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 2p9p_1_B DATA FIRST_RESID 154 DATA SEQUENCE GVVVDSGDGV THICPVXXXX SLPHLTRRLD IAGRDITRYL IKLLLLRGYA DATA SEQUENCE FNHSADFETV RMIKEKLCYV GYNIEQEQKL ALETTVLVES YTLPDGRIIK DATA SEQUENCE VGGERFEAPE ALFQPHLINV EXVGVAELLF NTIQAXDIDT RSEFYKHIVL DATA SEQUENCE SGGSTMYPGL PSRLERELKQ LYLERVLKGD VEKLSKFKIR 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 154 G HA2 0.000 nan 3.960 nan 0.000 0.244 154 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 154 G C 0.000 175.096 174.900 0.326 0.000 0.946 154 G CA 0.000 45.397 45.100 0.494 0.000 0.502 155 V N 0.083 120.103 119.914 0.176 0.000 2.583 155 V HA 0.467 4.588 4.120 0.002 0.000 0.287 155 V C 0.259 176.377 176.094 0.040 0.000 1.051 155 V CA -0.480 61.781 62.300 -0.066 0.000 1.010 155 V CB 1.288 33.012 31.823 -0.166 0.000 0.988 155 V HN 0.574 nan 8.190 nan 0.000 0.478 156 V N 5.605 125.528 119.914 0.014 0.000 2.378 156 V HA 0.327 4.448 4.120 0.002 0.000 0.288 156 V C -0.085 176.035 176.094 0.043 0.000 1.016 156 V CA -0.546 61.780 62.300 0.042 0.000 0.840 156 V CB 1.712 33.558 31.823 0.039 0.000 0.994 156 V HN 0.624 nan 8.190 nan 0.000 0.431 157 V N 4.448 124.397 119.914 0.058 0.000 2.364 157 V HA 0.404 4.525 4.120 0.002 0.000 0.272 157 V C -0.138 175.997 176.094 0.068 0.000 1.036 157 V CA -0.176 62.161 62.300 0.061 0.000 0.880 157 V CB 1.437 33.297 31.823 0.062 0.000 0.991 157 V HN 0.880 nan 8.190 nan 0.000 0.460 158 D N 3.636 124.088 120.400 0.086 0.000 2.473 158 D HA 0.258 4.898 4.640 0.002 0.000 0.253 158 D C -0.914 175.452 176.300 0.110 0.000 1.233 158 D CA -0.016 54.042 54.000 0.095 0.000 0.908 158 D CB 2.016 42.875 40.800 0.097 0.000 1.170 158 D HN 0.482 nan 8.370 nan 0.000 0.558 159 S N 2.376 118.122 115.700 0.077 0.000 2.456 159 S HA 0.751 5.222 4.470 0.002 0.000 0.316 159 S C 0.200 174.841 174.600 0.068 0.000 1.089 159 S CA -0.368 57.869 58.200 0.062 0.000 1.101 159 S CB 1.178 64.411 63.200 0.055 0.000 0.995 159 S HN 0.527 nan 8.310 nan 0.000 0.468 160 G N 2.317 111.157 108.800 0.068 0.000 3.341 160 G HA2 0.488 4.449 3.960 0.002 0.000 0.177 160 G HA3 0.488 4.449 3.960 0.002 0.000 0.177 160 G C 0.597 175.533 174.900 0.060 0.000 1.236 160 G CA 0.373 45.510 45.100 0.061 0.000 0.888 160 G HN 0.669 nan 8.290 nan 0.000 0.644 161 D N -0.954 119.481 120.400 0.059 0.000 2.262 161 D HA 0.263 4.904 4.640 0.002 0.000 0.212 161 D C 2.158 178.495 176.300 0.062 0.000 0.964 161 D CA 1.571 55.612 54.000 0.068 0.000 0.875 161 D CB -0.372 40.468 40.800 0.066 0.000 0.996 161 D HN 0.564 nan 8.370 nan 0.000 0.497 162 G N -1.186 107.642 108.800 0.047 0.000 2.524 162 G HA2 0.390 4.351 3.960 0.002 0.000 0.210 162 G HA3 0.390 4.351 3.960 0.002 0.000 0.210 162 G C 0.624 175.526 174.900 0.004 0.000 1.187 162 G CA 1.126 46.243 45.100 0.029 0.000 0.825 162 G HN 0.728 nan 8.290 nan 0.000 0.558 163 V N -0.462 119.447 119.914 -0.008 0.000 3.130 163 V HA 0.686 4.807 4.120 0.002 0.000 0.310 163 V C -1.133 174.879 176.094 -0.137 0.000 1.158 163 V CA -0.585 61.655 62.300 -0.099 0.000 1.029 163 V CB 2.354 34.073 31.823 -0.172 0.000 1.057 163 V HN 0.177 nan 8.190 nan 0.000 0.436 164 T N 3.300 117.726 114.554 -0.213 0.000 2.779 164 T HA 0.662 5.013 4.350 0.002 0.000 0.280 164 T C -1.056 173.474 174.700 -0.282 0.000 0.987 164 T CA -0.065 61.943 62.100 -0.154 0.000 0.966 164 T CB 0.668 69.482 68.868 -0.091 0.000 0.933 164 T HN 0.792 nan 8.240 nan 0.000 0.442 165 H N 1.026 120.092 119.070 -0.007 0.000 2.676 165 H HA 0.714 5.271 4.556 0.001 0.000 0.352 165 H C -0.359 174.962 175.328 -0.011 0.000 1.193 165 H CA -0.926 55.117 56.048 -0.009 0.000 1.243 165 H CB 1.381 31.140 29.762 -0.005 0.000 1.751 165 H HN 0.404 nan 8.280 nan 0.000 0.567 166 I N 1.758 122.403 120.570 0.125 0.000 2.529 166 I HA 0.230 4.401 4.170 0.002 0.000 0.284 166 I C -1.067 175.064 176.117 0.022 0.000 1.088 166 I CA -0.527 60.802 61.300 0.049 0.000 1.062 166 I CB 1.067 39.078 38.000 0.017 0.000 1.218 166 I HN 0.579 nan 8.210 nan 0.000 0.442 167 C N 5.631 124.928 119.300 -0.005 0.000 2.344 167 C HA 0.501 4.962 4.460 0.002 0.000 0.326 167 C C -2.544 172.389 174.990 -0.094 0.000 1.201 167 C CA -2.060 56.937 59.018 -0.035 0.000 1.410 167 C CB 0.675 28.406 27.740 -0.015 0.000 2.070 167 C HN 0.372 nan 8.230 nan 0.000 0.445 168 P HA 0.538 nan 4.420 nan 0.000 0.275 168 P C -0.272 177.008 177.300 -0.034 0.000 1.228 168 P CA 0.126 63.019 63.100 -0.344 0.000 0.786 168 P CB 0.883 32.343 31.700 -0.400 0.000 0.927 175 L N 0.845 122.089 121.223 0.035 0.000 2.401 175 L HA 0.835 5.176 4.340 0.002 0.000 0.263 175 L C -1.676 175.201 176.870 0.013 0.000 1.004 175 L CA -1.912 52.946 54.840 0.030 0.000 0.881 175 L CB 0.265 42.354 42.059 0.051 0.000 1.219 175 L HN 0.691 nan 8.230 nan 0.000 0.441 176 P HA -0.240 nan 4.420 nan 0.000 0.217 176 P C 1.940 179.243 177.300 0.005 0.000 1.162 176 P CA 3.302 66.405 63.100 0.005 0.000 0.901 176 P CB 0.057 31.759 31.700 0.005 0.000 0.793 177 H N -1.271 117.802 119.070 0.006 0.000 2.304 177 H HA -0.205 4.352 4.556 0.002 0.000 0.287 177 H C 2.050 177.378 175.328 -0.000 0.000 1.112 177 H CA 3.167 59.218 56.048 0.004 0.000 1.200 177 H CB -1.573 28.193 29.762 0.007 0.000 1.349 177 H HN 0.226 nan 8.280 nan 0.000 0.477 178 L N 0.626 121.847 121.223 -0.003 0.000 2.509 178 L HA 0.280 4.621 4.340 0.002 0.000 0.222 178 L C 1.975 178.830 176.870 -0.024 0.000 1.123 178 L CA 1.222 56.052 54.840 -0.017 0.000 0.856 178 L CB -1.352 40.691 42.059 -0.026 0.000 0.985 178 L HN 0.666 nan 8.230 nan 0.000 0.456 179 T N 1.039 115.585 114.554 -0.013 0.000 2.906 179 T HA 0.525 4.876 4.350 0.002 0.000 0.320 179 T C 0.469 175.177 174.700 0.013 0.000 1.088 179 T CA 0.690 62.789 62.100 -0.000 0.000 1.120 179 T CB 0.296 69.174 68.868 0.016 0.000 1.000 179 T HN 1.097 nan 8.240 nan 0.000 0.550 180 R N 1.294 121.809 120.500 0.026 0.000 2.739 180 R HA 0.773 5.114 4.340 0.002 0.000 0.271 180 R C -1.014 175.298 176.300 0.020 0.000 1.010 180 R CA -0.985 55.125 56.100 0.017 0.000 0.897 180 R CB 1.315 31.615 30.300 -0.001 0.000 1.236 180 R HN 0.777 nan 8.270 nan 0.000 0.466 181 R N 0.611 121.095 120.500 -0.027 0.000 2.686 181 R HA 0.638 4.979 4.340 0.002 0.000 0.283 181 R C -1.021 175.203 176.300 -0.126 0.000 0.978 181 R CA -0.929 55.093 56.100 -0.129 0.000 0.897 181 R CB 2.468 32.664 30.300 -0.174 0.000 1.192 181 R HN 0.491 nan 8.270 nan 0.000 0.457 182 L N 2.241 123.364 121.223 -0.166 0.000 2.296 182 L HA 0.278 4.619 4.340 0.002 0.000 0.286 182 L C 0.040 176.833 176.870 -0.129 0.000 1.023 182 L CA -0.440 54.325 54.840 -0.125 0.000 0.812 182 L CB 1.645 43.632 42.059 -0.120 0.000 1.223 182 L HN 0.653 nan 8.230 nan 0.000 0.421 183 D N 4.186 124.529 120.400 -0.095 0.000 2.346 183 D HA 0.069 4.710 4.640 0.002 0.000 0.248 183 D C -0.109 176.150 176.300 -0.069 0.000 1.173 183 D CA 0.561 54.514 54.000 -0.079 0.000 0.878 183 D CB 0.187 40.951 40.800 -0.060 0.000 0.919 183 D HN 0.156 nan 8.370 nan 0.000 0.513 184 I N -0.814 119.710 120.570 -0.077 0.000 2.500 184 I HA 0.531 4.702 4.170 0.002 0.000 0.286 184 I C -0.933 175.156 176.117 -0.046 0.000 1.063 184 I CA -0.706 60.556 61.300 -0.062 0.000 1.062 184 I CB 1.351 39.300 38.000 -0.084 0.000 1.223 184 I HN -0.129 nan 8.210 nan 0.000 0.435 185 A N 5.213 128.029 122.820 -0.006 0.000 4.106 185 A HA 0.818 5.139 4.320 0.002 0.000 0.175 185 A C 1.154 178.785 177.584 0.079 0.000 0.668 185 A CA 0.045 52.098 52.037 0.027 0.000 0.819 185 A CB -0.569 18.440 19.000 0.015 0.000 1.738 185 A HN 0.885 nan 8.150 nan 0.000 0.848 186 G N 0.044 108.900 108.800 0.093 0.000 2.628 186 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 186 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 186 G C 1.423 176.410 174.900 0.146 0.000 1.240 186 G CA 1.441 46.611 45.100 0.118 0.000 0.792 186 G HN 0.699 nan 8.290 nan 0.000 0.593 187 R N 0.522 121.128 120.500 0.177 0.000 2.091 187 R HA -0.070 4.271 4.340 0.002 0.000 0.238 187 R C 2.276 178.738 176.300 0.270 0.000 1.136 187 R CA 1.509 57.795 56.100 0.309 0.000 0.959 187 R CB -0.568 29.867 30.300 0.224 0.000 0.856 187 R HN 0.381 nan 8.270 nan 0.000 0.437 188 D N 0.854 121.346 120.400 0.153 0.000 2.133 188 D HA -0.183 4.458 4.640 0.002 0.000 0.195 188 D C 2.010 178.392 176.300 0.136 0.000 0.997 188 D CA 1.365 55.433 54.000 0.113 0.000 0.840 188 D CB -0.122 40.702 40.800 0.040 0.000 0.947 188 D HN 0.280 nan 8.370 nan 0.000 0.452 189 I N 1.044 121.691 120.570 0.129 0.000 2.133 189 I HA -0.221 3.950 4.170 0.002 0.000 0.238 189 I C 2.561 178.735 176.117 0.096 0.000 1.074 189 I CA 1.021 62.402 61.300 0.136 0.000 1.342 189 I CB -0.646 37.430 38.000 0.126 0.000 1.053 189 I HN -0.056 nan 8.210 nan 0.000 0.404 190 T N 0.551 115.120 114.554 0.025 0.000 2.685 190 T HA -0.292 4.059 4.350 0.002 0.000 0.268 190 T C 2.010 176.643 174.700 -0.111 0.000 1.034 190 T CA 1.773 63.761 62.100 -0.186 0.000 1.149 190 T CB -0.392 68.164 68.868 -0.520 0.000 0.860 190 T HN 0.292 nan 8.240 nan 0.000 0.449 191 R N -0.580 120.012 120.500 0.154 0.000 2.080 191 R HA -0.151 4.190 4.340 0.002 0.000 0.236 191 R C 2.357 178.828 176.300 0.285 0.000 1.137 191 R CA 1.611 57.907 56.100 0.327 0.000 0.943 191 R CB -0.556 29.953 30.300 0.349 0.000 0.846 191 R HN 0.408 nan 8.270 nan 0.000 0.431 192 Y N 1.244 121.585 120.300 0.069 0.000 2.256 192 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 192 Y C 1.876 177.774 175.900 -0.004 0.000 1.155 192 Y CA 1.318 59.436 58.100 0.029 0.000 1.203 192 Y CB -0.520 37.931 38.460 -0.013 0.000 0.980 192 Y HN 0.164 nan 8.280 nan 0.000 0.530 193 L N 0.142 121.339 121.223 -0.044 0.000 2.017 193 L HA -0.193 4.148 4.340 0.002 0.000 0.208 193 L C 2.334 179.125 176.870 -0.133 0.000 1.073 193 L CA 1.758 56.482 54.840 -0.193 0.000 0.745 193 L CB -0.888 41.050 42.059 -0.201 0.000 0.894 193 L HN 0.262 nan 8.230 nan 0.000 0.432 194 I N -0.376 120.145 120.570 -0.082 0.000 2.118 194 I HA -0.379 3.792 4.170 0.002 0.000 0.241 194 I C 2.587 178.728 176.117 0.039 0.000 1.070 194 I CA 1.881 63.142 61.300 -0.064 0.000 1.327 194 I CB -0.624 37.264 38.000 -0.187 0.000 1.034 194 I HN 0.331 nan 8.210 nan 0.000 0.405 195 K N 1.386 121.874 120.400 0.146 0.000 2.113 195 K HA -0.211 4.110 4.320 0.002 0.000 0.208 195 K C 2.146 178.778 176.600 0.054 0.000 1.047 195 K CA 1.576 57.965 56.287 0.169 0.000 0.928 195 K CB -0.119 32.535 32.500 0.257 0.000 0.716 195 K HN 0.314 nan 8.250 nan 0.000 0.446 196 L N 0.743 121.927 121.223 -0.065 0.000 2.044 196 L HA -0.131 4.210 4.340 0.002 0.000 0.205 196 L C 2.285 179.135 176.870 -0.033 0.000 1.075 196 L CA 0.757 55.517 54.840 -0.133 0.000 0.747 196 L CB -0.277 41.584 42.059 -0.330 0.000 0.903 196 L HN 0.206 nan 8.230 nan 0.000 0.435 197 L N -0.119 121.119 121.223 0.026 0.000 2.642 197 L HA -0.186 4.154 4.340 0.002 0.000 0.236 197 L C 2.208 179.188 176.870 0.184 0.000 1.169 197 L CA 0.318 55.264 54.840 0.177 0.000 0.851 197 L CB -0.196 42.036 42.059 0.289 0.000 0.968 197 L HN 0.328 nan 8.230 nan 0.000 0.453 198 L N -0.205 121.069 121.223 0.086 0.000 2.185 198 L HA -0.021 4.320 4.340 0.002 0.000 0.198 198 L C 2.116 178.980 176.870 -0.010 0.000 1.079 198 L CA 1.335 56.197 54.840 0.036 0.000 0.780 198 L CB -0.265 41.826 42.059 0.054 0.000 0.955 198 L HN 0.043 nan 8.230 nan 0.000 0.462 199 L N -0.145 121.077 121.223 -0.002 0.000 2.447 199 L HA -0.120 4.221 4.340 0.002 0.000 0.225 199 L C 2.413 179.255 176.870 -0.047 0.000 1.148 199 L CA 0.526 55.353 54.840 -0.020 0.000 0.808 199 L CB -0.826 41.227 42.059 -0.010 0.000 0.928 199 L HN 0.286 nan 8.230 nan 0.000 0.448 200 R N 0.228 120.700 120.500 -0.047 0.000 2.173 200 R HA 0.092 4.433 4.340 0.002 0.000 0.208 200 R C 1.477 177.619 176.300 -0.264 0.000 1.035 200 R CA 0.983 57.034 56.100 -0.082 0.000 1.004 200 R CB 0.362 30.693 30.300 0.052 0.000 0.917 200 R HN 0.474 nan 8.270 nan 0.000 0.462 201 G N -0.479 108.150 108.800 -0.285 0.000 2.227 201 G HA2 -0.197 3.764 3.960 0.002 0.000 0.168 201 G HA3 -0.197 3.764 3.960 0.002 0.000 0.168 201 G C -0.600 173.978 174.900 -0.536 0.000 1.006 201 G CA -0.560 44.292 45.100 -0.413 0.000 0.684 201 G HN 0.175 nan 8.290 nan 0.000 0.489 202 Y N 1.178 121.396 120.300 -0.137 0.000 2.335 202 Y HA 0.668 5.219 4.550 0.002 0.000 0.339 202 Y C 0.612 176.284 175.900 -0.379 0.000 0.987 202 Y CA -0.658 57.259 58.100 -0.305 0.000 1.140 202 Y CB 1.883 40.174 38.460 -0.282 0.000 1.173 202 Y HN 0.383 nan 8.280 nan 0.000 0.486 203 A N 5.212 127.845 122.820 -0.311 0.000 2.650 203 A HA 0.561 4.882 4.320 0.002 0.000 0.320 203 A C -1.240 176.161 177.584 -0.305 0.000 1.466 203 A CA -0.320 51.580 52.037 -0.228 0.000 1.099 203 A CB -0.917 18.003 19.000 -0.133 0.000 1.136 203 A HN 0.543 nan 8.150 nan 0.000 0.532 204 F N 1.401 121.334 119.950 -0.028 0.000 2.404 204 F HA 0.285 4.813 4.527 0.001 0.000 0.354 204 F C 0.643 176.372 175.800 -0.119 0.000 1.122 204 F CA -0.909 57.048 58.000 -0.071 0.000 1.080 204 F CB 1.308 40.238 39.000 -0.116 0.000 1.131 204 F HN 0.642 nan 8.300 nan 0.000 0.471 205 N N 2.578 121.364 118.700 0.143 0.000 2.468 205 N HA -0.031 4.710 4.740 0.002 0.000 0.265 205 N C 1.308 176.877 175.510 0.099 0.000 1.199 205 N CA 0.192 53.305 53.050 0.106 0.000 0.928 205 N CB 0.381 38.937 38.487 0.115 0.000 1.059 205 N HN 0.511 nan 8.380 nan 0.000 0.467 206 H N 1.556 120.726 119.070 0.167 0.000 2.457 206 H HA -0.095 4.462 4.556 0.002 0.000 0.297 206 H C 1.065 176.510 175.328 0.195 0.000 1.092 206 H CA 1.374 57.546 56.048 0.207 0.000 1.309 206 H CB 0.380 30.237 29.762 0.158 0.000 1.382 206 H HN 0.511 nan 8.280 nan 0.000 0.535 207 S N 0.035 115.867 115.700 0.220 0.000 2.355 207 S HA 0.073 4.544 4.470 0.002 0.000 0.216 207 S C 2.479 177.157 174.600 0.130 0.000 1.037 207 S CA 0.503 58.781 58.200 0.130 0.000 0.955 207 S CB -0.089 63.161 63.200 0.083 0.000 0.877 207 S HN 0.475 nan 8.310 nan 0.000 0.488 208 A N 1.992 124.885 122.820 0.121 0.000 1.902 208 A HA -0.106 4.215 4.320 0.002 0.000 0.217 208 A C 1.345 178.999 177.584 0.117 0.000 1.181 208 A CA 1.551 53.652 52.037 0.107 0.000 0.623 208 A CB -0.416 18.641 19.000 0.095 0.000 0.818 208 A HN 0.404 nan 8.150 nan 0.000 0.443 209 D N -1.865 118.612 120.400 0.129 0.000 2.340 209 D HA 0.109 4.750 4.640 0.002 0.000 0.217 209 D C 1.063 177.362 176.300 -0.002 0.000 1.081 209 D CA -0.193 53.848 54.000 0.068 0.000 0.842 209 D CB -0.111 40.756 40.800 0.113 0.000 0.934 209 D HN 0.383 nan 8.370 nan 0.000 0.511 210 F N 2.558 122.478 119.950 -0.052 0.000 2.063 210 F HA -0.266 4.262 4.527 0.001 0.000 0.298 210 F C 2.266 178.016 175.800 -0.083 0.000 1.109 210 F CA 1.604 59.566 58.000 -0.063 0.000 1.212 210 F CB 0.267 39.263 39.000 -0.006 0.000 0.973 210 F HN -0.182 nan 8.300 nan 0.000 0.480 211 E N -0.215 120.070 120.200 0.142 0.000 2.070 211 E HA -0.196 4.155 4.350 0.002 0.000 0.197 211 E C 2.241 178.794 176.600 -0.078 0.000 1.004 211 E CA 1.912 58.341 56.400 0.048 0.000 0.805 211 E CB -1.008 28.735 29.700 0.071 0.000 0.744 211 E HN 0.404 nan 8.360 nan 0.000 0.451 212 T N 1.176 115.666 114.554 -0.106 0.000 2.595 212 T HA -0.128 4.223 4.350 0.002 0.000 0.264 212 T C 2.135 176.622 174.700 -0.355 0.000 1.058 212 T CA 1.876 63.876 62.100 -0.166 0.000 1.166 212 T CB -0.497 68.279 68.868 -0.153 0.000 0.863 212 T HN -0.009 nan 8.240 nan 0.000 0.415 213 V N 1.825 121.414 119.914 -0.541 0.000 2.439 213 V HA -0.252 3.869 4.120 0.002 0.000 0.253 213 V C 2.517 178.303 176.094 -0.515 0.000 1.074 213 V CA 1.983 63.881 62.300 -0.669 0.000 1.076 213 V CB -0.789 30.603 31.823 -0.717 0.000 0.664 213 V HN 0.382 nan 8.190 nan 0.000 0.461 214 R N -0.455 119.779 120.500 -0.443 0.000 2.096 214 R HA -0.134 4.206 4.340 0.002 0.000 0.235 214 R C 2.316 178.491 176.300 -0.207 0.000 1.127 214 R CA 1.729 57.636 56.100 -0.322 0.000 0.968 214 R CB -0.206 29.951 30.300 -0.238 0.000 0.861 214 R HN 0.445 nan 8.270 nan 0.000 0.440 215 M N 0.094 119.587 119.600 -0.178 0.000 2.132 215 M HA -0.152 4.329 4.480 0.002 0.000 0.263 215 M C 2.161 178.386 176.300 -0.124 0.000 1.065 215 M CA 1.528 56.783 55.300 -0.075 0.000 1.122 215 M CB -0.169 32.456 32.600 0.040 0.000 1.365 215 M HN 0.179 nan 8.290 nan 0.000 0.411 216 I N 0.151 120.471 120.570 -0.417 0.000 2.099 216 I HA -0.366 3.805 4.170 0.002 0.000 0.239 216 I C 2.599 178.569 176.117 -0.245 0.000 1.066 216 I CA 1.519 62.463 61.300 -0.592 0.000 1.324 216 I CB -0.610 36.881 38.000 -0.848 0.000 1.037 216 I HN 0.318 nan 8.210 nan 0.000 0.401 217 K N 1.237 121.501 120.400 -0.227 0.000 2.059 217 K HA -0.276 4.045 4.320 0.002 0.000 0.212 217 K C 1.950 178.546 176.600 -0.006 0.000 1.050 217 K CA 2.079 58.310 56.287 -0.092 0.000 0.927 217 K CB -0.173 32.272 32.500 -0.092 0.000 0.714 217 K HN 0.334 nan 8.250 nan 0.000 0.447 218 E N -0.196 119.975 120.200 -0.047 0.000 2.265 218 E HA -0.169 4.182 4.350 0.002 0.000 0.196 218 E C 1.869 178.470 176.600 0.001 0.000 0.996 218 E CA 0.950 57.324 56.400 -0.044 0.000 0.832 218 E CB 0.181 29.849 29.700 -0.053 0.000 0.756 218 E HN 0.272 nan 8.360 nan 0.000 0.491 219 K N -0.304 120.117 120.400 0.035 0.000 2.262 219 K HA 0.004 4.325 4.320 0.002 0.000 0.200 219 K C 1.149 177.811 176.600 0.104 0.000 1.058 219 K CA 0.237 56.570 56.287 0.078 0.000 0.974 219 K CB 0.472 33.054 32.500 0.138 0.000 0.910 219 K HN -0.013 nan 8.250 nan 0.000 0.484 220 L N 0.620 121.907 121.223 0.106 0.000 2.638 220 L HA 0.235 4.576 4.340 0.002 0.000 0.232 220 L C 0.163 177.161 176.870 0.212 0.000 1.099 220 L CA 0.149 55.077 54.840 0.147 0.000 0.883 220 L CB 0.078 42.206 42.059 0.115 0.000 1.136 220 L HN 0.106 nan 8.230 nan 0.000 0.492 221 C N 0.595 120.007 119.300 0.186 0.000 2.539 221 C HA 0.499 4.960 4.460 0.002 0.000 0.392 221 C C 0.215 175.450 174.990 0.408 0.000 1.269 221 C CA -0.433 58.712 59.018 0.212 0.000 2.250 221 C CB -0.493 27.366 27.740 0.199 0.000 2.584 221 C HN 0.502 nan 8.230 nan 0.000 0.589 222 Y N -0.900 119.529 120.300 0.216 0.000 2.705 222 Y HA 0.711 5.262 4.550 0.001 0.000 0.332 222 Y C -1.216 174.753 175.900 0.115 0.000 1.221 222 Y CA -1.388 56.849 58.100 0.229 0.000 1.059 222 Y CB 0.441 39.001 38.460 0.166 0.000 1.298 222 Y HN 0.237 nan 8.280 nan 0.000 0.459 223 V N 2.479 122.570 119.914 0.294 0.000 2.350 223 V HA 0.596 4.717 4.120 0.002 0.000 0.276 223 V C 0.706 176.902 176.094 0.169 0.000 1.028 223 V CA -0.212 62.151 62.300 0.104 0.000 0.860 223 V CB 0.716 32.607 31.823 0.114 0.000 0.990 223 V HN 1.053 nan 8.190 nan 0.000 0.453 224 G N 2.456 111.263 108.800 0.012 0.000 2.441 224 G HA2 0.127 4.088 3.960 0.002 0.000 0.243 224 G HA3 0.127 4.088 3.960 0.002 0.000 0.243 224 G C 0.083 174.963 174.900 -0.033 0.000 1.281 224 G CA 0.119 45.213 45.100 -0.010 0.000 0.854 224 G HN 0.735 nan 8.290 nan 0.000 0.560 225 Y N 2.195 122.434 120.300 -0.101 0.000 2.138 225 Y HA 0.070 4.621 4.550 0.002 0.000 0.286 225 Y C 1.240 177.057 175.900 -0.139 0.000 1.115 225 Y CA 1.280 59.309 58.100 -0.118 0.000 1.105 225 Y CB 0.389 38.800 38.460 -0.082 0.000 1.004 225 Y HN 0.481 nan 8.280 nan 0.000 0.494 226 N N 1.288 119.978 118.700 -0.015 0.000 2.558 226 N HA 0.124 4.865 4.740 0.002 0.000 0.242 226 N C 0.690 176.138 175.510 -0.104 0.000 0.979 226 N CA -0.031 52.957 53.050 -0.103 0.000 0.931 226 N CB 0.397 38.894 38.487 0.016 0.000 1.122 226 N HN 0.331 nan 8.380 nan 0.000 0.508 227 I N 1.970 122.465 120.570 -0.125 0.000 2.185 227 I HA -0.274 3.897 4.170 0.002 0.000 0.246 227 I C 2.074 178.156 176.117 -0.058 0.000 1.088 227 I CA 1.267 62.511 61.300 -0.092 0.000 1.347 227 I CB -0.616 37.380 38.000 -0.006 0.000 1.041 227 I HN 0.689 nan 8.210 nan 0.000 0.415 228 E N 0.401 120.581 120.200 -0.034 0.000 2.085 228 E HA -0.317 4.034 4.350 0.002 0.000 0.194 228 E C 2.166 178.752 176.600 -0.025 0.000 0.994 228 E CA 1.619 58.013 56.400 -0.011 0.000 0.801 228 E CB 0.060 29.754 29.700 -0.009 0.000 0.743 228 E HN 0.362 nan 8.360 nan 0.000 0.453 229 Q N 0.569 120.343 119.800 -0.044 0.000 2.046 229 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 229 Q C 1.926 177.870 176.000 -0.095 0.000 0.975 229 Q CA 1.762 57.538 55.803 -0.046 0.000 0.836 229 Q CB -0.015 28.710 28.738 -0.022 0.000 0.896 229 Q HN 0.252 nan 8.270 nan 0.000 0.428 230 E N -0.192 119.882 120.200 -0.209 0.000 2.110 230 E HA -0.177 4.174 4.350 0.002 0.000 0.193 230 E C 1.938 178.376 176.600 -0.270 0.000 0.988 230 E CA 0.846 56.979 56.400 -0.446 0.000 0.804 230 E CB -0.055 28.983 29.700 -1.103 0.000 0.745 230 E HN 0.428 nan 8.360 nan 0.000 0.458 231 Q N 0.751 120.520 119.800 -0.051 0.000 2.119 231 Q HA -0.073 4.268 4.340 0.002 0.000 0.201 231 Q C 2.035 178.095 176.000 0.099 0.000 0.972 231 Q CA 1.001 56.906 55.803 0.169 0.000 0.847 231 Q CB -0.117 28.715 28.738 0.156 0.000 0.903 231 Q HN 0.275 nan 8.270 nan 0.000 0.433 232 K N 0.174 120.596 120.400 0.038 0.000 2.097 232 K HA -0.041 4.280 4.320 0.002 0.000 0.205 232 K C 2.272 178.893 176.600 0.035 0.000 1.050 232 K CA 0.535 56.841 56.287 0.033 0.000 0.938 232 K CB -0.059 32.449 32.500 0.014 0.000 0.718 232 K HN 0.133 nan 8.250 nan 0.000 0.442 233 L N 0.415 121.651 121.223 0.022 0.000 1.989 233 L HA -0.223 4.118 4.340 0.002 0.000 0.211 233 L C 2.533 179.447 176.870 0.073 0.000 1.071 233 L CA 1.392 56.251 54.840 0.031 0.000 0.749 233 L CB -0.504 41.560 42.059 0.008 0.000 0.890 233 L HN 0.210 nan 8.230 nan 0.000 0.431 234 A N -0.819 122.077 122.820 0.126 0.000 1.969 234 A HA -0.171 4.150 4.320 0.002 0.000 0.218 234 A C 2.128 179.774 177.584 0.105 0.000 1.169 234 A CA 1.412 53.545 52.037 0.160 0.000 0.635 234 A CB -0.441 18.724 19.000 0.275 0.000 0.810 234 A HN 0.298 nan 8.150 nan 0.000 0.445 235 L N -0.673 120.603 121.223 0.089 0.000 2.127 235 L HA 0.019 4.360 4.340 0.002 0.000 0.203 235 L C 2.142 179.039 176.870 0.045 0.000 1.080 235 L CA 1.850 56.727 54.840 0.062 0.000 0.768 235 L CB -0.281 41.812 42.059 0.057 0.000 0.924 235 L HN 0.457 nan 8.230 nan 0.000 0.444 236 E N -1.734 118.492 120.200 0.042 0.000 2.400 236 E HA 0.059 4.410 4.350 0.002 0.000 0.195 236 E C 0.303 176.921 176.600 0.030 0.000 1.012 236 E CA 0.666 57.085 56.400 0.031 0.000 0.875 236 E CB 0.340 30.055 29.700 0.024 0.000 0.859 236 E HN 0.483 nan 8.360 nan 0.000 0.498 237 T N -2.206 112.370 114.554 0.037 0.000 2.841 237 T HA 0.250 4.601 4.350 0.002 0.000 0.296 237 T C 0.366 175.093 174.700 0.045 0.000 1.166 237 T CA -0.701 61.420 62.100 0.034 0.000 1.007 237 T CB 1.744 70.628 68.868 0.027 0.000 1.253 237 T HN -0.076 nan 8.240 nan 0.000 0.511 238 T N -0.710 113.868 114.554 0.040 0.000 3.258 238 T HA 0.275 4.626 4.350 0.002 0.000 0.263 238 T C 1.587 176.317 174.700 0.049 0.000 0.983 238 T CA 0.203 62.332 62.100 0.048 0.000 0.907 238 T CB -0.806 68.086 68.868 0.041 0.000 1.096 238 T HN 0.842 nan 8.240 nan 0.000 0.556 239 V N -1.722 118.220 119.914 0.047 0.000 2.871 239 V HA 0.193 4.314 4.120 0.002 0.000 0.256 239 V C 1.973 178.102 176.094 0.059 0.000 1.082 239 V CA 0.485 62.809 62.300 0.040 0.000 1.105 239 V CB -0.885 30.951 31.823 0.022 0.000 0.713 239 V HN 0.395 nan 8.190 nan 0.000 0.473 240 L N 0.384 121.663 121.223 0.094 0.000 2.341 240 L HA 0.224 4.565 4.340 0.002 0.000 0.214 240 L C 1.135 178.085 176.870 0.134 0.000 1.115 240 L CA 0.650 55.578 54.840 0.147 0.000 0.820 240 L CB -0.336 41.860 42.059 0.227 0.000 0.944 240 L HN 0.187 nan 8.230 nan 0.000 0.452 241 V N 1.355 121.330 119.914 0.102 0.000 2.540 241 V HA 0.034 4.155 4.120 0.002 0.000 0.297 241 V C 0.280 176.422 176.094 0.080 0.000 1.024 241 V CA 0.020 62.375 62.300 0.090 0.000 1.105 241 V CB 0.162 32.030 31.823 0.076 0.000 0.938 241 V HN 0.181 nan 8.190 nan 0.000 0.482 242 E N 2.583 122.833 120.200 0.084 0.000 2.317 242 E HA 0.501 4.852 4.350 0.002 0.000 0.270 242 E C -0.938 175.709 176.600 0.078 0.000 0.885 242 E CA -0.581 55.865 56.400 0.077 0.000 0.760 242 E CB 2.299 32.054 29.700 0.092 0.000 1.227 242 E HN 0.578 nan 8.360 nan 0.000 0.434 243 S N 1.286 117.024 115.700 0.064 0.000 2.541 243 S HA 0.470 4.941 4.470 0.002 0.000 0.283 243 S C -0.888 173.761 174.600 0.082 0.000 1.196 243 S CA -0.549 57.687 58.200 0.061 0.000 1.062 243 S CB 0.629 63.847 63.200 0.031 0.000 1.009 243 S HN 0.440 nan 8.310 nan 0.000 0.502 244 Y N 1.386 121.660 120.300 -0.042 0.000 2.373 244 Y HA 0.390 4.941 4.550 0.001 0.000 0.336 244 Y C -0.403 175.469 175.900 -0.047 0.000 0.979 244 Y CA -0.493 57.578 58.100 -0.049 0.000 1.080 244 Y CB 1.382 39.798 38.460 -0.073 0.000 1.190 244 Y HN 0.559 nan 8.280 nan 0.000 0.446 245 T N 7.230 121.583 114.554 -0.336 0.000 2.771 245 T HA 0.462 4.813 4.350 0.002 0.000 0.291 245 T C -0.104 174.571 174.700 -0.041 0.000 0.954 245 T CA -0.386 61.630 62.100 -0.141 0.000 1.045 245 T CB 0.186 68.955 68.868 -0.166 0.000 0.917 245 T HN 0.493 nan 8.240 nan 0.000 0.484 246 L N 5.831 127.132 121.223 0.130 0.000 2.456 246 L HA 0.301 4.642 4.340 0.002 0.000 0.257 246 L C -0.750 176.179 176.870 0.098 0.000 1.162 246 L CA -2.066 52.892 54.840 0.196 0.000 0.808 246 L CB 0.409 42.601 42.059 0.221 0.000 1.136 246 L HN 0.396 nan 8.230 nan 0.000 0.466 247 P HA -0.217 nan 4.420 nan 0.000 0.216 247 P C 0.528 177.856 177.300 0.046 0.000 1.150 247 P CA 1.480 64.615 63.100 0.059 0.000 0.843 247 P CB -0.122 31.616 31.700 0.064 0.000 0.787 248 D N -1.586 118.850 120.400 0.060 0.000 2.371 248 D HA 0.058 4.699 4.640 0.002 0.000 0.234 248 D C 1.528 177.848 176.300 0.034 0.000 1.049 248 D CA 0.825 54.852 54.000 0.045 0.000 0.907 248 D CB -0.787 40.044 40.800 0.051 0.000 0.891 248 D HN 0.339 nan 8.370 nan 0.000 0.531 249 G N 0.068 108.885 108.800 0.030 0.000 2.317 249 G HA2 -0.313 3.648 3.960 0.002 0.000 0.227 249 G HA3 -0.313 3.648 3.960 0.002 0.000 0.227 249 G C 0.471 175.384 174.900 0.022 0.000 1.042 249 G CA -0.116 44.993 45.100 0.017 0.000 0.623 249 G HN 0.470 nan 8.290 nan 0.000 0.509 250 R N 0.344 120.867 120.500 0.038 0.000 2.756 250 R HA 0.491 4.832 4.340 0.002 0.000 0.264 250 R C 0.118 176.447 176.300 0.048 0.000 1.026 250 R CA 0.485 56.613 56.100 0.045 0.000 1.121 250 R CB 0.434 30.768 30.300 0.056 0.000 0.999 250 R HN 0.368 nan 8.270 nan 0.000 0.449 251 I N 3.983 124.581 120.570 0.047 0.000 2.433 251 I HA 0.384 4.555 4.170 0.002 0.000 0.292 251 I C 0.192 176.335 176.117 0.044 0.000 1.001 251 I CA -0.761 60.563 61.300 0.040 0.000 1.119 251 I CB 1.523 39.539 38.000 0.028 0.000 1.289 251 I HN 0.532 nan 8.210 nan 0.000 0.438 252 I N 2.444 123.005 120.570 -0.015 0.000 2.957 252 I HA 0.616 4.787 4.170 0.002 0.000 0.310 252 I C -1.099 174.977 176.117 -0.067 0.000 1.063 252 I CA -0.949 60.245 61.300 -0.177 0.000 1.033 252 I CB 2.140 39.635 38.000 -0.842 0.000 1.230 252 I HN 0.428 nan 8.210 nan 0.000 0.447 253 K N 2.703 123.116 120.400 0.021 0.000 2.270 253 K HA 0.746 5.067 4.320 0.002 0.000 0.255 253 K C -1.486 175.167 176.600 0.089 0.000 0.936 253 K CA -0.827 55.513 56.287 0.087 0.000 0.809 253 K CB 2.726 35.309 32.500 0.138 0.000 1.131 253 K HN 0.469 nan 8.250 nan 0.000 0.427 254 V N 1.573 121.526 119.914 0.065 0.000 2.638 254 V HA 0.508 4.629 4.120 0.002 0.000 0.306 254 V C 0.251 176.387 176.094 0.071 0.000 1.052 254 V CA -0.509 61.822 62.300 0.052 0.000 0.885 254 V CB 1.576 33.397 31.823 -0.003 0.000 0.999 254 V HN 1.091 nan 8.190 nan 0.000 0.424 255 G N 2.589 111.426 108.800 0.062 0.000 2.506 255 G HA2 0.368 4.329 3.960 0.002 0.000 0.188 255 G HA3 0.368 4.329 3.960 0.002 0.000 0.188 255 G C 1.248 176.198 174.900 0.085 0.000 1.780 255 G CA 0.624 45.783 45.100 0.099 0.000 0.727 255 G HN 0.922 nan 8.290 nan 0.000 0.784 256 G N 1.402 110.228 108.800 0.045 0.000 2.485 256 G HA2 -0.131 3.830 3.960 0.002 0.000 0.221 256 G HA3 -0.131 3.830 3.960 0.002 0.000 0.221 256 G C 1.392 175.938 174.900 -0.590 0.000 1.115 256 G CA 1.631 46.672 45.100 -0.099 0.000 0.751 256 G HN 0.563 nan 8.290 nan 0.000 0.567 257 E N 0.808 120.797 120.200 -0.351 0.000 2.511 257 E HA 0.001 4.352 4.350 0.002 0.000 0.196 257 E C 2.017 178.399 176.600 -0.363 0.000 1.066 257 E CA 0.010 56.161 56.400 -0.414 0.000 0.871 257 E CB -0.276 29.263 29.700 -0.269 0.000 0.863 257 E HN 0.410 nan 8.360 nan 0.000 0.520 258 R N 0.180 120.532 120.500 -0.246 0.000 2.189 258 R HA 0.001 4.342 4.340 0.002 0.000 0.218 258 R C 1.616 177.724 176.300 -0.321 0.000 1.074 258 R CA 1.531 57.547 56.100 -0.140 0.000 0.991 258 R CB -0.239 30.120 30.300 0.098 0.000 0.883 258 R HN 0.359 nan 8.270 nan 0.000 0.457 259 F N -1.877 117.774 119.950 -0.497 0.000 2.740 259 F HA 0.391 4.919 4.527 0.002 0.000 0.304 259 F C 1.363 176.968 175.800 -0.325 0.000 1.098 259 F CA -0.536 57.093 58.000 -0.618 0.000 1.258 259 F CB 0.062 38.567 39.000 -0.824 0.000 1.061 259 F HN -0.246 nan 8.300 nan 0.000 0.598 260 E N 1.654 121.323 120.200 -0.884 0.000 2.072 260 E HA -0.081 4.270 4.350 0.002 0.000 0.191 260 E C 2.424 178.837 176.600 -0.311 0.000 0.985 260 E CA 1.172 57.225 56.400 -0.577 0.000 0.801 260 E CB -0.215 29.082 29.700 -0.673 0.000 0.750 260 E HN 0.507 nan 8.360 nan 0.000 0.452 261 A N 1.833 124.416 122.820 -0.395 0.000 1.851 261 A HA -0.132 4.189 4.320 0.002 0.000 0.216 261 A C -0.290 177.284 177.584 -0.016 0.000 1.195 261 A CA 1.410 53.296 52.037 -0.250 0.000 0.622 261 A CB -1.603 17.250 19.000 -0.244 0.000 0.831 261 A HN 0.130 nan 8.150 nan 0.000 0.444 262 P HA -0.087 nan 4.420 nan 0.000 0.228 262 P C 1.101 178.375 177.300 -0.044 0.000 1.151 262 P CA 1.342 64.286 63.100 -0.261 0.000 0.770 262 P CB 0.047 31.336 31.700 -0.685 0.000 0.786 263 E N 0.783 121.007 120.200 0.040 0.000 2.209 263 E HA -0.184 4.167 4.350 0.002 0.000 0.196 263 E C 1.903 178.598 176.600 0.159 0.000 0.993 263 E CA 1.334 57.823 56.400 0.147 0.000 0.819 263 E CB -1.121 28.645 29.700 0.111 0.000 0.745 263 E HN 0.086 nan 8.360 nan 0.000 0.477 264 A N 0.508 123.381 122.820 0.088 0.000 2.032 264 A HA -0.193 4.128 4.320 0.002 0.000 0.221 264 A C 2.183 179.724 177.584 -0.073 0.000 1.165 264 A CA 1.489 53.494 52.037 -0.054 0.000 0.645 264 A CB -0.775 18.154 19.000 -0.118 0.000 0.807 264 A HN 0.393 nan 8.150 nan 0.000 0.453 265 L N -2.429 118.753 121.223 -0.068 0.000 2.265 265 L HA -0.143 4.198 4.340 0.002 0.000 0.215 265 L C 1.925 178.524 176.870 -0.451 0.000 1.117 265 L CA 1.097 55.770 54.840 -0.279 0.000 0.782 265 L CB -0.334 41.472 42.059 -0.422 0.000 0.914 265 L HN 0.486 nan 8.230 nan 0.000 0.441 266 F N -1.552 118.365 119.950 -0.056 0.000 2.694 266 F HA 0.146 4.674 4.527 0.002 0.000 0.292 266 F C 1.033 176.803 175.800 -0.051 0.000 1.121 266 F CA -0.070 57.906 58.000 -0.040 0.000 1.352 266 F CB 0.422 39.401 39.000 -0.035 0.000 1.107 266 F HN -0.073 nan 8.300 nan 0.000 0.597 267 Q N 0.528 120.358 119.800 0.049 0.000 3.064 267 Q HA 0.199 4.540 4.340 0.002 0.000 0.258 267 Q C -2.164 173.685 176.000 -0.251 0.000 0.972 267 Q CA -1.567 54.180 55.803 -0.094 0.000 0.761 267 Q CB 1.450 30.093 28.738 -0.158 0.000 1.281 267 Q HN 0.009 nan 8.270 nan 0.000 0.455 268 P HA -0.249 nan 4.420 nan 0.000 0.216 268 P C 0.942 178.135 177.300 -0.177 0.000 1.150 268 P CA 1.534 64.541 63.100 -0.155 0.000 0.843 268 P CB 0.105 31.759 31.700 -0.077 0.000 0.787 269 H N -0.807 118.221 119.070 -0.070 0.000 2.426 269 H HA -0.115 4.442 4.556 0.002 0.000 0.298 269 H C 1.692 176.956 175.328 -0.107 0.000 1.107 269 H CA 1.113 57.119 56.048 -0.070 0.000 1.298 269 H CB -1.746 27.993 29.762 -0.038 0.000 1.377 269 H HN 0.076 nan 8.280 nan 0.000 0.519 270 L N 0.423 121.246 121.223 -0.666 0.000 2.129 270 L HA -0.143 4.198 4.340 0.002 0.000 0.212 270 L C 1.734 178.316 176.870 -0.480 0.000 1.087 270 L CA 1.764 56.324 54.840 -0.467 0.000 0.757 270 L CB -0.427 41.333 42.059 -0.499 0.000 0.896 270 L HN 0.587 nan 8.230 nan 0.000 0.434 271 I N -4.195 116.089 120.570 -0.476 0.000 3.531 271 I HA 0.245 4.416 4.170 0.002 0.000 0.341 271 I C 0.294 176.299 176.117 -0.187 0.000 1.550 271 I CA -0.528 60.525 61.300 -0.412 0.000 1.087 271 I CB -0.046 37.685 38.000 -0.449 0.000 1.408 271 I HN 0.093 nan 8.210 nan 0.000 0.484 272 N N 2.052 120.685 118.700 -0.112 0.000 2.678 272 N HA -0.151 4.590 4.740 0.002 0.000 0.268 272 N C -1.063 174.421 175.510 -0.043 0.000 1.010 272 N CA 0.603 53.628 53.050 -0.041 0.000 0.784 272 N CB -0.348 38.122 38.487 -0.029 0.000 0.905 272 N HN 0.440 nan 8.380 nan 0.000 0.552 273 V N 0.998 120.887 119.914 -0.043 0.000 2.789 273 V HA 0.397 4.518 4.120 0.002 0.000 0.311 273 V C 0.405 176.491 176.094 -0.014 0.000 1.073 273 V CA -0.850 61.426 62.300 -0.040 0.000 0.921 273 V CB 2.329 34.114 31.823 -0.064 0.000 1.009 273 V HN 0.205 nan 8.190 nan 0.000 0.426 277 G N 0.420 109.209 108.800 -0.018 0.000 3.322 277 G HA2 0.108 4.069 3.960 0.002 0.000 0.686 277 G HA3 0.108 4.069 3.960 0.002 0.000 0.686 277 G C 0.232 175.076 174.900 -0.094 0.000 1.015 277 G CA 0.060 45.123 45.100 -0.063 0.000 0.826 277 G HN 1.391 nan 8.290 nan 0.000 0.538 278 V N 1.998 121.784 119.914 -0.213 0.000 2.571 278 V HA -0.204 3.917 4.120 0.002 0.000 0.264 278 V C 2.857 178.902 176.094 -0.081 0.000 1.121 278 V CA 3.901 66.088 62.300 -0.189 0.000 1.127 278 V CB -0.765 30.866 31.823 -0.320 0.000 0.695 278 V HN 2.154 nan 8.190 nan 0.000 0.477 279 A N -0.996 121.805 122.820 -0.032 0.000 1.840 279 A HA -0.207 4.114 4.320 0.002 0.000 0.214 279 A C 2.197 179.860 177.584 0.132 0.000 1.198 279 A CA 1.651 53.767 52.037 0.131 0.000 0.608 279 A CB -0.653 18.516 19.000 0.282 0.000 0.839 279 A HN 0.648 nan 8.150 nan 0.000 0.443 280 E N -0.617 119.653 120.200 0.117 0.000 2.268 280 E HA -0.077 4.274 4.350 0.002 0.000 0.195 280 E C 1.882 178.590 176.600 0.180 0.000 0.995 280 E CA 0.521 57.017 56.400 0.160 0.000 0.836 280 E CB -0.116 29.654 29.700 0.115 0.000 0.763 280 E HN 0.598 nan 8.360 nan 0.000 0.491 281 L N 0.337 121.621 121.223 0.102 0.000 2.072 281 L HA -0.132 4.209 4.340 0.002 0.000 0.205 281 L C 2.300 179.225 176.870 0.093 0.000 1.079 281 L CA 0.583 55.466 54.840 0.071 0.000 0.752 281 L CB -0.059 42.009 42.059 0.015 0.000 0.906 281 L HN 0.238 nan 8.230 nan 0.000 0.436 282 L N -0.989 120.304 121.223 0.118 0.000 2.027 282 L HA -0.226 4.115 4.340 0.002 0.000 0.206 282 L C 2.239 179.250 176.870 0.236 0.000 1.074 282 L CA 1.671 56.597 54.840 0.142 0.000 0.745 282 L CB -0.699 41.451 42.059 0.152 0.000 0.898 282 L HN 0.241 nan 8.230 nan 0.000 0.433 283 F N 1.033 121.048 119.950 0.109 0.000 2.025 283 F HA -0.316 4.212 4.527 0.002 0.000 0.297 283 F C 2.245 178.138 175.800 0.155 0.000 1.132 283 F CA 2.386 60.478 58.000 0.154 0.000 1.191 283 F CB -0.986 38.073 39.000 0.097 0.000 0.963 283 F HN 0.298 nan 8.300 nan 0.000 0.481 284 N N -0.842 117.884 118.700 0.042 0.000 2.036 284 N HA -0.241 4.500 4.740 0.002 0.000 0.195 284 N C 1.704 177.158 175.510 -0.092 0.000 1.037 284 N CA 2.118 55.103 53.050 -0.108 0.000 0.855 284 N CB -0.657 37.837 38.487 0.011 0.000 1.033 284 N HN 0.306 nan 8.380 nan 0.000 0.423 285 T N 1.596 116.135 114.554 -0.025 0.000 2.624 285 T HA -0.204 4.147 4.350 0.002 0.000 0.266 285 T C 1.956 176.606 174.700 -0.082 0.000 1.050 285 T CA 1.378 63.449 62.100 -0.048 0.000 1.163 285 T CB -0.361 68.481 68.868 -0.044 0.000 0.861 285 T HN 0.227 nan 8.240 nan 0.000 0.443 286 I N 0.335 120.865 120.570 -0.067 0.000 2.206 286 I HA -0.112 4.059 4.170 0.002 0.000 0.239 286 I C 2.886 178.921 176.117 -0.136 0.000 1.078 286 I CA 0.818 62.064 61.300 -0.090 0.000 1.367 286 I CB -0.534 37.434 38.000 -0.053 0.000 1.078 286 I HN 0.103 nan 8.210 nan 0.000 0.413 287 Q N 1.187 120.855 119.800 -0.221 0.000 2.156 287 Q HA -0.173 4.168 4.340 0.002 0.000 0.211 287 Q C 1.199 177.088 176.000 -0.186 0.000 0.995 287 Q CA 1.731 57.356 55.803 -0.296 0.000 0.877 287 Q CB -0.587 27.775 28.738 -0.626 0.000 0.920 287 Q HN 0.577 nan 8.270 nan 0.000 0.416 291 I N 0.196 120.736 120.570 -0.049 0.000 2.716 291 I HA -0.036 4.135 4.170 0.002 0.000 0.259 291 I C 0.997 177.075 176.117 -0.066 0.000 1.172 291 I CA 0.853 62.121 61.300 -0.053 0.000 1.478 291 I CB -0.556 37.422 38.000 -0.037 0.000 1.104 291 I HN 0.396 nan 8.210 nan 0.000 0.439 292 D N 0.712 121.068 120.400 -0.073 0.000 2.363 292 D HA -0.056 4.585 4.640 0.002 0.000 0.220 292 D C 1.931 178.147 176.300 -0.140 0.000 0.994 292 D CA 1.173 55.121 54.000 -0.085 0.000 0.890 292 D CB 0.178 40.934 40.800 -0.074 0.000 0.906 292 D HN 0.421 nan 8.370 nan 0.000 0.530 293 T N -3.834 110.609 114.554 -0.185 0.000 2.975 293 T HA 0.215 4.566 4.350 0.002 0.000 0.261 293 T C 1.715 176.191 174.700 -0.373 0.000 0.984 293 T CA -0.404 61.483 62.100 -0.354 0.000 0.911 293 T CB 0.685 69.260 68.868 -0.487 0.000 1.127 293 T HN -0.129 nan 8.240 nan 0.000 0.514 294 R N 1.703 122.090 120.500 -0.188 0.000 2.113 294 R HA -0.070 4.271 4.340 0.002 0.000 0.231 294 R C 2.686 178.867 176.300 -0.197 0.000 1.129 294 R CA 2.041 58.028 56.100 -0.188 0.000 0.915 294 R CB -0.785 29.393 30.300 -0.203 0.000 0.837 294 R HN 0.323 nan 8.270 nan 0.000 0.430 295 S N 0.509 116.148 115.700 -0.102 0.000 2.392 295 S HA -0.222 4.249 4.470 0.002 0.000 0.232 295 S C 1.775 176.412 174.600 0.062 0.000 1.041 295 S CA 1.680 59.891 58.200 0.018 0.000 1.026 295 S CB -0.255 62.966 63.200 0.035 0.000 0.845 295 S HN 0.294 nan 8.310 nan 0.000 0.465 296 E N 0.336 120.504 120.200 -0.053 0.000 2.152 296 E HA 0.043 4.394 4.350 0.002 0.000 0.192 296 E C 1.548 178.189 176.600 0.070 0.000 0.983 296 E CA 0.982 57.341 56.400 -0.068 0.000 0.818 296 E CB -0.241 29.298 29.700 -0.268 0.000 0.758 296 E HN 0.635 nan 8.360 nan 0.000 0.467 297 F N -0.966 119.004 119.950 0.034 0.000 2.053 297 F HA -0.177 4.351 4.527 0.002 0.000 0.292 297 F C 1.974 177.935 175.800 0.267 0.000 1.125 297 F CA 0.924 58.981 58.000 0.095 0.000 1.193 297 F CB -0.437 38.554 39.000 -0.015 0.000 0.996 297 F HN 0.077 nan 8.300 nan 0.000 0.470 298 Y N 0.695 121.209 120.300 0.357 0.000 2.173 298 Y HA -0.309 4.241 4.550 0.002 0.000 0.282 298 Y C 1.910 178.022 175.900 0.353 0.000 1.192 298 Y CA 1.196 59.470 58.100 0.290 0.000 1.176 298 Y CB -0.405 38.138 38.460 0.137 0.000 0.969 298 Y HN 0.143 nan 8.280 nan 0.000 0.519 299 K N -0.553 120.140 120.400 0.487 0.000 2.500 299 K HA 0.076 4.397 4.320 0.002 0.000 0.206 299 K C -0.788 176.014 176.600 0.336 0.000 1.034 299 K CA 0.327 56.840 56.287 0.377 0.000 1.179 299 K CB -0.051 32.644 32.500 0.325 0.000 0.884 299 K HN 0.301 nan 8.250 nan 0.000 0.493 300 H N 0.466 119.679 119.070 0.238 0.000 3.237 300 H HA 0.343 4.900 4.556 0.002 0.000 0.224 300 H C -1.229 174.220 175.328 0.202 0.000 1.370 300 H CA -0.462 55.702 56.048 0.193 0.000 1.112 300 H CB 0.209 30.081 29.762 0.184 0.000 2.482 300 H HN 0.129 nan 8.280 nan 0.000 0.561 301 I N 1.451 122.166 120.570 0.241 0.000 2.352 301 I HA 0.193 4.364 4.170 0.002 0.000 0.290 301 I C -0.208 175.983 176.117 0.122 0.000 1.036 301 I CA -0.650 60.766 61.300 0.193 0.000 1.336 301 I CB 1.333 39.456 38.000 0.204 0.000 1.407 301 I HN 0.052 nan 8.210 nan 0.000 0.497 302 V N 8.269 128.248 119.914 0.109 0.000 2.409 302 V HA 0.410 4.531 4.120 0.002 0.000 0.291 302 V C -0.413 175.724 176.094 0.072 0.000 1.020 302 V CA -0.695 61.652 62.300 0.079 0.000 0.848 302 V CB 1.583 33.453 31.823 0.078 0.000 0.990 302 V HN 0.399 nan 8.190 nan 0.000 0.430 303 L N 5.507 126.770 121.223 0.066 0.000 2.349 303 L HA 0.587 4.928 4.340 0.002 0.000 0.275 303 L C 0.361 177.264 176.870 0.055 0.000 1.115 303 L CA 0.666 55.545 54.840 0.066 0.000 0.820 303 L CB 1.093 43.196 42.059 0.074 0.000 1.135 303 L HN 0.816 nan 8.230 nan 0.000 0.445 304 S N 1.087 116.820 115.700 0.055 0.000 2.540 304 S HA 0.896 5.367 4.470 0.002 0.000 0.275 304 S C -0.470 174.159 174.600 0.048 0.000 1.123 304 S CA 0.222 58.449 58.200 0.045 0.000 0.907 304 S CB 1.745 64.970 63.200 0.042 0.000 1.081 304 S HN 1.203 nan 8.310 nan 0.000 0.476 305 G N 1.735 110.557 108.800 0.037 0.000 2.428 305 G HA2 0.271 4.232 3.960 0.002 0.000 0.681 305 G HA3 0.271 4.232 3.960 0.002 0.000 0.681 305 G C 0.535 175.444 174.900 0.015 0.000 1.340 305 G CA -0.012 45.109 45.100 0.036 0.000 0.915 305 G HN 1.322 nan 8.290 nan 0.000 0.645 306 G N -0.477 108.327 108.800 0.006 0.000 2.403 306 G HA2 0.147 4.108 3.960 0.002 0.000 0.216 306 G HA3 0.147 4.108 3.960 0.002 0.000 0.216 306 G C 1.674 176.530 174.900 -0.074 0.000 1.154 306 G CA 1.708 46.790 45.100 -0.030 0.000 0.784 306 G HN 1.328 nan 8.290 nan 0.000 0.538 307 S N 0.286 115.977 115.700 -0.015 0.000 2.851 307 S HA 0.085 4.556 4.470 0.002 0.000 0.227 307 S C 1.891 176.563 174.600 0.120 0.000 0.958 307 S CA 1.007 59.225 58.200 0.030 0.000 0.990 307 S CB -0.136 63.154 63.200 0.150 0.000 0.790 307 S HN 0.663 nan 8.310 nan 0.000 0.509 308 T N -2.256 112.323 114.554 0.041 0.000 3.040 308 T HA 0.289 4.640 4.350 0.002 0.000 0.266 308 T C 0.952 175.696 174.700 0.073 0.000 1.005 308 T CA -0.264 61.908 62.100 0.120 0.000 0.906 308 T CB -0.201 68.721 68.868 0.091 0.000 1.082 308 T HN 0.270 nan 8.240 nan 0.000 0.531 309 M N 1.285 120.841 119.600 -0.074 0.000 2.654 309 M HA 0.290 4.771 4.480 0.002 0.000 0.217 309 M C -0.844 175.407 176.300 -0.081 0.000 1.183 309 M CA -0.104 55.148 55.300 -0.079 0.000 0.991 309 M CB -0.699 31.831 32.600 -0.117 0.000 1.749 309 M HN 0.175 nan 8.290 nan 0.000 0.475 310 Y N 1.296 121.653 120.300 0.094 0.000 2.359 310 Y HA 0.234 4.785 4.550 0.002 0.000 0.334 310 Y C -1.950 174.028 175.900 0.129 0.000 1.058 310 Y CA -2.440 55.735 58.100 0.124 0.000 1.244 310 Y CB -0.150 38.402 38.460 0.153 0.000 1.187 310 Y HN 0.075 nan 8.280 nan 0.000 0.510 311 P HA 0.066 nan 4.420 nan 0.000 0.263 311 P C 0.697 178.119 177.300 0.204 0.000 1.195 311 P CA 1.423 64.626 63.100 0.172 0.000 0.762 311 P CB 0.557 32.326 31.700 0.114 0.000 0.799 312 G N 2.363 111.246 108.800 0.138 0.000 2.176 312 G HA2 -0.317 3.644 3.960 0.002 0.000 0.253 312 G HA3 -0.317 3.644 3.960 0.002 0.000 0.253 312 G C 0.685 175.688 174.900 0.172 0.000 0.979 312 G CA 0.261 45.445 45.100 0.139 0.000 0.641 312 G HN 0.552 nan 8.290 nan 0.000 0.530 313 L N 1.486 122.835 121.223 0.209 0.000 2.017 313 L HA 0.155 4.496 4.340 0.002 0.000 0.208 313 L C 0.460 177.452 176.870 0.202 0.000 1.073 313 L CA 3.120 58.108 54.840 0.246 0.000 0.745 313 L CB -1.215 41.029 42.059 0.308 0.000 0.894 313 L HN 0.207 nan 8.230 nan 0.000 0.432 314 P HA -0.117 nan 4.420 nan 0.000 0.215 314 P C 1.871 179.228 177.300 0.095 0.000 1.157 314 P CA 1.941 65.105 63.100 0.107 0.000 0.868 314 P CB -0.044 31.694 31.700 0.063 0.000 0.788 315 S N -0.518 115.245 115.700 0.106 0.000 2.374 315 S HA -0.225 4.246 4.470 0.002 0.000 0.227 315 S C 2.047 176.773 174.600 0.210 0.000 1.037 315 S CA 1.556 59.854 58.200 0.162 0.000 1.024 315 S CB -0.691 62.609 63.200 0.167 0.000 0.861 315 S HN 0.062 nan 8.310 nan 0.000 0.456 316 R N 1.737 122.314 120.500 0.129 0.000 2.070 316 R HA 0.054 4.395 4.340 0.002 0.000 0.233 316 R C 2.042 178.327 176.300 -0.026 0.000 1.137 316 R CA 1.439 57.489 56.100 -0.083 0.000 0.945 316 R CB -1.145 29.011 30.300 -0.239 0.000 0.845 316 R HN 0.421 nan 8.270 nan 0.000 0.430 317 L N 0.519 121.828 121.223 0.143 0.000 1.990 317 L HA -0.237 4.104 4.340 0.002 0.000 0.213 317 L C 2.433 179.395 176.870 0.153 0.000 1.072 317 L CA 2.176 57.144 54.840 0.213 0.000 0.755 317 L CB -0.692 41.498 42.059 0.217 0.000 0.889 317 L HN 0.361 nan 8.230 nan 0.000 0.432 318 E N -0.264 120.003 120.200 0.113 0.000 2.097 318 E HA -0.300 4.051 4.350 0.002 0.000 0.196 318 E C 2.281 178.963 176.600 0.137 0.000 1.000 318 E CA 1.405 57.864 56.400 0.098 0.000 0.804 318 E CB -0.257 29.366 29.700 -0.129 0.000 0.740 318 E HN 0.382 nan 8.360 nan 0.000 0.454 319 R N 1.074 121.591 120.500 0.029 0.000 2.092 319 R HA -0.176 4.165 4.340 0.002 0.000 0.231 319 R C 2.121 178.377 176.300 -0.074 0.000 1.119 319 R CA 1.515 57.577 56.100 -0.065 0.000 0.970 319 R CB 0.031 30.103 30.300 -0.379 0.000 0.864 319 R HN 0.040 nan 8.270 nan 0.000 0.440 320 E N 0.517 120.677 120.200 -0.067 0.000 2.028 320 E HA -0.140 4.211 4.350 0.002 0.000 0.191 320 E C 2.019 178.581 176.600 -0.064 0.000 0.988 320 E CA 1.287 57.655 56.400 -0.053 0.000 0.799 320 E CB -0.141 29.578 29.700 0.032 0.000 0.755 320 E HN 0.314 nan 8.360 nan 0.000 0.447 321 L N 0.576 121.796 121.223 -0.006 0.000 2.042 321 L HA -0.231 4.110 4.340 0.002 0.000 0.210 321 L C 2.438 179.200 176.870 -0.180 0.000 1.076 321 L CA 1.299 56.072 54.840 -0.112 0.000 0.749 321 L CB -0.432 41.607 42.059 -0.032 0.000 0.893 321 L HN 0.099 nan 8.230 nan 0.000 0.432 322 K N -0.173 120.217 120.400 -0.016 0.000 2.097 322 K HA -0.206 4.115 4.320 0.002 0.000 0.206 322 K C 2.093 178.677 176.600 -0.027 0.000 1.049 322 K CA 1.389 57.680 56.287 0.007 0.000 0.933 322 K CB -0.187 32.384 32.500 0.118 0.000 0.717 322 K HN 0.470 nan 8.250 nan 0.000 0.442 323 Q N 0.545 120.302 119.800 -0.072 0.000 2.079 323 Q HA -0.032 4.309 4.340 0.002 0.000 0.200 323 Q C 2.230 178.134 176.000 -0.160 0.000 0.974 323 Q CA 0.938 56.687 55.803 -0.090 0.000 0.840 323 Q CB -0.010 28.671 28.738 -0.096 0.000 0.898 323 Q HN 0.245 nan 8.270 nan 0.000 0.430 324 L N -0.982 120.057 121.223 -0.308 0.000 2.109 324 L HA -0.163 4.178 4.340 0.002 0.000 0.207 324 L C 2.172 178.654 176.870 -0.647 0.000 1.086 324 L CA 0.881 55.350 54.840 -0.618 0.000 0.760 324 L CB -0.318 41.070 42.059 -1.119 0.000 0.910 324 L HN 0.268 nan 8.230 nan 0.000 0.437 325 Y N 0.515 120.500 120.300 -0.524 0.000 2.200 325 Y HA -0.259 4.292 4.550 0.002 0.000 0.290 325 Y C 2.374 178.241 175.900 -0.053 0.000 1.137 325 Y CA 1.602 59.604 58.100 -0.162 0.000 1.163 325 Y CB 0.017 38.383 38.460 -0.156 0.000 0.988 325 Y HN 0.066 nan 8.280 nan 0.000 0.518 326 L N -0.228 121.030 121.223 0.058 0.000 2.275 326 L HA -0.117 4.224 4.340 0.002 0.000 0.215 326 L C 2.168 179.022 176.870 -0.027 0.000 1.119 326 L CA 1.912 56.770 54.840 0.031 0.000 0.790 326 L CB -0.309 41.778 42.059 0.046 0.000 0.919 326 L HN 0.355 nan 8.230 nan 0.000 0.443 327 E N -0.302 119.863 120.200 -0.058 0.000 2.162 327 E HA -0.064 4.287 4.350 0.002 0.000 0.193 327 E C 1.839 178.428 176.600 -0.018 0.000 0.953 327 E CA 0.104 56.480 56.400 -0.040 0.000 0.849 327 E CB 0.166 29.836 29.700 -0.050 0.000 0.810 327 E HN 0.434 nan 8.360 nan 0.000 0.470 328 R N -0.256 120.247 120.500 0.005 0.000 2.334 328 R HA 0.155 4.496 4.340 0.002 0.000 0.216 328 R C 1.165 177.505 176.300 0.067 0.000 0.905 328 R CA 0.042 56.202 56.100 0.100 0.000 1.064 328 R CB 1.081 31.559 30.300 0.297 0.000 1.046 328 R HN 0.073 nan 8.270 nan 0.000 0.508 329 V N -0.480 119.399 119.914 -0.059 0.000 3.431 329 V HA 0.169 4.290 4.120 0.002 0.000 0.255 329 V C 0.874 176.871 176.094 -0.162 0.000 1.403 329 V CA 0.528 62.715 62.300 -0.187 0.000 1.101 329 V CB 0.327 31.807 31.823 -0.573 0.000 0.891 329 V HN 0.074 nan 8.190 nan 0.000 0.446 330 L N -1.400 119.752 121.223 -0.119 0.000 2.910 330 L HA 0.641 4.982 4.340 0.002 0.000 0.222 330 L C 1.179 178.033 176.870 -0.026 0.000 1.846 330 L CA -0.247 54.559 54.840 -0.057 0.000 2.581 330 L CB 0.155 42.196 42.059 -0.029 0.000 2.436 330 L HN -0.088 nan 8.230 nan 0.000 0.659 331 K N -0.641 119.754 120.400 -0.009 0.000 1.503 331 K HA 0.050 4.371 4.320 0.002 0.000 0.103 331 K C 0.135 176.739 176.600 0.008 0.000 2.473 331 K CA 0.835 57.121 56.287 -0.002 0.000 1.092 331 K CB -0.858 31.641 32.500 -0.002 0.000 2.753 331 K HN 0.646 nan 8.250 nan 0.000 0.353 332 G N 1.251 110.059 108.800 0.013 0.000 2.531 332 G HA2 0.414 4.375 3.960 0.002 0.000 0.313 332 G HA3 0.414 4.375 3.960 0.002 0.000 0.313 332 G C -0.917 174.002 174.900 0.032 0.000 1.238 332 G CA -0.301 44.811 45.100 0.020 0.000 0.994 332 G HN 0.143 nan 8.290 nan 0.000 0.493 333 D N 0.474 120.895 120.400 0.035 0.000 2.393 333 D HA 0.285 4.926 4.640 0.002 0.000 0.232 333 D C 0.272 176.604 176.300 0.053 0.000 1.192 333 D CA -0.002 54.025 54.000 0.046 0.000 0.882 333 D CB 1.737 42.560 40.800 0.038 0.000 1.038 333 D HN 0.000 nan 8.370 nan 0.000 0.499 334 V N 1.930 121.887 119.914 0.072 0.000 3.329 334 V HA -0.031 4.090 4.120 0.002 0.000 0.317 334 V C 1.638 177.797 176.094 0.108 0.000 1.495 334 V CA -0.227 62.120 62.300 0.079 0.000 1.105 334 V CB 0.318 32.188 31.823 0.078 0.000 0.985 334 V HN 0.344 nan 8.190 nan 0.000 0.475 335 E N 1.375 121.643 120.200 0.114 0.000 2.028 335 E HA -0.300 4.051 4.350 0.002 0.000 0.217 335 E C 1.593 178.249 176.600 0.093 0.000 1.039 335 E CA 2.088 58.562 56.400 0.123 0.000 0.882 335 E CB -0.144 29.617 29.700 0.101 0.000 0.794 335 E HN 0.491 nan 8.360 nan 0.000 0.488 336 K N -0.578 119.866 120.400 0.074 0.000 2.405 336 K HA -0.309 4.012 4.320 0.002 0.000 0.220 336 K C 1.914 178.553 176.600 0.066 0.000 0.714 336 K CA 2.490 58.814 56.287 0.062 0.000 1.146 336 K CB -1.312 31.221 32.500 0.054 0.000 0.945 336 K HN 0.177 nan 8.250 nan 0.000 0.655 337 L N 1.806 123.071 121.223 0.070 0.000 2.549 337 L HA -0.087 4.254 4.340 0.002 0.000 0.230 337 L C 1.268 178.178 176.870 0.067 0.000 1.162 337 L CA 0.765 55.648 54.840 0.072 0.000 0.834 337 L CB -0.656 41.449 42.059 0.077 0.000 0.947 337 L HN 0.290 nan 8.230 nan 0.000 0.452 338 S N 0.116 115.840 115.700 0.040 0.000 3.988 338 S HA 0.064 4.535 4.470 0.002 0.000 0.180 338 S C 0.276 174.902 174.600 0.042 0.000 1.242 338 S CA -0.222 57.916 58.200 -0.103 0.000 0.947 338 S CB -0.916 62.134 63.200 -0.250 0.000 1.519 338 S HN 0.263 nan 8.310 nan 0.000 0.439 339 K N 2.203 122.680 120.400 0.128 0.000 2.249 339 K HA 0.512 4.833 4.320 0.002 0.000 0.280 339 K C -0.468 176.382 176.600 0.417 0.000 1.033 339 K CA -0.346 56.086 56.287 0.242 0.000 0.946 339 K CB 0.429 33.012 32.500 0.139 0.000 1.005 339 K HN 0.722 nan 8.250 nan 0.000 0.469 340 F N -0.779 119.169 119.950 -0.005 0.000 2.684 340 F HA 0.319 4.847 4.527 0.002 0.000 0.329 340 F C -1.508 174.297 175.800 0.009 0.000 1.094 340 F CA -1.258 56.760 58.000 0.030 0.000 1.116 340 F CB 0.945 39.953 39.000 0.013 0.000 1.366 340 F HN 0.162 nan 8.300 nan 0.000 0.567 341 K N 5.276 125.627 120.400 -0.082 0.000 2.307 341 K HA 0.548 4.868 4.320 0.002 0.000 0.263 341 K C -0.318 176.229 176.600 -0.088 0.000 0.973 341 K CA -0.798 55.381 56.287 -0.179 0.000 0.846 341 K CB 2.647 35.077 32.500 -0.118 0.000 1.100 341 K HN 0.753 nan 8.250 nan 0.000 0.438 342 I N 4.281 124.787 120.570 -0.106 0.000 3.184 342 I HA 0.076 4.247 4.170 0.002 0.000 0.311 342 I C 0.481 176.590 176.117 -0.014 0.000 1.243 342 I CA -0.113 61.180 61.300 -0.012 0.000 1.393 342 I CB -0.531 37.478 38.000 0.015 0.000 1.471 342 I HN 0.372 nan 8.210 nan 0.000 0.540 343 R N 0.000 120.479 120.500 -0.035 0.000 2.786 343 R HA 0.000 4.341 4.340 0.002 0.000 0.208 343 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 343 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 343 R HN 0.000 nan 8.270 nan 0.000 0.535