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 1pzy_1_D DATA FIRST_RESID 132 DATA SEQUENCE TAcPEESPLL VGPMLIEFNI PVDLKLVEQQ NPKVKLGGRY TPMDcISPHK DATA SEQUENCE VAIIIPFRNR QEHLKYWLYY LHPILQRQQL DYGIYVINQA GESMFNRAKL DATA SEQUENCE LNVGFKEALK DYDYNcFVFS DVDLIPMNDH NTYRcFSQPR HISVAMDKFG DATA SEQUENCE FSLPYVQYFG GVSALSKQQF LSINGFPNNY WGAGGEDDDI YNRLAFRGMS DATA SEQUENCE VSRPNAVIGK TRMIRHSRDK KNEPNPQRFD RIAHTKETML SDGLNSLTYM DATA SEQUENCE VLEVQRYPLY TKITVDIGTP S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 132 T HA 0.000 nan 4.350 nan 0.000 0.228 132 T C 0.000 174.693 174.700 -0.012 0.000 1.109 132 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 132 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 133 A N 1.474 124.286 122.820 -0.014 0.000 2.401 133 A HA 0.561 4.881 4.320 -0.000 0.000 0.259 133 A C 0.755 178.331 177.584 -0.013 0.000 1.103 133 A CA -0.200 51.825 52.037 -0.021 0.000 0.789 133 A CB -0.229 18.755 19.000 -0.027 0.000 1.035 133 A HN 0.654 nan 8.150 nan 0.000 0.491 134 c N 4.101 122.692 118.600 -0.014 0.000 2.679 134 c HA 0.365 4.934 4.570 -0.000 0.000 0.417 134 c C -1.206 172.887 174.090 0.006 0.000 1.302 134 c CA -0.488 55.844 56.329 0.005 0.000 1.973 134 c CB -0.554 41.967 42.510 0.019 0.000 2.715 134 c HN 0.770 nan 8.230 nan 0.000 0.628 135 P HA 0.139 nan 4.420 nan 0.000 0.277 135 P C 0.667 177.992 177.300 0.042 0.000 1.240 135 P CA 0.035 63.151 63.100 0.026 0.000 0.798 135 P CB 0.621 32.338 31.700 0.029 0.000 0.979 136 E N 0.566 120.791 120.200 0.042 0.000 2.108 136 E HA -0.198 4.152 4.350 -0.000 0.000 0.203 136 E C 0.492 177.139 176.600 0.079 0.000 1.022 136 E CA 1.572 58.008 56.400 0.061 0.000 0.823 136 E CB 0.167 29.900 29.700 0.055 0.000 0.744 136 E HN 0.611 nan 8.360 nan 0.000 0.456 137 E N 0.054 120.295 120.200 0.069 0.000 2.222 137 E HA 0.219 4.569 4.350 -0.000 0.000 0.267 137 E C -1.116 175.513 176.600 0.049 0.000 0.884 137 E CA -0.270 56.173 56.400 0.071 0.000 0.764 137 E CB 1.631 31.385 29.700 0.089 0.000 1.169 137 E HN -0.101 nan 8.360 nan 0.000 0.413 138 S N 4.287 120.006 115.700 0.031 0.000 2.505 138 S HA 0.186 4.655 4.470 -0.000 0.000 0.276 138 S C -1.433 173.167 174.600 -0.001 0.000 1.274 138 S CA -1.251 56.958 58.200 0.015 0.000 1.053 138 S CB 0.887 64.089 63.200 0.002 0.000 0.919 138 S HN 0.479 nan 8.310 nan 0.000 0.490 139 P HA -0.002 nan 4.420 nan 0.000 0.233 139 P C 1.128 178.423 177.300 -0.008 0.000 1.167 139 P CA 0.597 63.702 63.100 0.008 0.000 0.770 139 P CB 0.094 31.803 31.700 0.014 0.000 0.837 140 L N -1.433 119.778 121.223 -0.020 0.000 2.341 140 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 140 L C 0.938 177.767 176.870 -0.069 0.000 1.115 140 L CA -0.136 54.683 54.840 -0.035 0.000 0.820 140 L CB -0.664 41.378 42.059 -0.028 0.000 0.944 140 L HN -0.058 nan 8.230 nan 0.000 0.452 141 L N 0.118 121.274 121.223 -0.111 0.000 2.554 141 L HA -0.112 4.228 4.340 -0.000 0.000 0.293 141 L C 1.113 177.909 176.870 -0.122 0.000 1.252 141 L CA 0.871 55.593 54.840 -0.197 0.000 0.862 141 L CB 0.499 42.299 42.059 -0.432 0.000 1.113 141 L HN -0.021 nan 8.230 nan 0.000 0.510 142 V N -0.616 119.232 119.914 -0.110 0.000 3.502 142 V HA 0.704 4.824 4.120 -0.000 0.000 0.288 142 V C 0.978 177.081 176.094 0.015 0.000 1.461 142 V CA 0.553 62.831 62.300 -0.037 0.000 1.029 142 V CB -0.151 31.645 31.823 -0.044 0.000 0.843 142 V HN 1.171 nan 8.190 nan 0.000 0.438 143 G N 1.154 109.974 108.800 0.033 0.000 2.496 143 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.243 143 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.243 143 G C -2.674 172.253 174.900 0.045 0.000 1.176 143 G CA -0.185 45.009 45.100 0.157 0.000 0.940 143 G HN 0.563 nan 8.290 nan 0.000 0.573 144 P HA 0.473 nan 4.420 nan 0.000 0.269 144 P C -0.005 177.263 177.300 -0.054 0.000 1.209 144 P CA 0.642 63.718 63.100 -0.040 0.000 0.776 144 P CB 0.456 32.125 31.700 -0.053 0.000 0.876 145 M N 1.587 121.138 119.600 -0.082 0.000 2.593 145 M HA 0.384 4.864 4.480 -0.000 0.000 0.290 145 M C -1.028 175.208 176.300 -0.106 0.000 1.244 145 M CA -1.076 54.173 55.300 -0.085 0.000 0.857 145 M CB 1.926 34.466 32.600 -0.100 0.000 1.738 145 M HN 0.031 nan 8.290 nan 0.000 0.461 146 L N 3.163 124.338 121.223 -0.080 0.000 2.265 146 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 146 L C -1.131 175.650 176.870 -0.148 0.000 1.058 146 L CA -0.070 54.715 54.840 -0.091 0.000 0.809 146 L CB 0.525 42.559 42.059 -0.042 0.000 1.179 146 L HN 0.435 nan 8.230 nan 0.000 0.429 147 I N 4.816 125.216 120.570 -0.282 0.000 2.355 147 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 147 I C -0.177 175.565 176.117 -0.625 0.000 0.999 147 I CA -0.437 60.513 61.300 -0.583 0.000 1.163 147 I CB 1.165 38.738 38.000 -0.712 0.000 1.316 147 I HN 0.618 nan 8.210 nan 0.000 0.454 148 E N 5.242 125.122 120.200 -0.534 0.000 2.317 148 E HA 0.490 4.840 4.350 -0.000 0.000 0.270 148 E C -1.044 175.150 176.600 -0.675 0.000 0.885 148 E CA -0.471 55.608 56.400 -0.535 0.000 0.760 148 E CB 2.307 31.906 29.700 -0.170 0.000 1.227 148 E HN 0.369 nan 8.360 nan 0.000 0.434 149 F N 1.301 121.148 119.950 -0.172 0.000 2.908 149 F HA 0.220 4.747 4.527 -0.000 0.000 0.328 149 F C 0.978 176.686 175.800 -0.154 0.000 1.211 149 F CA -0.376 57.316 58.000 -0.513 0.000 1.291 149 F CB -0.030 38.570 39.000 -0.666 0.000 0.962 149 F HN 0.427 nan 8.300 nan 0.000 0.505 150 N N 0.218 118.964 118.700 0.078 0.000 2.356 150 N HA 0.179 4.919 4.740 -0.000 0.000 0.178 150 N C 0.312 175.906 175.510 0.140 0.000 1.075 150 N CA 0.120 53.239 53.050 0.114 0.000 0.889 150 N CB 0.791 39.309 38.487 0.052 0.000 0.999 150 N HN 0.253 nan 8.380 nan 0.000 0.464 151 I N 2.230 122.897 120.570 0.162 0.000 2.390 151 I HA 0.350 4.520 4.170 -0.000 0.000 0.283 151 I C -2.383 173.796 176.117 0.104 0.000 1.016 151 I CA -2.132 59.225 61.300 0.094 0.000 1.151 151 I CB 1.450 39.453 38.000 0.005 0.000 1.293 151 I HN -0.226 nan 8.210 nan 0.000 0.458 152 P HA -0.062 nan 4.420 nan 0.000 0.264 152 P C -0.363 176.814 177.300 -0.206 0.000 1.179 152 P CA -0.023 63.023 63.100 -0.090 0.000 0.763 152 P CB 0.437 32.106 31.700 -0.051 0.000 0.806 153 V N -0.331 119.367 119.914 -0.359 0.000 2.966 153 V HA 0.611 4.731 4.120 -0.000 0.000 0.317 153 V C -0.400 175.577 176.094 -0.195 0.000 1.070 153 V CA -0.631 61.473 62.300 -0.327 0.000 1.008 153 V CB 2.017 33.595 31.823 -0.408 0.000 1.070 153 V HN 0.330 nan 8.190 nan 0.000 0.457 154 D N 2.194 122.512 120.400 -0.136 0.000 2.454 154 D HA 0.383 5.022 4.640 -0.000 0.000 0.247 154 D C 0.950 177.230 176.300 -0.033 0.000 1.129 154 D CA -0.352 53.604 54.000 -0.073 0.000 0.877 154 D CB 1.284 42.050 40.800 -0.056 0.000 1.082 154 D HN 0.617 nan 8.370 nan 0.000 0.537 155 L N 2.472 123.683 121.223 -0.020 0.000 2.263 155 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 155 L C 1.927 178.806 176.870 0.014 0.000 1.111 155 L CA 0.930 55.781 54.840 0.018 0.000 0.773 155 L CB -0.129 41.942 42.059 0.020 0.000 0.906 155 L HN 0.246 nan 8.230 nan 0.000 0.439 156 K N 0.001 120.401 120.400 -0.000 0.000 2.062 156 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 156 K C 1.838 178.439 176.600 0.002 0.000 1.051 156 K CA 1.090 57.377 56.287 -0.001 0.000 0.941 156 K CB -0.236 32.261 32.500 -0.005 0.000 0.719 156 K HN 0.025 nan 8.250 nan 0.000 0.440 157 L N -0.263 120.962 121.223 0.004 0.000 2.109 157 L HA -0.087 4.252 4.340 -0.000 0.000 0.207 157 L C 2.028 178.919 176.870 0.035 0.000 1.086 157 L CA 1.099 55.947 54.840 0.014 0.000 0.760 157 L CB -0.590 41.474 42.059 0.008 0.000 0.910 157 L HN -0.085 nan 8.230 nan 0.000 0.437 158 V N -0.690 119.258 119.914 0.057 0.000 2.490 158 V HA -0.270 3.849 4.120 -0.000 0.000 0.250 158 V C 2.346 178.441 176.094 0.002 0.000 1.061 158 V CA 1.546 63.891 62.300 0.076 0.000 1.064 158 V CB -0.523 31.374 31.823 0.124 0.000 0.670 158 V HN 0.494 nan 8.190 nan 0.000 0.461 159 E N -0.236 119.960 120.200 -0.008 0.000 2.046 159 E HA -0.219 4.131 4.350 -0.000 0.000 0.190 159 E C 2.332 178.912 176.600 -0.035 0.000 0.982 159 E CA 1.091 57.468 56.400 -0.037 0.000 0.800 159 E CB -0.159 29.527 29.700 -0.023 0.000 0.756 159 E HN 0.668 nan 8.360 nan 0.000 0.449 160 Q N 0.607 120.397 119.800 -0.017 0.000 2.170 160 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 160 Q C 2.104 178.092 176.000 -0.020 0.000 0.976 160 Q CA 1.146 56.940 55.803 -0.016 0.000 0.858 160 Q CB -0.036 28.698 28.738 -0.007 0.000 0.907 160 Q HN 0.328 nan 8.270 nan 0.000 0.433 161 Q N 0.269 120.058 119.800 -0.020 0.000 2.172 161 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 161 Q C 0.045 176.011 176.000 -0.056 0.000 0.964 161 Q CA 0.739 56.523 55.803 -0.030 0.000 0.855 161 Q CB 0.239 28.965 28.738 -0.021 0.000 0.918 161 Q HN 0.316 nan 8.270 nan 0.000 0.444 162 N N 0.197 118.853 118.700 -0.073 0.000 2.886 162 N HA 0.137 4.877 4.740 -0.000 0.000 0.285 162 N C -2.318 173.145 175.510 -0.079 0.000 1.706 162 N CA -1.018 51.973 53.050 -0.098 0.000 0.904 162 N CB 1.276 39.669 38.487 -0.156 0.000 1.224 162 N HN -0.030 nan 8.380 nan 0.000 0.488 163 P HA -0.157 nan 4.420 nan 0.000 0.223 163 P C 0.650 177.951 177.300 0.001 0.000 1.144 163 P CA 1.157 64.243 63.100 -0.023 0.000 0.783 163 P CB 0.311 32.004 31.700 -0.013 0.000 0.771 164 K N -1.273 119.146 120.400 0.031 0.000 2.361 164 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 164 K C 0.198 176.895 176.600 0.161 0.000 1.039 164 K CA 0.113 56.476 56.287 0.127 0.000 1.001 164 K CB 0.092 32.757 32.500 0.275 0.000 0.795 164 K HN -0.032 nan 8.250 nan 0.000 0.495 165 V N 3.380 123.331 119.914 0.061 0.000 2.421 165 V HA -0.008 4.112 4.120 -0.000 0.000 0.271 165 V C 0.192 176.274 176.094 -0.018 0.000 1.031 165 V CA 0.038 62.353 62.300 0.026 0.000 1.032 165 V CB 0.313 32.049 31.823 -0.145 0.000 1.009 165 V HN 0.152 nan 8.190 nan 0.000 0.477 166 K N 3.895 124.280 120.400 -0.025 0.000 2.120 166 K HA 0.336 4.656 4.320 -0.000 0.000 0.245 166 K C 0.057 176.624 176.600 -0.055 0.000 1.024 166 K CA -0.611 55.645 56.287 -0.051 0.000 0.906 166 K CB 0.357 32.809 32.500 -0.079 0.000 1.051 166 K HN 0.484 nan 8.250 nan 0.000 0.491 167 L N 2.025 123.212 121.223 -0.061 0.000 2.628 167 L HA 0.038 4.377 4.340 -0.000 0.000 0.274 167 L C 0.648 177.472 176.870 -0.077 0.000 1.209 167 L CA 1.987 56.786 54.840 -0.067 0.000 0.930 167 L CB -0.964 41.054 42.059 -0.069 0.000 1.183 167 L HN 0.942 nan 8.230 nan 0.000 0.492 168 G N 3.019 111.769 108.800 -0.084 0.000 2.163 168 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.213 168 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.213 168 G C 0.897 175.755 174.900 -0.069 0.000 0.991 168 G CA 0.059 45.099 45.100 -0.101 0.000 0.653 168 G HN 1.910 nan 8.290 nan 0.000 0.518 169 G N -0.753 108.054 108.800 0.012 0.000 2.225 169 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.264 169 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.264 169 G C 0.159 175.110 174.900 0.085 0.000 1.060 169 G CA 0.790 45.985 45.100 0.157 0.000 0.833 169 G HN 0.815 nan 8.290 nan 0.000 0.498 170 R N -0.861 119.617 120.500 -0.038 0.000 2.460 170 R HA 0.669 5.008 4.340 -0.000 0.000 0.303 170 R C -1.006 175.173 176.300 -0.201 0.000 0.968 170 R CA -0.824 55.181 56.100 -0.157 0.000 0.889 170 R CB 1.787 31.981 30.300 -0.177 0.000 1.123 170 R HN 0.406 nan 8.270 nan 0.000 0.455 171 Y N 0.098 120.059 120.300 -0.564 0.000 2.433 171 Y HA 0.372 4.922 4.550 -0.000 0.000 0.337 171 Y C -1.348 174.351 175.900 -0.335 0.000 1.026 171 Y CA -0.349 57.471 58.100 -0.467 0.000 1.037 171 Y CB 2.246 40.365 38.460 -0.569 0.000 1.245 171 Y HN 0.492 nan 8.280 nan 0.000 0.443 172 T N 8.375 122.251 114.554 -1.130 0.000 2.928 172 T HA 0.369 4.719 4.350 -0.000 0.000 0.296 172 T C -3.042 171.090 174.700 -0.946 0.000 1.000 172 T CA -1.427 60.198 62.100 -0.792 0.000 0.989 172 T CB 1.874 70.499 68.868 -0.403 0.000 1.005 172 T HN 0.428 nan 8.240 nan 0.000 0.442 173 P HA 0.094 nan 4.420 nan 0.000 0.264 173 P C 0.593 177.801 177.300 -0.153 0.000 1.193 173 P CA -0.244 62.715 63.100 -0.234 0.000 0.763 173 P CB 0.753 32.456 31.700 0.004 0.000 0.810 174 M N 2.381 121.935 119.600 -0.077 0.000 2.171 174 M HA -0.073 4.407 4.480 -0.000 0.000 0.260 174 M C 1.768 178.055 176.300 -0.021 0.000 1.087 174 M CA 1.681 56.951 55.300 -0.050 0.000 1.154 174 M CB -1.441 31.148 32.600 -0.019 0.000 1.331 174 M HN 0.404 nan 8.290 nan 0.000 0.431 175 D N 0.689 121.093 120.400 0.006 0.000 2.133 175 D HA -0.135 4.504 4.640 -0.000 0.000 0.192 175 D C 1.201 177.503 176.300 0.003 0.000 1.001 175 D CA 1.311 55.317 54.000 0.010 0.000 0.844 175 D CB -0.563 40.252 40.800 0.026 0.000 0.944 175 D HN 0.485 nan 8.370 nan 0.000 0.447 176 c N -1.168 117.434 118.600 0.004 0.000 3.161 176 c HA 0.775 5.345 4.570 -0.000 0.000 0.330 176 c C -0.275 173.807 174.090 -0.014 0.000 1.396 176 c CA -1.420 54.908 56.329 -0.002 0.000 1.536 176 c CB 1.104 43.620 42.510 0.009 0.000 1.978 176 c HN 0.161 nan 8.230 nan 0.000 0.454 177 I N 2.609 123.167 120.570 -0.019 0.000 2.307 177 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 177 I C 0.510 176.605 176.117 -0.036 0.000 1.021 177 I CA 0.381 61.663 61.300 -0.030 0.000 1.224 177 I CB 1.306 39.286 38.000 -0.034 0.000 1.376 177 I HN 0.790 nan 8.210 nan 0.000 0.470 178 S N 7.874 123.557 115.700 -0.027 0.000 2.545 178 S HA 0.390 4.860 4.470 -0.000 0.000 0.275 178 S C -1.176 173.358 174.600 -0.110 0.000 1.299 178 S CA -1.184 56.990 58.200 -0.043 0.000 1.048 178 S CB 0.967 64.196 63.200 0.049 0.000 0.938 178 S HN 0.521 nan 8.310 nan 0.000 0.496 179 P HA 0.139 nan 4.420 nan 0.000 0.261 179 P C -0.632 176.502 177.300 -0.276 0.000 1.268 179 P CA 0.153 63.077 63.100 -0.294 0.000 0.833 179 P CB 0.051 31.524 31.700 -0.378 0.000 1.231 180 H N 1.302 120.384 119.070 0.019 0.000 2.724 180 H HA 0.325 4.881 4.556 -0.000 0.000 0.278 180 H C 0.032 175.413 175.328 0.088 0.000 1.159 180 H CA -0.338 55.733 56.048 0.037 0.000 1.254 180 H CB 0.523 30.309 29.762 0.040 0.000 1.412 180 H HN 0.059 nan 8.280 nan 0.000 0.488 181 K N 3.142 123.645 120.400 0.171 0.000 2.244 181 K HA 0.320 4.640 4.320 -0.000 0.000 0.263 181 K C -0.490 176.274 176.600 0.274 0.000 1.103 181 K CA -0.378 56.035 56.287 0.210 0.000 0.966 181 K CB 0.977 33.497 32.500 0.033 0.000 1.429 181 K HN 0.196 nan 8.250 nan 0.000 0.434 182 V N 2.048 122.158 119.914 0.327 0.000 2.435 182 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 182 V C -0.082 176.070 176.094 0.097 0.000 1.030 182 V CA -1.042 61.349 62.300 0.152 0.000 0.881 182 V CB 1.524 33.431 31.823 0.139 0.000 0.983 182 V HN 0.708 nan 8.190 nan 0.000 0.445 183 A N 6.271 128.829 122.820 -0.436 0.000 2.258 183 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 183 A C -0.501 176.949 177.584 -0.224 0.000 1.279 183 A CA -0.471 51.196 52.037 -0.617 0.000 0.876 183 A CB 0.277 18.413 19.000 -1.441 0.000 1.170 183 A HN 0.796 nan 8.150 nan 0.000 0.520 184 I N 3.351 123.954 120.570 0.055 0.000 2.315 184 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 184 I C -0.893 175.273 176.117 0.081 0.000 1.006 184 I CA -0.401 60.947 61.300 0.080 0.000 1.265 184 I CB 1.200 39.347 38.000 0.245 0.000 1.387 184 I HN 0.435 nan 8.210 nan 0.000 0.475 185 I N 7.809 128.374 120.570 -0.009 0.000 2.339 185 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 185 I C -0.067 176.093 176.117 0.072 0.000 0.994 185 I CA -0.070 61.272 61.300 0.070 0.000 1.191 185 I CB 1.169 39.246 38.000 0.129 0.000 1.343 185 I HN 0.346 nan 8.210 nan 0.000 0.458 186 I N 8.578 129.151 120.570 0.005 0.000 2.382 186 I HA 0.352 4.521 4.170 -0.000 0.000 0.285 186 I C -2.258 173.914 176.117 0.093 0.000 1.007 186 I CA -1.979 59.295 61.300 -0.045 0.000 1.142 186 I CB 1.615 39.432 38.000 -0.306 0.000 1.289 186 I HN 0.313 nan 8.210 nan 0.000 0.453 187 P HA 0.159 nan 4.420 nan 0.000 0.271 187 P C -1.093 176.466 177.300 0.431 0.000 1.216 187 P CA 0.233 63.504 63.100 0.285 0.000 0.771 187 P CB 0.986 32.861 31.700 0.292 0.000 0.864 188 F N 2.879 122.995 119.950 0.276 0.000 2.654 188 F HA 0.654 5.181 4.527 -0.000 0.000 0.308 188 F C -1.195 174.739 175.800 0.223 0.000 1.108 188 F CA -0.921 57.178 58.000 0.165 0.000 0.957 188 F CB 2.244 41.266 39.000 0.036 0.000 1.309 188 F HN 0.350 nan 8.300 nan 0.000 0.446 189 R N 4.081 124.117 120.500 -0.774 0.000 3.262 189 R HA 0.217 4.557 4.340 -0.000 0.000 0.270 189 R C -1.258 174.536 176.300 -0.845 0.000 1.147 189 R CA -0.385 55.354 56.100 -0.602 0.000 1.189 189 R CB 0.388 30.633 30.300 -0.091 0.000 1.271 189 R HN 0.866 nan 8.270 nan 0.000 0.447 190 N N 2.076 120.317 118.700 -0.765 0.000 2.727 190 N HA -0.176 4.563 4.740 -0.000 0.000 0.249 190 N C -0.867 174.299 175.510 -0.573 0.000 1.048 190 N CA 1.016 53.775 53.050 -0.485 0.000 0.714 190 N CB -0.219 38.093 38.487 -0.292 0.000 0.959 190 N HN 0.562 nan 8.380 nan 0.000 0.544 191 R N -0.021 119.989 120.500 -0.816 0.000 2.734 191 R HA 0.156 4.496 4.340 -0.000 0.000 0.395 191 R C 0.959 177.249 176.300 -0.017 0.000 1.096 191 R CA -0.309 55.486 56.100 -0.507 0.000 1.071 191 R CB 0.619 30.615 30.300 -0.507 0.000 1.348 191 R HN 0.298 nan 8.270 nan 0.000 0.600 192 Q N 1.049 120.896 119.800 0.078 0.000 2.124 192 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 192 Q C 1.368 177.416 176.000 0.081 0.000 0.977 192 Q CA 1.750 57.668 55.803 0.191 0.000 0.850 192 Q CB 0.365 29.183 28.738 0.133 0.000 0.901 192 Q HN 0.160 nan 8.270 nan 0.000 0.429 193 E N -0.372 119.836 120.200 0.012 0.000 2.031 193 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 193 E C 2.023 178.752 176.600 0.216 0.000 0.994 193 E CA 1.532 57.959 56.400 0.045 0.000 0.800 193 E CB -0.549 29.187 29.700 0.060 0.000 0.752 193 E HN 0.682 nan 8.360 nan 0.000 0.447 194 H N 0.583 119.749 119.070 0.160 0.000 2.353 194 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 194 H C 2.417 177.915 175.328 0.283 0.000 1.103 194 H CA 0.757 56.950 56.048 0.241 0.000 1.293 194 H CB -0.037 29.791 29.762 0.109 0.000 1.372 194 H HN 0.060 nan 8.280 nan 0.000 0.501 195 L N 0.936 122.351 121.223 0.320 0.000 2.042 195 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 195 L C 2.214 179.216 176.870 0.220 0.000 1.076 195 L CA 1.512 56.469 54.840 0.194 0.000 0.749 195 L CB -0.183 41.863 42.059 -0.022 0.000 0.893 195 L HN 0.243 nan 8.230 nan 0.000 0.432 196 K N -1.162 119.319 120.400 0.136 0.000 2.057 196 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 196 K C 1.911 178.614 176.600 0.171 0.000 1.049 196 K CA 1.752 58.081 56.287 0.070 0.000 0.931 196 K CB -0.288 32.151 32.500 -0.102 0.000 0.714 196 K HN 0.287 nan 8.250 nan 0.000 0.440 197 Y N -1.420 119.050 120.300 0.283 0.000 2.200 197 Y HA -0.275 4.274 4.550 -0.000 0.000 0.290 197 Y C 2.273 178.458 175.900 0.475 0.000 1.137 197 Y CA 1.004 59.330 58.100 0.376 0.000 1.163 197 Y CB -0.187 38.564 38.460 0.484 0.000 0.988 197 Y HN 0.257 nan 8.280 nan 0.000 0.518 198 W N 0.770 122.329 121.300 0.430 0.000 2.338 198 W HA -0.251 4.409 4.660 -0.000 0.000 0.304 198 W C 1.782 178.429 176.519 0.215 0.000 1.212 198 W CA 1.855 59.378 57.345 0.298 0.000 1.264 198 W CB -0.416 29.149 29.460 0.176 0.000 1.142 198 W HN -0.019 nan 8.180 nan 0.000 0.512 199 L N -0.939 120.598 121.223 0.523 0.000 2.027 199 L HA -0.238 4.102 4.340 -0.000 0.000 0.206 199 L C 2.435 179.442 176.870 0.228 0.000 1.074 199 L CA 1.635 56.720 54.840 0.407 0.000 0.745 199 L CB -1.425 40.906 42.059 0.454 0.000 0.898 199 L HN 0.070 nan 8.230 nan 0.000 0.433 200 Y N -0.131 120.216 120.300 0.079 0.000 2.114 200 Y HA -0.358 4.192 4.550 -0.000 0.000 0.282 200 Y C 2.351 178.162 175.900 -0.148 0.000 1.165 200 Y CA 1.720 59.774 58.100 -0.078 0.000 1.148 200 Y CB -0.570 37.767 38.460 -0.204 0.000 0.972 200 Y HN 0.064 nan 8.280 nan 0.000 0.504 201 Y N -1.386 118.833 120.300 -0.134 0.000 2.176 201 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 201 Y C 2.432 178.063 175.900 -0.447 0.000 1.122 201 Y CA 0.554 58.462 58.100 -0.320 0.000 1.128 201 Y CB -0.318 38.051 38.460 -0.151 0.000 1.005 201 Y HN 0.083 nan 8.280 nan 0.000 0.509 202 L N -0.351 120.589 121.223 -0.472 0.000 2.083 202 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 202 L C 2.297 178.807 176.870 -0.601 0.000 1.083 202 L CA 1.868 56.227 54.840 -0.802 0.000 0.752 202 L CB -1.441 39.603 42.059 -1.692 0.000 0.899 202 L HN 0.421 nan 8.230 nan 0.000 0.433 203 H N 0.268 119.127 119.070 -0.352 0.000 2.319 203 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 203 H C -0.397 174.782 175.328 -0.248 0.000 1.097 203 H CA 2.142 58.071 56.048 -0.198 0.000 1.285 203 H CB -1.244 28.487 29.762 -0.052 0.000 1.368 203 H HN 0.311 nan 8.280 nan 0.000 0.495 204 P HA -0.086 nan 4.420 nan 0.000 0.219 204 P C 1.933 179.099 177.300 -0.223 0.000 1.150 204 P CA 1.054 64.041 63.100 -0.188 0.000 0.814 204 P CB -0.040 31.536 31.700 -0.207 0.000 0.787 205 I N -0.287 120.115 120.570 -0.280 0.000 2.142 205 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 205 I C 2.622 178.547 176.117 -0.320 0.000 1.078 205 I CA 1.300 62.419 61.300 -0.302 0.000 1.343 205 I CB -0.770 37.000 38.000 -0.382 0.000 1.046 205 I HN -0.183 nan 8.210 nan 0.000 0.405 206 L N -0.029 120.927 121.223 -0.444 0.000 2.127 206 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 206 L C 2.540 179.286 176.870 -0.208 0.000 1.089 206 L CA 1.407 55.951 54.840 -0.494 0.000 0.757 206 L CB -0.587 40.834 42.059 -1.063 0.000 0.899 206 L HN 0.360 nan 8.230 nan 0.000 0.434 207 Q N -0.504 119.185 119.800 -0.185 0.000 2.096 207 Q HA -0.110 4.229 4.340 -0.000 0.000 0.197 207 Q C 2.372 178.335 176.000 -0.061 0.000 0.964 207 Q CA 0.962 56.653 55.803 -0.187 0.000 0.838 207 Q CB 0.063 28.519 28.738 -0.470 0.000 0.906 207 Q HN 0.406 nan 8.270 nan 0.000 0.444 208 R N 0.433 120.870 120.500 -0.105 0.000 2.120 208 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 208 R C 1.809 178.086 176.300 -0.039 0.000 1.123 208 R CA 1.090 57.146 56.100 -0.073 0.000 0.975 208 R CB -0.047 30.186 30.300 -0.113 0.000 0.866 208 R HN 0.320 nan 8.270 nan 0.000 0.446 209 Q N 0.630 120.402 119.800 -0.047 0.000 2.482 209 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 209 Q C -0.317 175.735 176.000 0.087 0.000 0.961 209 Q CA 0.145 55.943 55.803 -0.009 0.000 0.945 209 Q CB 0.280 28.991 28.738 -0.045 0.000 1.012 209 Q HN 0.271 nan 8.270 nan 0.000 0.515 210 Q N 0.132 120.018 119.800 0.142 0.000 2.435 210 Q HA -0.206 4.134 4.340 -0.000 0.000 0.312 210 Q C -1.032 175.130 176.000 0.270 0.000 1.333 210 Q CA 0.302 56.239 55.803 0.224 0.000 0.883 210 Q CB -1.833 26.995 28.738 0.149 0.000 1.170 210 Q HN 0.399 nan 8.270 nan 0.000 0.443 211 L N -0.050 121.385 121.223 0.354 0.000 2.343 211 L HA 0.408 4.747 4.340 -0.000 0.000 0.275 211 L C 0.491 177.634 176.870 0.455 0.000 1.056 211 L CA -0.832 54.240 54.840 0.386 0.000 0.804 211 L CB 0.920 43.187 42.059 0.347 0.000 1.203 211 L HN -0.024 nan 8.230 nan 0.000 0.440 212 D N 2.124 122.711 120.400 0.312 0.000 2.468 212 D HA 0.215 4.855 4.640 -0.000 0.000 0.218 212 D C -0.998 175.487 176.300 0.307 0.000 1.155 212 D CA -0.091 54.016 54.000 0.179 0.000 0.924 212 D CB 0.019 40.905 40.800 0.142 0.000 1.029 212 D HN 0.301 nan 8.370 nan 0.000 0.515 213 Y N 0.531 120.973 120.300 0.236 0.000 2.630 213 Y HA 0.862 5.412 4.550 -0.000 0.000 0.337 213 Y C -0.152 175.925 175.900 0.295 0.000 1.051 213 Y CA -1.467 56.806 58.100 0.289 0.000 1.121 213 Y CB 1.379 39.981 38.460 0.237 0.000 1.299 213 Y HN 0.164 nan 8.280 nan 0.000 0.498 214 G N 1.962 111.063 108.800 0.502 0.000 2.701 214 G HA2 0.592 4.552 3.960 -0.000 0.000 0.300 214 G HA3 0.592 4.552 3.960 -0.000 0.000 0.300 214 G C -1.890 173.213 174.900 0.339 0.000 1.410 214 G CA -0.926 44.383 45.100 0.348 0.000 1.014 214 G HN 0.561 nan 8.290 nan 0.000 0.509 215 I N 1.599 122.254 120.570 0.142 0.000 2.336 215 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 215 I C -1.069 174.954 176.117 -0.156 0.000 0.991 215 I CA -1.056 60.327 61.300 0.139 0.000 1.227 215 I CB 0.955 39.114 38.000 0.264 0.000 1.366 215 I HN 0.365 nan 8.210 nan 0.000 0.466 216 Y N 4.876 125.200 120.300 0.039 0.000 2.326 216 Y HA 0.415 4.965 4.550 -0.000 0.000 0.329 216 Y C 0.047 175.920 175.900 -0.045 0.000 0.973 216 Y CA -0.888 57.229 58.100 0.029 0.000 1.162 216 Y CB 1.943 40.412 38.460 0.015 0.000 1.147 216 Y HN 0.189 nan 8.280 nan 0.000 0.456 217 V N 5.708 125.652 119.914 0.049 0.000 2.350 217 V HA 0.305 4.425 4.120 -0.000 0.000 0.276 217 V C -0.189 175.922 176.094 0.029 0.000 1.028 217 V CA -0.638 61.602 62.300 -0.101 0.000 0.860 217 V CB 0.761 32.342 31.823 -0.403 0.000 0.990 217 V HN 0.494 nan 8.190 nan 0.000 0.453 218 I N 4.418 125.044 120.570 0.093 0.000 2.291 218 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 218 I C 0.216 176.457 176.117 0.207 0.000 1.050 218 I CA -0.348 61.029 61.300 0.128 0.000 1.245 218 I CB 0.631 38.684 38.000 0.088 0.000 1.405 218 I HN 0.577 nan 8.210 nan 0.000 0.478 219 N N 5.632 124.468 118.700 0.227 0.000 2.414 219 N HA 0.074 4.813 4.740 -0.000 0.000 0.256 219 N C -0.214 175.449 175.510 0.257 0.000 1.029 219 N CA -0.177 53.089 53.050 0.360 0.000 0.948 219 N CB 0.929 39.628 38.487 0.353 0.000 1.102 219 N HN 0.515 nan 8.380 nan 0.000 0.496 220 Q N 2.908 122.868 119.800 0.267 0.000 2.307 220 Q HA 0.409 4.748 4.340 -0.000 0.000 0.259 220 Q C -0.669 175.444 176.000 0.187 0.000 0.998 220 Q CA -0.707 55.208 55.803 0.187 0.000 0.923 220 Q CB 0.517 29.360 28.738 0.175 0.000 1.196 220 Q HN 0.733 nan 8.270 nan 0.000 0.416 221 A N 3.437 126.354 122.820 0.161 0.000 2.351 221 A HA 0.741 5.061 4.320 -0.000 0.000 0.257 221 A C 0.504 178.169 177.584 0.134 0.000 1.087 221 A CA 0.576 52.699 52.037 0.143 0.000 0.798 221 A CB 0.317 19.396 19.000 0.131 0.000 1.033 221 A HN 1.111 nan 8.150 nan 0.000 0.488 222 G N 0.473 109.340 108.800 0.113 0.000 2.685 222 G HA2 0.010 3.970 3.960 -0.000 0.000 0.387 222 G HA3 0.010 3.970 3.960 -0.000 0.000 0.387 222 G C -0.174 174.787 174.900 0.100 0.000 1.324 222 G CA 0.291 45.451 45.100 0.100 0.000 0.878 222 G HN 0.814 nan 8.290 nan 0.000 0.527 223 E N -0.365 119.887 120.200 0.086 0.000 2.583 223 E HA 0.346 4.695 4.350 -0.000 0.000 0.213 223 E C 1.478 178.132 176.600 0.090 0.000 0.989 223 E CA 0.693 57.140 56.400 0.079 0.000 0.991 223 E CB 0.545 30.276 29.700 0.051 0.000 1.040 223 E HN 0.885 nan 8.360 nan 0.000 0.481 224 S N -0.320 115.445 115.700 0.107 0.000 2.634 224 S HA 0.211 4.681 4.470 -0.000 0.000 0.261 224 S C 0.758 175.477 174.600 0.198 0.000 1.271 224 S CA -0.770 57.492 58.200 0.104 0.000 0.985 224 S CB 0.529 63.761 63.200 0.053 0.000 0.968 224 S HN -0.013 nan 8.310 nan 0.000 0.568 225 M N 1.325 121.056 119.600 0.218 0.000 2.245 225 M HA 0.108 4.588 4.480 -0.000 0.000 0.335 225 M C -0.154 176.410 176.300 0.440 0.000 1.155 225 M CA 0.176 55.666 55.300 0.317 0.000 1.055 225 M CB -0.772 32.019 32.600 0.319 0.000 1.670 225 M HN 0.774 nan 8.290 nan 0.000 0.447 226 F N 4.219 124.277 119.950 0.181 0.000 2.543 226 F HA 0.042 4.569 4.527 -0.000 0.000 0.375 226 F C 0.733 176.558 175.800 0.040 0.000 1.075 226 F CA 0.216 58.277 58.000 0.102 0.000 1.225 226 F CB 0.144 39.169 39.000 0.041 0.000 1.099 226 F HN 0.483 nan 8.300 nan 0.000 0.561 227 N N 6.448 124.727 118.700 -0.703 0.000 2.898 227 N HA 0.129 4.868 4.740 -0.000 0.000 0.245 227 N C 1.170 176.185 175.510 -0.825 0.000 1.185 227 N CA -0.210 52.394 53.050 -0.743 0.000 0.879 227 N CB 0.226 38.092 38.487 -1.036 0.000 1.157 227 N HN 0.873 nan 8.380 nan 0.000 0.503 228 R N 2.117 122.215 120.500 -0.670 0.000 2.115 228 R HA -0.198 4.141 4.340 -0.000 0.000 0.239 228 R C 1.619 177.786 176.300 -0.222 0.000 1.133 228 R CA 2.294 58.182 56.100 -0.353 0.000 0.935 228 R CB -0.158 30.171 30.300 0.048 0.000 0.853 228 R HN 0.442 nan 8.270 nan 0.000 0.433 229 A N 0.886 123.587 122.820 -0.198 0.000 1.908 229 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 229 A C 2.147 179.678 177.584 -0.089 0.000 1.181 229 A CA 1.833 53.800 52.037 -0.116 0.000 0.627 229 A CB -0.547 18.357 19.000 -0.160 0.000 0.818 229 A HN 0.464 nan 8.150 nan 0.000 0.445 230 K N -0.452 119.816 120.400 -0.221 0.000 2.097 230 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 230 K C 1.832 178.310 176.600 -0.204 0.000 1.050 230 K CA 1.041 57.197 56.287 -0.218 0.000 0.938 230 K CB -0.266 32.032 32.500 -0.336 0.000 0.718 230 K HN 0.506 nan 8.250 nan 0.000 0.442 231 L N 0.839 121.924 121.223 -0.230 0.000 2.093 231 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 231 L C 2.273 179.104 176.870 -0.064 0.000 1.085 231 L CA 0.903 55.646 54.840 -0.161 0.000 0.755 231 L CB -0.392 41.572 42.059 -0.158 0.000 0.904 231 L HN 0.211 nan 8.230 nan 0.000 0.435 232 L N -0.403 120.814 121.223 -0.010 0.000 2.017 232 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 232 L C 2.421 179.298 176.870 0.011 0.000 1.073 232 L CA 1.100 55.995 54.840 0.092 0.000 0.745 232 L CB -0.732 41.385 42.059 0.096 0.000 0.894 232 L HN 0.353 nan 8.230 nan 0.000 0.432 233 N N -0.035 118.631 118.700 -0.056 0.000 2.104 233 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 233 N C 1.896 177.376 175.510 -0.049 0.000 1.024 233 N CA 1.271 54.293 53.050 -0.046 0.000 0.853 233 N CB -0.546 37.916 38.487 -0.041 0.000 1.008 233 N HN 0.097 nan 8.380 nan 0.000 0.424 234 V N 0.910 120.708 119.914 -0.192 0.000 2.287 234 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 234 V C 2.440 178.440 176.094 -0.156 0.000 1.053 234 V CA 2.097 64.174 62.300 -0.371 0.000 1.027 234 V CB -1.286 30.211 31.823 -0.544 0.000 0.646 234 V HN 0.369 nan 8.190 nan 0.000 0.447 235 G N -0.820 107.940 108.800 -0.066 0.000 2.446 235 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 235 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 235 G C 1.551 176.378 174.900 -0.122 0.000 1.168 235 G CA 1.131 46.204 45.100 -0.045 0.000 0.771 235 G HN 0.496 nan 8.290 nan 0.000 0.551 236 F N 1.635 121.410 119.950 -0.292 0.000 2.065 236 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 236 F C 2.636 178.239 175.800 -0.328 0.000 1.112 236 F CA 2.081 59.727 58.000 -0.590 0.000 1.212 236 F CB -0.009 38.427 39.000 -0.939 0.000 0.975 236 F HN -0.064 nan 8.300 nan 0.000 0.476 237 K N 0.324 120.655 120.400 -0.115 0.000 2.026 237 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 237 K C 2.031 178.586 176.600 -0.076 0.000 1.048 237 K CA 1.504 57.743 56.287 -0.082 0.000 0.929 237 K CB -0.573 32.019 32.500 0.155 0.000 0.713 237 K HN 0.334 nan 8.250 nan 0.000 0.439 238 E N 0.563 120.740 120.200 -0.039 0.000 2.072 238 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 238 E C 1.977 178.533 176.600 -0.073 0.000 0.985 238 E CA 1.017 57.423 56.400 0.009 0.000 0.801 238 E CB -0.237 29.501 29.700 0.064 0.000 0.750 238 E HN 0.249 nan 8.360 nan 0.000 0.452 239 A N 1.267 123.895 122.820 -0.319 0.000 1.902 239 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 239 A C 2.384 179.983 177.584 0.024 0.000 1.181 239 A CA 1.113 52.831 52.037 -0.530 0.000 0.623 239 A CB -0.783 17.639 19.000 -0.965 0.000 0.818 239 A HN 0.205 nan 8.150 nan 0.000 0.443 240 L N -0.741 120.471 121.223 -0.019 0.000 2.187 240 L HA -0.207 4.132 4.340 -0.000 0.000 0.213 240 L C 2.403 179.317 176.870 0.073 0.000 1.100 240 L CA 1.455 56.331 54.840 0.059 0.000 0.765 240 L CB -0.364 41.606 42.059 -0.148 0.000 0.904 240 L HN 0.390 nan 8.230 nan 0.000 0.437 241 K N -0.392 120.045 120.400 0.062 0.000 2.283 241 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 241 K C 1.312 177.984 176.600 0.121 0.000 1.048 241 K CA 1.080 57.414 56.287 0.080 0.000 0.948 241 K CB -0.009 32.541 32.500 0.082 0.000 0.742 241 K HN 0.310 nan 8.250 nan 0.000 0.458 242 D N -1.259 119.261 120.400 0.199 0.000 2.259 242 D HA -0.009 4.631 4.640 -0.000 0.000 0.216 242 D C -0.091 176.341 176.300 0.221 0.000 0.961 242 D CA 0.965 55.104 54.000 0.232 0.000 0.878 242 D CB 0.285 41.307 40.800 0.371 0.000 1.009 242 D HN -0.013 nan 8.370 nan 0.000 0.490 243 Y N 0.588 120.866 120.300 -0.038 0.000 2.625 243 Y HA 0.171 4.721 4.550 -0.000 0.000 0.338 243 Y C -1.300 174.402 175.900 -0.332 0.000 1.123 243 Y CA -1.698 56.206 58.100 -0.325 0.000 1.046 243 Y CB 1.370 39.379 38.460 -0.752 0.000 1.299 243 Y HN -0.223 nan 8.280 nan 0.000 0.464 244 D N 2.095 122.083 120.400 -0.687 0.000 2.619 244 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 244 D C -0.824 175.186 176.300 -0.483 0.000 1.133 244 D CA 0.053 53.773 54.000 -0.467 0.000 1.017 244 D CB -1.121 39.434 40.800 -0.410 0.000 1.077 244 D HN 0.311 nan 8.370 nan 0.000 0.503 245 Y N 1.388 121.560 120.300 -0.214 0.000 2.497 245 Y HA 0.035 4.584 4.550 -0.000 0.000 0.334 245 Y C 1.715 177.480 175.900 -0.225 0.000 1.199 245 Y CA -0.187 57.757 58.100 -0.259 0.000 1.425 245 Y CB 0.715 38.895 38.460 -0.466 0.000 1.291 245 Y HN 0.282 nan 8.280 nan 0.000 0.562 246 N N -0.271 118.405 118.700 -0.040 0.000 2.210 246 N HA 0.108 4.848 4.740 -0.000 0.000 0.203 246 N C -0.728 174.807 175.510 0.041 0.000 1.175 246 N CA -0.109 52.963 53.050 0.037 0.000 0.894 246 N CB 0.484 38.990 38.487 0.033 0.000 1.041 246 N HN 0.391 nan 8.380 nan 0.000 0.506 247 c N 0.290 118.797 118.600 -0.154 0.000 2.626 247 c HA 0.755 5.325 4.570 -0.000 0.000 0.310 247 c C -1.904 171.874 174.090 -0.521 0.000 1.191 247 c CA -0.967 55.291 56.329 -0.118 0.000 1.517 247 c CB -0.075 42.438 42.510 0.005 0.000 2.102 247 c HN 0.273 nan 8.230 nan 0.000 0.479 248 F N 4.360 124.267 119.950 -0.071 0.000 2.539 248 F HA 0.532 5.059 4.527 -0.000 0.000 0.328 248 F C -0.001 175.495 175.800 -0.507 0.000 1.148 248 F CA -0.638 57.141 58.000 -0.367 0.000 0.940 248 F CB 1.910 40.608 39.000 -0.503 0.000 1.194 248 F HN 0.313 nan 8.300 nan 0.000 0.438 249 V N 4.455 124.158 119.914 -0.352 0.000 2.394 249 V HA 0.358 4.478 4.120 -0.000 0.000 0.282 249 V C -0.607 175.246 176.094 -0.401 0.000 1.031 249 V CA -0.755 61.387 62.300 -0.263 0.000 0.881 249 V CB 1.099 32.881 31.823 -0.068 0.000 0.982 249 V HN 0.470 nan 8.190 nan 0.000 0.451 250 F N 3.353 123.363 119.950 0.100 0.000 2.361 250 F HA 0.590 5.117 4.527 -0.000 0.000 0.364 250 F C 0.520 176.351 175.800 0.051 0.000 1.117 250 F CA -0.129 57.933 58.000 0.103 0.000 1.071 250 F CB 1.804 40.911 39.000 0.178 0.000 1.188 250 F HN 0.443 nan 8.300 nan 0.000 0.464 251 S N 2.552 118.368 115.700 0.193 0.000 2.521 251 S HA 0.427 4.897 4.470 -0.000 0.000 0.295 251 S C -0.941 173.726 174.600 0.111 0.000 1.098 251 S CA -0.980 57.322 58.200 0.171 0.000 0.999 251 S CB 0.907 64.291 63.200 0.307 0.000 1.034 251 S HN 0.464 nan 8.310 nan 0.000 0.483 252 D N 2.322 122.801 120.400 0.131 0.000 2.362 252 D HA 0.106 4.745 4.640 -0.000 0.000 0.242 252 D C 1.753 178.091 176.300 0.064 0.000 1.132 252 D CA -0.118 53.945 54.000 0.104 0.000 0.907 252 D CB 1.377 42.249 40.800 0.120 0.000 1.195 252 D HN 0.443 nan 8.370 nan 0.000 0.429 253 V N -0.436 119.493 119.914 0.025 0.000 2.626 253 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 253 V C 0.970 177.177 176.094 0.189 0.000 1.067 253 V CA 1.556 63.856 62.300 0.002 0.000 1.081 253 V CB -0.591 31.303 31.823 0.120 0.000 0.686 253 V HN 0.451 nan 8.190 nan 0.000 0.468 254 D N -0.049 120.421 120.400 0.116 0.000 2.358 254 D HA 0.202 4.842 4.640 -0.000 0.000 0.224 254 D C 0.263 176.575 176.300 0.019 0.000 1.123 254 D CA -0.104 53.875 54.000 -0.036 0.000 0.833 254 D CB -0.417 40.254 40.800 -0.215 0.000 0.946 254 D HN 0.512 nan 8.370 nan 0.000 0.505 255 L N 0.904 122.250 121.223 0.204 0.000 2.325 255 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 255 L C -0.647 176.374 176.870 0.251 0.000 1.004 255 L CA -0.889 54.067 54.840 0.193 0.000 0.823 255 L CB 1.918 44.093 42.059 0.193 0.000 1.236 255 L HN -0.104 nan 8.230 nan 0.000 0.415 256 I N 4.878 125.545 120.570 0.162 0.000 2.436 256 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 256 I C -2.280 173.836 176.117 -0.002 0.000 1.010 256 I CA -2.435 58.895 61.300 0.049 0.000 1.098 256 I CB 1.814 39.812 38.000 -0.003 0.000 1.266 256 I HN 0.302 nan 8.210 nan 0.000 0.434 257 P HA 0.253 nan 4.420 nan 0.000 0.276 257 P C 0.085 177.322 177.300 -0.106 0.000 1.235 257 P CA -0.277 62.814 63.100 -0.014 0.000 0.772 257 P CB 1.112 32.830 31.700 0.029 0.000 0.871 258 M N 1.402 120.954 119.600 -0.081 0.000 2.495 258 M HA 0.096 4.576 4.480 -0.000 0.000 0.237 258 M C 0.625 176.867 176.300 -0.097 0.000 1.131 258 M CA 0.521 55.748 55.300 -0.121 0.000 1.032 258 M CB -0.086 32.440 32.600 -0.123 0.000 1.513 258 M HN 0.332 nan 8.290 nan 0.000 0.488 259 N N 0.931 119.594 118.700 -0.061 0.000 2.519 259 N HA 0.044 4.784 4.740 -0.000 0.000 0.291 259 N C -0.875 174.627 175.510 -0.013 0.000 1.107 259 N CA -0.078 52.961 53.050 -0.018 0.000 0.904 259 N CB 1.357 39.855 38.487 0.018 0.000 1.500 259 N HN 0.067 nan 8.380 nan 0.000 0.510 260 D N 1.531 121.895 120.400 -0.061 0.000 2.371 260 D HA -0.069 4.570 4.640 -0.000 0.000 0.234 260 D C 0.655 176.881 176.300 -0.124 0.000 1.049 260 D CA 0.797 54.725 54.000 -0.120 0.000 0.907 260 D CB -0.191 40.502 40.800 -0.178 0.000 0.891 260 D HN 0.576 nan 8.370 nan 0.000 0.531 261 H N -0.554 118.512 119.070 -0.008 0.000 2.548 261 H HA 0.110 4.666 4.556 -0.000 0.000 0.268 261 H C 0.441 175.801 175.328 0.053 0.000 0.975 261 H CA 0.327 56.388 56.048 0.020 0.000 1.195 261 H CB 0.064 29.832 29.762 0.011 0.000 1.397 261 H HN -0.018 nan 8.280 nan 0.000 0.572 262 N N 1.697 120.484 118.700 0.145 0.000 2.895 262 N HA -0.038 4.702 4.740 -0.000 0.000 0.277 262 N C -0.850 174.793 175.510 0.222 0.000 1.185 262 N CA -0.020 53.119 53.050 0.148 0.000 1.106 262 N CB -0.336 38.222 38.487 0.120 0.000 1.422 262 N HN 0.087 nan 8.380 nan 0.000 0.521 263 T N 2.685 117.371 114.554 0.220 0.000 2.908 263 T HA -0.079 4.271 4.350 -0.000 0.000 0.301 263 T C 0.200 175.093 174.700 0.322 0.000 1.019 263 T CA 0.430 62.665 62.100 0.226 0.000 1.152 263 T CB 0.159 69.122 68.868 0.158 0.000 0.966 263 T HN 0.204 nan 8.240 nan 0.000 0.540 264 Y N 4.702 124.996 120.300 -0.009 0.000 2.736 264 Y HA 0.361 4.911 4.550 -0.000 0.000 0.339 264 Y C 0.930 176.813 175.900 -0.029 0.000 1.301 264 Y CA -1.039 57.060 58.100 -0.002 0.000 1.676 264 Y CB -0.667 37.765 38.460 -0.046 0.000 1.725 264 Y HN 0.641 nan 8.280 nan 0.000 0.466 265 R N -1.399 119.139 120.500 0.064 0.000 2.909 265 R HA 0.776 5.116 4.340 -0.000 0.000 0.262 265 R C -1.576 174.729 176.300 0.009 0.000 1.095 265 R CA -0.722 55.320 56.100 -0.097 0.000 0.965 265 R CB 0.172 30.154 30.300 -0.529 0.000 1.300 265 R HN 0.118 nan 8.270 nan 0.000 0.442 266 c N 0.316 118.873 118.600 -0.072 0.000 2.364 266 c HA 0.781 5.350 4.570 -0.000 0.000 0.356 266 c C -0.600 173.442 174.090 -0.079 0.000 1.201 266 c CA -0.183 56.210 56.329 0.105 0.000 2.227 266 c CB -0.076 42.519 42.510 0.141 0.000 2.387 266 c HN 0.533 nan 8.230 nan 0.000 0.546 267 F N 0.046 120.053 119.950 0.095 0.000 2.740 267 F HA 0.375 4.901 4.527 -0.000 0.000 0.357 267 F C 1.604 177.463 175.800 0.098 0.000 1.141 267 F CA -0.685 57.370 58.000 0.092 0.000 1.044 267 F CB 0.530 39.578 39.000 0.079 0.000 1.430 267 F HN 0.559 nan 8.300 nan 0.000 0.518 268 S N -1.098 114.779 115.700 0.295 0.000 2.469 268 S HA -0.004 4.466 4.470 -0.000 0.000 0.238 268 S C 0.257 174.957 174.600 0.166 0.000 0.998 268 S CA 0.669 58.980 58.200 0.184 0.000 0.957 268 S CB -0.338 62.949 63.200 0.145 0.000 0.764 268 S HN 0.501 nan 8.310 nan 0.000 0.514 269 Q N 0.709 120.628 119.800 0.198 0.000 2.423 269 Q HA 0.538 4.878 4.340 -0.000 0.000 0.278 269 Q C -3.149 172.960 176.000 0.183 0.000 1.097 269 Q CA -2.616 53.271 55.803 0.140 0.000 0.809 269 Q CB 1.303 30.092 28.738 0.086 0.000 1.391 269 Q HN 0.009 nan 8.270 nan 0.000 0.428 270 P HA -0.017 nan 4.420 nan 0.000 0.261 270 P C -0.465 177.012 177.300 0.295 0.000 1.173 270 P CA 0.265 63.516 63.100 0.252 0.000 0.760 270 P CB 0.451 32.234 31.700 0.137 0.000 0.783 271 R N 2.860 123.566 120.500 0.342 0.000 2.255 271 R HA 0.244 4.583 4.340 -0.000 0.000 0.326 271 R C -0.544 175.882 176.300 0.210 0.000 0.986 271 R CA -0.342 55.878 56.100 0.200 0.000 0.847 271 R CB -0.064 30.323 30.300 0.145 0.000 1.111 271 R HN 0.531 nan 8.270 nan 0.000 0.452 272 H N 5.304 124.410 119.070 0.061 0.000 2.562 272 H HA 0.237 4.792 4.556 -0.000 0.000 0.314 272 H C 0.384 175.626 175.328 -0.143 0.000 1.079 272 H CA -0.320 55.668 56.048 -0.100 0.000 1.349 272 H CB 0.979 30.750 29.762 0.015 0.000 1.432 272 H HN 0.660 nan 8.280 nan 0.000 0.479 273 I N 2.683 123.040 120.570 -0.355 0.000 3.039 273 I HA -0.099 4.071 4.170 -0.000 0.000 0.270 273 I C 1.204 177.107 176.117 -0.356 0.000 1.150 273 I CA 0.241 61.340 61.300 -0.336 0.000 1.448 273 I CB 0.182 37.963 38.000 -0.364 0.000 1.197 273 I HN 0.472 nan 8.210 nan 0.000 0.450 274 S N 2.244 117.698 115.700 -0.410 0.000 4.183 274 S HA 0.122 4.592 4.470 -0.000 0.000 0.195 274 S C 1.168 175.605 174.600 -0.272 0.000 1.421 274 S CA -0.337 57.742 58.200 -0.201 0.000 0.920 274 S CB -0.434 62.754 63.200 -0.020 0.000 1.525 274 S HN 0.300 nan 8.310 nan 0.000 0.447 275 V N -1.317 118.426 119.914 -0.286 0.000 2.788 275 V HA 0.458 4.577 4.120 -0.000 0.000 0.251 275 V C 1.042 177.177 176.094 0.068 0.000 1.068 275 V CA 0.784 62.998 62.300 -0.144 0.000 1.090 275 V CB -0.803 30.944 31.823 -0.127 0.000 0.710 275 V HN 0.832 nan 8.190 nan 0.000 0.467 276 A N 0.832 123.708 122.820 0.094 0.000 3.105 276 A HA 0.754 5.073 4.320 -0.000 0.000 0.336 276 A C -0.123 177.633 177.584 0.286 0.000 1.042 276 A CA -0.498 51.652 52.037 0.187 0.000 0.851 276 A CB -0.083 19.002 19.000 0.141 0.000 1.068 276 A HN 0.453 nan 8.150 nan 0.000 0.477 277 M N 0.943 120.699 119.600 0.260 0.000 2.242 277 M HA 0.166 4.645 4.480 -0.000 0.000 0.344 277 M C 1.069 177.362 176.300 -0.012 0.000 1.140 277 M CA -0.278 55.116 55.300 0.156 0.000 1.160 277 M CB 0.852 33.495 32.600 0.071 0.000 1.491 277 M HN 0.701 nan 8.290 nan 0.000 0.459 278 D N 0.946 121.223 120.400 -0.205 0.000 2.144 278 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 278 D C 1.503 177.508 176.300 -0.491 0.000 0.978 278 D CA 1.338 54.917 54.000 -0.701 0.000 0.833 278 D CB -0.354 40.121 40.800 -0.541 0.000 0.961 278 D HN 0.603 nan 8.370 nan 0.000 0.470 279 K N -0.164 119.971 120.400 -0.442 0.000 2.281 279 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 279 K C 0.342 176.625 176.600 -0.529 0.000 1.046 279 K CA 0.821 56.776 56.287 -0.553 0.000 0.938 279 K CB -0.223 31.811 32.500 -0.778 0.000 0.737 279 K HN 0.289 nan 8.250 nan 0.000 0.458 280 F N -0.028 119.835 119.950 -0.145 0.000 2.791 280 F HA 0.274 4.801 4.527 -0.000 0.000 0.308 280 F C 0.799 176.535 175.800 -0.108 0.000 1.138 280 F CA -0.242 57.692 58.000 -0.111 0.000 1.294 280 F CB 1.334 40.278 39.000 -0.093 0.000 0.975 280 F HN 0.124 nan 8.300 nan 0.000 0.512 281 G N 0.255 109.013 108.800 -0.070 0.000 2.272 281 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 281 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 281 G C 0.317 175.235 174.900 0.030 0.000 1.067 281 G CA 0.017 45.057 45.100 -0.100 0.000 0.902 281 G HN 0.575 nan 8.290 nan 0.000 0.500 282 F N -1.815 118.169 119.950 0.056 0.000 3.100 282 F HA -0.260 4.267 4.527 -0.000 0.000 0.283 282 F C 1.026 176.859 175.800 0.055 0.000 0.900 282 F CA 0.920 58.947 58.000 0.045 0.000 1.010 282 F CB -1.561 37.450 39.000 0.017 0.000 1.029 282 F HN 0.443 nan 8.300 nan 0.000 0.637 283 S N -0.261 115.576 115.700 0.229 0.000 2.667 283 S HA 0.704 5.174 4.470 -0.000 0.000 0.292 283 S C -0.822 173.857 174.600 0.131 0.000 1.126 283 S CA -0.834 57.456 58.200 0.150 0.000 0.881 283 S CB 2.241 65.501 63.200 0.101 0.000 1.132 283 S HN 0.163 nan 8.310 nan 0.000 0.492 284 L N 4.553 125.815 121.223 0.065 0.000 2.313 284 L HA 0.418 4.758 4.340 -0.000 0.000 0.282 284 L C -1.298 175.493 176.870 -0.131 0.000 1.092 284 L CA -1.613 53.239 54.840 0.019 0.000 0.831 284 L CB 0.424 42.510 42.059 0.046 0.000 1.159 284 L HN 0.413 nan 8.230 nan 0.000 0.442 285 P HA -0.149 nan 4.420 nan 0.000 0.215 285 P C -0.856 176.355 177.300 -0.148 0.000 1.157 285 P CA 1.448 64.220 63.100 -0.546 0.000 0.868 285 P CB -0.085 30.794 31.700 -1.368 0.000 0.788 286 Y N -5.362 114.771 120.300 -0.278 0.000 2.513 286 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 286 Y C 0.923 176.772 175.900 -0.086 0.000 1.055 286 Y CA -1.216 56.788 58.100 -0.160 0.000 1.020 286 Y CB 0.804 39.159 38.460 -0.174 0.000 1.301 286 Y HN -0.305 nan 8.280 nan 0.000 0.453 287 V N 2.072 121.985 119.914 -0.002 0.000 2.688 287 V HA -0.269 3.851 4.120 -0.000 0.000 0.256 287 V C 1.114 177.096 176.094 -0.186 0.000 1.084 287 V CA 2.455 64.722 62.300 -0.055 0.000 1.103 287 V CB -0.350 31.472 31.823 -0.002 0.000 0.688 287 V HN 0.978 nan 8.190 nan 0.000 0.480 288 Q N -1.110 118.540 119.800 -0.250 0.000 2.403 288 Q HA 0.115 4.455 4.340 -0.000 0.000 0.203 288 Q C 0.245 175.694 176.000 -0.918 0.000 0.932 288 Q CA -0.061 55.267 55.803 -0.791 0.000 0.945 288 Q CB -0.152 28.272 28.738 -0.523 0.000 1.045 288 Q HN 0.774 nan 8.270 nan 0.000 0.511 289 Y N 0.137 119.792 120.300 -1.075 0.000 2.496 289 Y HA 0.126 4.676 4.550 -0.000 0.000 0.334 289 Y C -0.193 175.267 175.900 -0.735 0.000 1.080 289 Y CA -0.821 56.593 58.100 -1.143 0.000 1.355 289 Y CB 0.197 37.802 38.460 -1.425 0.000 1.193 289 Y HN 0.101 nan 8.280 nan 0.000 0.523 290 F N 4.996 124.222 119.950 -1.207 0.000 2.791 290 F HA 0.491 5.018 4.527 -0.000 0.000 0.316 290 F C 0.622 175.880 175.800 -0.902 0.000 1.134 290 F CA -0.549 56.771 58.000 -1.134 0.000 1.222 290 F CB -0.033 38.665 39.000 -0.503 0.000 1.034 290 F HN 0.602 nan 8.300 nan 0.000 0.516 291 G N -0.576 107.440 108.800 -1.306 0.000 2.535 291 G HA2 0.473 4.433 3.960 -0.000 0.000 0.303 291 G HA3 0.473 4.433 3.960 -0.000 0.000 0.303 291 G C 0.756 175.491 174.900 -0.274 0.000 1.237 291 G CA 0.091 44.835 45.100 -0.593 0.000 0.986 291 G HN 0.773 nan 8.290 nan 0.000 0.494 292 G N -1.826 106.970 108.800 -0.008 0.000 4.951 292 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.295 292 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.295 292 G C -0.037 174.883 174.900 0.033 0.000 1.540 292 G CA 0.663 45.815 45.100 0.086 0.000 1.044 292 G HN 1.742 nan 8.290 nan 0.000 0.731 293 V N 1.644 121.538 119.914 -0.034 0.000 2.569 293 V HA 0.738 4.858 4.120 -0.000 0.000 0.301 293 V C 0.080 176.067 176.094 -0.179 0.000 1.044 293 V CA 0.264 62.522 62.300 -0.069 0.000 0.874 293 V CB 1.432 33.210 31.823 -0.075 0.000 1.002 293 V HN 1.735 nan 8.190 nan 0.000 0.424 294 S N 3.270 118.876 115.700 -0.156 0.000 2.651 294 S HA 1.002 5.472 4.470 -0.000 0.000 0.279 294 S C -0.737 173.885 174.600 0.037 0.000 1.148 294 S CA -0.268 57.803 58.200 -0.215 0.000 0.837 294 S CB 2.480 65.192 63.200 -0.814 0.000 1.138 294 S HN 1.680 nan 8.310 nan 0.000 0.478 295 A N 0.511 123.414 122.820 0.138 0.000 2.475 295 A HA 0.882 5.202 4.320 -0.000 0.000 0.301 295 A C -1.798 176.023 177.584 0.395 0.000 1.059 295 A CA -0.698 51.479 52.037 0.232 0.000 0.710 295 A CB 1.183 20.257 19.000 0.124 0.000 1.288 295 A HN 0.845 nan 8.150 nan 0.000 0.408 296 L N 0.871 122.357 121.223 0.437 0.000 2.472 296 L HA 0.547 4.887 4.340 -0.000 0.000 0.260 296 L C 0.667 177.788 176.870 0.420 0.000 0.963 296 L CA -0.201 54.918 54.840 0.465 0.000 0.829 296 L CB 2.185 44.608 42.059 0.606 0.000 1.348 296 L HN 0.890 nan 8.230 nan 0.000 0.408 297 S N 0.752 116.662 115.700 0.351 0.000 2.600 297 S HA 0.203 4.673 4.470 -0.000 0.000 0.265 297 S C 1.089 175.956 174.600 0.444 0.000 1.325 297 S CA -0.140 58.256 58.200 0.326 0.000 1.002 297 S CB 0.812 64.156 63.200 0.239 0.000 0.921 297 S HN 0.740 nan 8.310 nan 0.000 0.554 298 K N 0.217 120.912 120.400 0.491 0.000 2.063 298 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 298 K C 2.008 178.860 176.600 0.420 0.000 1.048 298 K CA 1.579 58.231 56.287 0.609 0.000 0.928 298 K CB -0.221 32.609 32.500 0.550 0.000 0.713 298 K HN 0.612 nan 8.250 nan 0.000 0.442 299 Q N 0.471 120.447 119.800 0.294 0.000 2.123 299 Q HA -0.141 4.198 4.340 -0.000 0.000 0.199 299 Q C 2.058 178.165 176.000 0.179 0.000 0.966 299 Q CA 1.390 57.317 55.803 0.208 0.000 0.845 299 Q CB -0.086 28.744 28.738 0.153 0.000 0.907 299 Q HN 0.514 nan 8.270 nan 0.000 0.439 300 Q N -0.524 119.402 119.800 0.210 0.000 2.119 300 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 300 Q C 1.823 177.918 176.000 0.158 0.000 0.972 300 Q CA 1.070 56.977 55.803 0.174 0.000 0.847 300 Q CB -0.190 28.675 28.738 0.211 0.000 0.903 300 Q HN 0.265 nan 8.270 nan 0.000 0.433 301 F N 0.806 120.779 119.950 0.038 0.000 2.113 301 F HA -0.213 4.313 4.527 -0.000 0.000 0.297 301 F C 1.695 177.354 175.800 -0.234 0.000 1.103 301 F CA 0.879 58.791 58.000 -0.146 0.000 1.248 301 F CB -0.028 38.777 39.000 -0.325 0.000 0.999 301 F HN 0.019 nan 8.300 nan 0.000 0.475 302 L N 0.504 121.734 121.223 0.011 0.000 2.131 302 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 302 L C 2.845 179.658 176.870 -0.096 0.000 1.092 302 L CA 2.032 56.843 54.840 -0.049 0.000 0.759 302 L CB -1.830 40.299 42.059 0.117 0.000 0.903 302 L HN 0.415 nan 8.230 nan 0.000 0.435 303 S N -0.260 115.411 115.700 -0.048 0.000 2.447 303 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 303 S C 1.542 176.090 174.600 -0.087 0.000 1.006 303 S CA 1.004 59.179 58.200 -0.042 0.000 0.957 303 S CB -0.663 62.535 63.200 -0.002 0.000 0.773 303 S HN 0.587 nan 8.310 nan 0.000 0.507 304 I N -1.855 118.618 120.570 -0.163 0.000 3.889 304 I HA 0.453 4.623 4.170 -0.000 0.000 0.332 304 I C 0.360 176.340 176.117 -0.229 0.000 1.493 304 I CA -0.234 60.968 61.300 -0.163 0.000 1.158 304 I CB -0.807 37.102 38.000 -0.153 0.000 1.117 304 I HN 0.166 nan 8.210 nan 0.000 0.411 305 N N 2.464 121.011 118.700 -0.255 0.000 2.735 305 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 305 N C 0.619 175.870 175.510 -0.432 0.000 1.083 305 N CA 1.082 53.978 53.050 -0.257 0.000 0.703 305 N CB -1.182 37.221 38.487 -0.139 0.000 1.005 305 N HN 1.047 nan 8.380 nan 0.000 0.550 306 G N -1.689 106.578 108.800 -0.888 0.000 2.569 306 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.259 306 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.259 306 G C -0.126 174.347 174.900 -0.712 0.000 1.263 306 G CA 0.165 44.330 45.100 -1.558 0.000 0.928 306 G HN 0.379 nan 8.290 nan 0.000 0.572 307 F N 2.236 121.857 119.950 -0.549 0.000 2.461 307 F HA 0.657 5.184 4.527 -0.000 0.000 0.332 307 F C -1.310 174.367 175.800 -0.205 0.000 1.073 307 F CA -2.241 55.563 58.000 -0.328 0.000 1.017 307 F CB 0.745 39.577 39.000 -0.280 0.000 1.301 307 F HN 0.359 nan 8.300 nan 0.000 0.492 308 P HA 0.186 nan 4.420 nan 0.000 0.277 308 P C -0.462 176.868 177.300 0.050 0.000 1.240 308 P CA -0.163 62.984 63.100 0.079 0.000 0.798 308 P CB 1.275 33.089 31.700 0.188 0.000 0.979 309 N N 1.288 120.011 118.700 0.039 0.000 2.322 309 N HA 0.028 4.767 4.740 -0.000 0.000 0.181 309 N C 0.641 176.096 175.510 -0.090 0.000 1.088 309 N CA 0.387 53.410 53.050 -0.045 0.000 0.885 309 N CB -0.097 38.394 38.487 0.006 0.000 1.013 309 N HN 0.504 nan 8.380 nan 0.000 0.472 310 N N -0.063 118.662 118.700 0.041 0.000 2.370 310 N HA 0.021 4.761 4.740 -0.000 0.000 0.198 310 N C -0.754 174.722 175.510 -0.056 0.000 1.156 310 N CA -0.015 53.077 53.050 0.070 0.000 0.839 310 N CB 0.119 38.644 38.487 0.063 0.000 0.989 310 N HN 0.121 nan 8.380 nan 0.000 0.468 311 Y N 0.344 120.519 120.300 -0.208 0.000 2.504 311 Y HA 0.235 4.784 4.550 -0.000 0.000 0.339 311 Y C -0.677 175.052 175.900 -0.284 0.000 0.974 311 Y CA -0.943 57.072 58.100 -0.142 0.000 1.232 311 Y CB -0.019 38.364 38.460 -0.128 0.000 1.108 311 Y HN 0.014 nan 8.280 nan 0.000 0.509 312 W N 2.305 123.635 121.300 0.050 0.000 2.520 312 W HA 0.639 5.299 4.660 -0.000 0.000 0.323 312 W C 0.428 176.988 176.519 0.069 0.000 1.062 312 W CA -0.397 56.976 57.345 0.046 0.000 1.215 312 W CB 1.513 30.982 29.460 0.016 0.000 1.340 312 W HN 0.826 nan 8.180 nan 0.000 0.516 313 G N 0.712 109.687 108.800 0.292 0.000 2.712 313 G HA2 0.312 4.271 3.960 -0.000 0.000 0.683 313 G HA3 0.312 4.271 3.960 -0.000 0.000 0.683 313 G C -0.658 174.355 174.900 0.189 0.000 1.320 313 G CA -0.759 44.477 45.100 0.226 0.000 0.847 313 G HN 1.055 nan 8.290 nan 0.000 0.553 314 A N -0.249 122.665 122.820 0.158 0.000 2.351 314 A HA 1.002 5.322 4.320 -0.000 0.000 0.257 314 A C 1.504 179.146 177.584 0.097 0.000 1.087 314 A CA 1.564 53.682 52.037 0.136 0.000 0.798 314 A CB 0.387 19.459 19.000 0.119 0.000 1.033 314 A HN 2.977 nan 8.150 nan 0.000 0.488 315 G N -0.450 108.400 108.800 0.084 0.000 2.777 315 G HA2 0.419 4.378 3.960 -0.000 0.000 0.686 315 G HA3 0.419 4.378 3.960 -0.000 0.000 0.686 315 G C 1.141 176.046 174.900 0.009 0.000 1.177 315 G CA 0.534 45.654 45.100 0.035 0.000 0.775 315 G HN 2.772 nan 8.290 nan 0.000 0.613 316 G N 0.827 109.601 108.800 -0.044 0.000 2.363 316 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.238 316 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.238 316 G C 1.454 176.153 174.900 -0.334 0.000 1.062 316 G CA 1.458 46.507 45.100 -0.086 0.000 0.629 316 G HN 2.235 nan 8.290 nan 0.000 0.514 317 E N 2.155 122.057 120.200 -0.497 0.000 2.118 317 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 317 E C 1.821 178.099 176.600 -0.538 0.000 0.992 317 E CA 2.143 58.018 56.400 -0.875 0.000 0.804 317 E CB -0.750 28.619 29.700 -0.552 0.000 0.741 317 E HN 0.602 nan 8.360 nan 0.000 0.458 318 D N 1.130 121.344 120.400 -0.310 0.000 2.219 318 D HA -0.176 4.464 4.640 -0.000 0.000 0.205 318 D C 1.280 177.504 176.300 -0.127 0.000 0.970 318 D CA 0.988 54.851 54.000 -0.230 0.000 0.851 318 D CB -0.422 40.283 40.800 -0.160 0.000 0.943 318 D HN 0.195 nan 8.370 nan 0.000 0.488 319 D N 0.912 121.255 120.400 -0.095 0.000 2.123 319 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 319 D C 1.635 177.914 176.300 -0.033 0.000 0.976 319 D CA 1.067 55.068 54.000 0.000 0.000 0.831 319 D CB -0.351 40.472 40.800 0.039 0.000 0.974 319 D HN 0.326 nan 8.370 nan 0.000 0.469 320 D N 0.669 120.968 120.400 -0.167 0.000 2.123 320 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 320 D C 2.207 178.414 176.300 -0.155 0.000 0.992 320 D CA 0.782 54.696 54.000 -0.144 0.000 0.833 320 D CB -0.033 40.572 40.800 -0.324 0.000 0.954 320 D HN 0.106 nan 8.370 nan 0.000 0.455 321 I N -0.347 120.075 120.570 -0.247 0.000 2.226 321 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 321 I C 2.020 177.986 176.117 -0.251 0.000 1.100 321 I CA 0.923 62.058 61.300 -0.274 0.000 1.374 321 I CB -0.467 37.263 38.000 -0.450 0.000 1.057 321 I HN 0.192 nan 8.210 nan 0.000 0.413 322 Y N 2.564 122.658 120.300 -0.343 0.000 2.128 322 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 322 Y C 2.399 178.065 175.900 -0.390 0.000 1.154 322 Y CA 1.833 59.665 58.100 -0.447 0.000 1.149 322 Y CB -0.428 37.846 38.460 -0.310 0.000 0.976 322 Y HN 0.195 nan 8.280 nan 0.000 0.505 323 N N 0.430 118.952 118.700 -0.298 0.000 2.104 323 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 323 N C 1.887 177.069 175.510 -0.548 0.000 1.024 323 N CA 1.703 54.434 53.050 -0.531 0.000 0.853 323 N CB -0.436 37.881 38.487 -0.284 0.000 1.008 323 N HN 0.445 nan 8.380 nan 0.000 0.424 324 R N 0.587 120.949 120.500 -0.230 0.000 2.091 324 R HA -0.029 4.310 4.340 -0.000 0.000 0.238 324 R C 2.287 178.483 176.300 -0.174 0.000 1.136 324 R CA 0.852 56.905 56.100 -0.078 0.000 0.959 324 R CB -0.537 29.724 30.300 -0.065 0.000 0.856 324 R HN 0.245 nan 8.270 nan 0.000 0.437 325 L N 0.185 121.208 121.223 -0.332 0.000 2.012 325 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 325 L C 2.756 179.423 176.870 -0.338 0.000 1.073 325 L CA 1.452 56.088 54.840 -0.341 0.000 0.748 325 L CB -0.709 41.049 42.059 -0.501 0.000 0.891 325 L HN 0.261 nan 8.230 nan 0.000 0.431 326 A N -0.123 122.383 122.820 -0.524 0.000 1.902 326 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 326 A C 2.054 179.506 177.584 -0.221 0.000 1.181 326 A CA 1.296 53.063 52.037 -0.450 0.000 0.623 326 A CB -0.968 17.642 19.000 -0.650 0.000 0.818 326 A HN 0.392 nan 8.150 nan 0.000 0.443 327 F N -1.043 118.804 119.950 -0.172 0.000 2.664 327 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 327 F C 1.807 177.549 175.800 -0.097 0.000 1.164 327 F CA 0.130 58.062 58.000 -0.113 0.000 1.472 327 F CB 0.266 39.208 39.000 -0.096 0.000 1.108 327 F HN 0.062 nan 8.300 nan 0.000 0.596 328 R N -0.076 120.451 120.500 0.044 0.000 2.600 328 R HA 0.215 4.555 4.340 -0.000 0.000 0.392 328 R C 1.043 177.331 176.300 -0.020 0.000 1.032 328 R CA 0.421 56.525 56.100 0.007 0.000 1.139 328 R CB 0.275 30.565 30.300 -0.017 0.000 1.400 328 R HN 0.197 nan 8.270 nan 0.000 0.566 329 G N 1.699 110.479 108.800 -0.033 0.000 2.179 329 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 329 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 329 G C 0.151 175.016 174.900 -0.057 0.000 1.010 329 G CA 0.539 45.615 45.100 -0.040 0.000 0.736 329 G HN 0.215 nan 8.290 nan 0.000 0.513 330 M N 0.863 120.404 119.600 -0.098 0.000 2.472 330 M HA 0.551 5.031 4.480 -0.000 0.000 0.331 330 M C 0.763 176.973 176.300 -0.150 0.000 1.170 330 M CA -0.367 54.875 55.300 -0.096 0.000 1.009 330 M CB 2.020 34.567 32.600 -0.089 0.000 1.672 330 M HN 0.404 nan 8.290 nan 0.000 0.453 331 S N 1.255 116.896 115.700 -0.098 0.000 2.767 331 S HA 0.781 5.251 4.470 -0.000 0.000 0.300 331 S C -0.525 174.026 174.600 -0.081 0.000 1.123 331 S CA -0.897 57.242 58.200 -0.101 0.000 0.992 331 S CB 1.444 64.618 63.200 -0.043 0.000 1.138 331 S HN 0.474 nan 8.310 nan 0.000 0.550 332 V N 1.776 121.668 119.914 -0.037 0.000 2.384 332 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 332 V C 0.280 176.407 176.094 0.056 0.000 1.020 332 V CA -0.592 61.724 62.300 0.026 0.000 0.850 332 V CB 1.039 32.909 31.823 0.079 0.000 0.987 332 V HN 0.971 nan 8.190 nan 0.000 0.436 333 S N 6.245 121.976 115.700 0.052 0.000 2.585 333 S HA 0.762 5.231 4.470 -0.000 0.000 0.277 333 S C -0.352 174.211 174.600 -0.062 0.000 1.241 333 S CA -0.570 57.612 58.200 -0.029 0.000 1.041 333 S CB 0.714 63.857 63.200 -0.094 0.000 0.987 333 S HN 0.761 nan 8.310 nan 0.000 0.512 334 R N 2.281 122.719 120.500 -0.102 0.000 2.643 334 R HA 0.490 4.829 4.340 -0.000 0.000 0.269 334 R C -2.724 173.498 176.300 -0.129 0.000 1.037 334 R CA -1.577 54.461 56.100 -0.103 0.000 0.894 334 R CB 1.868 32.167 30.300 -0.002 0.000 1.238 334 R HN 0.556 nan 8.270 nan 0.000 0.459 335 P HA 0.104 nan 4.420 nan 0.000 0.278 335 P C -1.092 176.178 177.300 -0.050 0.000 1.258 335 P CA -0.594 62.454 63.100 -0.086 0.000 0.811 335 P CB 0.553 32.214 31.700 -0.065 0.000 1.063 336 N N -0.544 118.136 118.700 -0.033 0.000 2.326 336 N HA 0.113 4.852 4.740 -0.000 0.000 0.239 336 N C 1.078 176.574 175.510 -0.022 0.000 1.301 336 N CA -0.023 53.013 53.050 -0.024 0.000 0.909 336 N CB -0.424 38.049 38.487 -0.023 0.000 1.156 336 N HN 0.384 nan 8.380 nan 0.000 0.462 337 A N -0.156 122.658 122.820 -0.011 0.000 2.178 337 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 337 A C 1.768 179.334 177.584 -0.030 0.000 1.157 337 A CA 1.007 53.042 52.037 -0.003 0.000 0.689 337 A CB -0.731 18.281 19.000 0.019 0.000 0.787 337 A HN 0.479 nan 8.150 nan 0.000 0.465 338 V N 0.292 120.178 119.914 -0.047 0.000 2.374 338 V HA -0.135 3.985 4.120 -0.000 0.000 0.241 338 V C 2.343 178.392 176.094 -0.076 0.000 1.034 338 V CA 1.544 63.797 62.300 -0.078 0.000 1.037 338 V CB -0.491 31.288 31.823 -0.074 0.000 0.682 338 V HN 0.771 nan 8.190 nan 0.000 0.463 339 I N -0.397 120.142 120.570 -0.050 0.000 3.001 339 I HA 0.098 4.268 4.170 -0.000 0.000 0.268 339 I C 1.728 177.839 176.117 -0.010 0.000 1.267 339 I CA 1.498 62.785 61.300 -0.022 0.000 1.472 339 I CB -0.533 37.469 38.000 0.003 0.000 1.089 339 I HN 0.243 nan 8.210 nan 0.000 0.468 340 G N 1.513 110.299 108.800 -0.024 0.000 3.284 340 G HA2 0.144 4.104 3.960 -0.000 0.000 0.236 340 G HA3 0.144 4.104 3.960 -0.000 0.000 0.236 340 G C 0.341 175.238 174.900 -0.005 0.000 1.158 340 G CA -0.486 44.603 45.100 -0.018 0.000 0.774 340 G HN 0.289 nan 8.290 nan 0.000 0.545 341 K N 1.093 121.472 120.400 -0.035 0.000 2.451 341 K HA 0.290 4.609 4.320 -0.000 0.000 0.280 341 K C -0.485 176.136 176.600 0.035 0.000 1.020 341 K CA 0.594 56.861 56.287 -0.034 0.000 1.008 341 K CB 0.606 32.955 32.500 -0.253 0.000 0.917 341 K HN -0.008 nan 8.250 nan 0.000 0.478 342 T N 3.201 117.841 114.554 0.144 0.000 2.921 342 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 342 T C -0.520 174.287 174.700 0.179 0.000 1.013 342 T CA -0.808 61.369 62.100 0.129 0.000 0.990 342 T CB 1.351 70.286 68.868 0.112 0.000 1.023 342 T HN 0.388 nan 8.240 nan 0.000 0.447 343 R N 2.397 122.982 120.500 0.143 0.000 2.407 343 R HA 0.567 4.907 4.340 -0.000 0.000 0.303 343 R C -0.504 175.886 176.300 0.150 0.000 0.981 343 R CA -0.622 55.585 56.100 0.178 0.000 0.905 343 R CB 1.710 32.127 30.300 0.195 0.000 1.099 343 R HN 0.535 nan 8.270 nan 0.000 0.459 344 M N 4.323 123.948 119.600 0.042 0.000 2.364 344 M HA 0.394 4.874 4.480 -0.000 0.000 0.334 344 M C -0.833 175.282 176.300 -0.308 0.000 1.107 344 M CA -0.642 54.592 55.300 -0.110 0.000 0.988 344 M CB 1.217 33.738 32.600 -0.131 0.000 1.673 344 M HN 0.531 nan 8.290 nan 0.000 0.441 345 I N 5.638 125.817 120.570 -0.651 0.000 2.452 345 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 345 I C 0.418 176.290 176.117 -0.408 0.000 1.079 345 I CA -0.571 60.163 61.300 -0.943 0.000 1.387 345 I CB 0.189 37.437 38.000 -1.254 0.000 1.404 345 I HN 0.636 nan 8.210 nan 0.000 0.522 346 R N 5.169 125.508 120.500 -0.269 0.000 2.694 346 R HA 0.366 4.705 4.340 -0.000 0.000 0.268 346 R C -0.415 175.862 176.300 -0.038 0.000 1.061 346 R CA -0.236 55.749 56.100 -0.193 0.000 1.133 346 R CB 0.322 30.542 30.300 -0.133 0.000 1.020 346 R HN 0.821 nan 8.270 nan 0.000 0.475 347 H N -3.736 115.312 119.070 -0.037 0.000 2.950 347 H HA 0.352 4.907 4.556 -0.000 0.000 0.307 347 H C -1.075 174.248 175.328 -0.010 0.000 1.403 347 H CA -0.903 55.155 56.048 0.018 0.000 1.145 347 H CB 0.217 30.040 29.762 0.101 0.000 1.844 347 H HN 0.560 nan 8.280 nan 0.000 0.515 348 S N 0.082 115.875 115.700 0.155 0.000 2.693 348 S HA 0.361 4.831 4.470 -0.000 0.000 0.276 348 S C 0.218 174.919 174.600 0.168 0.000 1.192 348 S CA -1.142 57.106 58.200 0.081 0.000 0.994 348 S CB 1.318 64.545 63.200 0.045 0.000 1.012 348 S HN 0.871 nan 8.310 nan 0.000 0.550 349 R N 0.610 121.160 120.500 0.085 0.000 2.446 349 R HA 0.045 4.385 4.340 -0.000 0.000 0.325 349 R C -1.149 175.176 176.300 0.042 0.000 0.997 349 R CA -0.056 56.092 56.100 0.080 0.000 1.010 349 R CB -0.714 29.614 30.300 0.047 0.000 0.946 349 R HN 0.600 nan 8.270 nan 0.000 0.422 350 D N 4.490 124.895 120.400 0.008 0.000 2.385 350 D HA -0.003 4.636 4.640 -0.000 0.000 0.260 350 D C -0.237 176.040 176.300 -0.038 0.000 1.326 350 D CA 0.440 54.401 54.000 -0.065 0.000 1.023 350 D CB 0.332 41.021 40.800 -0.184 0.000 1.083 350 D HN 0.187 nan 8.370 nan 0.000 0.517 351 K N 1.944 122.336 120.400 -0.013 0.000 2.561 351 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 351 K C 0.876 177.482 176.600 0.010 0.000 0.975 351 K CA 0.422 56.714 56.287 0.007 0.000 1.024 351 K CB 0.274 32.779 32.500 0.008 0.000 0.883 351 K HN 0.245 nan 8.250 nan 0.000 0.496 352 K N 0.611 121.035 120.400 0.040 0.000 3.368 352 K HA -0.138 4.181 4.320 -0.000 0.000 0.263 352 K C -0.898 175.773 176.600 0.117 0.000 1.335 352 K CA 1.047 57.376 56.287 0.071 0.000 0.890 352 K CB -1.765 30.770 32.500 0.057 0.000 1.605 352 K HN 0.697 nan 8.250 nan 0.000 0.517 353 N N 0.738 119.494 118.700 0.094 0.000 2.636 353 N HA 0.110 4.850 4.740 -0.000 0.000 0.287 353 N C -1.316 174.256 175.510 0.103 0.000 1.817 353 N CA -0.390 52.739 53.050 0.131 0.000 0.842 353 N CB 0.595 39.128 38.487 0.078 0.000 1.353 353 N HN 0.121 nan 8.380 nan 0.000 0.500 354 E N 0.628 120.886 120.200 0.098 0.000 2.390 354 E HA 0.233 4.583 4.350 -0.000 0.000 0.261 354 E C -2.260 174.394 176.600 0.091 0.000 1.076 354 E CA -1.576 54.872 56.400 0.081 0.000 0.905 354 E CB 0.337 30.078 29.700 0.069 0.000 0.984 354 E HN 0.308 nan 8.360 nan 0.000 0.427 355 P HA -0.097 nan 4.420 nan 0.000 0.260 355 P C -0.121 177.225 177.300 0.076 0.000 1.172 355 P CA 0.279 63.425 63.100 0.078 0.000 0.760 355 P CB 0.228 31.974 31.700 0.077 0.000 0.773 356 N N 5.589 124.332 118.700 0.072 0.000 2.427 356 N HA 0.014 4.754 4.740 -0.000 0.000 0.269 356 N C -1.502 174.035 175.510 0.045 0.000 1.235 356 N CA -1.620 51.471 53.050 0.068 0.000 0.934 356 N CB 0.348 38.880 38.487 0.075 0.000 1.121 356 N HN 0.197 nan 8.380 nan 0.000 0.480 357 P HA -0.122 nan 4.420 nan 0.000 0.222 357 P C 0.369 177.723 177.300 0.090 0.000 1.147 357 P CA 1.249 64.398 63.100 0.081 0.000 0.790 357 P CB 0.168 31.906 31.700 0.065 0.000 0.780 358 Q N -0.599 119.230 119.800 0.048 0.000 2.172 358 Q HA 0.171 4.511 4.340 -0.000 0.000 0.217 358 Q C 1.601 177.602 176.000 0.001 0.000 0.832 358 Q CA -0.408 55.422 55.803 0.044 0.000 1.010 358 Q CB -0.167 28.578 28.738 0.013 0.000 1.133 358 Q HN 0.263 nan 8.270 nan 0.000 0.489 359 R N 0.122 120.585 120.500 -0.061 0.000 2.096 359 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 359 R C 1.066 177.285 176.300 -0.134 0.000 1.127 359 R CA 1.477 57.510 56.100 -0.112 0.000 0.968 359 R CB -0.772 29.395 30.300 -0.222 0.000 0.861 359 R HN 0.173 nan 8.270 nan 0.000 0.440 360 F N 2.001 122.011 119.950 0.101 0.000 2.171 360 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 360 F C 2.302 178.161 175.800 0.098 0.000 1.090 360 F CA 1.335 59.385 58.000 0.085 0.000 1.293 360 F CB -0.195 38.834 39.000 0.050 0.000 1.013 360 F HN 0.022 nan 8.300 nan 0.000 0.486 361 D N -0.000 120.551 120.400 0.252 0.000 2.097 361 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 361 D C 2.353 178.822 176.300 0.282 0.000 0.984 361 D CA 0.948 55.096 54.000 0.246 0.000 0.826 361 D CB -0.245 40.665 40.800 0.183 0.000 0.973 361 D HN 0.231 nan 8.370 nan 0.000 0.460 362 R N 0.751 121.348 120.500 0.163 0.000 2.096 362 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 362 R C 2.599 179.066 176.300 0.278 0.000 1.139 362 R CA 1.250 57.431 56.100 0.136 0.000 0.952 362 R CB -0.584 29.602 30.300 -0.189 0.000 0.854 362 R HN 0.367 nan 8.270 nan 0.000 0.436 363 I N -2.154 118.584 120.570 0.279 0.000 3.083 363 I HA 0.009 4.178 4.170 -0.000 0.000 0.273 363 I C 1.858 178.074 176.117 0.165 0.000 1.297 363 I CA 1.244 62.686 61.300 0.237 0.000 1.452 363 I CB -0.166 37.934 38.000 0.166 0.000 1.078 363 I HN -0.033 nan 8.210 nan 0.000 0.484 364 A N 0.530 123.422 122.820 0.119 0.000 2.132 364 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 364 A C 0.990 178.390 177.584 -0.307 0.000 1.154 364 A CA 0.617 52.599 52.037 -0.091 0.000 0.753 364 A CB -0.751 18.139 19.000 -0.184 0.000 0.826 364 A HN 0.693 nan 8.150 nan 0.000 0.469 365 H N -1.380 117.762 119.070 0.121 0.000 2.492 365 H HA 0.231 4.787 4.556 -0.000 0.000 0.264 365 H C 1.189 176.574 175.328 0.095 0.000 1.150 365 H CA 0.406 56.504 56.048 0.083 0.000 0.962 365 H CB 0.185 29.975 29.762 0.047 0.000 1.766 365 H HN 0.231 nan 8.280 nan 0.000 0.589 366 T N -0.253 114.442 114.554 0.235 0.000 2.777 366 T HA -0.168 4.181 4.350 -0.000 0.000 0.266 366 T C 2.036 176.821 174.700 0.142 0.000 1.040 366 T CA 1.194 63.445 62.100 0.252 0.000 1.141 366 T CB 0.185 69.257 68.868 0.341 0.000 0.868 366 T HN 0.395 nan 8.240 nan 0.000 0.444 367 K N 0.857 121.220 120.400 -0.061 0.000 2.074 367 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 367 K C 2.111 178.553 176.600 -0.263 0.000 1.048 367 K CA 1.745 57.658 56.287 -0.622 0.000 0.926 367 K CB 0.031 31.868 32.500 -1.106 0.000 0.713 367 K HN 0.395 nan 8.250 nan 0.000 0.444 368 E N -0.659 119.472 120.200 -0.115 0.000 2.021 368 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 368 E C 2.017 178.609 176.600 -0.012 0.000 0.980 368 E CA 1.769 58.138 56.400 -0.052 0.000 0.803 368 E CB -0.344 29.356 29.700 0.000 0.000 0.766 368 E HN 0.467 nan 8.360 nan 0.000 0.449 369 T N 0.593 115.169 114.554 0.036 0.000 2.881 369 T HA -0.225 4.124 4.350 -0.000 0.000 0.270 369 T C 2.000 176.724 174.700 0.040 0.000 1.068 369 T CA 1.508 63.636 62.100 0.046 0.000 1.131 369 T CB -0.529 68.388 68.868 0.083 0.000 0.871 369 T HN 0.302 nan 8.240 nan 0.000 0.479 370 M N 0.302 119.925 119.600 0.039 0.000 2.446 370 M HA 0.143 4.622 4.480 -0.000 0.000 0.263 370 M C 1.849 178.143 176.300 -0.009 0.000 1.066 370 M CA 1.425 56.740 55.300 0.024 0.000 1.087 370 M CB -0.842 31.781 32.600 0.038 0.000 1.406 370 M HN 0.178 nan 8.290 nan 0.000 0.459 371 L N 0.561 121.775 121.223 -0.016 0.000 2.179 371 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 371 L C 2.792 179.654 176.870 -0.013 0.000 1.096 371 L CA 1.245 56.071 54.840 -0.024 0.000 0.779 371 L CB -0.396 41.644 42.059 -0.032 0.000 0.922 371 L HN 0.589 nan 8.230 nan 0.000 0.443 372 S N -2.744 112.954 115.700 -0.003 0.000 2.502 372 S HA 0.008 4.478 4.470 -0.000 0.000 0.215 372 S C 0.439 175.048 174.600 0.014 0.000 1.009 372 S CA -0.252 57.950 58.200 0.005 0.000 0.908 372 S CB 0.103 63.306 63.200 0.006 0.000 0.801 372 S HN 0.267 nan 8.310 nan 0.000 0.505 373 D N 0.263 120.674 120.400 0.019 0.000 2.471 373 D HA 0.664 5.304 4.640 -0.000 0.000 0.245 373 D C 0.129 176.437 176.300 0.014 0.000 1.116 373 D CA 0.278 54.296 54.000 0.031 0.000 0.853 373 D CB 1.065 41.898 40.800 0.055 0.000 1.123 373 D HN 0.390 nan 8.370 nan 0.000 0.540 374 G N 2.278 111.078 108.800 -0.001 0.000 2.452 374 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.224 374 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.224 374 G C 0.491 175.367 174.900 -0.040 0.000 1.208 374 G CA -0.471 44.602 45.100 -0.044 0.000 0.946 374 G HN 0.406 nan 8.290 nan 0.000 0.481 375 L N 1.176 122.344 121.223 -0.091 0.000 2.081 375 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 375 L C 2.697 179.583 176.870 0.026 0.000 1.080 375 L CA 2.297 57.122 54.840 -0.025 0.000 0.754 375 L CB -0.402 41.625 42.059 -0.055 0.000 0.893 375 L HN 0.711 nan 8.230 nan 0.000 0.433 376 N N -1.367 117.336 118.700 0.005 0.000 2.550 376 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 376 N C 1.188 176.718 175.510 0.034 0.000 1.110 376 N CA 1.078 54.141 53.050 0.023 0.000 0.912 376 N CB -0.241 38.251 38.487 0.008 0.000 0.968 376 N HN 0.310 nan 8.380 nan 0.000 0.448 377 S N -1.592 114.131 115.700 0.039 0.000 2.780 377 S HA 0.249 4.718 4.470 -0.000 0.000 0.248 377 S C 0.151 174.797 174.600 0.077 0.000 1.036 377 S CA -0.801 57.429 58.200 0.051 0.000 1.061 377 S CB -0.316 62.910 63.200 0.043 0.000 1.037 377 S HN 0.157 nan 8.310 nan 0.000 0.584 378 L N 3.248 124.527 121.223 0.093 0.000 2.499 378 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 378 L C -0.116 176.873 176.870 0.199 0.000 1.195 378 L CA 1.312 56.240 54.840 0.147 0.000 0.882 378 L CB 0.745 42.905 42.059 0.168 0.000 1.133 378 L HN 0.306 nan 8.230 nan 0.000 0.483 379 T N 5.376 120.077 114.554 0.244 0.000 2.971 379 T HA 0.703 5.053 4.350 -0.000 0.000 0.304 379 T C -1.339 173.559 174.700 0.330 0.000 1.038 379 T CA -0.149 62.073 62.100 0.203 0.000 1.007 379 T CB 0.438 69.378 68.868 0.120 0.000 1.055 379 T HN 0.683 nan 8.240 nan 0.000 0.451 380 Y N 1.287 121.622 120.300 0.059 0.000 2.774 380 Y HA 0.689 5.239 4.550 -0.000 0.000 0.346 380 Y C -2.012 173.923 175.900 0.058 0.000 1.222 380 Y CA -1.510 56.628 58.100 0.063 0.000 1.088 380 Y CB 1.090 39.587 38.460 0.060 0.000 1.354 380 Y HN 0.551 nan 8.280 nan 0.000 0.455 381 M N 2.662 122.339 119.600 0.128 0.000 2.326 381 M HA 0.561 5.041 4.480 -0.000 0.000 0.306 381 M C -1.426 174.971 176.300 0.161 0.000 1.054 381 M CA -1.213 54.107 55.300 0.035 0.000 0.922 381 M CB 2.423 35.050 32.600 0.046 0.000 1.632 381 M HN 0.506 nan 8.290 nan 0.000 0.436 382 V N 4.706 124.689 119.914 0.115 0.000 2.408 382 V HA 0.138 4.258 4.120 -0.000 0.000 0.267 382 V C 0.975 177.134 176.094 0.108 0.000 1.047 382 V CA -0.003 62.394 62.300 0.163 0.000 0.937 382 V CB 0.751 32.662 31.823 0.147 0.000 0.999 382 V HN 0.859 nan 8.190 nan 0.000 0.472 383 L N 3.129 124.421 121.223 0.115 0.000 2.354 383 L HA 0.368 4.708 4.340 -0.000 0.000 0.212 383 L C 0.894 177.810 176.870 0.077 0.000 1.091 383 L CA 0.676 55.569 54.840 0.089 0.000 0.828 383 L CB 0.244 42.360 42.059 0.095 0.000 0.973 383 L HN 0.767 nan 8.230 nan 0.000 0.461 384 E N -0.247 120.006 120.200 0.087 0.000 2.422 384 E HA 0.282 4.632 4.350 -0.000 0.000 0.289 384 E C -1.813 174.831 176.600 0.074 0.000 0.985 384 E CA -0.388 56.053 56.400 0.068 0.000 0.812 384 E CB 2.227 31.964 29.700 0.063 0.000 1.226 384 E HN -0.246 nan 8.360 nan 0.000 0.419 385 V N 4.201 124.145 119.914 0.050 0.000 2.357 385 V HA 0.344 4.463 4.120 -0.000 0.000 0.284 385 V C -0.497 175.589 176.094 -0.012 0.000 1.018 385 V CA -0.506 61.824 62.300 0.049 0.000 0.841 385 V CB 1.463 33.321 31.823 0.058 0.000 0.991 385 V HN 0.615 nan 8.190 nan 0.000 0.437 386 Q N 4.985 124.766 119.800 -0.033 0.000 2.348 386 Q HA 0.521 4.861 4.340 -0.000 0.000 0.265 386 Q C -0.786 175.065 176.000 -0.249 0.000 0.998 386 Q CA -0.820 54.873 55.803 -0.183 0.000 0.831 386 Q CB 2.205 30.823 28.738 -0.199 0.000 1.251 386 Q HN 0.504 nan 8.270 nan 0.000 0.456 387 R N 2.960 123.272 120.500 -0.314 0.000 2.215 387 R HA 0.323 4.663 4.340 -0.000 0.000 0.337 387 R C -0.873 175.187 176.300 -0.400 0.000 1.010 387 R CA -0.233 55.703 56.100 -0.273 0.000 0.871 387 R CB 0.115 30.313 30.300 -0.170 0.000 1.134 387 R HN 0.579 nan 8.270 nan 0.000 0.477 388 Y N 3.048 123.125 120.300 -0.372 0.000 2.545 388 Y HA 0.241 4.791 4.550 -0.000 0.000 0.324 388 Y C -0.886 174.832 175.900 -0.304 0.000 1.220 388 Y CA -1.999 55.855 58.100 -0.411 0.000 1.290 388 Y CB 0.956 38.946 38.460 -0.783 0.000 1.355 388 Y HN 0.320 nan 8.280 nan 0.000 0.516 389 P HA -0.125 nan 4.420 nan 0.000 0.217 389 P C 0.738 178.017 177.300 -0.034 0.000 1.150 389 P CA 1.731 64.809 63.100 -0.038 0.000 0.832 389 P CB 0.439 32.127 31.700 -0.020 0.000 0.787 390 L N -2.294 118.931 121.223 0.003 0.000 2.607 390 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 390 L C 0.512 177.652 176.870 0.451 0.000 1.123 390 L CA -0.250 54.682 54.840 0.153 0.000 0.890 390 L CB -0.286 41.908 42.059 0.224 0.000 1.103 390 L HN 0.082 nan 8.230 nan 0.000 0.468 391 Y N -4.405 115.991 120.300 0.158 0.000 2.810 391 Y HA 0.416 4.965 4.550 -0.000 0.000 0.355 391 Y C -1.079 174.839 175.900 0.030 0.000 1.211 391 Y CA -1.428 56.728 58.100 0.093 0.000 1.112 391 Y CB 0.526 39.043 38.460 0.094 0.000 1.383 391 Y HN -0.318 nan 8.280 nan 0.000 0.458 392 T N 2.534 117.148 114.554 0.100 0.000 2.797 392 T HA 0.460 4.809 4.350 -0.000 0.000 0.279 392 T C -1.197 173.625 174.700 0.203 0.000 0.991 392 T CA -0.815 61.283 62.100 -0.003 0.000 0.979 392 T CB 1.114 69.838 68.868 -0.240 0.000 0.943 392 T HN 0.638 nan 8.240 nan 0.000 0.444 393 K N 3.970 124.497 120.400 0.212 0.000 2.358 393 K HA 0.569 4.888 4.320 -0.000 0.000 0.260 393 K C -1.141 175.551 176.600 0.152 0.000 0.956 393 K CA -0.644 55.778 56.287 0.225 0.000 0.834 393 K CB 0.722 33.434 32.500 0.354 0.000 1.102 393 K HN 0.560 nan 8.250 nan 0.000 0.431 394 I N 3.745 124.406 120.570 0.152 0.000 2.354 394 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 394 I C -0.302 175.904 176.117 0.147 0.000 1.007 394 I CA -0.722 60.668 61.300 0.150 0.000 1.167 394 I CB 1.972 40.074 38.000 0.170 0.000 1.320 394 I HN 0.493 nan 8.210 nan 0.000 0.458 395 T N 6.488 121.129 114.554 0.146 0.000 2.771 395 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 395 T C 0.016 174.808 174.700 0.153 0.000 0.954 395 T CA -0.445 61.748 62.100 0.155 0.000 1.045 395 T CB 1.147 70.104 68.868 0.149 0.000 0.917 395 T HN 0.435 nan 8.240 nan 0.000 0.484 396 V N 0.544 120.552 119.914 0.156 0.000 3.040 396 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 396 V C -1.031 175.162 176.094 0.165 0.000 1.115 396 V CA -1.345 61.061 62.300 0.177 0.000 0.998 396 V CB 2.337 34.269 31.823 0.183 0.000 1.042 396 V HN 0.675 nan 8.190 nan 0.000 0.433 397 D N 1.715 122.226 120.400 0.185 0.000 2.414 397 D HA 0.455 5.095 4.640 -0.000 0.000 0.232 397 D C 0.555 176.977 176.300 0.204 0.000 1.070 397 D CA -0.487 53.614 54.000 0.167 0.000 0.839 397 D CB 1.204 42.085 40.800 0.136 0.000 1.079 397 D HN 0.758 nan 8.370 nan 0.000 0.521 398 I N 1.187 121.878 120.570 0.200 0.000 3.904 398 I HA 0.548 4.718 4.170 -0.000 0.000 0.333 398 I C 0.979 177.284 176.117 0.314 0.000 1.361 398 I CA -0.359 61.077 61.300 0.226 0.000 1.116 398 I CB -0.341 37.725 38.000 0.111 0.000 1.028 398 I HN 0.487 nan 8.210 nan 0.000 0.398 399 G N 2.135 111.090 108.800 0.258 0.000 2.584 399 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.229 399 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.229 399 G C -0.131 174.866 174.900 0.162 0.000 1.320 399 G CA -0.064 45.160 45.100 0.207 0.000 0.891 399 G HN 0.742 nan 8.290 nan 0.000 0.573 400 T N -1.915 112.585 114.554 -0.091 0.000 2.901 400 T HA 0.716 5.066 4.350 -0.000 0.000 0.293 400 T C -3.186 170.921 174.700 -0.987 0.000 1.084 400 T CA -1.269 60.508 62.100 -0.538 0.000 1.008 400 T CB 2.255 70.942 68.868 -0.302 0.000 1.170 400 T HN 0.540 nan 8.240 nan 0.000 0.509 401 P HA 0.175 nan 4.420 nan 0.000 0.256 401 P C 0.086 177.067 177.300 -0.531 0.000 1.189 401 P CA 0.301 62.551 63.100 -1.416 0.000 0.808 401 P CB -0.135 30.935 31.700 -1.051 0.000 0.793 402 S N 0.000 115.547 115.700 -0.255 0.000 2.498 402 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 402 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 402 S CB 0.000 63.214 63.200 0.023 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517