 342 L N -0.514 120.575 121.223 -0.223 0.000 2.162 342 L HA 0.008 4.347 4.340 -0.001 0.000 0.205 342 L C 0.377 176.740 176.870 -0.846 0.000 1.086 342 L CA 0.763 55.253 54.840 -0.584 0.000 0.778 342 L CB 0.156 41.766 42.059 -0.749 0.000 0.928 342 L HN 0.044 nan 8.230 nan 0.000 0.446 343 F N -0.536 119.416 119.950 0.003 0.000 2.710 343 F HA 0.314 4.840 4.527 -0.001 0.000 0.345 343 F C -1.703 174.098 175.800 0.002 0.000 1.362 343 F CA -1.961 56.040 58.000 0.002 0.000 1.175 343 F CB 0.161 39.161 39.000 0.000 0.000 1.561 343 F HN -0.186 nan 8.300 nan 0.000 0.593 344 P HA -0.146 nan 4.420 nan 0.000 0.222 344 P C 0.629 177.974 177.300 0.074 0.000 1.147 344 P CA 1.424 64.565 63.100 0.068 0.000 0.790 344 P CB 0.458 32.177 31.700 0.032 0.000 0.780 345 D N -0.606 119.849 120.400 0.092 0.000 2.340 345 D HA 0.006 4.646 4.640 -0.001 0.000 0.220 345 D C 0.811 177.148 176.300 0.061 0.000 1.039 345 D CA 0.656 54.697 54.000 0.067 0.000 0.866 345 D CB 0.353 41.190 40.800 0.061 0.000 0.913 345 D HN 0.244 nan 8.370 nan 0.000 0.523 346 T N -0.689 113.914 114.554 0.082 0.000 2.855 346 T HA 0.209 4.558 4.350 -0.001 0.000 0.281 346 T C -0.499 174.226 174.700 0.041 0.000 1.007 346 T CA -0.873 61.252 62.100 0.041 0.000 1.009 346 T CB 1.826 70.693 68.868 -0.002 0.000 0.983 346 T HN -0.132 nan 8.240 nan 0.000 0.455 347 N N 5.010 123.723 118.700 0.021 0.000 2.462 347 N HA 0.211 4.950 4.740 -0.001 0.000 0.242 347 N C 1.278 176.790 175.510 0.003 0.000 1.010 347 N CA -0.646 52.415 53.050 0.018 0.000 0.939 347 N CB 0.575 39.072 38.487 0.018 0.000 1.127 347 N HN 0.649 nan 8.380 nan 0.000 0.509 348 L N 3.264 124.483 121.223 -0.006 0.000 2.131 348 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 348 L C 1.375 178.213 176.870 -0.053 0.000 1.092 348 L CA 1.572 56.389 54.840 -0.038 0.000 0.759 348 L CB -0.068 41.954 42.059 -0.062 0.000 0.903 348 L HN 0.716 nan 8.230 nan 0.000 0.435 349 E N -0.568 119.610 120.200 -0.036 0.000 2.427 349 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 349 E C 1.781 178.386 176.600 0.007 0.000 1.028 349 E CA 0.598 56.983 56.400 -0.024 0.000 0.864 349 E CB 0.079 29.794 29.700 0.025 0.000 0.813 349 E HN 0.473 nan 8.360 nan 0.000 0.514 350 A N 0.897 123.726 122.820 0.015 0.000 2.218 350 A HA 0.087 4.407 4.320 -0.001 0.000 0.209 350 A C 0.887 178.494 177.584 0.038 0.000 1.168 350 A CA -0.071 51.983 52.037 0.028 0.000 0.804 350 A CB -0.070 18.942 19.000 0.020 0.000 0.834 350 A HN 0.092 nan 8.150 nan 0.000 0.482 351 L N 1.917 123.163 121.223 0.039 0.000 2.407 351 L HA 0.267 4.606 4.340 -0.001 0.000 0.282 351 L C -0.553 176.419 176.870 0.170 0.000 1.110 351 L CA -0.050 54.830 54.840 0.067 0.000 0.863 351 L CB 0.300 42.385 42.059 0.043 0.000 1.207 351 L HN 0.253 nan 8.230 nan 0.000 0.454 352 L N 3.405 124.708 121.223 0.134 0.000 2.343 352 L HA 0.399 4.739 4.340 -0.001 0.000 0.275 352 L C 0.286 177.188 176.870 0.054 0.000 1.056 352 L CA -0.917 54.017 54.840 0.156 0.000 0.804 352 L CB 1.403 43.513 42.059 0.086 0.000 1.203 352 L HN 0.625 nan 8.230 nan 0.000 0.440 353 N N 0.717 119.369 118.700 -0.080 0.000 2.418 353 N HA 0.052 4.791 4.740 -0.001 0.000 0.283 353 N C 0.203 175.652 175.510 -0.102 0.000 1.267 353 N CA -0.531 52.390 53.050 -0.216 0.000 0.975 353 N CB 0.026 38.206 38.487 -0.511 0.000 1.167 353 N HN 0.508 nan 8.380 nan 0.000 0.581 354 N N -1.322 117.319 118.700 -0.099 0.000 2.519 354 N HA -0.093 4.646 4.740 -0.001 0.000 0.186 354 N C -0.348 175.133 175.510 -0.048 0.000 1.062 354 N CA 0.584 53.597 53.050 -0.061 0.000 0.910 354 N CB -0.041 38.410 38.487 -0.059 0.000 0.958 354 N HN 0.506 nan 8.380 nan 0.000 0.445 355 D N -0.455 119.912 120.400 -0.054 0.000 2.339 355 D HA 0.091 4.730 4.640 -0.001 0.000 0.217 355 D C 1.310 177.604 176.300 -0.010 0.000 1.050 355 D CA 0.209 54.191 54.000 -0.031 0.000 0.856 355 D CB 0.177 40.959 40.800 -0.031 0.000 0.922 355 D HN 0.290 nan 8.370 nan 0.000 0.518 356 G N 0.885 109.680 108.800 -0.008 0.000 2.148 356 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 356 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 356 G C 0.181 175.109 174.900 0.046 0.000 0.981 356 G CA 0.043 45.152 45.100 0.016 0.000 0.670 356 G HN 0.335 nan 8.290 nan 0.000 0.528 357 L N 1.522 122.780 121.223 0.058 0.000 2.325 357 L HA 0.627 4.967 4.340 -0.001 0.000 0.279 357 L C 1.230 178.257 176.870 0.263 0.000 1.054 357 L CA -0.377 54.537 54.840 0.123 0.000 0.804 357 L CB 1.636 43.762 42.059 0.113 0.000 1.200 357 L HN 0.350 nan 8.230 nan 0.000 0.436 358 S N 1.726 117.563 115.700 0.229 0.000 2.645 358 S HA 0.367 4.836 4.470 -0.001 0.000 0.266 358 S C -2.000 172.711 174.600 0.185 0.000 1.258 358 S CA -1.145 57.182 58.200 0.212 0.000 0.990 358 S CB 1.124 64.388 63.200 0.106 0.000 0.967 358 S HN 0.385 nan 8.310 nan 0.000 0.556 359 P HA -0.103 nan 4.420 nan 0.000 0.215 359 P C 1.761 179.142 177.300 0.135 0.000 1.157 359 P CA 0.581 63.651 63.100 -0.051 0.000 0.868 359 P CB -0.100 31.574 31.700 -0.043 0.000 0.788 360 L N -1.539 119.758 121.223 0.124 0.000 2.013 360 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 360 L C 2.148 179.181 176.870 0.272 0.000 1.073 360 L CA 2.198 57.128 54.840 0.149 0.000 0.753 360 L CB -1.084 41.001 42.059 0.044 0.000 0.890 360 L HN -0.109 nan 8.230 nan 0.000 0.432 361 M N -1.326 118.397 119.600 0.205 0.000 2.229 361 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 361 M C 2.246 178.634 176.300 0.147 0.000 1.063 361 M CA 1.767 57.175 55.300 0.181 0.000 1.114 361 M CB -1.069 31.611 32.600 0.135 0.000 1.387 361 M HN 0.530 nan 8.290 nan 0.000 0.420 362 M N -0.101 119.602 119.600 0.172 0.000 2.175 362 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 362 M C 2.096 178.473 176.300 0.129 0.000 1.063 362 M CA 1.729 57.121 55.300 0.153 0.000 1.119 362 M CB -0.172 32.566 32.600 0.230 0.000 1.377 362 M HN 0.159 nan 8.290 nan 0.000 0.415 363 A N 0.644 123.565 122.820 0.168 0.000 1.877 363 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 363 A C 2.363 179.975 177.584 0.048 0.000 1.186 363 A CA 1.930 54.058 52.037 0.152 0.000 0.620 363 A CB -1.280 17.862 19.000 0.238 0.000 0.822 363 A HN 0.667 nan 8.150 nan 0.000 0.443 364 A N -0.224 122.602 122.820 0.010 0.000 1.883 364 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 364 A C 2.151 179.635 177.584 -0.167 0.000 1.186 364 A CA 2.182 54.025 52.037 -0.324 0.000 0.624 364 A CB -0.493 18.323 19.000 -0.306 0.000 0.822 364 A HN 0.568 nan 8.150 nan 0.000 0.444 365 K N -0.574 119.795 120.400 -0.052 0.000 2.057 365 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 365 K C 1.694 178.274 176.600 -0.033 0.000 1.050 365 K CA 1.836 58.103 56.287 -0.034 0.000 0.935 365 K CB -0.208 32.293 32.500 0.003 0.000 0.715 365 K HN 0.617 nan 8.250 nan 0.000 0.439 366 T N -3.358 111.187 114.554 -0.015 0.000 3.086 366 T HA 0.236 4.586 4.350 -0.001 0.000 0.250 366 T C 1.033 175.720 174.700 -0.021 0.000 1.074 366 T CA 0.232 62.327 62.100 -0.009 0.000 0.988 366 T CB 0.539 69.418 68.868 0.019 0.000 0.988 366 T HN 0.360 nan 8.240 nan 0.000 0.530 367 G N 2.178 110.944 108.800 -0.056 0.000 2.147 367 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.244 367 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.244 367 G C 0.042 174.917 174.900 -0.042 0.000 1.005 367 G CA -0.284 44.774 45.100 -0.071 0.000 0.713 367 G HN 0.500 nan 8.290 nan 0.000 0.515 368 K N 1.172 121.565 120.400 -0.012 0.000 2.155 368 K HA 0.326 4.645 4.320 -0.001 0.000 0.240 368 K C 1.647 178.285 176.600 0.063 0.000 1.193 368 K CA -0.743 55.559 56.287 0.026 0.000 1.104 368 K CB 0.054 32.584 32.500 0.050 0.000 1.558 368 K HN 0.231 nan 8.250 nan 0.000 0.313 369 I N 0.596 121.187 120.570 0.036 0.000 2.286 369 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 369 I C 2.111 178.306 176.117 0.129 0.000 1.115 369 I CA 1.217 62.568 61.300 0.085 0.000 1.392 369 I CB -1.379 36.638 38.000 0.029 0.000 1.065 369 I HN 0.494 nan 8.210 nan 0.000 0.418 370 G N 0.946 109.782 108.800 0.061 0.000 2.421 370 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 370 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 370 G C 1.717 176.627 174.900 0.017 0.000 1.171 370 G CA 0.643 45.761 45.100 0.031 0.000 0.775 370 G HN 0.313 nan 8.290 nan 0.000 0.543 371 I N -0.304 120.262 120.570 -0.007 0.000 2.353 371 I HA 0.110 4.279 4.170 -0.001 0.000 0.248 371 I C 2.289 178.385 176.117 -0.036 0.000 1.119 371 I CA 0.026 61.279 61.300 -0.078 0.000 1.417 371 I CB -0.552 37.374 38.000 -0.124 0.000 1.078 371 I HN 0.188 nan 8.210 nan 0.000 0.421 372 F N 1.409 121.315 119.950 -0.073 0.000 2.069 372 F HA -0.310 4.217 4.527 -0.001 0.000 0.298 372 F C 2.513 178.286 175.800 -0.045 0.000 1.113 372 F CA 2.209 60.176 58.000 -0.055 0.000 1.214 372 F CB -0.561 38.423 39.000 -0.028 0.000 0.978 372 F HN 0.149 nan 8.300 nan 0.000 0.474 373 Q N -1.267 118.570 119.800 0.061 0.000 2.170 373 Q HA -0.278 4.061 4.340 -0.001 0.000 0.203 373 Q C 2.083 178.017 176.000 -0.110 0.000 0.976 373 Q CA 1.750 57.530 55.803 -0.038 0.000 0.858 373 Q CB -0.488 28.305 28.738 0.091 0.000 0.907 373 Q HN 0.639 nan 8.270 nan 0.000 0.433 374 H N 0.653 119.628 119.070 -0.159 0.000 2.321 374 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 374 H C 1.762 176.957 175.328 -0.222 0.000 1.087 374 H CA 1.856 57.799 56.048 -0.174 0.000 1.319 374 H CB -0.055 29.595 29.762 -0.187 0.000 1.379 374 H HN 0.158 nan 8.280 nan 0.000 0.501 375 I N 0.008 120.410 120.570 -0.280 0.000 2.286 375 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 375 I C 1.863 177.798 176.117 -0.303 0.000 1.115 375 I CA 0.577 61.692 61.300 -0.309 0.000 1.392 375 I CB -0.205 37.611 38.000 -0.307 0.000 1.065 375 I HN 0.335 nan 8.210 nan 0.000 0.418 376 I N 0.837 121.182 120.570 -0.375 0.000 2.179 376 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 376 I C 2.666 178.658 176.117 -0.209 0.000 1.088 376 I CA 1.603 62.720 61.300 -0.306 0.000 1.357 376 I CB -1.227 36.562 38.000 -0.350 0.000 1.051 376 I HN 0.259 nan 8.210 nan 0.000 0.409 377 R N 0.036 120.405 120.500 -0.217 0.000 2.105 377 R HA -0.183 4.157 4.340 -0.001 0.000 0.239 377 R C 2.391 178.576 176.300 -0.190 0.000 1.135 377 R CA 1.230 57.220 56.100 -0.183 0.000 0.967 377 R CB -0.346 29.840 30.300 -0.191 0.000 0.861 377 R HN 0.343 nan 8.270 nan 0.000 0.442 378 R N 0.753 121.098 120.500 -0.259 0.000 2.090 378 R HA -0.127 4.212 4.340 -0.001 0.000 0.228 378 R C 1.797 178.040 176.300 -0.095 0.000 1.110 378 R CA 1.281 57.265 56.100 -0.192 0.000 0.973 378 R CB 0.097 30.267 30.300 -0.218 0.000 0.869 378 R HN 0.055 nan 8.270 nan 0.000 0.440 379 E N 0.610 120.753 120.200 -0.095 0.000 2.051 379 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 379 E C 1.821 178.404 176.600 -0.028 0.000 0.991 379 E CA 1.364 57.736 56.400 -0.047 0.000 0.799 379 E CB -0.087 29.573 29.700 -0.066 0.000 0.748 379 E HN 0.325 nan 8.360 nan 0.000 0.449 380 I N 0.102 120.641 120.570 -0.052 0.000 2.226 380 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 380 I C 2.261 178.369 176.117 -0.016 0.000 1.100 380 I CA 1.140 62.421 61.300 -0.032 0.000 1.374 380 I CB -0.285 37.688 38.000 -0.045 0.000 1.057 380 I HN 0.142 nan 8.210 nan 0.000 0.413 381 A N -0.224 122.575 122.820 -0.035 0.000 1.930 381 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 381 A C 2.121 179.696 177.584 -0.014 0.000 1.175 381 A CA 1.762 53.782 52.037 -0.029 0.000 0.627 381 A CB -0.638 18.331 19.000 -0.051 0.000 0.815 381 A HN 0.413 nan 8.150 nan 0.000 0.443 382 D N 0.040 120.443 120.400 0.004 0.000 2.106 382 D HA -0.160 4.480 4.640 -0.001 0.000 0.191 382 D C 2.244 178.620 176.300 0.126 0.000 0.997 382 D CA 1.671 55.702 54.000 0.051 0.000 0.834 382 D CB -0.047 40.805 40.800 0.086 0.000 0.956 382 D HN 0.369 nan 8.370 nan 0.000 0.448 383 A N 1.148 124.051 122.820 0.140 0.000 1.877 383 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 383 A C 2.398 180.133 177.584 0.251 0.000 1.186 383 A CA 2.396 54.569 52.037 0.226 0.000 0.620 383 A CB -0.853 18.221 19.000 0.125 0.000 0.822 383 A HN 0.309 nan 8.150 nan 0.000 0.443 384 A N -0.028 122.866 122.820 0.124 0.000 1.917 384 A HA 0.053 4.372 4.320 -0.001 0.000 0.219 384 A C 2.471 180.092 177.584 0.061 0.000 1.182 384 A CA 2.372 54.467 52.037 0.097 0.000 0.633 384 A CB -1.072 17.954 19.000 0.043 0.000 0.819 384 A HN 1.197 nan 8.150 nan 0.000 0.448 385 A N -1.960 120.843 122.820 -0.029 0.000 2.070 385 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 385 A C 1.855 179.296 177.584 -0.237 0.000 1.159 385 A CA 1.490 53.435 52.037 -0.153 0.000 0.656 385 A CB -0.664 18.185 19.000 -0.252 0.000 0.800 385 A HN 0.679 nan 8.150 nan 0.000 0.453 386 H N -1.984 117.084 119.070 -0.002 0.000 2.622 386 H HA 0.139 4.694 4.556 -0.001 0.000 0.269 386 H C -0.313 174.775 175.328 -0.401 0.000 0.977 386 H CA 0.443 56.398 56.048 -0.156 0.000 1.179 386 H CB 0.178 29.839 29.762 -0.168 0.000 1.458 386 H HN 0.670 nan 8.280 nan 0.000 0.531 387 H N 0.179 119.325 119.070 0.127 0.000 2.336 387 H HA 0.287 4.842 4.556 -0.001 0.000 0.230 387 H C -0.416 174.991 175.328 0.132 0.000 1.426 387 H CA -0.109 55.989 56.048 0.084 0.000 1.359 387 H CB 0.072 29.856 29.762 0.037 0.000 1.555 387 H HN 0.299 nan 8.280 nan 0.000 0.512 388 H N 0.000 119.098 119.070 0.047 0.000 2.539 388 H HA 0.000 4.557 4.556 0.001 0.000 0.296 388 H CA 0.000 56.063 56.048 0.025 0.000 1.023 388 H CB 0.000 29.785 29.762 0.038 0.000 1.292 388 H HN 0.000 nan 8.280 nan 0.000 0.496