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 1c9b_1_I DATA FIRST_RESID 110 DATA SEQUENCE SDRAMMNAFK EITTMADRIN LPRNIVDRTN NLFKQVYEQK SLKGRANDAI DATA SEQUENCE ASACLYIACR QEGVPRTFKE ICAVSRISKK EIGRCFKLIL KALETSVDLI DATA SEQUENCE TTGDFMSRFC SNLCLPKQVQ MAATHIARKA VELDLVPGRS PISVAAAAIY DATA SEQUENCE MASQASAEKR TQKEIGDIAG VADVTIRQSY RLIYPRAPDL FPTDFKFDTP DATA SEQUENCE VDKLPQL 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 110 S HA 0.000 nan 4.470 nan 0.000 0.327 110 S C 0.000 174.632 174.600 0.053 0.000 1.055 110 S CA 0.000 58.227 58.200 0.044 0.000 1.107 110 S CB 0.000 63.240 63.200 0.066 0.000 0.593 111 D N 2.523 122.967 120.400 0.073 0.000 2.264 111 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 111 D C 1.609 177.832 176.300 -0.129 0.000 0.966 111 D CA 0.669 54.701 54.000 0.054 0.000 0.864 111 D CB -0.203 40.684 40.800 0.145 0.000 0.933 111 D HN 0.420 nan 8.370 nan 0.000 0.499 112 R N 0.823 121.277 120.500 -0.077 0.000 2.389 112 R HA 0.099 4.439 4.340 -0.000 0.000 0.210 112 R C 0.850 177.051 176.300 -0.167 0.000 1.157 112 R CA 0.227 56.263 56.100 -0.107 0.000 1.169 112 R CB -0.184 30.087 30.300 -0.049 0.000 1.004 112 R HN 0.051 nan 8.270 nan 0.000 0.482 113 A N 0.155 122.848 122.820 -0.211 0.000 2.251 113 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 113 A C 1.771 179.111 177.584 -0.407 0.000 1.187 113 A CA -0.088 51.819 52.037 -0.217 0.000 0.823 113 A CB -0.124 18.814 19.000 -0.103 0.000 0.846 113 A HN 0.462 nan 8.150 nan 0.000 0.486 114 M N -1.098 118.159 119.600 -0.571 0.000 2.254 114 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 114 M C 2.179 177.755 176.300 -1.206 0.000 1.066 114 M CA 1.483 56.188 55.300 -0.992 0.000 1.123 114 M CB -0.228 31.825 32.600 -0.913 0.000 1.388 114 M HN 0.641 nan 8.290 nan 0.000 0.425 115 M N 0.220 119.461 119.600 -0.599 0.000 2.073 115 M HA -0.336 4.144 4.480 -0.000 0.000 0.258 115 M C 1.496 177.637 176.300 -0.265 0.000 1.070 115 M CA 2.165 57.289 55.300 -0.292 0.000 1.103 115 M CB -0.480 32.038 32.600 -0.136 0.000 1.321 115 M HN 0.369 nan 8.290 nan 0.000 0.405 116 N N -0.112 118.423 118.700 -0.274 0.000 2.069 116 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 116 N C 1.777 177.128 175.510 -0.265 0.000 1.031 116 N CA 1.281 54.208 53.050 -0.205 0.000 0.852 116 N CB -0.256 38.130 38.487 -0.168 0.000 1.018 116 N HN 0.475 nan 8.380 nan 0.000 0.423 117 A N 1.014 123.546 122.820 -0.480 0.000 1.902 117 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 117 A C 1.885 179.264 177.584 -0.341 0.000 1.181 117 A CA 1.164 52.831 52.037 -0.618 0.000 0.623 117 A CB -1.010 17.165 19.000 -1.374 0.000 0.818 117 A HN 0.307 nan 8.150 nan 0.000 0.443 118 F N -0.177 119.597 119.950 -0.294 0.000 2.171 118 F HA -0.166 4.361 4.527 0.000 0.000 0.300 118 F C 2.485 178.213 175.800 -0.121 0.000 1.090 118 F CA 1.277 59.171 58.000 -0.176 0.000 1.293 118 F CB -0.053 38.879 39.000 -0.114 0.000 1.013 118 F HN 0.192 nan 8.300 nan 0.000 0.486 119 K N 1.010 121.440 120.400 0.050 0.000 2.025 119 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 119 K C 1.996 178.594 176.600 -0.005 0.000 1.049 119 K CA 1.825 58.121 56.287 0.016 0.000 0.933 119 K CB -0.207 32.284 32.500 -0.015 0.000 0.714 119 K HN 0.104 nan 8.250 nan 0.000 0.438 120 E N 1.112 121.288 120.200 -0.041 0.000 2.085 120 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 120 E C 1.914 178.507 176.600 -0.011 0.000 0.994 120 E CA 1.356 57.735 56.400 -0.035 0.000 0.801 120 E CB -0.192 29.468 29.700 -0.067 0.000 0.743 120 E HN 0.373 nan 8.360 nan 0.000 0.453 121 I N 0.052 120.617 120.570 -0.009 0.000 2.179 121 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 121 I C 2.199 178.332 176.117 0.027 0.000 1.088 121 I CA 1.671 62.985 61.300 0.023 0.000 1.357 121 I CB -0.523 37.508 38.000 0.051 0.000 1.051 121 I HN 0.180 nan 8.210 nan 0.000 0.409 122 T N -0.017 114.552 114.554 0.025 0.000 2.746 122 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 122 T C 1.881 176.590 174.700 0.015 0.000 1.039 122 T CA 1.992 64.102 62.100 0.017 0.000 1.142 122 T CB -0.406 68.472 68.868 0.016 0.000 0.866 122 T HN 0.378 nan 8.240 nan 0.000 0.444 123 T N 2.567 117.129 114.554 0.013 0.000 2.622 123 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 123 T C 2.094 176.805 174.700 0.018 0.000 1.047 123 T CA 1.376 63.484 62.100 0.012 0.000 1.159 123 T CB -0.439 68.434 68.868 0.009 0.000 0.863 123 T HN 0.321 nan 8.240 nan 0.000 0.422 124 M N 0.983 120.597 119.600 0.023 0.000 2.073 124 M HA -0.142 4.338 4.480 -0.000 0.000 0.258 124 M C 2.892 179.212 176.300 0.033 0.000 1.070 124 M CA 1.862 57.182 55.300 0.033 0.000 1.103 124 M CB -0.738 31.889 32.600 0.044 0.000 1.321 124 M HN 0.342 nan 8.290 nan 0.000 0.405 125 A N 0.706 123.545 122.820 0.031 0.000 1.884 125 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 125 A C 1.674 179.271 177.584 0.021 0.000 1.197 125 A CA 2.670 54.722 52.037 0.026 0.000 0.637 125 A CB -1.244 17.767 19.000 0.019 0.000 0.827 125 A HN 0.488 nan 8.150 nan 0.000 0.450 126 D N -1.020 119.391 120.400 0.017 0.000 2.149 126 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 126 D C 2.102 178.413 176.300 0.018 0.000 0.990 126 D CA 1.191 55.200 54.000 0.015 0.000 0.839 126 D CB -0.209 40.597 40.800 0.011 0.000 0.948 126 D HN 0.473 nan 8.370 nan 0.000 0.460 127 R N 0.192 120.705 120.500 0.022 0.000 2.293 127 R HA -0.029 4.311 4.340 -0.000 0.000 0.219 127 R C 1.312 177.629 176.300 0.028 0.000 1.091 127 R CA 0.801 56.915 56.100 0.024 0.000 1.004 127 R CB -0.223 30.093 30.300 0.026 0.000 0.865 127 R HN 0.442 nan 8.270 nan 0.000 0.469 128 I N -3.930 116.658 120.570 0.030 0.000 4.102 128 I HA 0.241 4.411 4.170 -0.000 0.000 0.325 128 I C -0.901 175.232 176.117 0.027 0.000 1.471 128 I CA -0.656 60.665 61.300 0.034 0.000 1.133 128 I CB -0.029 37.998 38.000 0.044 0.000 1.184 128 I HN -0.061 nan 8.210 nan 0.000 0.451 129 N N 2.433 121.145 118.700 0.020 0.000 2.671 129 N HA -0.131 4.609 4.740 -0.000 0.000 0.261 129 N C -0.676 174.840 175.510 0.009 0.000 1.053 129 N CA 0.229 53.287 53.050 0.014 0.000 0.732 129 N CB -0.843 37.652 38.487 0.014 0.000 0.887 129 N HN 0.465 nan 8.380 nan 0.000 0.546 130 L N 1.102 122.330 121.223 0.008 0.000 2.312 130 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 130 L C -1.377 175.490 176.870 -0.005 0.000 1.070 130 L CA -1.744 53.097 54.840 0.001 0.000 0.805 130 L CB 0.662 42.724 42.059 0.004 0.000 1.174 130 L HN 0.063 nan 8.230 nan 0.000 0.434 131 P HA 0.008 nan 4.420 nan 0.000 0.268 131 P C 0.074 177.363 177.300 -0.018 0.000 1.208 131 P CA -0.403 62.688 63.100 -0.015 0.000 0.777 131 P CB 0.754 32.442 31.700 -0.020 0.000 0.875 132 R N 3.196 123.684 120.500 -0.020 0.000 2.117 132 R HA -0.228 4.112 4.340 -0.000 0.000 0.243 132 R C 1.918 178.201 176.300 -0.029 0.000 1.143 132 R CA 2.550 58.635 56.100 -0.025 0.000 0.968 132 R CB -1.476 28.809 30.300 -0.025 0.000 0.863 132 R HN 0.691 nan 8.270 nan 0.000 0.444 133 N N -0.250 118.433 118.700 -0.028 0.000 2.104 133 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 133 N C 1.665 177.158 175.510 -0.028 0.000 1.024 133 N CA 1.885 54.917 53.050 -0.030 0.000 0.853 133 N CB -0.467 38.002 38.487 -0.029 0.000 1.008 133 N HN 0.245 nan 8.380 nan 0.000 0.424 134 I N 0.694 121.249 120.570 -0.026 0.000 2.179 134 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 134 I C 2.154 178.263 176.117 -0.012 0.000 1.088 134 I CA 0.910 62.198 61.300 -0.020 0.000 1.357 134 I CB -0.619 37.369 38.000 -0.020 0.000 1.051 134 I HN 0.061 nan 8.210 nan 0.000 0.409 135 V N 1.371 121.275 119.914 -0.017 0.000 2.282 135 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 135 V C 2.234 178.301 176.094 -0.044 0.000 1.057 135 V CA 2.167 64.454 62.300 -0.021 0.000 1.032 135 V CB -0.731 31.076 31.823 -0.028 0.000 0.645 135 V HN 0.410 nan 8.190 nan 0.000 0.447 136 D N -0.411 119.956 120.400 -0.055 0.000 2.097 136 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 136 D C 2.411 178.679 176.300 -0.054 0.000 0.989 136 D CA 1.223 55.177 54.000 -0.078 0.000 0.827 136 D CB -0.282 40.479 40.800 -0.064 0.000 0.966 136 D HN 0.383 nan 8.370 nan 0.000 0.456 137 R N 0.156 120.641 120.500 -0.025 0.000 2.083 137 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 137 R C 2.385 178.702 176.300 0.029 0.000 1.137 137 R CA 1.614 57.712 56.100 -0.002 0.000 0.951 137 R CB -0.617 29.681 30.300 -0.002 0.000 0.851 137 R HN 0.172 nan 8.270 nan 0.000 0.434 138 T N 0.867 115.445 114.554 0.041 0.000 2.684 138 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 138 T C 1.444 176.232 174.700 0.147 0.000 1.036 138 T CA 1.869 64.028 62.100 0.100 0.000 1.148 138 T CB -0.459 68.465 68.868 0.094 0.000 0.863 138 T HN 0.446 nan 8.240 nan 0.000 0.436 139 N N 1.084 119.811 118.700 0.044 0.000 2.069 139 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 139 N C 1.912 177.486 175.510 0.107 0.000 1.031 139 N CA 1.187 54.222 53.050 -0.025 0.000 0.852 139 N CB -0.207 37.995 38.487 -0.475 0.000 1.018 139 N HN 0.231 nan 8.380 nan 0.000 0.423 140 N N 0.762 119.484 118.700 0.036 0.000 2.120 140 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 140 N C 1.648 177.228 175.510 0.117 0.000 1.024 140 N CA 0.633 53.722 53.050 0.065 0.000 0.852 140 N CB -0.241 38.257 38.487 0.019 0.000 1.003 140 N HN 0.172 nan 8.380 nan 0.000 0.424 141 L N -0.788 120.508 121.223 0.123 0.000 2.012 141 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 141 L C 2.036 178.995 176.870 0.149 0.000 1.073 141 L CA 1.135 56.047 54.840 0.119 0.000 0.748 141 L CB -0.421 41.712 42.059 0.124 0.000 0.891 141 L HN 0.154 nan 8.230 nan 0.000 0.431 142 F N 0.838 120.881 119.950 0.156 0.000 2.069 142 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 142 F C 2.683 178.621 175.800 0.231 0.000 1.113 142 F CA 2.049 60.172 58.000 0.205 0.000 1.214 142 F CB -0.211 38.944 39.000 0.259 0.000 0.978 142 F HN -0.105 nan 8.300 nan 0.000 0.474 143 K N 0.002 120.640 120.400 0.396 0.000 2.074 143 K HA -0.296 4.024 4.320 -0.000 0.000 0.209 143 K C 2.276 178.948 176.600 0.120 0.000 1.048 143 K CA 1.994 58.459 56.287 0.297 0.000 0.926 143 K CB -0.364 32.338 32.500 0.337 0.000 0.713 143 K HN 0.456 nan 8.250 nan 0.000 0.444 144 Q N 0.025 119.873 119.800 0.079 0.000 2.020 144 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 144 Q C 2.033 178.024 176.000 -0.015 0.000 0.982 144 Q CA 2.273 58.097 55.803 0.035 0.000 0.838 144 Q CB 0.042 28.798 28.738 0.029 0.000 0.899 144 Q HN 0.298 nan 8.270 nan 0.000 0.423 145 V N -0.527 119.345 119.914 -0.069 0.000 2.407 145 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 145 V C 1.977 177.970 176.094 -0.168 0.000 1.055 145 V CA 1.922 64.150 62.300 -0.122 0.000 1.049 145 V CB -1.150 30.583 31.823 -0.150 0.000 0.662 145 V HN 0.386 nan 8.190 nan 0.000 0.455 146 Y N 1.766 121.837 120.300 -0.381 0.000 2.114 146 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 146 Y C 2.694 178.509 175.900 -0.141 0.000 1.143 146 Y CA 2.172 60.070 58.100 -0.336 0.000 1.135 146 Y CB -0.224 37.975 38.460 -0.434 0.000 0.980 146 Y HN 0.294 nan 8.280 nan 0.000 0.499 147 E N -0.325 119.979 120.200 0.172 0.000 2.204 147 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 147 E C 2.063 178.660 176.600 -0.005 0.000 0.990 147 E CA 1.160 57.633 56.400 0.122 0.000 0.821 147 E CB -0.242 29.534 29.700 0.127 0.000 0.750 147 E HN 0.622 nan 8.360 nan 0.000 0.477 148 Q N 1.112 120.889 119.800 -0.039 0.000 2.291 148 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 148 Q C -0.045 175.900 176.000 -0.092 0.000 0.970 148 Q CA 0.646 56.416 55.803 -0.055 0.000 0.876 148 Q CB 0.094 28.801 28.738 -0.052 0.000 0.935 148 Q HN 0.034 nan 8.270 nan 0.000 0.455 149 K N -0.254 120.050 120.400 -0.160 0.000 3.096 149 K HA -0.182 4.138 4.320 -0.000 0.000 0.266 149 K C 0.514 177.035 176.600 -0.131 0.000 1.043 149 K CA 0.492 56.666 56.287 -0.188 0.000 0.758 149 K CB -2.054 30.361 32.500 -0.142 0.000 1.260 149 K HN 0.372 nan 8.250 nan 0.000 0.481 150 S N -0.696 114.932 115.700 -0.120 0.000 2.439 150 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 150 S C 0.721 175.275 174.600 -0.077 0.000 1.029 150 S CA 0.100 58.249 58.200 -0.084 0.000 0.946 150 S CB 0.194 63.353 63.200 -0.068 0.000 0.797 150 S HN 0.239 nan 8.310 nan 0.000 0.504 151 L N 3.206 124.374 121.223 -0.092 0.000 2.494 151 L HA 0.420 4.760 4.340 -0.000 0.000 0.251 151 L C -0.365 176.461 176.870 -0.074 0.000 1.119 151 L CA -0.340 54.461 54.840 -0.065 0.000 1.026 151 L CB 0.278 42.310 42.059 -0.045 0.000 1.370 151 L HN 0.087 nan 8.230 nan 0.000 0.426 152 K N -0.022 120.337 120.400 -0.069 0.000 2.219 152 K HA 0.644 4.964 4.320 -0.000 0.000 0.258 152 K C 1.317 177.893 176.600 -0.039 0.000 1.008 152 K CA -0.020 56.227 56.287 -0.066 0.000 0.928 152 K CB 0.179 32.643 32.500 -0.060 0.000 0.983 152 K HN 0.410 nan 8.250 nan 0.000 0.484 153 G N 0.246 109.026 108.800 -0.032 0.000 2.175 153 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.265 153 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.265 153 G C -0.160 174.739 174.900 -0.001 0.000 0.979 153 G CA 0.474 45.565 45.100 -0.014 0.000 0.663 153 G HN 0.547 nan 8.290 nan 0.000 0.533 154 R N -0.166 120.336 120.500 0.003 0.000 2.797 154 R HA 0.765 5.105 4.340 -0.000 0.000 0.251 154 R C 0.238 176.566 176.300 0.048 0.000 1.107 154 R CA -0.237 55.877 56.100 0.024 0.000 1.084 154 R CB 1.068 31.385 30.300 0.028 0.000 1.205 154 R HN 0.460 nan 8.270 nan 0.000 0.515 155 A N 0.658 123.518 122.820 0.065 0.000 2.301 155 A HA 0.197 4.517 4.320 -0.000 0.000 0.298 155 A C 0.326 177.995 177.584 0.142 0.000 1.185 155 A CA -0.554 51.535 52.037 0.087 0.000 0.830 155 A CB 0.141 19.181 19.000 0.067 0.000 1.112 155 A HN 0.930 nan 8.150 nan 0.000 0.508 156 N N 1.438 120.251 118.700 0.188 0.000 2.192 156 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 156 N C 0.471 176.134 175.510 0.255 0.000 1.013 156 N CA 1.577 54.819 53.050 0.320 0.000 0.863 156 N CB 0.055 38.739 38.487 0.328 0.000 0.990 156 N HN 0.736 nan 8.380 nan 0.000 0.430 157 D N 0.453 120.932 120.400 0.132 0.000 2.277 157 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 157 D C 1.839 178.216 176.300 0.128 0.000 0.962 157 D CA 0.391 54.447 54.000 0.093 0.000 0.865 157 D CB 0.037 40.865 40.800 0.047 0.000 0.939 157 D HN 0.310 nan 8.370 nan 0.000 0.510 158 A N 1.401 124.302 122.820 0.136 0.000 1.855 158 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 158 A C 2.294 179.988 177.584 0.184 0.000 1.191 158 A CA 0.666 52.781 52.037 0.129 0.000 0.613 158 A CB -0.678 18.382 19.000 0.100 0.000 0.829 158 A HN 0.085 nan 8.150 nan 0.000 0.442 159 I N -0.015 120.693 120.570 0.229 0.000 2.208 159 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 159 I C 2.972 179.318 176.117 0.381 0.000 1.097 159 I CA 1.090 62.555 61.300 0.276 0.000 1.363 159 I CB -0.297 37.870 38.000 0.278 0.000 1.051 159 I HN 0.373 nan 8.210 nan 0.000 0.413 160 A N 0.101 123.179 122.820 0.431 0.000 1.883 160 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 160 A C 2.477 180.209 177.584 0.247 0.000 1.186 160 A CA 2.397 54.638 52.037 0.340 0.000 0.624 160 A CB -0.872 18.176 19.000 0.079 0.000 0.822 160 A HN 0.411 nan 8.150 nan 0.000 0.444 161 S N -0.066 115.754 115.700 0.200 0.000 2.399 161 S HA -0.009 4.460 4.470 -0.000 0.000 0.231 161 S C 2.231 176.981 174.600 0.250 0.000 1.022 161 S CA 1.123 59.435 58.200 0.187 0.000 0.983 161 S CB -0.445 62.843 63.200 0.148 0.000 0.803 161 S HN 0.800 nan 8.310 nan 0.000 0.480 162 A N 0.856 123.842 122.820 0.278 0.000 1.855 162 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 162 A C 2.417 180.229 177.584 0.380 0.000 1.191 162 A CA 1.446 53.702 52.037 0.365 0.000 0.613 162 A CB -1.352 17.853 19.000 0.341 0.000 0.829 162 A HN 0.602 nan 8.150 nan 0.000 0.442 163 C N -1.058 118.428 119.300 0.309 0.000 2.401 163 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 163 C C 2.572 177.695 174.990 0.222 0.000 1.233 163 C CA 1.281 60.459 59.018 0.266 0.000 1.753 163 C CB -1.540 26.377 27.740 0.294 0.000 2.029 163 C HN 0.696 nan 8.230 nan 0.000 0.478 164 L N 0.061 121.413 121.223 0.216 0.000 2.046 164 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 164 L C 2.334 179.290 176.870 0.144 0.000 1.077 164 L CA 1.974 56.907 54.840 0.155 0.000 0.747 164 L CB -1.120 41.024 42.059 0.142 0.000 0.896 164 L HN 0.485 nan 8.230 nan 0.000 0.432 165 Y N -0.006 120.341 120.300 0.078 0.000 2.145 165 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 165 Y C 2.286 178.193 175.900 0.011 0.000 1.145 165 Y CA 2.115 60.211 58.100 -0.007 0.000 1.148 165 Y CB -0.353 38.081 38.460 -0.044 0.000 0.981 165 Y HN 0.235 nan 8.280 nan 0.000 0.507 166 I N 0.099 120.723 120.570 0.090 0.000 2.179 166 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 166 I C 2.716 178.806 176.117 -0.044 0.000 1.088 166 I CA 1.319 62.649 61.300 0.051 0.000 1.357 166 I CB -0.830 37.295 38.000 0.209 0.000 1.051 166 I HN 0.334 nan 8.210 nan 0.000 0.409 167 A N 0.046 122.869 122.820 0.005 0.000 1.892 167 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 167 A C 2.419 179.963 177.584 -0.067 0.000 1.188 167 A CA 2.227 54.256 52.037 -0.013 0.000 0.631 167 A CB -1.386 17.626 19.000 0.021 0.000 0.822 167 A HN 0.594 nan 8.150 nan 0.000 0.447 168 C N -1.148 118.089 119.300 -0.105 0.000 2.435 168 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 168 C C 2.820 177.699 174.990 -0.185 0.000 1.321 168 C CA 0.794 59.732 59.018 -0.134 0.000 1.752 168 C CB -1.282 26.375 27.740 -0.139 0.000 1.959 168 C HN 0.528 nan 8.230 nan 0.000 0.500 169 R N 0.734 121.083 120.500 -0.251 0.000 2.062 169 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 169 R C 2.289 178.505 176.300 -0.140 0.000 1.128 169 R CA 1.260 57.217 56.100 -0.238 0.000 0.960 169 R CB -0.520 29.605 30.300 -0.291 0.000 0.855 169 R HN 0.685 nan 8.270 nan 0.000 0.432 170 Q N 0.157 119.899 119.800 -0.098 0.000 2.167 170 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 170 Q C 1.443 177.404 176.000 -0.065 0.000 0.970 170 Q CA 0.731 56.497 55.803 -0.062 0.000 0.855 170 Q CB 0.079 28.796 28.738 -0.035 0.000 0.911 170 Q HN 0.135 nan 8.270 nan 0.000 0.438 171 E N -0.346 119.810 120.200 -0.074 0.000 2.511 171 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 171 E C 0.947 177.495 176.600 -0.086 0.000 1.066 171 E CA 0.552 56.910 56.400 -0.069 0.000 0.871 171 E CB 0.109 29.771 29.700 -0.064 0.000 0.863 171 E HN 0.523 nan 8.360 nan 0.000 0.520 172 G N 0.623 109.360 108.800 -0.106 0.000 2.162 172 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 172 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 172 G C 0.458 175.260 174.900 -0.164 0.000 0.976 172 G CA 0.549 45.575 45.100 -0.124 0.000 0.655 172 G HN 0.405 nan 8.290 nan 0.000 0.533 173 V N -2.386 117.424 119.914 -0.173 0.000 2.383 173 V HA 0.644 4.764 4.120 -0.000 0.000 0.261 173 V C -2.205 173.750 176.094 -0.233 0.000 0.987 173 V CA -2.424 59.753 62.300 -0.206 0.000 0.853 173 V CB 1.376 33.114 31.823 -0.142 0.000 1.095 173 V HN 0.054 nan 8.190 nan 0.000 0.461 174 P HA 0.366 nan 4.420 nan 0.000 0.265 174 P C -0.392 176.826 177.300 -0.136 0.000 1.193 174 P CA 0.285 63.206 63.100 -0.300 0.000 0.765 174 P CB 0.561 32.036 31.700 -0.374 0.000 0.823 175 R N 1.031 121.511 120.500 -0.034 0.000 2.589 175 R HA 0.513 4.853 4.340 -0.000 0.000 0.293 175 R C 0.269 176.704 176.300 0.225 0.000 0.963 175 R CA -0.468 55.716 56.100 0.140 0.000 0.905 175 R CB 0.807 31.161 30.300 0.089 0.000 1.144 175 R HN 0.469 nan 8.270 nan 0.000 0.459 176 T N -0.685 114.020 114.554 0.252 0.000 2.813 176 T HA 0.098 4.448 4.350 -0.000 0.000 0.297 176 T C 1.094 175.865 174.700 0.118 0.000 1.036 176 T CA -0.256 61.937 62.100 0.154 0.000 1.044 176 T CB 0.320 69.236 68.868 0.080 0.000 0.993 176 T HN 0.348 nan 8.240 nan 0.000 0.535 177 F N 0.858 120.820 119.950 0.020 0.000 2.171 177 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 177 F C 2.586 178.346 175.800 -0.066 0.000 1.090 177 F CA 1.333 59.220 58.000 -0.189 0.000 1.293 177 F CB -0.471 38.325 39.000 -0.339 0.000 1.013 177 F HN 0.621 nan 8.300 nan 0.000 0.486 178 K N 0.114 120.606 120.400 0.153 0.000 2.057 178 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 178 K C 1.945 178.598 176.600 0.088 0.000 1.049 178 K CA 1.738 58.078 56.287 0.089 0.000 0.931 178 K CB -0.350 32.181 32.500 0.051 0.000 0.714 178 K HN 0.371 nan 8.250 nan 0.000 0.440 179 E N 0.658 120.923 120.200 0.108 0.000 2.058 179 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 179 E C 2.020 178.683 176.600 0.106 0.000 0.997 179 E CA 0.882 57.348 56.400 0.110 0.000 0.801 179 E CB -0.043 29.742 29.700 0.142 0.000 0.746 179 E HN 0.207 nan 8.360 nan 0.000 0.450 180 I N 0.893 121.540 120.570 0.128 0.000 2.394 180 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 180 I C 2.487 178.667 176.117 0.106 0.000 1.136 180 I CA 0.688 62.066 61.300 0.130 0.000 1.425 180 I CB -0.951 37.159 38.000 0.183 0.000 1.079 180 I HN 0.285 nan 8.210 nan 0.000 0.425 181 C N 0.826 120.185 119.300 0.098 0.000 2.429 181 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 181 C C 3.164 178.186 174.990 0.053 0.000 1.262 181 C CA 1.059 60.118 59.018 0.068 0.000 1.733 181 C CB -1.037 26.735 27.740 0.053 0.000 2.010 181 C HN 0.596 nan 8.230 nan 0.000 0.483 182 A N 0.480 123.332 122.820 0.053 0.000 1.892 182 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 182 A C 1.988 179.597 177.584 0.040 0.000 1.188 182 A CA 2.576 54.638 52.037 0.041 0.000 0.631 182 A CB -0.884 18.143 19.000 0.044 0.000 0.822 182 A HN 0.887 nan 8.150 nan 0.000 0.447 183 V N -2.788 117.156 119.914 0.050 0.000 3.646 183 V HA 0.324 4.444 4.120 -0.000 0.000 0.277 183 V C 0.700 176.821 176.094 0.045 0.000 1.274 183 V CA 0.629 62.956 62.300 0.045 0.000 1.164 183 V CB -1.016 30.837 31.823 0.050 0.000 0.926 183 V HN 0.435 nan 8.190 nan 0.000 0.442 184 S N 0.789 116.518 115.700 0.048 0.000 2.600 184 S HA 0.531 5.001 4.470 -0.000 0.000 0.300 184 S C 0.970 175.592 174.600 0.036 0.000 1.087 184 S CA -0.666 57.562 58.200 0.047 0.000 0.965 184 S CB 1.896 65.134 63.200 0.064 0.000 1.089 184 S HN 0.621 nan 8.310 nan 0.000 0.496 185 R N 2.020 122.540 120.500 0.033 0.000 2.313 185 R HA 0.257 4.597 4.340 -0.000 0.000 0.199 185 R C 0.356 176.671 176.300 0.025 0.000 0.958 185 R CA 0.194 56.309 56.100 0.025 0.000 1.047 185 R CB -0.394 29.919 30.300 0.022 0.000 0.955 185 R HN 0.387 nan 8.270 nan 0.000 0.481 186 I N 1.859 122.449 120.570 0.033 0.000 2.676 186 I HA 0.163 4.333 4.170 -0.000 0.000 0.309 186 I C 0.652 176.779 176.117 0.017 0.000 0.990 186 I CA -1.007 60.310 61.300 0.029 0.000 1.168 186 I CB 1.649 39.675 38.000 0.044 0.000 1.343 186 I HN 0.130 nan 8.210 nan 0.000 0.482 187 S N 3.273 118.973 115.700 0.000 0.000 2.601 187 S HA 0.190 4.660 4.470 -0.000 0.000 0.271 187 S C 1.002 175.572 174.600 -0.049 0.000 1.305 187 S CA -0.610 57.577 58.200 -0.021 0.000 1.022 187 S CB 1.569 64.751 63.200 -0.030 0.000 0.940 187 S HN 0.735 nan 8.310 nan 0.000 0.525 188 K N 1.709 122.066 120.400 -0.072 0.000 2.113 188 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 188 K C 2.039 178.484 176.600 -0.258 0.000 1.047 188 K CA 1.752 57.946 56.287 -0.156 0.000 0.928 188 K CB -0.263 32.152 32.500 -0.142 0.000 0.716 188 K HN 0.737 nan 8.250 nan 0.000 0.446 189 K N 0.339 120.635 120.400 -0.173 0.000 2.057 189 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 189 K C 2.096 178.613 176.600 -0.138 0.000 1.049 189 K CA 1.580 57.767 56.287 -0.167 0.000 0.931 189 K CB 0.007 32.445 32.500 -0.102 0.000 0.714 189 K HN 0.086 nan 8.250 nan 0.000 0.440 190 E N 0.922 121.071 120.200 -0.085 0.000 2.107 190 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 190 E C 1.949 178.534 176.600 -0.024 0.000 0.982 190 E CA 0.787 57.164 56.400 -0.038 0.000 0.809 190 E CB -0.073 29.622 29.700 -0.008 0.000 0.756 190 E HN 0.384 nan 8.360 nan 0.000 0.459 191 I N 0.075 120.618 120.570 -0.045 0.000 2.127 191 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 191 I C 2.444 178.548 176.117 -0.022 0.000 1.075 191 I CA 1.357 62.667 61.300 0.016 0.000 1.334 191 I CB -0.687 37.334 38.000 0.036 0.000 1.040 191 I HN 0.139 nan 8.210 nan 0.000 0.405 192 G N 0.848 109.437 108.800 -0.353 0.000 2.440 192 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 192 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 192 G C 1.808 176.706 174.900 -0.002 0.000 1.154 192 G CA 0.575 45.421 45.100 -0.423 0.000 0.767 192 G HN 0.328 nan 8.290 nan 0.000 0.552 193 R N -0.637 119.849 120.500 -0.022 0.000 2.075 193 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 193 R C 2.681 179.033 176.300 0.086 0.000 1.126 193 R CA 1.211 57.331 56.100 0.032 0.000 0.963 193 R CB -0.781 29.521 30.300 0.004 0.000 0.858 193 R HN 0.371 nan 8.270 nan 0.000 0.435 194 C N 0.433 119.797 119.300 0.106 0.000 2.429 194 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 194 C C 2.437 177.545 174.990 0.197 0.000 1.262 194 C CA 0.464 59.561 59.018 0.132 0.000 1.733 194 C CB -1.009 26.818 27.740 0.145 0.000 2.010 194 C HN 0.483 nan 8.230 nan 0.000 0.483 195 F N 2.424 122.449 119.950 0.125 0.000 2.065 195 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 195 F C 2.337 178.229 175.800 0.153 0.000 1.112 195 F CA 1.951 60.076 58.000 0.208 0.000 1.212 195 F CB -0.523 38.687 39.000 0.350 0.000 0.975 195 F HN 0.150 nan 8.300 nan 0.000 0.476 196 K N 0.098 120.513 120.400 0.025 0.000 2.026 196 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 196 K C 2.046 178.576 176.600 -0.117 0.000 1.048 196 K CA 1.384 57.583 56.287 -0.147 0.000 0.929 196 K CB -0.692 31.830 32.500 0.038 0.000 0.713 196 K HN 0.286 nan 8.250 nan 0.000 0.439 197 L N 1.197 122.401 121.223 -0.032 0.000 2.079 197 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 197 L C 2.304 179.144 176.870 -0.049 0.000 1.081 197 L CA 1.527 56.349 54.840 -0.030 0.000 0.752 197 L CB -0.861 41.197 42.059 -0.003 0.000 0.896 197 L HN 0.200 nan 8.230 nan 0.000 0.433 198 I N -0.987 119.555 120.570 -0.047 0.000 2.286 198 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 198 I C 2.441 178.509 176.117 -0.083 0.000 1.104 198 I CA 0.666 61.941 61.300 -0.043 0.000 1.397 198 I CB -0.109 37.899 38.000 0.013 0.000 1.072 198 I HN 0.164 nan 8.210 nan 0.000 0.417 199 L N 0.351 121.474 121.223 -0.167 0.000 2.042 199 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 199 L C 2.580 179.387 176.870 -0.106 0.000 1.076 199 L CA 1.337 56.075 54.840 -0.169 0.000 0.749 199 L CB -0.626 41.260 42.059 -0.290 0.000 0.893 199 L HN 0.167 nan 8.230 nan 0.000 0.432 200 K N 0.367 120.707 120.400 -0.099 0.000 2.026 200 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 200 K C 2.112 178.682 176.600 -0.049 0.000 1.048 200 K CA 1.546 57.795 56.287 -0.064 0.000 0.929 200 K CB -0.482 31.986 32.500 -0.054 0.000 0.713 200 K HN 0.244 nan 8.250 nan 0.000 0.439 201 A N -0.198 122.593 122.820 -0.048 0.000 1.933 201 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 201 A C 1.561 179.124 177.584 -0.036 0.000 1.175 201 A CA 1.306 53.319 52.037 -0.041 0.000 0.628 201 A CB -0.355 18.619 19.000 -0.044 0.000 0.814 201 A HN 0.233 nan 8.150 nan 0.000 0.444 202 L N 0.312 121.513 121.223 -0.037 0.000 2.629 202 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 202 L C 0.200 177.055 176.870 -0.026 0.000 1.151 202 L CA 0.388 55.212 54.840 -0.027 0.000 0.924 202 L CB -0.688 41.358 42.059 -0.021 0.000 1.137 202 L HN 0.464 nan 8.230 nan 0.000 0.457 203 E N -0.986 119.195 120.200 -0.031 0.000 2.328 203 E HA -0.217 4.133 4.350 -0.000 0.000 0.233 203 E C 0.123 176.707 176.600 -0.027 0.000 1.219 203 E CA 0.864 57.248 56.400 -0.027 0.000 0.717 203 E CB -2.386 27.302 29.700 -0.019 0.000 1.210 203 E HN 0.437 nan 8.360 nan 0.000 0.381 204 T N -0.599 113.933 114.554 -0.036 0.000 2.807 204 T HA 0.711 5.061 4.350 -0.000 0.000 0.277 204 T C 0.243 174.918 174.700 -0.042 0.000 1.006 204 T CA -0.107 61.974 62.100 -0.032 0.000 1.006 204 T CB 2.103 70.954 68.868 -0.028 0.000 1.274 204 T HN 0.298 nan 8.240 nan 0.000 0.569 205 S N -0.864 114.819 115.700 -0.028 0.000 2.688 205 S HA 0.823 5.293 4.470 -0.000 0.000 0.275 205 S C -1.456 173.147 174.600 0.005 0.000 1.175 205 S CA -0.839 57.349 58.200 -0.019 0.000 0.818 205 S CB 1.158 64.355 63.200 -0.006 0.000 1.157 205 S HN 1.167 nan 8.310 nan 0.000 0.482 206 V N -0.681 119.255 119.914 0.036 0.000 2.888 206 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 206 V C -1.401 174.721 176.094 0.047 0.000 1.114 206 V CA -1.137 61.191 62.300 0.048 0.000 0.940 206 V CB 1.447 33.332 31.823 0.104 0.000 1.021 206 V HN 1.006 nan 8.190 nan 0.000 0.426 207 D N 2.633 123.044 120.400 0.018 0.000 2.399 207 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 207 D C 0.324 176.641 176.300 0.029 0.000 1.133 207 D CA -0.468 53.541 54.000 0.015 0.000 0.890 207 D CB 1.020 41.815 40.800 -0.008 0.000 1.201 207 D HN 0.693 nan 8.370 nan 0.000 0.432 208 L N 1.165 122.412 121.223 0.040 0.000 2.543 208 L HA 0.006 4.346 4.340 -0.000 0.000 0.285 208 L C 0.656 177.550 176.870 0.040 0.000 1.236 208 L CA -0.251 54.624 54.840 0.057 0.000 0.871 208 L CB 0.105 42.196 42.059 0.054 0.000 1.121 208 L HN 0.434 nan 8.230 nan 0.000 0.501 209 I N 1.120 121.729 120.570 0.066 0.000 2.638 209 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 209 I C 0.385 176.552 176.117 0.083 0.000 1.088 209 I CA -0.360 60.980 61.300 0.066 0.000 1.397 209 I CB 1.262 39.365 38.000 0.171 0.000 1.414 209 I HN 0.604 nan 8.210 nan 0.000 0.566 210 T N -0.143 114.442 114.554 0.052 0.000 2.907 210 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 210 T C 1.084 175.850 174.700 0.110 0.000 1.066 210 T CA -0.060 62.076 62.100 0.059 0.000 1.012 210 T CB 1.499 70.369 68.868 0.004 0.000 1.184 210 T HN 0.822 nan 8.240 nan 0.000 0.522 211 T N -1.430 113.187 114.554 0.105 0.000 2.759 211 T HA 0.010 4.360 4.350 -0.000 0.000 0.269 211 T C 2.310 177.065 174.700 0.092 0.000 1.042 211 T CA 1.552 63.736 62.100 0.141 0.000 1.140 211 T CB -1.351 67.570 68.868 0.088 0.000 0.864 211 T HN 0.923 nan 8.240 nan 0.000 0.455 212 G N 1.534 110.340 108.800 0.010 0.000 2.462 212 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 212 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 212 G C 1.246 176.055 174.900 -0.152 0.000 1.121 212 G CA 0.851 45.924 45.100 -0.044 0.000 0.758 212 G HN 0.468 nan 8.290 nan 0.000 0.559 213 D N -0.184 120.058 120.400 -0.263 0.000 2.354 213 D HA -0.032 4.608 4.640 -0.000 0.000 0.216 213 D C 1.278 176.987 176.300 -0.985 0.000 0.970 213 D CA 0.689 54.329 54.000 -0.600 0.000 0.905 213 D CB -0.088 40.245 40.800 -0.778 0.000 0.903 213 D HN 0.480 nan 8.370 nan 0.000 0.508 214 F N -1.561 118.213 119.950 -0.294 0.000 2.789 214 F HA 0.198 4.725 4.527 -0.000 0.000 0.320 214 F C 1.814 177.333 175.800 -0.468 0.000 1.079 214 F CA -0.388 57.242 58.000 -0.617 0.000 1.205 214 F CB -0.106 38.290 39.000 -1.007 0.000 1.046 214 F HN -0.233 nan 8.300 nan 0.000 0.586 215 M N 0.429 119.997 119.600 -0.055 0.000 2.106 215 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 215 M C 2.550 178.868 176.300 0.031 0.000 1.068 215 M CA 1.586 56.913 55.300 0.044 0.000 1.100 215 M CB -0.788 31.836 32.600 0.040 0.000 1.351 215 M HN 0.154 nan 8.290 nan 0.000 0.404 216 S N -0.510 115.166 115.700 -0.039 0.000 2.363 216 S HA -0.207 4.263 4.470 -0.000 0.000 0.218 216 S C 2.181 176.790 174.600 0.016 0.000 1.035 216 S CA 1.766 59.955 58.200 -0.018 0.000 1.043 216 S CB -0.372 62.794 63.200 -0.056 0.000 0.986 216 S HN 0.520 nan 8.310 nan 0.000 0.423 217 R N -0.893 119.591 120.500 -0.027 0.000 2.103 217 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 217 R C 2.137 178.565 176.300 0.213 0.000 1.142 217 R CA 1.875 58.003 56.100 0.047 0.000 0.960 217 R CB -0.497 29.804 30.300 0.001 0.000 0.858 217 R HN 0.446 nan 8.270 nan 0.000 0.439 218 F N 0.556 120.563 119.950 0.095 0.000 2.046 218 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 218 F C 2.670 178.506 175.800 0.059 0.000 1.123 218 F CA 0.704 58.754 58.000 0.083 0.000 1.199 218 F CB -1.357 37.704 39.000 0.101 0.000 0.972 218 F HN 0.130 nan 8.300 nan 0.000 0.474 219 C N -0.586 118.871 119.300 0.262 0.000 2.403 219 C HA -0.193 4.267 4.460 -0.000 0.000 0.279 219 C C 3.223 178.281 174.990 0.114 0.000 1.269 219 C CA 1.412 60.523 59.018 0.154 0.000 1.774 219 C CB -1.371 26.440 27.740 0.118 0.000 1.993 219 C HN 0.608 nan 8.230 nan 0.000 0.496 220 S N 1.345 117.111 115.700 0.111 0.000 2.338 220 S HA -0.168 4.302 4.470 -0.000 0.000 0.218 220 S C 1.590 176.239 174.600 0.082 0.000 1.032 220 S CA 1.837 60.085 58.200 0.080 0.000 0.999 220 S CB -0.724 62.517 63.200 0.068 0.000 0.905 220 S HN 0.764 nan 8.310 nan 0.000 0.439 221 N N 0.763 119.528 118.700 0.108 0.000 2.348 221 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 221 N C 1.267 176.814 175.510 0.063 0.000 1.019 221 N CA 1.036 54.139 53.050 0.088 0.000 0.880 221 N CB -0.248 38.309 38.487 0.117 0.000 0.965 221 N HN 0.420 nan 8.380 nan 0.000 0.437 222 L N 0.380 121.645 121.223 0.070 0.000 2.607 222 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 222 L C 0.167 177.064 176.870 0.046 0.000 1.123 222 L CA -0.344 54.526 54.840 0.049 0.000 0.890 222 L CB 0.014 42.106 42.059 0.055 0.000 1.103 222 L HN 0.201 nan 8.230 nan 0.000 0.468 223 C N 1.101 120.430 119.300 0.048 0.000 4.167 223 C HA -0.187 4.273 4.460 -0.000 0.000 0.302 223 C C 0.594 175.609 174.990 0.041 0.000 1.384 223 C CA -0.169 58.873 59.018 0.040 0.000 2.041 223 C CB -3.176 24.582 27.740 0.030 0.000 1.303 223 C HN 0.305 nan 8.230 nan 0.000 0.718 224 L N 2.630 123.884 121.223 0.051 0.000 2.309 224 L HA 0.522 4.862 4.340 -0.000 0.000 0.282 224 L C -1.324 175.576 176.870 0.050 0.000 1.036 224 L CA -1.478 53.394 54.840 0.052 0.000 0.806 224 L CB 1.045 43.143 42.059 0.065 0.000 1.220 224 L HN 0.101 nan 8.230 nan 0.000 0.429 225 P HA 0.034 nan 4.420 nan 0.000 0.267 225 P C -0.281 177.048 177.300 0.048 0.000 1.205 225 P CA -0.307 62.817 63.100 0.039 0.000 0.765 225 P CB 0.754 32.473 31.700 0.031 0.000 0.828 226 K N 2.594 123.017 120.400 0.039 0.000 2.242 226 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 226 K C 1.982 178.615 176.600 0.055 0.000 1.045 226 K CA 1.948 58.260 56.287 0.041 0.000 0.930 226 K CB -0.622 31.895 32.500 0.028 0.000 0.726 226 K HN 0.474 nan 8.250 nan 0.000 0.462 227 Q N 0.177 120.011 119.800 0.057 0.000 2.084 227 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 227 Q C 2.117 178.206 176.000 0.148 0.000 0.978 227 Q CA 1.516 57.369 55.803 0.083 0.000 0.844 227 Q CB -0.263 28.505 28.738 0.049 0.000 0.898 227 Q HN 0.163 nan 8.270 nan 0.000 0.426 228 V N 0.540 120.538 119.914 0.141 0.000 2.323 228 V HA -0.271 3.849 4.120 -0.000 0.000 0.244 228 V C 2.337 178.494 176.094 0.104 0.000 1.041 228 V CA 1.927 64.325 62.300 0.163 0.000 1.025 228 V CB -0.833 31.069 31.823 0.133 0.000 0.656 228 V HN 0.406 nan 8.190 nan 0.000 0.451 229 Q N -0.243 119.608 119.800 0.085 0.000 2.133 229 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 229 Q C 2.226 178.263 176.000 0.062 0.000 0.991 229 Q CA 2.301 58.147 55.803 0.071 0.000 0.867 229 Q CB -0.179 28.596 28.738 0.062 0.000 0.911 229 Q HN 0.596 nan 8.270 nan 0.000 0.417 230 M N -0.526 119.115 119.600 0.068 0.000 2.175 230 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 230 M C 2.310 178.653 176.300 0.072 0.000 1.063 230 M CA 1.212 56.550 55.300 0.064 0.000 1.119 230 M CB -0.235 32.402 32.600 0.061 0.000 1.377 230 M HN 0.369 nan 8.290 nan 0.000 0.415 231 A N 0.744 123.610 122.820 0.077 0.000 1.865 231 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 231 A C 2.383 179.918 177.584 -0.082 0.000 1.191 231 A CA 2.126 54.160 52.037 -0.004 0.000 0.623 231 A CB -1.145 17.815 19.000 -0.066 0.000 0.826 231 A HN 0.475 nan 8.150 nan 0.000 0.444 232 A N -0.766 122.020 122.820 -0.056 0.000 1.859 232 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 232 A C 2.320 179.887 177.584 -0.029 0.000 1.209 232 A CA 2.867 54.871 52.037 -0.056 0.000 0.639 232 A CB -1.724 17.288 19.000 0.020 0.000 0.835 232 A HN 0.494 nan 8.150 nan 0.000 0.450 233 T N -1.146 113.420 114.554 0.021 0.000 2.649 233 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 233 T C 1.856 176.579 174.700 0.039 0.000 1.036 233 T CA 2.247 64.368 62.100 0.034 0.000 1.157 233 T CB -0.555 68.340 68.868 0.044 0.000 0.861 233 T HN 0.778 nan 8.240 nan 0.000 0.445 234 H N 1.166 120.203 119.070 -0.054 0.000 2.299 234 H HA 0.068 4.624 4.556 -0.000 0.000 0.302 234 H C 2.059 177.331 175.328 -0.092 0.000 1.078 234 H CA 1.426 57.439 56.048 -0.059 0.000 1.323 234 H CB -0.645 29.087 29.762 -0.051 0.000 1.381 234 H HN 0.362 nan 8.280 nan 0.000 0.498 235 I N 0.428 120.842 120.570 -0.261 0.000 2.151 235 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 235 I C 2.780 178.762 176.117 -0.226 0.000 1.080 235 I CA 1.269 62.360 61.300 -0.348 0.000 1.339 235 I CB -0.732 37.033 38.000 -0.392 0.000 1.039 235 I HN 0.431 nan 8.210 nan 0.000 0.409 236 A N 1.047 123.790 122.820 -0.129 0.000 1.851 236 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 236 A C 2.504 180.046 177.584 -0.070 0.000 1.195 236 A CA 2.163 54.162 52.037 -0.063 0.000 0.622 236 A CB -0.843 18.154 19.000 -0.005 0.000 0.831 236 A HN 0.394 nan 8.150 nan 0.000 0.444 237 R N -0.504 119.954 120.500 -0.070 0.000 2.096 237 R HA -0.244 4.095 4.340 -0.000 0.000 0.240 237 R C 2.187 178.432 176.300 -0.092 0.000 1.139 237 R CA 2.270 58.336 56.100 -0.056 0.000 0.952 237 R CB -0.310 29.976 30.300 -0.023 0.000 0.854 237 R HN 0.362 nan 8.270 nan 0.000 0.436 238 K N 0.378 120.664 120.400 -0.190 0.000 2.009 238 K HA -0.082 4.237 4.320 -0.000 0.000 0.210 238 K C 1.942 178.470 176.600 -0.121 0.000 1.049 238 K CA 1.887 58.057 56.287 -0.196 0.000 0.929 238 K CB -0.644 31.633 32.500 -0.372 0.000 0.714 238 K HN 0.329 nan 8.250 nan 0.000 0.440 239 A N -0.003 122.742 122.820 -0.125 0.000 1.896 239 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 239 A C 2.382 179.938 177.584 -0.047 0.000 1.206 239 A CA 2.421 54.410 52.037 -0.080 0.000 0.647 239 A CB -1.092 17.865 19.000 -0.071 0.000 0.828 239 A HN 0.147 nan 8.150 nan 0.000 0.455 240 V N -0.451 119.441 119.914 -0.037 0.000 2.515 240 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 240 V C 2.388 178.472 176.094 -0.017 0.000 1.058 240 V CA 2.157 64.447 62.300 -0.017 0.000 1.064 240 V CB -0.735 31.085 31.823 -0.005 0.000 0.675 240 V HN 0.650 nan 8.190 nan 0.000 0.461 241 E N -0.138 120.047 120.200 -0.026 0.000 2.085 241 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 241 E C 1.653 178.243 176.600 -0.017 0.000 0.994 241 E CA 1.092 57.481 56.400 -0.019 0.000 0.801 241 E CB -0.060 29.626 29.700 -0.023 0.000 0.743 241 E HN 0.346 nan 8.360 nan 0.000 0.453 242 L N 0.750 121.957 121.223 -0.026 0.000 2.627 242 L HA 0.017 4.357 4.340 -0.000 0.000 0.233 242 L C 0.098 176.959 176.870 -0.016 0.000 1.144 242 L CA 0.514 55.341 54.840 -0.021 0.000 0.892 242 L CB -0.503 41.538 42.059 -0.029 0.000 1.039 242 L HN 0.035 nan 8.230 nan 0.000 0.442 243 D N -0.501 119.892 120.400 -0.013 0.000 2.697 243 D HA -0.246 4.394 4.640 -0.000 0.000 0.238 243 D C 0.959 177.253 176.300 -0.009 0.000 1.152 243 D CA 0.562 54.557 54.000 -0.007 0.000 0.666 243 D CB -0.863 39.935 40.800 -0.003 0.000 1.037 243 D HN 0.300 nan 8.370 nan 0.000 0.423 244 L N -0.738 120.477 121.223 -0.014 0.000 2.416 244 L HA 0.056 4.396 4.340 -0.000 0.000 0.216 244 L C 1.515 178.381 176.870 -0.006 0.000 1.098 244 L CA 0.593 55.425 54.840 -0.014 0.000 0.840 244 L CB 0.243 42.287 42.059 -0.025 0.000 0.981 244 L HN 0.250 nan 8.230 nan 0.000 0.462 245 V N -2.543 117.370 119.914 -0.002 0.000 2.572 245 V HA 0.367 4.487 4.120 -0.000 0.000 0.274 245 V C -2.480 173.620 176.094 0.010 0.000 1.075 245 V CA -1.666 60.638 62.300 0.006 0.000 1.237 245 V CB -0.404 31.425 31.823 0.010 0.000 1.517 245 V HN -0.040 nan 8.190 nan 0.000 0.616 246 P HA 0.259 nan 4.420 nan 0.000 0.268 246 P C 1.169 178.478 177.300 0.015 0.000 1.204 246 P CA 1.763 64.870 63.100 0.012 0.000 0.768 246 P CB 1.331 33.036 31.700 0.009 0.000 0.842 247 G N 2.620 111.431 108.800 0.019 0.000 2.267 247 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 247 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 247 G C 0.439 175.353 174.900 0.022 0.000 0.998 247 G CA -0.246 44.867 45.100 0.021 0.000 0.620 247 G HN 0.601 nan 8.290 nan 0.000 0.529 248 R N 1.025 121.538 120.500 0.021 0.000 2.641 248 R HA 0.473 4.813 4.340 -0.000 0.000 0.269 248 R C 0.741 177.058 176.300 0.029 0.000 1.074 248 R CA 0.330 56.443 56.100 0.022 0.000 1.133 248 R CB 0.774 31.087 30.300 0.020 0.000 1.029 248 R HN 0.406 nan 8.270 nan 0.000 0.488 249 S N 1.835 117.550 115.700 0.026 0.000 2.549 249 S HA 0.128 4.597 4.470 -0.000 0.000 0.279 249 S C -1.481 173.141 174.600 0.038 0.000 1.321 249 S CA -1.355 56.864 58.200 0.033 0.000 1.054 249 S CB 0.733 63.945 63.200 0.020 0.000 0.899 249 S HN 0.263 nan 8.310 nan 0.000 0.497 250 P HA -0.111 nan 4.420 nan 0.000 0.216 250 P C 1.145 178.490 177.300 0.075 0.000 1.150 250 P CA 1.323 64.475 63.100 0.087 0.000 0.843 250 P CB -0.026 31.759 31.700 0.142 0.000 0.787 251 I N -1.345 119.220 120.570 -0.008 0.000 2.315 251 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 251 I C 2.129 178.247 176.117 0.003 0.000 1.117 251 I CA 1.281 62.528 61.300 -0.089 0.000 1.404 251 I CB -0.696 37.136 38.000 -0.280 0.000 1.071 251 I HN -0.056 nan 8.210 nan 0.000 0.419 252 S N 0.717 116.415 115.700 -0.003 0.000 2.355 252 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 252 S C 2.158 176.777 174.600 0.031 0.000 1.031 252 S CA 1.227 59.427 58.200 0.000 0.000 0.993 252 S CB -0.361 62.839 63.200 -0.001 0.000 0.859 252 S HN 0.222 nan 8.310 nan 0.000 0.453 253 V N 2.322 122.263 119.914 0.044 0.000 2.343 253 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 253 V C 2.668 178.808 176.094 0.077 0.000 1.051 253 V CA 1.637 63.970 62.300 0.055 0.000 1.036 253 V CB -1.380 30.470 31.823 0.045 0.000 0.654 253 V HN 0.531 nan 8.190 nan 0.000 0.451 254 A N 0.354 123.238 122.820 0.107 0.000 1.865 254 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 254 A C 2.490 180.167 177.584 0.154 0.000 1.191 254 A CA 2.439 54.572 52.037 0.159 0.000 0.623 254 A CB -1.044 18.112 19.000 0.260 0.000 0.826 254 A HN 0.601 nan 8.150 nan 0.000 0.444 255 A N -0.283 122.609 122.820 0.121 0.000 1.917 255 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 255 A C 2.518 180.150 177.584 0.080 0.000 1.182 255 A CA 2.561 54.630 52.037 0.054 0.000 0.633 255 A CB -1.082 17.895 19.000 -0.040 0.000 0.819 255 A HN 1.173 nan 8.150 nan 0.000 0.448 256 A N -0.361 122.515 122.820 0.093 0.000 1.898 256 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 256 A C 2.533 180.248 177.584 0.218 0.000 1.181 256 A CA 2.068 54.207 52.037 0.170 0.000 0.620 256 A CB -1.073 18.030 19.000 0.171 0.000 0.819 256 A HN 1.097 nan 8.150 nan 0.000 0.442 257 A N 0.242 123.138 122.820 0.126 0.000 1.865 257 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 257 A C 2.132 179.753 177.584 0.062 0.000 1.191 257 A CA 1.648 53.719 52.037 0.057 0.000 0.623 257 A CB -0.714 18.295 19.000 0.016 0.000 0.826 257 A HN 0.505 nan 8.150 nan 0.000 0.444 258 I N -2.123 118.507 120.570 0.101 0.000 2.163 258 I HA -0.305 3.864 4.170 -0.000 0.000 0.243 258 I C 2.499 178.687 176.117 0.117 0.000 1.085 258 I CA 2.084 63.445 61.300 0.101 0.000 1.347 258 I CB -0.559 37.518 38.000 0.127 0.000 1.044 258 I HN 0.565 nan 8.210 nan 0.000 0.408 259 Y N 1.161 121.469 120.300 0.013 0.000 2.097 259 Y HA -0.365 4.185 4.550 -0.000 0.000 0.282 259 Y C 2.807 178.724 175.900 0.028 0.000 1.152 259 Y CA 2.077 60.164 58.100 -0.023 0.000 1.136 259 Y CB -0.139 38.257 38.460 -0.106 0.000 0.975 259 Y HN 0.038 nan 8.280 nan 0.000 0.498 260 M N -0.174 119.535 119.600 0.182 0.000 2.065 260 M HA -0.259 4.221 4.480 -0.000 0.000 0.259 260 M C 2.350 178.722 176.300 0.120 0.000 1.069 260 M CA 2.192 57.621 55.300 0.215 0.000 1.110 260 M CB -0.408 32.359 32.600 0.279 0.000 1.328 260 M HN 0.439 nan 8.290 nan 0.000 0.405 261 A N 0.025 122.847 122.820 0.003 0.000 1.841 261 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 261 A C 2.225 179.871 177.584 0.104 0.000 1.199 261 A CA 2.840 54.885 52.037 0.012 0.000 0.621 261 A CB -1.540 17.427 19.000 -0.055 0.000 0.835 261 A HN 0.727 nan 8.150 nan 0.000 0.445 262 S N -0.875 114.849 115.700 0.041 0.000 2.387 262 S HA -0.269 4.201 4.470 -0.000 0.000 0.230 262 S C 1.823 176.413 174.600 -0.017 0.000 1.035 262 S CA 1.808 60.020 58.200 0.021 0.000 1.014 262 S CB -0.542 62.653 63.200 -0.008 0.000 0.836 262 S HN 0.568 nan 8.310 nan 0.000 0.466 263 Q N 0.442 120.176 119.800 -0.109 0.000 2.436 263 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 263 Q C 2.099 178.124 176.000 0.042 0.000 0.965 263 Q CA 1.020 56.746 55.803 -0.129 0.000 0.910 263 Q CB -0.398 28.137 28.738 -0.339 0.000 0.980 263 Q HN 0.807 nan 8.270 nan 0.000 0.491 264 A N -0.355 122.556 122.820 0.151 0.000 2.267 264 A HA 0.182 4.502 4.320 -0.000 0.000 0.213 264 A C 0.983 178.708 177.584 0.234 0.000 1.192 264 A CA 0.005 52.176 52.037 0.223 0.000 0.851 264 A CB 0.448 19.578 19.000 0.215 0.000 0.881 264 A HN 0.088 nan 8.150 nan 0.000 0.494 265 S N -1.992 113.816 115.700 0.180 0.000 2.766 265 S HA 0.602 5.072 4.470 -0.000 0.000 0.307 265 S C 1.336 175.970 174.600 0.056 0.000 1.121 265 S CA -0.019 58.255 58.200 0.124 0.000 0.980 265 S CB 1.594 64.880 63.200 0.143 0.000 1.159 265 S HN 0.485 nan 8.310 nan 0.000 0.546 266 A N 0.758 123.595 122.820 0.028 0.000 2.016 266 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 266 A C 0.956 178.550 177.584 0.016 0.000 1.162 266 A CA 0.657 52.703 52.037 0.015 0.000 0.662 266 A CB -0.240 18.761 19.000 0.001 0.000 0.812 266 A HN 0.720 nan 8.150 nan 0.000 0.450 267 E N 1.497 121.712 120.200 0.024 0.000 2.325 267 E HA 0.171 4.521 4.350 -0.000 0.000 0.295 267 E C -0.804 175.808 176.600 0.021 0.000 1.461 267 E CA -0.217 56.197 56.400 0.023 0.000 1.698 267 E CB -0.519 29.198 29.700 0.029 0.000 1.496 267 E HN 0.440 nan 8.360 nan 0.000 0.474 268 K N 1.448 121.852 120.400 0.007 0.000 2.414 268 K HA 0.187 4.507 4.320 -0.000 0.000 0.272 268 K C 0.404 176.997 176.600 -0.012 0.000 0.993 268 K CA -0.083 56.192 56.287 -0.020 0.000 0.964 268 K CB 0.711 33.188 32.500 -0.039 0.000 0.925 268 K HN 0.076 nan 8.250 nan 0.000 0.487 269 R N 0.630 121.118 120.500 -0.021 0.000 2.854 269 R HA 0.315 4.655 4.340 -0.000 0.000 0.271 269 R C -0.368 175.986 176.300 0.090 0.000 0.994 269 R CA -0.801 55.318 56.100 0.031 0.000 0.945 269 R CB 1.849 32.181 30.300 0.052 0.000 1.194 269 R HN 0.585 nan 8.270 nan 0.000 0.476 270 T N 0.556 115.176 114.554 0.109 0.000 2.882 270 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 270 T C 1.263 176.041 174.700 0.131 0.000 0.992 270 T CA -0.142 62.051 62.100 0.155 0.000 1.076 270 T CB 0.970 69.873 68.868 0.059 0.000 0.961 270 T HN 0.421 nan 8.240 nan 0.000 0.490 271 Q N 2.006 121.829 119.800 0.038 0.000 2.096 271 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 271 Q C 1.963 177.876 176.000 -0.145 0.000 0.993 271 Q CA 2.042 57.682 55.803 -0.273 0.000 0.862 271 Q CB -0.088 28.378 28.738 -0.453 0.000 0.915 271 Q HN 0.512 nan 8.270 nan 0.000 0.416 272 K N 0.741 121.086 120.400 -0.091 0.000 2.057 272 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 272 K C 1.682 178.243 176.600 -0.064 0.000 1.049 272 K CA 1.573 57.814 56.287 -0.076 0.000 0.931 272 K CB 0.025 32.494 32.500 -0.053 0.000 0.714 272 K HN 0.211 nan 8.250 nan 0.000 0.440 273 E N -0.041 120.137 120.200 -0.036 0.000 2.038 273 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 273 E C 2.002 178.565 176.600 -0.062 0.000 1.000 273 E CA 1.735 58.116 56.400 -0.032 0.000 0.803 273 E CB -0.200 29.498 29.700 -0.002 0.000 0.750 273 E HN 0.288 nan 8.360 nan 0.000 0.448 274 I N 0.765 121.303 120.570 -0.054 0.000 2.163 274 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 274 I C 2.638 178.644 176.117 -0.185 0.000 1.085 274 I CA 1.302 62.542 61.300 -0.101 0.000 1.347 274 I CB -1.015 36.961 38.000 -0.041 0.000 1.044 274 I HN 0.203 nan 8.210 nan 0.000 0.408 275 G N 0.991 109.697 108.800 -0.157 0.000 2.469 275 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 275 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 275 G C 1.230 176.027 174.900 -0.170 0.000 1.150 275 G CA 1.264 46.263 45.100 -0.170 0.000 0.763 275 G HN 0.318 nan 8.290 nan 0.000 0.561 276 D N 0.357 120.677 120.400 -0.133 0.000 2.117 276 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 276 D C 2.431 178.647 176.300 -0.140 0.000 0.987 276 D CA 0.561 54.496 54.000 -0.109 0.000 0.829 276 D CB -0.184 40.573 40.800 -0.072 0.000 0.961 276 D HN 0.341 nan 8.370 nan 0.000 0.460 277 I N 0.796 121.252 120.570 -0.189 0.000 2.286 277 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 277 I C 2.279 178.087 176.117 -0.515 0.000 1.104 277 I CA 0.897 62.051 61.300 -0.243 0.000 1.397 277 I CB -0.061 37.813 38.000 -0.210 0.000 1.072 277 I HN -0.092 nan 8.210 nan 0.000 0.417 278 A N -0.188 122.183 122.820 -0.749 0.000 2.066 278 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 278 A C 1.879 179.212 177.584 -0.418 0.000 1.157 278 A CA 0.922 52.309 52.037 -1.083 0.000 0.670 278 A CB -0.890 17.633 19.000 -0.797 0.000 0.804 278 A HN 0.604 nan 8.150 nan 0.000 0.453 279 G N -1.140 107.506 108.800 -0.256 0.000 2.182 279 G HA2 0.008 3.968 3.960 -0.000 0.000 0.248 279 G HA3 0.008 3.968 3.960 -0.000 0.000 0.248 279 G C 0.169 175.001 174.900 -0.113 0.000 1.042 279 G CA 0.694 45.717 45.100 -0.128 0.000 0.775 279 G HN 1.910 nan 8.290 nan 0.000 0.501 280 V N -3.208 116.624 119.914 -0.137 0.000 2.914 280 V HA 0.978 5.098 4.120 -0.000 0.000 0.314 280 V C 0.402 176.434 176.094 -0.103 0.000 1.084 280 V CA -0.507 61.729 62.300 -0.106 0.000 0.963 280 V CB 1.850 33.609 31.823 -0.108 0.000 1.025 280 V HN 1.854 nan 8.190 nan 0.000 0.432 281 A N 2.554 125.324 122.820 -0.083 0.000 2.425 281 A HA 0.480 4.800 4.320 -0.000 0.000 0.249 281 A C 0.985 178.508 177.584 -0.102 0.000 1.084 281 A CA 0.300 52.287 52.037 -0.083 0.000 0.781 281 A CB 0.172 19.134 19.000 -0.064 0.000 1.019 281 A HN 1.240 nan 8.150 nan 0.000 0.490 282 D N 1.942 122.272 120.400 -0.116 0.000 2.263 282 D HA -0.184 4.456 4.640 -0.000 0.000 0.208 282 D C 1.501 177.714 176.300 -0.145 0.000 0.971 282 D CA 1.472 55.378 54.000 -0.157 0.000 0.867 282 D CB -0.882 39.815 40.800 -0.171 0.000 0.929 282 D HN 0.518 nan 8.370 nan 0.000 0.492 283 V N -0.728 119.126 119.914 -0.099 0.000 2.591 283 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 283 V C 1.977 178.032 176.094 -0.065 0.000 1.053 283 V CA 1.917 64.170 62.300 -0.077 0.000 1.068 283 V CB -0.855 30.936 31.823 -0.054 0.000 0.689 283 V HN 0.125 nan 8.190 nan 0.000 0.462 284 T N 1.394 115.909 114.554 -0.065 0.000 2.746 284 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 284 T C 1.817 176.487 174.700 -0.050 0.000 1.039 284 T CA 2.364 64.434 62.100 -0.049 0.000 1.142 284 T CB -0.389 68.448 68.868 -0.052 0.000 0.866 284 T HN 0.540 nan 8.240 nan 0.000 0.444 285 I N 0.741 121.257 120.570 -0.091 0.000 2.226 285 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 285 I C 2.721 178.793 176.117 -0.075 0.000 1.100 285 I CA 1.318 62.554 61.300 -0.105 0.000 1.374 285 I CB -0.395 37.472 38.000 -0.222 0.000 1.057 285 I HN 0.157 nan 8.210 nan 0.000 0.413 286 R N 0.362 120.795 120.500 -0.112 0.000 2.127 286 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 286 R C 2.283 178.623 176.300 0.066 0.000 1.134 286 R CA 1.254 57.331 56.100 -0.038 0.000 0.975 286 R CB -0.362 29.896 30.300 -0.070 0.000 0.865 286 R HN 0.482 nan 8.270 nan 0.000 0.447 287 Q N 0.123 119.939 119.800 0.027 0.000 2.020 287 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 287 Q C 2.078 178.110 176.000 0.054 0.000 0.982 287 Q CA 1.897 57.721 55.803 0.035 0.000 0.838 287 Q CB 0.133 28.878 28.738 0.011 0.000 0.899 287 Q HN 0.241 nan 8.270 nan 0.000 0.423 288 S N -0.361 115.374 115.700 0.057 0.000 2.387 288 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 288 S C 1.509 176.168 174.600 0.098 0.000 1.026 288 S CA 0.826 59.064 58.200 0.062 0.000 0.972 288 S CB -0.383 62.850 63.200 0.054 0.000 0.814 288 S HN 0.442 nan 8.310 nan 0.000 0.477 289 Y N 2.759 123.070 120.300 0.018 0.000 2.165 289 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 289 Y C 2.207 178.161 175.900 0.090 0.000 1.155 289 Y CA 1.514 59.649 58.100 0.059 0.000 1.164 289 Y CB -0.245 38.239 38.460 0.041 0.000 0.978 289 Y HN 0.088 nan 8.280 nan 0.000 0.513 290 R N -0.283 120.262 120.500 0.076 0.000 2.152 290 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 290 R C 2.156 178.459 176.300 0.005 0.000 1.117 290 R CA 1.528 57.641 56.100 0.022 0.000 0.981 290 R CB -0.361 29.984 30.300 0.074 0.000 0.870 290 R HN 0.398 nan 8.270 nan 0.000 0.451 291 L N 0.533 121.756 121.223 0.000 0.000 2.270 291 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 291 L C 2.301 179.154 176.870 -0.029 0.000 1.104 291 L CA 0.719 55.556 54.840 -0.004 0.000 0.804 291 L CB -0.151 41.910 42.059 0.004 0.000 0.937 291 L HN 0.243 nan 8.230 nan 0.000 0.450 292 I N -5.025 115.511 120.570 -0.056 0.000 3.035 292 I HA -0.153 4.017 4.170 -0.000 0.000 0.271 292 I C 2.587 178.651 176.117 -0.089 0.000 1.190 292 I CA 0.502 61.760 61.300 -0.070 0.000 1.472 292 I CB -0.601 37.361 38.000 -0.063 0.000 1.116 292 I HN 0.014 nan 8.210 nan 0.000 0.443 293 Y N 3.618 123.719 120.300 -0.333 0.000 2.139 293 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 293 Y C -0.569 175.250 175.900 -0.134 0.000 1.179 293 Y CA 1.860 59.760 58.100 -0.333 0.000 1.161 293 Y CB -1.890 36.290 38.460 -0.466 0.000 0.970 293 Y HN 0.198 nan 8.280 nan 0.000 0.511 294 P HA -0.128 nan 4.420 nan 0.000 0.221 294 P C 0.625 177.806 177.300 -0.199 0.000 1.145 294 P CA 1.801 64.751 63.100 -0.249 0.000 0.795 294 P CB 0.051 31.687 31.700 -0.108 0.000 0.775 295 R N -1.809 118.606 120.500 -0.141 0.000 2.629 295 R HA 0.388 4.728 4.340 -0.000 0.000 0.386 295 R C 1.544 177.822 176.300 -0.038 0.000 1.071 295 R CA 0.159 56.209 56.100 -0.083 0.000 1.104 295 R CB 0.075 30.341 30.300 -0.057 0.000 1.370 295 R HN 0.056 nan 8.270 nan 0.000 0.574 296 A N 3.294 126.088 122.820 -0.043 0.000 1.896 296 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 296 A C -0.374 177.371 177.584 0.269 0.000 1.206 296 A CA 1.608 53.727 52.037 0.136 0.000 0.647 296 A CB -1.296 17.814 19.000 0.183 0.000 0.828 296 A HN 0.168 nan 8.150 nan 0.000 0.455 297 P HA -0.162 nan 4.420 nan 0.000 0.215 297 P C 0.440 177.843 177.300 0.171 0.000 1.153 297 P CA 1.512 64.694 63.100 0.136 0.000 0.853 297 P CB -0.331 31.373 31.700 0.007 0.000 0.788 298 D N -0.522 119.936 120.400 0.098 0.000 2.348 298 D HA -0.001 4.638 4.640 -0.000 0.000 0.216 298 D C 2.026 178.375 176.300 0.082 0.000 0.970 298 D CA 0.671 54.720 54.000 0.082 0.000 0.889 298 D CB 0.070 40.887 40.800 0.028 0.000 0.912 298 D HN 0.285 nan 8.370 nan 0.000 0.524 299 L N -0.392 120.878 121.223 0.079 0.000 2.202 299 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 299 L C 0.891 177.726 176.870 -0.058 0.000 1.083 299 L CA 0.144 54.943 54.840 -0.068 0.000 0.790 299 L CB -0.188 41.777 42.059 -0.158 0.000 0.942 299 L HN -0.143 nan 8.230 nan 0.000 0.452 300 F N 0.815 120.809 119.950 0.073 0.000 2.490 300 F HA 0.168 4.695 4.527 -0.000 0.000 0.336 300 F C -1.764 174.207 175.800 0.285 0.000 1.178 300 F CA -1.987 56.062 58.000 0.082 0.000 1.301 300 F CB -0.424 38.580 39.000 0.007 0.000 1.175 300 F HN -0.278 nan 8.300 nan 0.000 0.593 301 P HA 0.059 nan 4.420 nan 0.000 0.271 301 P C 0.701 178.143 177.300 0.237 0.000 1.220 301 P CA 0.094 63.259 63.100 0.109 0.000 0.768 301 P CB 0.647 32.355 31.700 0.013 0.000 0.848 302 T N -0.594 114.055 114.554 0.158 0.000 2.684 302 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 302 T C 0.507 175.319 174.700 0.187 0.000 1.032 302 T CA 1.635 63.837 62.100 0.169 0.000 1.155 302 T CB -0.844 68.082 68.868 0.097 0.000 0.857 302 T HN 0.275 nan 8.240 nan 0.000 0.457 303 D N 1.088 121.580 120.400 0.153 0.000 2.622 303 D HA 0.472 5.112 4.640 -0.000 0.000 0.262 303 D C -1.370 175.033 176.300 0.172 0.000 1.189 303 D CA -0.503 53.578 54.000 0.134 0.000 0.985 303 D CB -0.359 40.481 40.800 0.067 0.000 0.994 303 D HN 0.454 nan 8.370 nan 0.000 0.513 304 F N 1.101 121.103 119.950 0.087 0.000 2.458 304 F HA 0.337 4.864 4.527 -0.000 0.000 0.336 304 F C 0.311 176.085 175.800 -0.043 0.000 1.114 304 F CA -0.973 57.008 58.000 -0.032 0.000 0.987 304 F CB 1.333 40.237 39.000 -0.159 0.000 1.130 304 F HN -0.319 nan 8.300 nan 0.000 0.458 305 K N 7.240 127.018 120.400 -1.037 0.000 2.150 305 K HA 0.136 4.456 4.320 -0.000 0.000 0.261 305 K C -1.064 175.037 176.600 -0.832 0.000 1.127 305 K CA -0.209 55.675 56.287 -0.671 0.000 0.989 305 K CB -0.331 31.893 32.500 -0.460 0.000 1.475 305 K HN 0.560 nan 8.250 nan 0.000 0.391 306 F N 2.842 122.581 119.950 -0.352 0.000 2.516 306 F HA -0.089 4.438 4.527 -0.000 0.000 0.351 306 F C 1.808 177.568 175.800 -0.068 0.000 1.208 306 F CA 0.272 58.228 58.000 -0.073 0.000 1.073 306 F CB 0.178 39.173 39.000 -0.009 0.000 1.203 306 F HN 0.518 nan 8.300 nan 0.000 0.602 307 D N 1.782 122.204 120.400 0.038 0.000 2.104 307 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 307 D C 0.350 176.707 176.300 0.094 0.000 0.994 307 D CA 1.193 55.216 54.000 0.038 0.000 0.830 307 D CB 0.397 41.212 40.800 0.025 0.000 0.959 307 D HN 0.342 nan 8.370 nan 0.000 0.452 308 T N 3.050 117.696 114.554 0.154 0.000 2.779 308 T HA 0.364 4.714 4.350 -0.000 0.000 0.280 308 T C -2.423 172.412 174.700 0.226 0.000 0.987 308 T CA -1.342 60.846 62.100 0.147 0.000 0.966 308 T CB 2.232 71.175 68.868 0.125 0.000 0.933 308 T HN 0.051 nan 8.240 nan 0.000 0.442 309 P HA 0.058 nan 4.420 nan 0.000 0.269 309 P C 1.230 178.520 177.300 -0.017 0.000 1.209 309 P CA -0.235 62.857 63.100 -0.014 0.000 0.776 309 P CB 0.656 32.315 31.700 -0.068 0.000 0.876 310 V N 1.247 120.990 119.914 -0.285 0.000 2.363 310 V HA -0.290 3.830 4.120 -0.000 0.000 0.254 310 V C 1.856 177.977 176.094 0.045 0.000 1.074 310 V CA 2.331 64.558 62.300 -0.121 0.000 1.069 310 V CB -1.284 30.361 31.823 -0.296 0.000 0.659 310 V HN 0.480 nan 8.190 nan 0.000 0.455 311 D N 0.355 120.749 120.400 -0.010 0.000 2.075 311 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 311 D C 1.949 178.326 176.300 0.128 0.000 0.985 311 D CA 1.037 55.070 54.000 0.054 0.000 0.834 311 D CB -0.408 40.395 40.800 0.004 0.000 0.987 311 D HN 0.350 nan 8.370 nan 0.000 0.452 312 K N 0.713 121.166 120.400 0.089 0.000 2.664 312 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 312 K C 0.308 176.984 176.600 0.126 0.000 1.028 312 K CA -0.157 56.187 56.287 0.096 0.000 1.005 312 K CB -0.866 31.671 32.500 0.062 0.000 0.815 312 K HN 0.120 nan 8.250 nan 0.000 0.496 313 L N 2.260 123.600 121.223 0.194 0.000 2.456 313 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 313 L C -2.040 174.934 176.870 0.174 0.000 1.189 313 L CA -2.264 52.715 54.840 0.232 0.000 0.846 313 L CB -0.300 42.000 42.059 0.401 0.000 1.111 313 L HN -0.036 nan 8.230 nan 0.000 0.475 314 P HA -0.091 nan 4.420 nan 0.000 0.259 314 P C -1.013 176.251 177.300 -0.060 0.000 1.155 314 P CA 0.586 63.703 63.100 0.029 0.000 0.759 314 P CB 0.109 31.799 31.700 -0.017 0.000 0.753 315 Q N 2.564 122.320 119.800 -0.073 0.000 2.819 315 Q HA 0.194 4.534 4.340 -0.000 0.000 0.392 315 Q C -0.010 175.948 176.000 -0.071 0.000 1.088 315 Q CA -0.748 54.945 55.803 -0.183 0.000 1.062 315 Q CB 0.069 28.816 28.738 0.015 0.000 1.369 315 Q HN 0.328 nan 8.270 nan 0.000 0.434 316 L N 0.000 121.216 121.223 -0.012 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.866 54.840 0.043 0.000 0.813 316 L CB 0.000 42.129 42.059 0.117 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502