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 3d11_1_A DATA FIRST_RESID 177 DATA SEQUENCE GVSNLVGLPN NIcLQKTSNQ ILKPKLISYT LPVVGQSGTc ITDPLLAMDE DATA SEQUENCE GYFAYSHLER IGScSRGVSK QRIIGVGEVL DRGDEVPSLF MTNVWTPPNP DATA SEQUENCE NTVYHcSAVY NNEFYYVLcA VSTVGDPILN STYWSGSLMM TRLAVKPKSN DATA SEQUENCE GGGYNQHQLA LRSIEKGRYD KVMPYGPSGI KQGDTLYFPA VGFLVRTEFK DATA SEQUENCE YNDSNcPITK cQYSKPENcR LSMGIRPNSH YILRSGLLKY NLSDGENPKV DATA SEQUENCE VFIEISDQRL SIGSPSKIYD SLGQPVFYQA SFSWDTMIKF GDVLTVNPLV DATA SEQUENCE VNWRNNTVIS RPGQSQcPRF NTcPEIcWEG VYNDAFLIDR INWISAGVFL DATA SEQUENCE DSNQTAENPV FTVFKDNEIL YRAQLASEDT NAQKTITNcF LLKNKIWcIS DATA SEQUENCE LVEIYDTGDN VIRPKLFAVK IPEQcTA 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 177 G HA2 0.000 nan 3.960 nan 0.000 0.244 177 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 177 G C 0.000 174.870 174.900 -0.050 0.000 0.946 177 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 178 V N 1.334 121.188 119.914 -0.099 0.000 2.513 178 V HA 0.775 4.895 4.120 0.001 0.000 0.299 178 V C 0.194 176.229 176.094 -0.098 0.000 1.035 178 V CA 0.184 62.428 62.300 -0.094 0.000 0.889 178 V CB 1.154 32.830 31.823 -0.246 0.000 0.988 178 V HN 1.407 nan 8.190 nan 0.000 0.440 179 S N 3.309 119.012 115.700 0.004 0.000 2.638 179 S HA 0.580 5.051 4.470 0.001 0.000 0.274 179 S C -0.807 173.851 174.600 0.097 0.000 1.157 179 S CA -1.063 57.145 58.200 0.012 0.000 0.826 179 S CB 1.616 64.832 63.200 0.026 0.000 1.139 179 S HN 0.513 nan 8.310 nan 0.000 0.474 180 N N 0.496 119.251 118.700 0.093 0.000 2.381 180 N HA 0.181 4.921 4.740 0.001 0.000 0.241 180 N C -0.468 175.144 175.510 0.170 0.000 1.279 180 N CA -0.473 52.670 53.050 0.155 0.000 0.896 180 N CB -0.135 38.441 38.487 0.148 0.000 1.118 180 N HN 0.661 nan 8.380 nan 0.000 0.438 181 L N 2.032 123.383 121.223 0.212 0.000 2.462 181 L HA 0.352 4.692 4.340 0.001 0.000 0.283 181 L C -0.493 176.463 176.870 0.143 0.000 1.166 181 L CA 0.143 55.092 54.840 0.182 0.000 0.964 181 L CB -0.510 41.692 42.059 0.239 0.000 1.294 181 L HN 0.213 nan 8.230 nan 0.000 0.449 182 V N 4.877 124.853 119.914 0.104 0.000 3.147 182 V HA 0.906 5.026 4.120 0.001 0.000 0.306 182 V C 0.442 176.570 176.094 0.058 0.000 1.209 182 V CA 0.421 62.767 62.300 0.077 0.000 1.023 182 V CB 1.558 33.429 31.823 0.079 0.000 1.059 182 V HN 1.041 nan 8.190 nan 0.000 0.435 183 G N 3.891 112.717 108.800 0.043 0.000 2.527 183 G HA2 -0.188 3.773 3.960 0.001 0.000 0.262 183 G HA3 -0.188 3.773 3.960 0.001 0.000 0.262 183 G C -0.566 174.351 174.900 0.029 0.000 1.153 183 G CA 0.204 45.325 45.100 0.034 0.000 0.954 183 G HN 1.379 nan 8.290 nan 0.000 0.552 184 L N 2.729 123.969 121.223 0.028 0.000 2.470 184 L HA 0.387 4.727 4.340 0.001 0.000 0.253 184 L C -1.857 175.028 176.870 0.025 0.000 1.163 184 L CA -1.548 53.306 54.840 0.023 0.000 0.932 184 L CB 1.822 43.892 42.059 0.019 0.000 1.213 184 L HN 0.456 nan 8.230 nan 0.000 0.485 185 P HA 0.108 nan 4.420 nan 0.000 0.272 185 P C -0.453 176.856 177.300 0.015 0.000 1.240 185 P CA -0.504 62.611 63.100 0.026 0.000 0.791 185 P CB 0.718 32.433 31.700 0.026 0.000 0.978 186 N N 0.713 119.421 118.700 0.012 0.000 2.329 186 N HA -0.016 4.724 4.740 0.001 0.000 0.237 186 N C 0.547 176.054 175.510 -0.006 0.000 1.258 186 N CA 0.467 53.519 53.050 0.002 0.000 0.866 186 N CB -0.289 38.196 38.487 -0.004 0.000 1.102 186 N HN 0.341 nan 8.380 nan 0.000 0.440 187 N N 0.509 119.205 118.700 -0.006 0.000 2.344 187 N HA 0.106 4.846 4.740 0.001 0.000 0.236 187 N C -0.058 175.444 175.510 -0.014 0.000 1.279 187 N CA 0.341 53.388 53.050 -0.005 0.000 0.882 187 N CB 0.585 39.069 38.487 -0.004 0.000 1.110 187 N HN 0.484 nan 8.380 nan 0.000 0.436 188 I N -2.170 118.400 120.570 0.000 0.000 3.002 188 I HA 0.389 4.559 4.170 0.001 0.000 0.310 188 I C 0.060 176.196 176.117 0.030 0.000 1.087 188 I CA -1.174 60.133 61.300 0.010 0.000 1.017 188 I CB 1.598 39.621 38.000 0.038 0.000 1.226 188 I HN 0.421 nan 8.210 nan 0.000 0.443 189 c N 4.087 122.706 118.600 0.031 0.000 2.653 189 c HA 0.364 4.934 4.570 0.001 0.000 0.421 189 c C 1.135 175.324 174.090 0.165 0.000 1.334 189 c CA -0.013 56.331 56.329 0.026 0.000 1.885 189 c CB -0.738 41.673 42.510 -0.165 0.000 2.645 189 c HN 0.837 nan 8.230 nan 0.000 0.601 190 L N 3.919 125.215 121.223 0.122 0.000 2.858 190 L HA 0.235 4.575 4.340 0.001 0.000 0.251 190 L C 0.659 177.614 176.870 0.141 0.000 1.149 190 L CA 0.163 55.082 54.840 0.132 0.000 0.955 190 L CB -0.372 41.732 42.059 0.076 0.000 1.289 190 L HN 0.679 nan 8.230 nan 0.000 0.542 191 Q N 1.214 121.100 119.800 0.143 0.000 2.274 191 Q HA 0.247 4.587 4.340 0.001 0.000 0.260 191 Q C -0.540 175.568 176.000 0.180 0.000 0.974 191 Q CA -0.442 55.433 55.803 0.120 0.000 0.876 191 Q CB 2.470 31.247 28.738 0.065 0.000 1.297 191 Q HN -0.020 nan 8.270 nan 0.000 0.446 192 K N 1.181 121.669 120.400 0.148 0.000 2.436 192 K HA 0.130 4.451 4.320 0.001 0.000 0.282 192 K C -0.586 176.093 176.600 0.132 0.000 1.044 192 K CA 0.436 56.819 56.287 0.161 0.000 1.028 192 K CB 0.359 32.925 32.500 0.110 0.000 0.919 192 K HN 0.572 nan 8.250 nan 0.000 0.474 193 T N 1.745 116.397 114.554 0.164 0.000 2.883 193 T HA 0.275 4.625 4.350 0.001 0.000 0.301 193 T C -0.030 174.730 174.700 0.101 0.000 1.158 193 T CA -0.751 61.403 62.100 0.090 0.000 1.007 193 T CB 1.714 70.593 68.868 0.018 0.000 1.186 193 T HN 0.478 nan 8.240 nan 0.000 0.499 194 S N 2.099 117.835 115.700 0.059 0.000 2.540 194 S HA 0.211 4.681 4.470 0.001 0.000 0.218 194 S C 0.559 175.178 174.600 0.033 0.000 0.977 194 S CA -0.448 57.786 58.200 0.057 0.000 0.918 194 S CB -0.085 63.142 63.200 0.044 0.000 0.806 194 S HN 0.685 nan 8.310 nan 0.000 0.496 195 N N 3.209 121.913 118.700 0.007 0.000 2.412 195 N HA 0.013 4.753 4.740 0.001 0.000 0.254 195 N C -0.004 175.493 175.510 -0.021 0.000 1.232 195 N CA 0.396 53.434 53.050 -0.019 0.000 0.880 195 N CB 0.179 38.636 38.487 -0.051 0.000 1.076 195 N HN 0.142 nan 8.380 nan 0.000 0.458 196 Q N 2.241 122.030 119.800 -0.018 0.000 2.664 196 Q HA 0.133 4.473 4.340 0.001 0.000 0.223 196 Q C 1.046 177.016 176.000 -0.049 0.000 1.298 196 Q CA -0.002 55.792 55.803 -0.015 0.000 0.965 196 Q CB -0.192 28.544 28.738 -0.004 0.000 1.510 196 Q HN 0.658 nan 8.270 nan 0.000 0.567 197 I N -2.225 118.294 120.570 -0.084 0.000 4.070 197 I HA 0.219 4.390 4.170 0.001 0.000 0.328 197 I C 0.232 176.275 176.117 -0.124 0.000 1.298 197 I CA -0.109 61.108 61.300 -0.138 0.000 1.173 197 I CB 0.438 38.291 38.000 -0.245 0.000 1.051 197 I HN 0.116 nan 8.210 nan 0.000 0.409 198 L N 3.001 124.190 121.223 -0.056 0.000 2.290 198 L HA 0.381 4.721 4.340 0.001 0.000 0.284 198 L C -0.295 176.525 176.870 -0.083 0.000 1.078 198 L CA -0.004 54.806 54.840 -0.050 0.000 0.815 198 L CB 1.002 43.101 42.059 0.068 0.000 1.162 198 L HN 0.153 nan 8.230 nan 0.000 0.435 199 K N 4.598 124.921 120.400 -0.128 0.000 2.624 199 K HA 0.345 4.665 4.320 0.001 0.000 0.200 199 K C -2.504 174.048 176.600 -0.081 0.000 1.036 199 K CA -1.599 54.636 56.287 -0.085 0.000 1.029 199 K CB 1.120 33.584 32.500 -0.061 0.000 1.317 199 K HN 0.226 nan 8.250 nan 0.000 0.555 200 P HA 0.030 nan 4.420 nan 0.000 0.271 200 P C -0.913 176.450 177.300 0.105 0.000 1.216 200 P CA -0.196 62.879 63.100 -0.043 0.000 0.771 200 P CB 0.663 32.295 31.700 -0.112 0.000 0.864 201 K N 2.380 122.874 120.400 0.158 0.000 2.221 201 K HA 0.415 4.735 4.320 0.001 0.000 0.258 201 K C -0.712 175.962 176.600 0.123 0.000 0.944 201 K CA -1.136 55.241 56.287 0.149 0.000 0.823 201 K CB 1.591 34.172 32.500 0.136 0.000 1.113 201 K HN 0.256 nan 8.250 nan 0.000 0.431 202 L N 4.752 126.009 121.223 0.057 0.000 2.313 202 L HA 0.231 4.571 4.340 0.001 0.000 0.282 202 L C 0.252 177.035 176.870 -0.147 0.000 1.092 202 L CA 0.236 54.982 54.840 -0.158 0.000 0.831 202 L CB 0.114 42.104 42.059 -0.116 0.000 1.159 202 L HN 0.706 nan 8.230 nan 0.000 0.442 203 I N -0.007 120.360 120.570 -0.338 0.000 3.817 203 I HA 0.292 4.462 4.170 0.001 0.000 0.325 203 I C 0.908 176.616 176.117 -0.682 0.000 1.550 203 I CA -0.067 60.913 61.300 -0.533 0.000 1.100 203 I CB 0.435 38.160 38.000 -0.457 0.000 1.216 203 I HN 0.406 nan 8.210 nan 0.000 0.481 204 S N 1.445 116.857 115.700 -0.481 0.000 2.399 204 S HA -0.199 4.271 4.470 0.001 0.000 0.231 204 S C 1.672 176.042 174.600 -0.384 0.000 1.022 204 S CA 1.920 59.880 58.200 -0.400 0.000 0.983 204 S CB -0.590 62.446 63.200 -0.272 0.000 0.803 204 S HN 0.846 nan 8.310 nan 0.000 0.480 205 Y N 2.243 122.411 120.300 -0.221 0.000 2.680 205 Y HA 0.037 4.587 4.550 0.000 0.000 0.303 205 Y C 2.128 177.913 175.900 -0.191 0.000 1.166 205 Y CA 0.853 58.850 58.100 -0.172 0.000 1.344 205 Y CB -1.608 36.777 38.460 -0.125 0.000 1.002 205 Y HN 0.277 nan 8.280 nan 0.000 0.537 206 T N -2.302 111.885 114.554 -0.611 0.000 3.067 206 T HA 0.229 4.579 4.350 0.001 0.000 0.257 206 T C 0.430 174.895 174.700 -0.393 0.000 1.105 206 T CA 0.011 61.788 62.100 -0.537 0.000 1.104 206 T CB -0.260 68.022 68.868 -0.977 0.000 0.925 206 T HN 0.287 nan 8.240 nan 0.000 0.498 207 L N 1.180 122.173 121.223 -0.383 0.000 2.332 207 L HA 0.495 4.835 4.340 0.001 0.000 0.269 207 L C -2.366 174.401 176.870 -0.171 0.000 1.016 207 L CA -3.015 51.633 54.840 -0.320 0.000 0.809 207 L CB 1.702 43.436 42.059 -0.543 0.000 1.280 207 L HN -0.161 nan 8.230 nan 0.000 0.447 208 P HA 0.055 nan 4.420 nan 0.000 0.220 208 P C 0.187 177.544 177.300 0.095 0.000 1.806 208 P CA 0.113 63.228 63.100 0.026 0.000 0.976 208 P CB -0.083 31.662 31.700 0.075 0.000 1.952 209 V N -2.332 117.586 119.914 0.007 0.000 3.329 209 V HA 0.131 4.251 4.120 0.001 0.000 0.317 209 V C 1.057 177.125 176.094 -0.045 0.000 1.495 209 V CA -0.053 62.250 62.300 0.005 0.000 1.105 209 V CB 0.123 31.937 31.823 -0.015 0.000 0.985 209 V HN -0.047 nan 8.190 nan 0.000 0.475 210 V N 1.615 121.507 119.914 -0.037 0.000 2.951 210 V HA 0.485 4.605 4.120 0.001 0.000 0.255 210 V C 1.686 177.756 176.094 -0.040 0.000 1.088 210 V CA 1.368 63.645 62.300 -0.039 0.000 1.109 210 V CB -1.105 30.707 31.823 -0.018 0.000 0.724 210 V HN 1.227 nan 8.190 nan 0.000 0.471 211 G N 0.453 109.234 108.800 -0.032 0.000 2.814 211 G HA2 -0.191 3.769 3.960 0.001 0.000 0.677 211 G HA3 -0.191 3.769 3.960 0.001 0.000 0.677 211 G C -0.654 174.224 174.900 -0.036 0.000 1.429 211 G CA -0.504 44.572 45.100 -0.041 0.000 0.868 211 G HN 0.454 nan 8.290 nan 0.000 0.553 212 Q N -0.215 119.562 119.800 -0.038 0.000 2.333 212 Q HA 0.600 4.940 4.340 0.001 0.000 0.267 212 Q C 1.276 177.252 176.000 -0.041 0.000 1.012 212 Q CA -0.183 55.600 55.803 -0.033 0.000 0.824 212 Q CB 1.905 30.629 28.738 -0.024 0.000 1.290 212 Q HN 0.894 nan 8.270 nan 0.000 0.449 213 S N 2.327 118.004 115.700 -0.039 0.000 2.399 213 S HA -0.217 4.253 4.470 0.001 0.000 0.235 213 S C 1.338 175.911 174.600 -0.044 0.000 1.063 213 S CA 2.186 60.360 58.200 -0.044 0.000 1.070 213 S CB -0.288 62.891 63.200 -0.036 0.000 0.904 213 S HN 0.894 nan 8.310 nan 0.000 0.456 214 G N -0.173 108.606 108.800 -0.035 0.000 3.448 214 G HA2 0.383 4.343 3.960 0.001 0.000 0.261 214 G HA3 0.383 4.343 3.960 0.001 0.000 0.261 214 G C -0.072 174.808 174.900 -0.033 0.000 1.173 214 G CA -0.016 45.066 45.100 -0.031 0.000 0.835 214 G HN 0.458 nan 8.290 nan 0.000 0.534 215 T N -0.048 114.480 114.554 -0.043 0.000 2.861 215 T HA 0.396 4.747 4.350 0.001 0.000 0.287 215 T C -0.889 173.772 174.700 -0.064 0.000 1.003 215 T CA -0.424 61.648 62.100 -0.048 0.000 0.977 215 T CB 2.045 70.885 68.868 -0.046 0.000 0.996 215 T HN 0.036 nan 8.240 nan 0.000 0.448 216 c N 4.586 123.148 118.600 -0.063 0.000 2.376 216 c HA 0.747 5.317 4.570 0.001 0.000 0.335 216 c C -0.481 173.544 174.090 -0.109 0.000 1.229 216 c CA -0.786 55.501 56.329 -0.071 0.000 1.867 216 c CB -0.759 41.728 42.510 -0.039 0.000 2.319 216 c HN 0.803 nan 8.230 nan 0.000 0.515 217 I N 5.593 126.081 120.570 -0.137 0.000 2.355 217 I HA 0.418 4.589 4.170 0.001 0.000 0.288 217 I C 0.401 176.437 176.117 -0.136 0.000 0.999 217 I CA 0.218 61.377 61.300 -0.234 0.000 1.163 217 I CB 1.646 39.437 38.000 -0.347 0.000 1.316 217 I HN 0.840 nan 8.210 nan 0.000 0.454 218 T N 0.269 114.759 114.554 -0.106 0.000 2.887 218 T HA 0.425 4.775 4.350 0.001 0.000 0.292 218 T C -0.206 174.479 174.700 -0.024 0.000 1.087 218 T CA -0.575 61.502 62.100 -0.040 0.000 1.009 218 T CB 1.909 70.764 68.868 -0.023 0.000 1.203 218 T HN 0.597 nan 8.240 nan 0.000 0.518 219 D N 1.334 121.728 120.400 -0.009 0.000 2.705 219 D HA -0.087 4.553 4.640 0.001 0.000 0.240 219 D C -2.348 173.931 176.300 -0.035 0.000 1.137 219 D CA 0.391 54.380 54.000 -0.019 0.000 0.677 219 D CB -0.549 40.224 40.800 -0.046 0.000 1.049 219 D HN 0.575 nan 8.370 nan 0.000 0.427 220 P HA 0.321 nan 4.420 nan 0.000 0.277 220 P C -0.300 176.950 177.300 -0.083 0.000 1.240 220 P CA -0.647 62.423 63.100 -0.050 0.000 0.798 220 P CB 1.240 32.973 31.700 0.055 0.000 0.979 221 L N 2.458 123.587 121.223 -0.157 0.000 2.431 221 L HA 0.675 5.015 4.340 0.001 0.000 0.266 221 L C -1.852 175.015 176.870 -0.004 0.000 0.978 221 L CA -1.114 53.676 54.840 -0.084 0.000 0.822 221 L CB 2.023 44.028 42.059 -0.090 0.000 1.310 221 L HN 0.199 nan 8.230 nan 0.000 0.409 222 L N 4.657 125.933 121.223 0.088 0.000 2.431 222 L HA 0.961 5.301 4.340 0.001 0.000 0.266 222 L C -1.282 175.674 176.870 0.143 0.000 0.978 222 L CA -0.099 54.844 54.840 0.172 0.000 0.822 222 L CB 1.912 44.076 42.059 0.176 0.000 1.310 222 L HN 0.791 nan 8.230 nan 0.000 0.409 223 A N 5.486 128.404 122.820 0.163 0.000 2.520 223 A HA 0.935 5.256 4.320 0.001 0.000 0.298 223 A C -1.434 176.305 177.584 0.259 0.000 1.051 223 A CA -0.554 51.604 52.037 0.203 0.000 0.690 223 A CB 1.671 20.796 19.000 0.208 0.000 1.281 223 A HN 0.667 nan 8.150 nan 0.000 0.402 224 M N 1.479 121.256 119.600 0.296 0.000 2.433 224 M HA 0.556 5.037 4.480 0.001 0.000 0.290 224 M C -1.907 174.546 176.300 0.255 0.000 1.173 224 M CA -0.495 54.963 55.300 0.263 0.000 0.905 224 M CB 2.758 35.426 32.600 0.113 0.000 1.692 224 M HN 0.708 nan 8.290 nan 0.000 0.462 225 D N 1.936 122.432 120.400 0.159 0.000 2.726 225 D HA 0.170 4.810 4.640 0.001 0.000 0.203 225 D C -0.932 175.274 176.300 -0.157 0.000 1.297 225 D CA 0.252 54.289 54.000 0.062 0.000 0.863 225 D CB 1.183 42.060 40.800 0.128 0.000 1.669 225 D HN 0.809 nan 8.370 nan 0.000 0.561 226 E N 1.592 121.725 120.200 -0.112 0.000 2.637 226 E HA -0.214 4.136 4.350 0.001 0.000 0.265 226 E C 0.746 177.080 176.600 -0.443 0.000 1.073 226 E CA 0.799 57.089 56.400 -0.184 0.000 0.778 226 E CB -1.367 28.274 29.700 -0.097 0.000 1.362 226 E HN 0.938 nan 8.360 nan 0.000 0.413 227 G N -1.442 107.084 108.800 -0.456 0.000 2.175 227 G HA2 -0.324 3.637 3.960 0.001 0.000 0.244 227 G HA3 -0.324 3.637 3.960 0.001 0.000 0.244 227 G C -0.215 174.224 174.900 -0.768 0.000 0.982 227 G CA 0.478 45.197 45.100 -0.636 0.000 0.641 227 G HN 0.260 nan 8.290 nan 0.000 0.527 228 Y N -0.414 119.790 120.300 -0.160 0.000 2.598 228 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 228 Y C 0.193 176.185 175.900 0.153 0.000 1.038 228 Y CA -1.630 56.439 58.100 -0.053 0.000 1.100 228 Y CB 1.361 39.710 38.460 -0.185 0.000 1.281 228 Y HN 0.451 nan 8.280 nan 0.000 0.488 229 F N -0.604 119.487 119.950 0.236 0.000 2.613 229 F HA 0.982 5.510 4.527 0.000 0.000 0.310 229 F C -1.326 174.348 175.800 -0.209 0.000 1.085 229 F CA -1.655 56.378 58.000 0.055 0.000 0.945 229 F CB 1.196 40.178 39.000 -0.030 0.000 1.298 229 F HN 0.565 nan 8.300 nan 0.000 0.455 230 A N 2.303 124.870 122.820 -0.422 0.000 2.350 230 A HA 0.759 5.079 4.320 0.001 0.000 0.324 230 A C -2.319 175.317 177.584 0.086 0.000 1.118 230 A CA -0.731 50.992 52.037 -0.523 0.000 0.783 230 A CB 1.090 19.506 19.000 -0.972 0.000 1.236 230 A HN 1.038 nan 8.150 nan 0.000 0.457 231 Y N 1.165 121.469 120.300 0.008 0.000 2.492 231 Y HA 0.672 5.222 4.550 0.000 0.000 0.346 231 Y C -0.358 175.536 175.900 -0.011 0.000 0.997 231 Y CA -0.463 57.687 58.100 0.084 0.000 1.025 231 Y CB 2.140 40.730 38.460 0.217 0.000 1.263 231 Y HN 0.793 nan 8.280 nan 0.000 0.454 232 S N 3.873 118.995 115.700 -0.962 0.000 2.541 232 S HA 0.763 5.234 4.470 0.001 0.000 0.271 232 S C -2.014 172.113 174.600 -0.788 0.000 1.133 232 S CA -0.443 57.318 58.200 -0.732 0.000 0.876 232 S CB 0.812 63.824 63.200 -0.312 0.000 1.105 232 S HN 1.041 nan 8.310 nan 0.000 0.470 233 H N 1.027 119.823 119.070 -0.457 0.000 3.014 233 H HA 0.751 5.308 4.556 0.000 0.000 0.337 233 H C -1.965 173.268 175.328 -0.159 0.000 1.320 233 H CA -0.935 54.953 56.048 -0.265 0.000 1.128 233 H CB 0.370 30.036 29.762 -0.159 0.000 1.862 233 H HN 0.557 nan 8.280 nan 0.000 0.536 234 L N 0.978 122.306 121.223 0.174 0.000 2.322 234 L HA 0.505 4.845 4.340 0.001 0.000 0.281 234 L C -0.691 176.201 176.870 0.037 0.000 1.014 234 L CA -0.140 54.747 54.840 0.078 0.000 0.815 234 L CB 1.628 43.655 42.059 -0.054 0.000 1.247 234 L HN 0.823 nan 8.230 nan 0.000 0.421 235 E N 4.808 125.031 120.200 0.039 0.000 2.175 235 E HA 0.527 4.877 4.350 0.001 0.000 0.278 235 E C -0.911 175.666 176.600 -0.038 0.000 0.969 235 E CA -0.634 55.741 56.400 -0.042 0.000 0.796 235 E CB 1.507 31.204 29.700 -0.005 0.000 1.104 235 E HN 0.469 nan 8.360 nan 0.000 0.395 236 R N 2.314 122.786 120.500 -0.048 0.000 2.637 236 R HA 0.484 4.824 4.340 0.001 0.000 0.291 236 R C -0.402 175.880 176.300 -0.031 0.000 0.963 236 R CA -0.811 55.269 56.100 -0.034 0.000 0.901 236 R CB 1.583 31.866 30.300 -0.028 0.000 1.160 236 R HN 0.453 nan 8.270 nan 0.000 0.457 237 I N 2.865 123.421 120.570 -0.023 0.000 2.337 237 I HA 0.232 4.403 4.170 0.001 0.000 0.291 237 I C 1.120 177.228 176.117 -0.015 0.000 1.046 237 I CA 0.561 61.849 61.300 -0.020 0.000 1.324 237 I CB 0.891 38.880 38.000 -0.017 0.000 1.409 237 I HN 0.963 nan 8.210 nan 0.000 0.494 238 G N 4.833 113.624 108.800 -0.016 0.000 2.520 238 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 238 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 238 G C 0.126 175.024 174.900 -0.002 0.000 1.161 238 G CA 0.001 45.096 45.100 -0.008 0.000 0.946 238 G HN 0.768 nan 8.290 nan 0.000 0.565 239 S N -0.440 115.264 115.700 0.006 0.000 2.558 239 S HA 0.181 4.652 4.470 0.001 0.000 0.287 239 S C 1.667 176.276 174.600 0.015 0.000 1.321 239 S CA 0.683 58.893 58.200 0.016 0.000 1.048 239 S CB 0.404 63.614 63.200 0.017 0.000 0.844 239 S HN 1.304 nan 8.310 nan 0.000 0.512 240 c N 2.888 121.506 118.600 0.029 0.000 2.481 240 c HA 0.100 4.670 4.570 0.001 0.000 0.275 240 c C 2.631 176.734 174.090 0.022 0.000 1.419 240 c CA 0.644 56.989 56.329 0.027 0.000 1.773 240 c CB -1.634 40.908 42.510 0.054 0.000 1.862 240 c HN 0.978 nan 8.230 nan 0.000 0.530 241 S N -0.304 115.411 115.700 0.024 0.000 2.599 241 S HA 0.143 4.613 4.470 0.001 0.000 0.236 241 S C 1.471 176.086 174.600 0.026 0.000 1.077 241 S CA 0.073 58.289 58.200 0.026 0.000 0.906 241 S CB -0.168 63.047 63.200 0.025 0.000 0.804 241 S HN 0.373 nan 8.310 nan 0.000 0.497 242 R N 2.083 122.595 120.500 0.020 0.000 2.577 242 R HA 0.466 4.806 4.340 0.001 0.000 0.344 242 R C 0.632 176.939 176.300 0.012 0.000 1.037 242 R CA -0.004 56.107 56.100 0.018 0.000 1.102 242 R CB 0.180 30.489 30.300 0.017 0.000 1.313 242 R HN 0.468 nan 8.270 nan 0.000 0.561 243 G N -0.347 108.458 108.800 0.008 0.000 2.572 243 G HA2 0.271 4.232 3.960 0.001 0.000 0.261 243 G HA3 0.271 4.232 3.960 0.001 0.000 0.261 243 G C -0.703 174.195 174.900 -0.004 0.000 1.197 243 G CA -0.504 44.596 45.100 0.001 0.000 0.870 243 G HN 0.055 nan 8.290 nan 0.000 0.548 244 V N 1.103 121.012 119.914 -0.008 0.000 2.485 244 V HA 0.048 4.168 4.120 0.001 0.000 0.287 244 V C 0.786 176.867 176.094 -0.022 0.000 1.022 244 V CA 0.022 62.315 62.300 -0.012 0.000 1.067 244 V CB 0.986 32.801 31.823 -0.013 0.000 0.967 244 V HN 0.689 nan 8.190 nan 0.000 0.479 245 S N 5.696 121.379 115.700 -0.028 0.000 2.457 245 S HA 0.042 4.512 4.470 0.001 0.000 0.294 245 S C 1.124 175.697 174.600 -0.045 0.000 1.201 245 S CA -0.152 58.021 58.200 -0.045 0.000 1.112 245 S CB 0.382 63.542 63.200 -0.067 0.000 1.018 245 S HN 0.824 nan 8.310 nan 0.000 0.511 246 K N 2.999 123.375 120.400 -0.039 0.000 2.005 246 K HA -0.018 4.302 4.320 0.001 0.000 0.206 246 K C 0.558 177.130 176.600 -0.047 0.000 1.044 246 K CA 0.825 57.091 56.287 -0.036 0.000 0.942 246 K CB 0.123 32.609 32.500 -0.024 0.000 0.727 246 K HN 0.824 nan 8.250 nan 0.000 0.439 247 Q N -0.188 119.586 119.800 -0.043 0.000 2.386 247 Q HA 0.286 4.627 4.340 0.001 0.000 0.274 247 Q C -1.646 174.317 176.000 -0.062 0.000 1.011 247 Q CA -1.065 54.698 55.803 -0.066 0.000 0.867 247 Q CB 1.445 30.150 28.738 -0.056 0.000 1.409 247 Q HN -0.027 nan 8.270 nan 0.000 0.395 248 R N 2.482 122.903 120.500 -0.132 0.000 2.221 248 R HA 0.456 4.796 4.340 0.001 0.000 0.327 248 R C -0.860 175.322 176.300 -0.196 0.000 1.033 248 R CA -0.247 55.759 56.100 -0.155 0.000 0.887 248 R CB 0.739 30.914 30.300 -0.209 0.000 1.057 248 R HN 0.631 nan 8.270 nan 0.000 0.455 249 I N 6.669 127.103 120.570 -0.227 0.000 2.359 249 I HA 0.321 4.491 4.170 0.001 0.000 0.294 249 I C -0.069 175.916 176.117 -0.220 0.000 0.987 249 I CA -0.686 60.457 61.300 -0.261 0.000 1.225 249 I CB 1.345 39.083 38.000 -0.437 0.000 1.366 249 I HN 0.662 nan 8.210 nan 0.000 0.466 250 I N 5.574 126.091 120.570 -0.088 0.000 2.439 250 I HA 0.513 4.684 4.170 0.001 0.000 0.283 250 I C 0.258 176.401 176.117 0.044 0.000 1.023 250 I CA -0.285 61.011 61.300 -0.006 0.000 1.100 250 I CB 1.993 40.081 38.000 0.147 0.000 1.238 250 I HN 0.621 nan 8.210 nan 0.000 0.445 251 G N 4.957 113.767 108.800 0.017 0.000 2.533 251 G HA2 0.805 4.766 3.960 0.001 0.000 0.304 251 G HA3 0.805 4.766 3.960 0.001 0.000 0.304 251 G C -0.949 173.883 174.900 -0.112 0.000 1.263 251 G CA -0.622 44.486 45.100 0.014 0.000 0.964 251 G HN 0.456 nan 8.290 nan 0.000 0.479 252 V N -1.913 117.865 119.914 -0.227 0.000 3.141 252 V HA 1.092 5.212 4.120 0.001 0.000 0.312 252 V C 0.330 176.049 176.094 -0.626 0.000 1.157 252 V CA -0.071 61.930 62.300 -0.500 0.000 1.041 252 V CB 1.416 33.088 31.823 -0.251 0.000 1.071 252 V HN 1.997 nan 8.190 nan 0.000 0.441 253 G N 0.796 109.052 108.800 -0.906 0.000 2.341 253 G HA2 0.556 4.516 3.960 0.001 0.000 0.299 253 G HA3 0.556 4.516 3.960 0.001 0.000 0.299 253 G C -1.692 173.121 174.900 -0.145 0.000 1.274 253 G CA -0.162 44.638 45.100 -0.501 0.000 0.853 253 G HN 1.252 nan 8.290 nan 0.000 0.493 254 E N -0.799 119.579 120.200 0.295 0.000 2.256 254 E HA 0.628 4.979 4.350 0.001 0.000 0.267 254 E C -1.043 175.764 176.600 0.346 0.000 0.892 254 E CA -0.999 55.592 56.400 0.319 0.000 0.775 254 E CB 2.800 32.620 29.700 0.199 0.000 1.207 254 E HN 0.292 nan 8.360 nan 0.000 0.420 255 V N 3.375 123.345 119.914 0.094 0.000 2.408 255 V HA 0.294 4.414 4.120 0.001 0.000 0.267 255 V C -0.105 175.936 176.094 -0.089 0.000 1.047 255 V CA -0.299 61.951 62.300 -0.083 0.000 0.937 255 V CB -0.119 31.479 31.823 -0.375 0.000 0.999 255 V HN 0.526 nan 8.190 nan 0.000 0.472 256 L N 3.279 124.528 121.223 0.043 0.000 2.388 256 L HA 0.522 4.863 4.340 0.001 0.000 0.264 256 L C -0.497 176.377 176.870 0.006 0.000 0.998 256 L CA -0.871 53.974 54.840 0.009 0.000 0.817 256 L CB 2.430 44.476 42.059 -0.022 0.000 1.338 256 L HN 0.569 nan 8.230 nan 0.000 0.414 257 D N 2.307 122.663 120.400 -0.073 0.000 2.358 257 D HA 0.126 4.767 4.640 0.001 0.000 0.258 257 D C -0.012 176.258 176.300 -0.050 0.000 1.223 257 D CA -0.079 53.866 54.000 -0.092 0.000 0.886 257 D CB 0.644 41.386 40.800 -0.097 0.000 1.120 257 D HN 0.309 nan 8.370 nan 0.000 0.482 258 R N 2.464 122.962 120.500 -0.004 0.000 2.738 258 R HA 0.367 4.707 4.340 0.001 0.000 0.268 258 R C 1.807 178.097 176.300 -0.017 0.000 1.062 258 R CA -0.272 55.840 56.100 0.019 0.000 1.158 258 R CB 0.116 30.468 30.300 0.088 0.000 1.046 258 R HN 0.541 nan 8.270 nan 0.000 0.493 259 G N 0.931 109.723 108.800 -0.013 0.000 2.545 259 G HA2 -0.379 3.581 3.960 0.001 0.000 0.222 259 G HA3 -0.379 3.581 3.960 0.001 0.000 0.222 259 G C 0.859 175.758 174.900 -0.002 0.000 1.126 259 G CA 1.454 46.547 45.100 -0.012 0.000 0.754 259 G HN 0.795 nan 8.290 nan 0.000 0.583 260 D N -0.526 119.878 120.400 0.008 0.000 2.315 260 D HA -0.078 4.563 4.640 0.001 0.000 0.211 260 D C 1.504 177.816 176.300 0.019 0.000 0.977 260 D CA 1.096 55.108 54.000 0.019 0.000 0.894 260 D CB 0.068 40.884 40.800 0.027 0.000 0.910 260 D HN 0.251 nan 8.370 nan 0.000 0.490 261 E N -1.686 118.507 120.200 -0.011 0.000 3.763 261 E HA -0.168 4.182 4.350 0.001 0.000 0.319 261 E C -1.054 175.478 176.600 -0.114 0.000 0.804 261 E CA 0.256 56.648 56.400 -0.012 0.000 1.196 261 E CB -1.340 28.400 29.700 0.067 0.000 1.607 261 E HN 0.152 nan 8.360 nan 0.000 0.431 262 V N 2.511 122.306 119.914 -0.197 0.000 2.435 262 V HA 0.376 4.497 4.120 0.001 0.000 0.290 262 V C -1.918 173.885 176.094 -0.485 0.000 1.030 262 V CA -1.263 60.746 62.300 -0.486 0.000 0.881 262 V CB 1.734 33.436 31.823 -0.201 0.000 0.983 262 V HN -0.027 nan 8.190 nan 0.000 0.445 263 P HA 0.234 nan 4.420 nan 0.000 0.272 263 P C -0.452 176.687 177.300 -0.267 0.000 1.223 263 P CA 0.145 63.012 63.100 -0.387 0.000 0.784 263 P CB 1.291 32.833 31.700 -0.264 0.000 0.923 264 S N 0.776 116.351 115.700 -0.208 0.000 2.588 264 S HA 0.526 4.997 4.470 0.001 0.000 0.269 264 S C -1.342 172.960 174.600 -0.496 0.000 1.157 264 S CA -0.741 57.236 58.200 -0.371 0.000 0.824 264 S CB 0.614 63.574 63.200 -0.400 0.000 1.126 264 S HN 0.233 nan 8.310 nan 0.000 0.464 265 L N 2.613 123.341 121.223 -0.826 0.000 2.295 265 L HA 0.622 4.962 4.340 0.001 0.000 0.285 265 L C -1.398 174.934 176.870 -0.898 0.000 1.035 265 L CA -0.419 53.914 54.840 -0.845 0.000 0.806 265 L CB 0.768 42.073 42.059 -1.256 0.000 1.214 265 L HN 0.538 nan 8.230 nan 0.000 0.426 266 F N 2.765 122.757 119.950 0.071 0.000 2.553 266 F HA 0.428 4.955 4.527 0.000 0.000 0.335 266 F C 0.259 176.241 175.800 0.303 0.000 1.148 266 F CA -0.761 57.320 58.000 0.135 0.000 0.963 266 F CB 1.605 40.638 39.000 0.055 0.000 1.217 266 F HN 0.308 nan 8.300 nan 0.000 0.441 267 M N 1.945 121.767 119.600 0.369 0.000 2.252 267 M HA 0.140 4.620 4.480 0.001 0.000 0.333 267 M C 1.098 177.482 176.300 0.139 0.000 1.111 267 M CA 0.589 56.029 55.300 0.233 0.000 1.140 267 M CB 0.781 33.479 32.600 0.164 0.000 1.538 267 M HN 0.824 nan 8.290 nan 0.000 0.448 268 T N -2.279 112.303 114.554 0.046 0.000 2.969 268 T HA 0.207 4.558 4.350 0.001 0.000 0.258 268 T C 0.178 174.889 174.700 0.020 0.000 0.962 268 T CA -0.299 61.825 62.100 0.040 0.000 0.903 268 T CB 0.331 69.216 68.868 0.027 0.000 1.177 268 T HN 0.571 nan 8.240 nan 0.000 0.511 269 N N 0.942 119.641 118.700 -0.001 0.000 2.537 269 N HA 0.453 5.194 4.740 0.001 0.000 0.281 269 N C -1.644 173.880 175.510 0.023 0.000 1.097 269 N CA -0.375 52.679 53.050 0.008 0.000 0.964 269 N CB 2.390 40.862 38.487 -0.024 0.000 1.588 269 N HN 0.368 nan 8.380 nan 0.000 0.511 270 V N 1.286 121.238 119.914 0.064 0.000 2.789 270 V HA 0.905 5.025 4.120 0.001 0.000 0.311 270 V C -1.573 174.626 176.094 0.175 0.000 1.073 270 V CA -0.593 61.761 62.300 0.091 0.000 0.921 270 V CB 1.993 33.850 31.823 0.057 0.000 1.009 270 V HN 0.647 nan 8.190 nan 0.000 0.426 271 W N 3.988 125.258 121.300 -0.051 0.000 2.936 271 W HA 0.841 5.501 4.660 0.001 0.000 0.338 271 W C -0.691 175.794 176.519 -0.056 0.000 1.121 271 W CA 0.108 57.424 57.345 -0.048 0.000 1.209 271 W CB 2.190 31.617 29.460 -0.056 0.000 1.420 271 W HN 1.036 nan 8.180 nan 0.000 0.516 272 T N 3.539 117.609 114.554 -0.806 0.000 2.841 272 T HA 0.576 4.926 4.350 0.001 0.000 0.285 272 T C -2.572 171.279 174.700 -1.415 0.000 0.991 272 T CA -2.022 59.570 62.100 -0.847 0.000 0.966 272 T CB 1.785 70.395 68.868 -0.430 0.000 0.962 272 T HN 0.320 nan 8.240 nan 0.000 0.438 273 P HA 0.184 nan 4.420 nan 0.000 0.269 273 P C -1.620 175.395 177.300 -0.475 0.000 1.215 273 P CA -1.195 61.313 63.100 -0.987 0.000 0.780 273 P CB 0.296 31.681 31.700 -0.524 0.000 0.898 274 P HA -0.161 nan 4.420 nan 0.000 0.215 274 P C 0.400 177.628 177.300 -0.121 0.000 1.153 274 P CA 1.602 64.621 63.100 -0.135 0.000 0.853 274 P CB 0.178 31.852 31.700 -0.043 0.000 0.788 275 N N -0.265 118.369 118.700 -0.110 0.000 2.569 275 N HA 0.168 4.908 4.740 0.001 0.000 0.254 275 N C -1.973 173.468 175.510 -0.116 0.000 1.004 275 N CA -2.373 50.626 53.050 -0.086 0.000 0.904 275 N CB 1.222 39.687 38.487 -0.038 0.000 1.165 275 N HN -0.075 nan 8.380 nan 0.000 0.513 276 P HA 0.026 nan 4.420 nan 0.000 0.237 276 P C 0.212 177.409 177.300 -0.171 0.000 1.178 276 P CA 0.497 63.497 63.100 -0.166 0.000 0.766 276 P CB 0.581 32.194 31.700 -0.145 0.000 0.876 277 N N -0.124 118.508 118.700 -0.112 0.000 2.494 277 N HA -0.033 4.707 4.740 0.001 0.000 0.182 277 N C 1.462 176.935 175.510 -0.062 0.000 1.076 277 N CA 1.442 54.446 53.050 -0.078 0.000 0.908 277 N CB -0.309 38.171 38.487 -0.012 0.000 0.967 277 N HN 0.338 nan 8.380 nan 0.000 0.449 278 T N -3.596 110.912 114.554 -0.076 0.000 3.003 278 T HA 0.243 4.594 4.350 0.001 0.000 0.261 278 T C 0.538 175.251 174.700 0.021 0.000 1.003 278 T CA -0.213 61.935 62.100 0.080 0.000 0.917 278 T CB 0.109 69.036 68.868 0.099 0.000 1.084 278 T HN -0.268 nan 8.240 nan 0.000 0.522 279 V N 2.355 122.118 119.914 -0.251 0.000 2.465 279 V HA 0.539 4.660 4.120 0.001 0.000 0.279 279 V C -1.020 174.754 176.094 -0.533 0.000 1.045 279 V CA -0.659 61.517 62.300 -0.208 0.000 0.938 279 V CB 0.165 31.898 31.823 -0.148 0.000 0.986 279 V HN 0.440 nan 8.190 nan 0.000 0.467 280 Y N 2.071 122.329 120.300 -0.069 0.000 2.581 280 Y HA 0.518 5.068 4.550 0.000 0.000 0.345 280 Y C 0.523 176.373 175.900 -0.084 0.000 1.036 280 Y CA -1.061 56.931 58.100 -0.181 0.000 1.042 280 Y CB 1.387 39.683 38.460 -0.273 0.000 1.289 280 Y HN 0.689 nan 8.280 nan 0.000 0.471 281 H N -0.824 118.339 119.070 0.156 0.000 2.692 281 H HA -0.195 4.361 4.556 0.000 0.000 0.316 281 H C -0.296 175.088 175.328 0.093 0.000 1.176 281 H CA 0.075 56.203 56.048 0.132 0.000 1.142 281 H CB -1.623 28.219 29.762 0.132 0.000 1.475 281 H HN 0.592 nan 8.280 nan 0.000 0.423 282 c N 0.474 119.149 118.600 0.125 0.000 2.727 282 c HA 0.424 4.995 4.570 0.001 0.000 0.401 282 c C 1.349 175.518 174.090 0.131 0.000 1.294 282 c CA 0.224 56.609 56.329 0.094 0.000 2.134 282 c CB 1.270 43.802 42.510 0.037 0.000 2.724 282 c HN 0.714 nan 8.230 nan 0.000 0.677 283 S N 0.436 116.231 115.700 0.159 0.000 2.562 283 S HA 0.666 5.137 4.470 0.001 0.000 0.274 283 S C -0.932 173.922 174.600 0.424 0.000 1.160 283 S CA -0.164 58.202 58.200 0.277 0.000 0.933 283 S CB 1.012 64.418 63.200 0.345 0.000 1.100 283 S HN 1.181 nan 8.310 nan 0.000 0.468 284 A N 3.424 126.496 122.820 0.421 0.000 2.350 284 A HA 0.905 5.225 4.320 0.001 0.000 0.324 284 A C -1.092 176.791 177.584 0.497 0.000 1.118 284 A CA -0.591 51.740 52.037 0.490 0.000 0.783 284 A CB 1.537 20.701 19.000 0.273 0.000 1.236 284 A HN 0.879 nan 8.150 nan 0.000 0.457 285 V N 1.848 122.057 119.914 0.491 0.000 2.709 285 V HA 0.361 4.481 4.120 0.001 0.000 0.308 285 V C -1.110 175.111 176.094 0.213 0.000 1.062 285 V CA -0.532 61.891 62.300 0.205 0.000 0.901 285 V CB 1.690 33.315 31.823 -0.331 0.000 1.003 285 V HN 0.881 nan 8.190 nan 0.000 0.425 286 Y N 4.206 124.386 120.300 -0.199 0.000 2.352 286 Y HA 0.747 5.297 4.550 0.000 0.000 0.326 286 Y C -0.135 175.692 175.900 -0.122 0.000 1.166 286 Y CA -0.291 57.486 58.100 -0.538 0.000 1.182 286 Y CB 1.497 39.414 38.460 -0.906 0.000 1.216 286 Y HN 0.712 nan 8.280 nan 0.000 0.474 287 N N 4.088 122.172 118.700 -1.027 0.000 2.648 287 N HA 0.114 4.855 4.740 0.001 0.000 0.272 287 N C -1.905 173.209 175.510 -0.660 0.000 1.118 287 N CA -0.540 52.118 53.050 -0.654 0.000 0.973 287 N CB 0.591 38.969 38.487 -0.182 0.000 1.565 287 N HN 0.764 nan 8.380 nan 0.000 0.542 288 N N 3.277 121.637 118.700 -0.567 0.000 2.629 288 N HA -0.233 4.507 4.740 0.001 0.000 0.278 288 N C -0.484 174.829 175.510 -0.327 0.000 1.102 288 N CA 1.735 54.645 53.050 -0.235 0.000 0.759 288 N CB -0.339 38.120 38.487 -0.047 0.000 0.911 288 N HN 0.700 nan 8.380 nan 0.000 0.553 289 E N -2.788 117.183 120.200 -0.382 0.000 4.202 289 E HA -0.247 4.103 4.350 0.001 0.000 0.388 289 E C -0.527 175.569 176.600 -0.841 0.000 0.580 289 E CA 1.552 57.614 56.400 -0.564 0.000 1.386 289 E CB -1.643 27.636 29.700 -0.702 0.000 1.836 289 E HN 0.508 nan 8.360 nan 0.000 0.378 290 F N -0.255 119.484 119.950 -0.351 0.000 2.563 290 F HA 0.583 5.111 4.527 0.001 0.000 0.316 290 F C 0.158 175.746 175.800 -0.354 0.000 1.076 290 F CA -0.851 56.917 58.000 -0.386 0.000 0.921 290 F CB 1.011 39.688 39.000 -0.539 0.000 1.209 290 F HN -0.217 nan 8.300 nan 0.000 0.462 291 Y N 1.170 121.437 120.300 -0.056 0.000 2.342 291 Y HA 0.459 5.009 4.550 0.001 0.000 0.334 291 Y C -0.930 174.840 175.900 -0.216 0.000 1.067 291 Y CA -0.627 57.488 58.100 0.026 0.000 1.128 291 Y CB 1.150 39.653 38.460 0.072 0.000 1.200 291 Y HN 0.437 nan 8.280 nan 0.000 0.464 292 Y N 2.425 122.884 120.300 0.264 0.000 2.341 292 Y HA 0.556 5.106 4.550 0.000 0.000 0.337 292 Y C -0.653 175.410 175.900 0.272 0.000 1.014 292 Y CA -1.027 57.176 58.100 0.171 0.000 1.111 292 Y CB 1.386 39.943 38.460 0.163 0.000 1.194 292 Y HN 0.153 nan 8.280 nan 0.000 0.462 293 V N 5.412 125.447 119.914 0.202 0.000 2.376 293 V HA 0.282 4.402 4.120 0.001 0.000 0.287 293 V C -0.858 175.229 176.094 -0.011 0.000 1.015 293 V CA -0.712 61.677 62.300 0.148 0.000 0.834 293 V CB 1.446 33.319 31.823 0.083 0.000 1.001 293 V HN 0.518 nan 8.190 nan 0.000 0.428 294 L N 5.939 127.075 121.223 -0.145 0.000 2.289 294 L HA 0.780 5.120 4.340 0.001 0.000 0.285 294 L C -0.345 176.459 176.870 -0.109 0.000 1.049 294 L CA 0.516 55.165 54.840 -0.319 0.000 0.804 294 L CB 0.991 42.514 42.059 -0.894 0.000 1.195 294 L HN 0.799 nan 8.230 nan 0.000 0.428 295 c N 3.040 121.622 118.600 -0.030 0.000 2.971 295 c HA 0.899 5.469 4.570 0.001 0.000 0.310 295 c C 0.200 174.360 174.090 0.116 0.000 1.285 295 c CA -0.957 55.410 56.329 0.063 0.000 1.593 295 c CB 1.497 44.051 42.510 0.074 0.000 2.076 295 c HN 0.997 nan 8.230 nan 0.000 0.472 296 A N 0.855 123.781 122.820 0.177 0.000 2.304 296 A HA 0.739 5.060 4.320 0.001 0.000 0.301 296 A C -0.767 176.990 177.584 0.288 0.000 1.132 296 A CA -0.205 51.987 52.037 0.258 0.000 0.819 296 A CB 0.370 19.436 19.000 0.109 0.000 1.094 296 A HN 0.800 nan 8.150 nan 0.000 0.492 297 V N 1.758 121.898 119.914 0.376 0.000 2.378 297 V HA 0.622 4.743 4.120 0.001 0.000 0.288 297 V C 0.163 176.528 176.094 0.451 0.000 1.016 297 V CA -0.285 62.213 62.300 0.329 0.000 0.840 297 V CB 1.111 33.063 31.823 0.214 0.000 0.994 297 V HN 0.919 nan 8.190 nan 0.000 0.431 298 S N 2.584 118.519 115.700 0.391 0.000 2.536 298 S HA 0.557 5.028 4.470 0.001 0.000 0.287 298 S C 0.621 175.372 174.600 0.251 0.000 1.101 298 S CA 0.178 58.579 58.200 0.334 0.000 0.950 298 S CB 2.076 65.270 63.200 -0.010 0.000 1.056 298 S HN 0.944 nan 8.310 nan 0.000 0.481 299 T N 0.429 115.100 114.554 0.195 0.000 3.092 299 T HA 0.189 4.540 4.350 0.001 0.000 0.258 299 T C 0.796 175.553 174.700 0.094 0.000 1.031 299 T CA 0.487 62.666 62.100 0.132 0.000 0.925 299 T CB -0.285 68.643 68.868 0.100 0.000 1.036 299 T HN 0.923 nan 8.240 nan 0.000 0.544 300 V N -2.049 117.914 119.914 0.081 0.000 2.988 300 V HA 0.773 4.893 4.120 0.001 0.000 0.356 300 V C 0.882 176.946 176.094 -0.050 0.000 1.380 300 V CA -0.323 61.993 62.300 0.028 0.000 1.184 300 V CB -0.824 31.039 31.823 0.066 0.000 1.204 300 V HN 0.750 nan 8.190 nan 0.000 0.530 301 G N 0.992 109.741 108.800 -0.086 0.000 2.681 301 G HA2 -0.224 3.736 3.960 0.001 0.000 0.220 301 G HA3 -0.224 3.736 3.960 0.001 0.000 0.220 301 G C -0.473 173.990 174.900 -0.729 0.000 1.353 301 G CA 0.023 44.997 45.100 -0.210 0.000 0.872 301 G HN 0.779 nan 8.290 nan 0.000 0.557 302 D N 1.071 121.074 120.400 -0.663 0.000 2.502 302 D HA 0.261 4.901 4.640 0.001 0.000 0.249 302 D C -0.413 175.604 176.300 -0.471 0.000 1.188 302 D CA -1.010 52.577 54.000 -0.690 0.000 0.890 302 D CB 0.922 41.622 40.800 -0.166 0.000 1.140 302 D HN 0.057 nan 8.370 nan 0.000 0.505 303 P HA -0.129 nan 4.420 nan 0.000 0.219 303 P C 1.585 178.693 177.300 -0.320 0.000 1.146 303 P CA 0.548 63.239 63.100 -0.682 0.000 0.808 303 P CB 0.257 31.058 31.700 -1.499 0.000 0.779 304 I N -1.344 119.135 120.570 -0.152 0.000 2.315 304 I HA -0.154 4.016 4.170 0.001 0.000 0.248 304 I C 1.987 178.112 176.117 0.012 0.000 1.117 304 I CA 1.521 62.821 61.300 -0.001 0.000 1.404 304 I CB -1.049 36.996 38.000 0.075 0.000 1.071 304 I HN 0.033 nan 8.210 nan 0.000 0.419 305 L N -0.031 121.201 121.223 0.014 0.000 2.591 305 L HA 0.070 4.411 4.340 0.001 0.000 0.228 305 L C 0.808 177.692 176.870 0.024 0.000 1.133 305 L CA 0.359 55.221 54.840 0.035 0.000 0.880 305 L CB -0.169 41.934 42.059 0.073 0.000 1.033 305 L HN 0.294 nan 8.230 nan 0.000 0.450 306 N N -0.660 118.047 118.700 0.012 0.000 2.732 306 N HA 0.048 4.788 4.740 0.001 0.000 0.230 306 N C 0.251 175.818 175.510 0.094 0.000 1.487 306 N CA 0.116 53.207 53.050 0.068 0.000 0.765 306 N CB 0.830 39.351 38.487 0.057 0.000 1.384 306 N HN -0.149 nan 8.380 nan 0.000 0.530 307 S N -0.844 114.911 115.700 0.092 0.000 2.414 307 S HA -0.105 4.365 4.470 0.001 0.000 0.227 307 S C 2.048 176.709 174.600 0.102 0.000 1.022 307 S CA 1.576 59.778 58.200 0.003 0.000 0.958 307 S CB -0.155 63.011 63.200 -0.057 0.000 0.797 307 S HN 0.693 nan 8.310 nan 0.000 0.493 308 T N -0.283 114.392 114.554 0.202 0.000 2.746 308 T HA -0.106 4.244 4.350 0.001 0.000 0.267 308 T C 1.457 176.086 174.700 -0.119 0.000 1.039 308 T CA 1.037 63.172 62.100 0.057 0.000 1.142 308 T CB -0.700 68.064 68.868 -0.174 0.000 0.866 308 T HN 0.448 nan 8.240 nan 0.000 0.444 309 Y N -0.505 119.813 120.300 0.031 0.000 2.523 309 Y HA 0.330 4.881 4.550 0.000 0.000 0.279 309 Y C 0.930 176.861 175.900 0.052 0.000 1.139 309 Y CA -1.526 56.585 58.100 0.018 0.000 1.296 309 Y CB -0.106 38.361 38.460 0.012 0.000 1.045 309 Y HN 0.313 nan 8.280 nan 0.000 0.538 310 W N 1.749 123.030 121.300 -0.032 0.000 2.210 310 W HA 0.107 4.767 4.660 0.000 0.000 0.330 310 W C 1.723 178.167 176.519 -0.126 0.000 1.334 310 W CA -0.061 57.217 57.345 -0.111 0.000 1.227 310 W CB 1.019 30.343 29.460 -0.228 0.000 1.178 310 W HN 0.051 nan 8.180 nan 0.000 0.560 311 S N 3.226 118.563 115.700 -0.605 0.000 2.436 311 S HA 0.121 4.592 4.470 0.001 0.000 0.228 311 S C 1.589 175.584 174.600 -1.007 0.000 1.014 311 S CA 0.806 58.642 58.200 -0.607 0.000 0.950 311 S CB -0.401 62.595 63.200 -0.340 0.000 0.784 311 S HN 1.730 nan 8.310 nan 0.000 0.504 312 G N 0.647 108.139 108.800 -2.180 0.000 2.157 312 G HA2 -0.244 3.716 3.960 0.001 0.000 0.239 312 G HA3 -0.244 3.716 3.960 0.001 0.000 0.239 312 G C 0.108 174.431 174.900 -0.962 0.000 0.982 312 G CA 0.240 44.087 45.100 -2.087 0.000 0.650 312 G HN 0.892 nan 8.290 nan 0.000 0.527 313 S N 0.042 115.387 115.700 -0.593 0.000 2.549 313 S HA 0.678 5.148 4.470 0.001 0.000 0.283 313 S C 0.555 175.221 174.600 0.110 0.000 1.320 313 S CA -0.127 57.992 58.200 -0.135 0.000 1.058 313 S CB 0.343 63.507 63.200 -0.059 0.000 0.882 313 S HN 0.527 nan 8.310 nan 0.000 0.498 314 L N 4.373 125.640 121.223 0.074 0.000 2.301 314 L HA 0.707 5.047 4.340 0.001 0.000 0.264 314 L C -0.148 176.759 176.870 0.061 0.000 1.016 314 L CA -0.831 54.072 54.840 0.104 0.000 0.821 314 L CB 2.028 44.127 42.059 0.067 0.000 1.346 314 L HN 0.597 nan 8.230 nan 0.000 0.429 315 M N 2.646 122.272 119.600 0.044 0.000 2.433 315 M HA 0.524 5.004 4.480 0.001 0.000 0.290 315 M C -2.173 174.102 176.300 -0.042 0.000 1.173 315 M CA -0.460 54.854 55.300 0.024 0.000 0.905 315 M CB 2.778 35.424 32.600 0.077 0.000 1.692 315 M HN 0.736 nan 8.290 nan 0.000 0.462 316 M N 3.374 122.926 119.600 -0.080 0.000 2.327 316 M HA 0.514 4.994 4.480 0.001 0.000 0.298 316 M C -1.596 174.594 176.300 -0.183 0.000 1.065 316 M CA -0.127 55.087 55.300 -0.143 0.000 0.916 316 M CB 2.449 34.915 32.600 -0.223 0.000 1.630 316 M HN 0.773 nan 8.290 nan 0.000 0.442 317 T N 3.875 118.296 114.554 -0.222 0.000 2.888 317 T HA 0.537 4.887 4.350 0.001 0.000 0.284 317 T C -0.854 173.591 174.700 -0.426 0.000 1.017 317 T CA -0.717 61.129 62.100 -0.423 0.000 1.022 317 T CB 1.630 70.157 68.868 -0.570 0.000 1.013 317 T HN 0.653 nan 8.240 nan 0.000 0.465 318 R N 2.499 122.622 120.500 -0.629 0.000 2.437 318 R HA 0.607 4.947 4.340 0.001 0.000 0.310 318 R C -1.413 174.545 176.300 -0.570 0.000 0.955 318 R CA -0.626 55.038 56.100 -0.727 0.000 0.851 318 R CB 0.630 30.333 30.300 -0.994 0.000 1.161 318 R HN 0.571 nan 8.270 nan 0.000 0.446 319 L N 3.270 124.274 121.223 -0.364 0.000 2.341 319 L HA 0.560 4.900 4.340 0.001 0.000 0.278 319 L C -0.031 176.809 176.870 -0.050 0.000 1.005 319 L CA -1.014 53.705 54.840 -0.201 0.000 0.818 319 L CB 1.996 43.978 42.059 -0.129 0.000 1.259 319 L HN 0.708 nan 8.230 nan 0.000 0.418 320 A N 2.212 124.989 122.820 -0.072 0.000 2.409 320 A HA 0.360 4.680 4.320 0.001 0.000 0.267 320 A C 1.000 178.470 177.584 -0.190 0.000 1.127 320 A CA -0.379 51.544 52.037 -0.191 0.000 0.795 320 A CB 0.787 19.515 19.000 -0.452 0.000 1.061 320 A HN 0.730 nan 8.150 nan 0.000 0.502 321 V N 0.389 120.141 119.914 -0.270 0.000 3.041 321 V HA 0.087 4.208 4.120 0.001 0.000 0.260 321 V C 0.682 176.661 176.094 -0.191 0.000 1.105 321 V CA 1.418 63.557 62.300 -0.268 0.000 1.125 321 V CB -0.866 30.612 31.823 -0.575 0.000 0.730 321 V HN 0.660 nan 8.190 nan 0.000 0.479 322 K N 1.870 122.171 120.400 -0.165 0.000 2.533 322 K HA 0.451 4.771 4.320 0.001 0.000 0.207 322 K C -2.752 173.901 176.600 0.088 0.000 1.052 322 K CA -1.875 54.399 56.287 -0.022 0.000 1.030 322 K CB 1.180 33.678 32.500 -0.002 0.000 1.522 322 K HN 0.312 nan 8.250 nan 0.000 0.543 323 P HA -0.107 nan 4.420 nan 0.000 0.266 323 P C -0.942 176.459 177.300 0.169 0.000 1.193 323 P CA -0.030 63.145 63.100 0.125 0.000 0.770 323 P CB 0.494 32.236 31.700 0.070 0.000 0.836 324 K N 2.493 123.027 120.400 0.223 0.000 2.559 324 K HA 0.323 4.644 4.320 0.001 0.000 0.249 324 K C 0.442 177.091 176.600 0.080 0.000 0.958 324 K CA -0.437 55.918 56.287 0.114 0.000 0.901 324 K CB 0.730 33.237 32.500 0.011 0.000 1.124 324 K HN 0.336 nan 8.250 nan 0.000 0.437 325 S N 3.022 118.751 115.700 0.050 0.000 3.992 325 S HA -0.324 4.147 4.470 0.001 0.000 0.538 325 S C 0.714 175.345 174.600 0.053 0.000 0.916 325 S CA 2.129 60.354 58.200 0.042 0.000 3.389 325 S CB -0.653 62.560 63.200 0.023 0.000 2.356 325 S HN 0.970 nan 8.310 nan 0.000 0.413 326 N N 2.419 121.142 118.700 0.038 0.000 3.117 326 N HA 0.174 4.914 4.740 0.001 0.000 0.323 326 N C -0.272 175.270 175.510 0.052 0.000 1.245 326 N CA 0.503 53.578 53.050 0.042 0.000 1.191 326 N CB -0.822 37.681 38.487 0.027 0.000 1.451 326 N HN 0.541 nan 8.380 nan 0.000 0.555 327 G N -0.143 108.709 108.800 0.087 0.000 2.448 327 G HA2 0.412 4.372 3.960 0.001 0.000 0.309 327 G HA3 0.412 4.372 3.960 0.001 0.000 0.309 327 G C 1.077 176.054 174.900 0.128 0.000 1.027 327 G CA -0.354 44.823 45.100 0.129 0.000 1.104 327 G HN 0.415 nan 8.290 nan 0.000 0.428 328 G N 2.849 111.701 108.800 0.087 0.000 2.910 328 G HA2 -0.009 3.952 3.960 0.001 0.000 0.206 328 G HA3 -0.009 3.952 3.960 0.001 0.000 0.206 328 G C 1.635 176.572 174.900 0.062 0.000 1.406 328 G CA 1.091 46.225 45.100 0.058 0.000 0.816 328 G HN 0.895 nan 8.290 nan 0.000 0.669 329 G N -1.420 107.399 108.800 0.033 0.000 2.880 329 G HA2 0.099 4.060 3.960 0.001 0.000 0.209 329 G HA3 0.099 4.060 3.960 0.001 0.000 0.209 329 G C 1.393 176.366 174.900 0.121 0.000 1.157 329 G CA 0.768 45.863 45.100 -0.009 0.000 0.779 329 G HN 0.441 nan 8.290 nan 0.000 0.539 330 Y N 2.104 122.433 120.300 0.049 0.000 2.109 330 Y HA -0.116 4.434 4.550 0.000 0.000 0.285 330 Y C 2.543 178.539 175.900 0.160 0.000 1.131 330 Y CA 1.851 60.029 58.100 0.130 0.000 1.121 330 Y CB -0.182 38.353 38.460 0.127 0.000 0.987 330 Y HN 0.128 nan 8.280 nan 0.000 0.495 331 N N 0.270 119.048 118.700 0.130 0.000 2.036 331 N HA -0.157 4.584 4.740 0.001 0.000 0.195 331 N C -0.261 175.197 175.510 -0.088 0.000 1.037 331 N CA 1.754 54.811 53.050 0.012 0.000 0.855 331 N CB -0.273 38.266 38.487 0.086 0.000 1.033 331 N HN 0.535 nan 8.380 nan 0.000 0.423 332 Q N -1.578 118.174 119.800 -0.081 0.000 2.377 332 Q HA 0.525 4.865 4.340 0.001 0.000 0.279 332 Q C -1.419 174.492 176.000 -0.149 0.000 1.049 332 Q CA -0.736 54.934 55.803 -0.222 0.000 0.825 332 Q CB 2.757 31.344 28.738 -0.253 0.000 1.401 332 Q HN 0.555 nan 8.270 nan 0.000 0.404 333 H N -1.394 117.433 119.070 -0.405 0.000 2.961 333 H HA 0.201 4.757 4.556 0.000 0.000 0.278 333 H C -1.826 173.288 175.328 -0.356 0.000 1.338 333 H CA -0.875 54.975 56.048 -0.330 0.000 1.373 333 H CB 0.859 30.498 29.762 -0.205 0.000 1.915 333 H HN 0.487 nan 8.280 nan 0.000 0.500 334 Q N 1.896 121.570 119.800 -0.210 0.000 2.230 334 Q HA 0.500 4.841 4.340 0.001 0.000 0.248 334 Q C -0.375 175.588 176.000 -0.061 0.000 0.915 334 Q CA -1.023 54.645 55.803 -0.225 0.000 0.900 334 Q CB 2.447 31.116 28.738 -0.114 0.000 1.229 334 Q HN 0.475 nan 8.270 nan 0.000 0.439 335 L N 0.602 121.767 121.223 -0.097 0.000 2.358 335 L HA 0.716 5.056 4.340 0.001 0.000 0.268 335 L C -0.321 176.570 176.870 0.036 0.000 1.032 335 L CA -1.015 53.836 54.840 0.018 0.000 0.805 335 L CB 1.446 43.526 42.059 0.035 0.000 1.253 335 L HN 0.616 nan 8.230 nan 0.000 0.452 336 A N 2.248 125.112 122.820 0.073 0.000 2.288 336 A HA 0.634 4.954 4.320 0.001 0.000 0.320 336 A C -0.578 177.054 177.584 0.080 0.000 1.217 336 A CA -0.463 51.611 52.037 0.061 0.000 0.840 336 A CB 0.492 19.524 19.000 0.053 0.000 1.179 336 A HN 0.635 nan 8.150 nan 0.000 0.504 337 L N 4.212 125.472 121.223 0.062 0.000 2.407 337 L HA 0.312 4.653 4.340 0.001 0.000 0.261 337 L C 0.841 177.741 176.870 0.050 0.000 1.108 337 L CA -0.374 54.511 54.840 0.075 0.000 0.995 337 L CB 0.425 42.515 42.059 0.053 0.000 1.349 337 L HN 0.779 nan 8.230 nan 0.000 0.423 338 R N 0.820 121.349 120.500 0.049 0.000 2.317 338 R HA 0.119 4.459 4.340 0.001 0.000 0.208 338 R C 0.139 176.453 176.300 0.025 0.000 0.914 338 R CA 0.080 56.197 56.100 0.028 0.000 1.060 338 R CB 0.448 30.762 30.300 0.023 0.000 1.015 338 R HN 0.548 nan 8.270 nan 0.000 0.498 339 S N -0.121 115.601 115.700 0.037 0.000 2.668 339 S HA 0.526 4.997 4.470 0.001 0.000 0.277 339 S C -0.400 174.230 174.600 0.051 0.000 1.170 339 S CA -0.811 57.409 58.200 0.034 0.000 0.994 339 S CB 1.548 64.764 63.200 0.026 0.000 1.051 339 S HN 0.038 nan 8.310 nan 0.000 0.484 340 I N 2.810 123.408 120.570 0.046 0.000 2.382 340 I HA 0.307 4.477 4.170 0.001 0.000 0.285 340 I C -0.249 175.914 176.117 0.076 0.000 1.007 340 I CA -0.503 60.836 61.300 0.065 0.000 1.142 340 I CB 1.511 39.538 38.000 0.044 0.000 1.289 340 I HN 0.642 nan 8.210 nan 0.000 0.453 341 E N 7.605 127.866 120.200 0.102 0.000 2.105 341 E HA 0.123 4.474 4.350 0.001 0.000 0.285 341 E C 0.102 176.813 176.600 0.184 0.000 1.055 341 E CA -0.206 56.267 56.400 0.121 0.000 0.843 341 E CB 0.986 30.752 29.700 0.110 0.000 1.067 341 E HN 0.602 nan 8.360 nan 0.000 0.398 342 K N 1.913 122.428 120.400 0.191 0.000 2.536 342 K HA 0.248 4.568 4.320 0.001 0.000 0.203 342 K C 0.942 177.761 176.600 0.365 0.000 1.063 342 K CA -0.006 56.450 56.287 0.283 0.000 1.063 342 K CB 0.569 33.174 32.500 0.175 0.000 0.843 342 K HN 0.511 nan 8.250 nan 0.000 0.521 343 G N 3.960 112.917 108.800 0.262 0.000 2.651 343 G HA2 -0.451 3.510 3.960 0.001 0.000 0.315 343 G HA3 -0.451 3.510 3.960 0.001 0.000 0.315 343 G C 0.477 175.465 174.900 0.148 0.000 1.258 343 G CA 0.951 46.179 45.100 0.214 0.000 1.002 343 G HN 0.616 nan 8.290 nan 0.000 0.551 344 R N 0.060 120.596 120.500 0.059 0.000 2.449 344 R HA 0.416 4.756 4.340 0.001 0.000 0.262 344 R C -0.357 175.844 176.300 -0.166 0.000 1.006 344 R CA -0.256 55.805 56.100 -0.064 0.000 1.104 344 R CB -0.150 30.080 30.300 -0.117 0.000 1.206 344 R HN 0.421 nan 8.270 nan 0.000 0.538 345 Y N 0.479 120.855 120.300 0.127 0.000 2.323 345 Y HA 0.176 4.726 4.550 0.000 0.000 0.331 345 Y C 0.823 176.769 175.900 0.077 0.000 1.092 345 Y CA -0.777 57.384 58.100 0.102 0.000 1.150 345 Y CB 1.572 40.052 38.460 0.032 0.000 1.200 345 Y HN -0.038 nan 8.280 nan 0.000 0.472 346 D N 1.494 122.048 120.400 0.257 0.000 2.084 346 D HA -0.072 4.569 4.640 0.001 0.000 0.194 346 D C -0.047 176.276 176.300 0.038 0.000 0.990 346 D CA 1.774 55.875 54.000 0.169 0.000 0.826 346 D CB 0.238 41.231 40.800 0.322 0.000 0.971 346 D HN 0.479 nan 8.370 nan 0.000 0.453 347 K N -1.098 119.306 120.400 0.006 0.000 2.444 347 K HA 0.687 5.007 4.320 0.001 0.000 0.252 347 K C -1.427 175.221 176.600 0.080 0.000 0.993 347 K CA -0.816 55.418 56.287 -0.089 0.000 0.847 347 K CB 3.632 35.914 32.500 -0.363 0.000 1.340 347 K HN -0.286 nan 8.250 nan 0.000 0.446 348 V N 2.472 122.423 119.914 0.062 0.000 2.932 348 V HA 0.594 4.715 4.120 0.001 0.000 0.307 348 V C -1.392 174.812 176.094 0.182 0.000 1.147 348 V CA -0.643 61.636 62.300 -0.034 0.000 0.951 348 V CB 1.969 33.659 31.823 -0.222 0.000 1.031 348 V HN 0.906 nan 8.190 nan 0.000 0.426 349 M N 5.347 125.028 119.600 0.136 0.000 2.603 349 M HA 0.749 5.229 4.480 0.001 0.000 0.275 349 M C -3.146 173.210 176.300 0.094 0.000 1.226 349 M CA -1.678 53.724 55.300 0.169 0.000 0.870 349 M CB 2.820 35.523 32.600 0.173 0.000 1.716 349 M HN 0.326 nan 8.290 nan 0.000 0.482 350 P HA 0.054 nan 4.420 nan 0.000 0.268 350 P C -1.667 175.769 177.300 0.227 0.000 1.205 350 P CA 0.479 63.679 63.100 0.167 0.000 0.771 350 P CB 0.193 31.954 31.700 0.102 0.000 0.858 351 Y N 1.831 122.175 120.300 0.074 0.000 2.532 351 Y HA 0.479 5.029 4.550 0.001 0.000 0.318 351 Y C -0.207 175.731 175.900 0.064 0.000 1.138 351 Y CA -0.131 57.965 58.100 -0.007 0.000 1.306 351 Y CB 0.696 39.103 38.460 -0.088 0.000 1.106 351 Y HN 0.812 nan 8.280 nan 0.000 0.588 352 G N 3.188 112.056 108.800 0.114 0.000 2.352 352 G HA2 0.159 4.120 3.960 0.001 0.000 0.305 352 G HA3 0.159 4.120 3.960 0.001 0.000 0.305 352 G C -2.817 172.130 174.900 0.079 0.000 1.537 352 G CA -0.700 44.419 45.100 0.032 0.000 0.959 352 G HN -0.050 nan 8.290 nan 0.000 0.668 353 P HA 0.078 nan 4.420 nan 0.000 0.218 353 P C 0.758 178.154 177.300 0.161 0.000 1.152 353 P CA 1.557 64.683 63.100 0.043 0.000 0.826 353 P CB 0.256 31.943 31.700 -0.023 0.000 0.790 354 S N -2.644 113.182 115.700 0.210 0.000 2.588 354 S HA 0.717 5.187 4.470 0.001 0.000 0.269 354 S C -0.378 174.373 174.600 0.251 0.000 1.157 354 S CA -0.410 57.946 58.200 0.260 0.000 0.824 354 S CB 1.698 65.059 63.200 0.268 0.000 1.126 354 S HN 0.269 nan 8.310 nan 0.000 0.464 355 G N -0.090 108.834 108.800 0.207 0.000 3.135 355 G HA2 0.796 4.756 3.960 0.001 0.000 0.278 355 G HA3 0.796 4.756 3.960 0.001 0.000 0.278 355 G C -1.011 173.967 174.900 0.130 0.000 1.302 355 G CA -0.679 44.508 45.100 0.146 0.000 0.880 355 G HN 1.452 nan 8.290 nan 0.000 0.574 356 I N -1.894 118.741 120.570 0.108 0.000 2.740 356 I HA 0.750 4.920 4.170 0.001 0.000 0.303 356 I C -0.541 175.646 176.117 0.116 0.000 1.044 356 I CA -1.155 60.220 61.300 0.125 0.000 1.064 356 I CB 2.505 40.576 38.000 0.120 0.000 1.249 356 I HN 0.594 nan 8.210 nan 0.000 0.433 357 K N 3.802 124.264 120.400 0.104 0.000 2.123 357 K HA 0.474 4.794 4.320 0.001 0.000 0.259 357 K C -1.080 175.597 176.600 0.129 0.000 0.960 357 K CA -0.632 55.703 56.287 0.081 0.000 0.872 357 K CB 2.046 34.560 32.500 0.024 0.000 1.079 357 K HN 0.806 nan 8.250 nan 0.000 0.440 358 Q N 1.715 121.606 119.800 0.152 0.000 2.771 358 Q HA 0.232 4.572 4.340 0.001 0.000 0.247 358 Q C -0.475 175.576 176.000 0.086 0.000 0.986 358 Q CA -0.390 55.499 55.803 0.143 0.000 0.713 358 Q CB 1.267 30.152 28.738 0.246 0.000 1.241 358 Q HN 1.011 nan 8.270 nan 0.000 0.488 359 G N 3.310 112.142 108.800 0.053 0.000 2.629 359 G HA2 -0.214 3.747 3.960 0.001 0.000 0.332 359 G HA3 -0.214 3.747 3.960 0.001 0.000 0.332 359 G C -0.418 174.495 174.900 0.022 0.000 0.255 359 G CA 0.598 45.717 45.100 0.031 0.000 1.157 359 G HN 0.615 nan 8.290 nan 0.000 0.437 360 D N 0.820 121.221 120.400 0.001 0.000 2.621 360 D HA 0.222 4.862 4.640 0.001 0.000 0.274 360 D C -0.014 176.250 176.300 -0.060 0.000 1.215 360 D CA -0.130 53.859 54.000 -0.019 0.000 0.810 360 D CB 0.796 41.582 40.800 -0.023 0.000 1.248 360 D HN 0.174 nan 8.370 nan 0.000 0.517 361 T N 1.057 115.581 114.554 -0.050 0.000 2.859 361 T HA 0.546 4.896 4.350 0.001 0.000 0.281 361 T C 0.462 175.045 174.700 -0.196 0.000 1.005 361 T CA -0.456 61.555 62.100 -0.149 0.000 1.025 361 T CB 1.397 70.171 68.868 -0.157 0.000 0.977 361 T HN 0.052 nan 8.240 nan 0.000 0.458 362 L N 2.924 123.989 121.223 -0.263 0.000 2.322 362 L HA 0.564 4.904 4.340 0.001 0.000 0.279 362 L C -1.118 175.498 176.870 -0.424 0.000 1.036 362 L CA -0.986 53.695 54.840 -0.265 0.000 0.807 362 L CB 0.748 42.680 42.059 -0.213 0.000 1.226 362 L HN 0.635 nan 8.230 nan 0.000 0.433 363 Y N 1.787 121.982 120.300 -0.175 0.000 2.326 363 Y HA 0.480 5.030 4.550 0.000 0.000 0.329 363 Y C -0.558 175.267 175.900 -0.124 0.000 0.973 363 Y CA -0.426 57.652 58.100 -0.036 0.000 1.162 363 Y CB 1.437 39.914 38.460 0.029 0.000 1.147 363 Y HN 0.277 nan 8.280 nan 0.000 0.456 364 F N 5.065 125.179 119.950 0.273 0.000 2.443 364 F HA 0.496 5.023 4.527 0.001 0.000 0.335 364 F C -2.092 173.877 175.800 0.282 0.000 1.104 364 F CA -2.822 55.327 58.000 0.248 0.000 1.013 364 F CB 1.352 40.467 39.000 0.191 0.000 1.136 364 F HN 0.271 nan 8.300 nan 0.000 0.470 365 P HA 0.224 nan 4.420 nan 0.000 0.264 365 P C -0.960 176.575 177.300 0.390 0.000 1.193 365 P CA 0.262 63.590 63.100 0.379 0.000 0.763 365 P CB 1.053 32.907 31.700 0.256 0.000 0.810 366 A N 2.939 126.002 122.820 0.405 0.000 2.588 366 A HA 0.750 5.071 4.320 0.001 0.000 0.290 366 A C -1.481 176.315 177.584 0.353 0.000 1.136 366 A CA -0.657 51.604 52.037 0.374 0.000 0.681 366 A CB 1.844 21.097 19.000 0.422 0.000 1.282 366 A HN 0.417 nan 8.150 nan 0.000 0.421 367 V N -0.659 119.336 119.914 0.135 0.000 2.971 367 V HA 0.798 4.918 4.120 0.001 0.000 0.309 367 V C -0.015 175.752 176.094 -0.546 0.000 1.130 367 V CA 0.399 62.641 62.300 -0.098 0.000 0.964 367 V CB 2.177 33.879 31.823 -0.201 0.000 1.029 367 V HN 1.799 nan 8.190 nan 0.000 0.427 368 G N 3.799 112.155 108.800 -0.739 0.000 2.452 368 G HA2 0.663 4.623 3.960 0.001 0.000 0.324 368 G HA3 0.663 4.623 3.960 0.001 0.000 0.324 368 G C -1.366 173.222 174.900 -0.521 0.000 1.214 368 G CA -0.498 44.003 45.100 -0.998 0.000 0.947 368 G HN 0.534 nan 8.290 nan 0.000 0.478 369 F N 1.784 121.604 119.950 -0.217 0.000 2.313 369 F HA 0.345 4.872 4.527 0.001 0.000 0.369 369 F C 0.156 176.069 175.800 0.188 0.000 1.109 369 F CA -0.769 57.129 58.000 -0.170 0.000 1.132 369 F CB 1.676 40.280 39.000 -0.661 0.000 1.291 369 F HN 0.221 nan 8.300 nan 0.000 0.496 370 L N 4.769 126.267 121.223 0.458 0.000 2.289 370 L HA 0.527 4.867 4.340 0.001 0.000 0.285 370 L C -0.309 176.777 176.870 0.360 0.000 1.049 370 L CA -0.565 54.498 54.840 0.371 0.000 0.804 370 L CB 1.183 43.362 42.059 0.200 0.000 1.195 370 L HN 0.281 nan 8.230 nan 0.000 0.428 371 V N 6.474 126.531 119.914 0.238 0.000 2.584 371 V HA -0.070 4.051 4.120 0.001 0.000 0.303 371 V C 1.804 177.843 176.094 -0.091 0.000 1.035 371 V CA 0.553 62.803 62.300 -0.084 0.000 1.172 371 V CB 0.006 31.754 31.823 -0.125 0.000 0.896 371 V HN 0.937 nan 8.190 nan 0.000 0.486 372 R N 3.642 124.018 120.500 -0.206 0.000 2.105 372 R HA -0.140 4.200 4.340 0.001 0.000 0.239 372 R C 1.776 178.080 176.300 0.007 0.000 1.135 372 R CA 1.860 57.918 56.100 -0.071 0.000 0.967 372 R CB -0.238 29.998 30.300 -0.106 0.000 0.861 372 R HN 0.909 nan 8.270 nan 0.000 0.442 373 T N -1.667 112.847 114.554 -0.067 0.000 3.500 373 T HA 0.136 4.486 4.350 0.001 0.000 0.244 373 T C 0.287 174.992 174.700 0.009 0.000 0.962 373 T CA -0.078 62.011 62.100 -0.019 0.000 0.932 373 T CB 0.329 69.166 68.868 -0.051 0.000 1.096 373 T HN 0.179 nan 8.240 nan 0.000 0.617 374 E N -0.035 120.198 120.200 0.056 0.000 2.712 374 E HA 0.208 4.559 4.350 0.001 0.000 0.221 374 E C -0.744 175.944 176.600 0.147 0.000 0.943 374 E CA -0.419 56.019 56.400 0.063 0.000 1.259 374 E CB 0.342 30.056 29.700 0.024 0.000 1.167 374 E HN 0.551 nan 8.360 nan 0.000 0.569 375 F N 2.879 122.836 119.950 0.011 0.000 2.434 375 F HA 0.252 4.779 4.527 0.000 0.000 0.358 375 F C 0.250 176.099 175.800 0.082 0.000 1.136 375 F CA -0.632 57.400 58.000 0.052 0.000 1.157 375 F CB 0.275 39.311 39.000 0.061 0.000 1.167 375 F HN -0.375 nan 8.300 nan 0.000 0.539 376 K N 7.042 127.324 120.400 -0.197 0.000 2.250 376 K HA 0.136 4.456 4.320 0.001 0.000 0.285 376 K C -1.523 174.817 176.600 -0.432 0.000 1.097 376 K CA -0.180 55.966 56.287 -0.236 0.000 0.913 376 K CB 0.469 32.905 32.500 -0.107 0.000 1.179 376 K HN 0.602 nan 8.250 nan 0.000 0.462 377 Y N 2.407 122.375 120.300 -0.553 0.000 2.373 377 Y HA 0.198 4.748 4.550 0.000 0.000 0.336 377 Y C -0.717 175.058 175.900 -0.209 0.000 0.979 377 Y CA -1.127 56.687 58.100 -0.477 0.000 1.080 377 Y CB 1.257 39.337 38.460 -0.632 0.000 1.190 377 Y HN 0.434 nan 8.280 nan 0.000 0.446 378 N N 4.928 123.216 118.700 -0.687 0.000 2.439 378 N HA 0.033 4.774 4.740 0.001 0.000 0.243 378 N C 0.085 175.293 175.510 -0.504 0.000 1.088 378 N CA 0.240 53.019 53.050 -0.451 0.000 0.940 378 N CB 0.812 39.095 38.487 -0.339 0.000 1.180 378 N HN 0.858 nan 8.380 nan 0.000 0.505 379 D N 0.644 120.951 120.400 -0.156 0.000 2.280 379 D HA -0.161 4.479 4.640 0.001 0.000 0.206 379 D C 1.052 177.330 176.300 -0.036 0.000 0.988 379 D CA 1.224 55.239 54.000 0.026 0.000 0.886 379 D CB 0.049 40.895 40.800 0.077 0.000 0.914 379 D HN 0.546 nan 8.370 nan 0.000 0.473 380 S N -0.432 115.209 115.700 -0.099 0.000 2.871 380 S HA 0.132 4.602 4.470 0.001 0.000 0.254 380 S C 0.471 175.010 174.600 -0.103 0.000 1.088 380 S CA -0.473 57.681 58.200 -0.075 0.000 1.166 380 S CB -0.303 62.859 63.200 -0.064 0.000 0.826 380 S HN 0.028 nan 8.310 nan 0.000 0.471 381 N N -0.101 118.518 118.700 -0.135 0.000 2.184 381 N HA 0.211 4.951 4.740 0.001 0.000 0.234 381 N C -0.981 174.554 175.510 0.042 0.000 1.282 381 N CA -0.340 52.652 53.050 -0.098 0.000 0.877 381 N CB 0.846 39.190 38.487 -0.238 0.000 1.184 381 N HN 0.474 nan 8.380 nan 0.000 0.510 382 c N 2.846 121.484 118.600 0.063 0.000 2.225 382 c HA 0.453 5.023 4.570 0.001 0.000 0.328 382 c C -2.260 171.823 174.090 -0.012 0.000 1.187 382 c CA -2.054 54.323 56.329 0.081 0.000 1.665 382 c CB -0.448 42.119 42.510 0.094 0.000 2.253 382 c HN 0.196 nan 8.230 nan 0.000 0.497 383 P HA 0.093 nan 4.420 nan 0.000 0.258 383 P C 0.167 177.416 177.300 -0.085 0.000 1.214 383 P CA 0.483 63.562 63.100 -0.035 0.000 0.872 383 P CB 0.110 31.811 31.700 0.001 0.000 0.890 384 I N 0.813 121.351 120.570 -0.054 0.000 4.181 384 I HA 0.011 4.182 4.170 0.001 0.000 0.331 384 I C 0.548 176.649 176.117 -0.026 0.000 1.312 384 I CA 0.472 61.740 61.300 -0.053 0.000 1.146 384 I CB -0.559 37.417 38.000 -0.039 0.000 1.074 384 I HN 0.109 nan 8.210 nan 0.000 0.402 385 T N 3.723 118.267 114.554 -0.016 0.000 2.765 385 T HA -0.096 4.254 4.350 0.001 0.000 0.275 385 T C 0.727 175.425 174.700 -0.003 0.000 1.007 385 T CA 0.047 62.143 62.100 -0.006 0.000 1.175 385 T CB -0.078 68.789 68.868 -0.001 0.000 0.993 385 T HN 0.085 nan 8.240 nan 0.000 0.510 386 K N 1.217 121.616 120.400 -0.001 0.000 3.602 386 K HA -0.171 4.149 4.320 0.001 0.000 0.274 386 K C -0.676 175.927 176.600 0.004 0.000 0.864 386 K CA 0.239 56.527 56.287 0.003 0.000 0.682 386 K CB -1.580 30.923 32.500 0.004 0.000 1.576 386 K HN 0.787 nan 8.250 nan 0.000 0.447 387 c N 1.951 120.551 118.600 0.001 0.000 2.521 387 c HA 0.192 4.763 4.570 0.001 0.000 0.291 387 c C 0.537 174.640 174.090 0.023 0.000 1.074 387 c CA -0.875 55.456 56.329 0.002 0.000 1.495 387 c CB 0.714 43.205 42.510 -0.032 0.000 1.862 387 c HN 0.478 nan 8.230 nan 0.000 0.418 388 Q N 1.043 120.865 119.800 0.038 0.000 2.300 388 Q HA 0.103 4.443 4.340 0.001 0.000 0.280 388 Q C 0.268 176.357 176.000 0.148 0.000 1.033 388 Q CA 0.689 56.529 55.803 0.061 0.000 0.903 388 Q CB 0.018 28.783 28.738 0.045 0.000 1.195 388 Q HN 0.749 nan 8.270 nan 0.000 0.386 389 Y N 1.686 121.974 120.300 -0.019 0.000 3.027 389 Y HA -0.307 4.243 4.550 0.000 0.000 0.195 389 Y C -0.915 174.966 175.900 -0.032 0.000 1.381 389 Y CA 0.051 58.140 58.100 -0.020 0.000 1.015 389 Y CB -0.907 37.547 38.460 -0.011 0.000 1.329 389 Y HN 0.485 nan 8.280 nan 0.000 0.462 390 S N 2.837 118.614 115.700 0.130 0.000 2.539 390 S HA 0.271 4.741 4.470 0.001 0.000 0.235 390 S C -0.553 174.043 174.600 -0.007 0.000 1.326 390 S CA -0.995 57.199 58.200 -0.009 0.000 1.183 390 S CB 0.879 64.039 63.200 -0.067 0.000 1.073 390 S HN 0.234 nan 8.310 nan 0.000 0.480 391 K N 3.311 123.708 120.400 -0.005 0.000 2.382 391 K HA 0.147 4.467 4.320 0.001 0.000 0.275 391 K C -1.666 174.918 176.600 -0.027 0.000 1.009 391 K CA -1.609 54.682 56.287 0.008 0.000 0.970 391 K CB 0.335 32.845 32.500 0.017 0.000 0.934 391 K HN 0.231 nan 8.250 nan 0.000 0.479 392 P HA -0.218 nan 4.420 nan 0.000 0.228 392 P C 0.560 177.883 177.300 0.039 0.000 1.151 392 P CA 1.289 64.391 63.100 0.004 0.000 0.770 392 P CB 0.124 31.834 31.700 0.016 0.000 0.786 393 E N -0.186 120.031 120.200 0.029 0.000 2.208 393 E HA -0.157 4.194 4.350 0.001 0.000 0.193 393 E C 1.546 178.158 176.600 0.021 0.000 0.988 393 E CA 0.481 56.909 56.400 0.047 0.000 0.828 393 E CB -0.915 28.806 29.700 0.034 0.000 0.763 393 E HN 0.074 nan 8.360 nan 0.000 0.478 394 N N 1.219 119.899 118.700 -0.033 0.000 2.132 394 N HA -0.167 4.574 4.740 0.001 0.000 0.191 394 N C 1.618 177.092 175.510 -0.060 0.000 1.015 394 N CA 1.604 54.610 53.050 -0.073 0.000 0.864 394 N CB -0.808 37.581 38.487 -0.164 0.000 1.006 394 N HN 0.346 nan 8.380 nan 0.000 0.430 395 c N 0.083 118.642 118.600 -0.068 0.000 2.437 395 c HA 0.063 4.634 4.570 0.001 0.000 0.283 395 c C 2.519 176.517 174.090 -0.154 0.000 1.424 395 c CA 0.009 56.337 56.329 -0.001 0.000 1.782 395 c CB -0.972 41.601 42.510 0.105 0.000 1.833 395 c HN 0.450 nan 8.230 nan 0.000 0.532 396 R N 0.297 120.716 120.500 -0.135 0.000 2.146 396 R HA 0.170 4.510 4.340 0.001 0.000 0.206 396 R C 1.939 178.258 176.300 0.032 0.000 1.049 396 R CA 0.448 56.483 56.100 -0.107 0.000 1.029 396 R CB -0.088 30.233 30.300 0.034 0.000 0.949 396 R HN 0.411 nan 8.270 nan 0.000 0.471 397 L N 0.257 121.500 121.223 0.033 0.000 2.141 397 L HA 0.004 4.344 4.340 0.001 0.000 0.209 397 L C 1.751 178.645 176.870 0.041 0.000 1.094 397 L CA 0.908 55.770 54.840 0.036 0.000 0.763 397 L CB -0.150 41.928 42.059 0.031 0.000 0.908 397 L HN 0.113 nan 8.230 nan 0.000 0.437 398 S N -0.546 115.200 115.700 0.078 0.000 2.650 398 S HA 0.103 4.573 4.470 0.001 0.000 0.219 398 S C 1.632 176.279 174.600 0.078 0.000 0.960 398 S CA 0.340 58.620 58.200 0.132 0.000 0.925 398 S CB 0.030 63.407 63.200 0.294 0.000 0.775 398 S HN 0.249 nan 8.310 nan 0.000 0.525 399 M N 0.943 120.538 119.600 -0.008 0.000 2.561 399 M HA 0.229 4.709 4.480 0.001 0.000 0.238 399 M C 1.015 177.222 176.300 -0.155 0.000 1.131 399 M CA 0.145 55.378 55.300 -0.111 0.000 1.046 399 M CB -0.591 31.844 32.600 -0.274 0.000 1.532 399 M HN 0.213 nan 8.290 nan 0.000 0.497 400 G N 0.027 108.759 108.800 -0.113 0.000 2.569 400 G HA2 0.540 4.500 3.960 0.001 0.000 0.300 400 G HA3 0.540 4.500 3.960 0.001 0.000 0.300 400 G C 0.639 175.410 174.900 -0.216 0.000 1.269 400 G CA -0.710 44.299 45.100 -0.150 0.000 0.959 400 G HN 0.342 nan 8.290 nan 0.000 0.478 401 I N -2.462 117.872 120.570 -0.393 0.000 2.916 401 I HA 0.300 4.470 4.170 0.001 0.000 0.267 401 I C 0.792 176.754 176.117 -0.259 0.000 1.263 401 I CA 0.626 61.504 61.300 -0.704 0.000 1.471 401 I CB 0.017 37.316 38.000 -1.169 0.000 1.089 401 I HN 0.148 nan 8.210 nan 0.000 0.468 402 R N 0.324 120.748 120.500 -0.127 0.000 2.626 402 R HA 0.341 4.682 4.340 0.001 0.000 0.274 402 R C -2.248 174.046 176.300 -0.009 0.000 1.031 402 R CA -1.530 54.553 56.100 -0.028 0.000 0.898 402 R CB 2.013 32.302 30.300 -0.018 0.000 1.222 402 R HN -0.244 nan 8.270 nan 0.000 0.455 403 P HA -0.127 nan 4.420 nan 0.000 0.223 403 P C 0.028 177.337 177.300 0.014 0.000 1.144 403 P CA 1.154 64.265 63.100 0.018 0.000 0.783 403 P CB 0.164 31.877 31.700 0.022 0.000 0.771 404 N N -2.049 116.659 118.700 0.013 0.000 2.235 404 N HA 0.032 4.773 4.740 0.001 0.000 0.231 404 N C -0.157 175.363 175.510 0.016 0.000 1.177 404 N CA -0.080 52.979 53.050 0.015 0.000 0.874 404 N CB 0.025 38.525 38.487 0.021 0.000 1.097 404 N HN 0.010 nan 8.380 nan 0.000 0.518 405 S N 0.259 115.964 115.700 0.009 0.000 2.558 405 S HA -0.111 4.360 4.470 0.001 0.000 0.287 405 S C 1.078 175.694 174.600 0.028 0.000 1.321 405 S CA -0.271 57.944 58.200 0.025 0.000 1.048 405 S CB 0.810 64.010 63.200 -0.000 0.000 0.844 405 S HN 0.323 nan 8.310 nan 0.000 0.512 406 H N 2.268 121.304 119.070 -0.057 0.000 2.428 406 H HA 0.069 4.625 4.556 0.001 0.000 0.296 406 H C -0.409 174.767 175.328 -0.254 0.000 1.062 406 H CA 1.028 56.966 56.048 -0.184 0.000 1.350 406 H CB 0.061 29.651 29.762 -0.287 0.000 1.403 406 H HN 0.765 nan 8.280 nan 0.000 0.533 407 Y N -0.198 120.154 120.300 0.087 0.000 2.549 407 Y HA 0.282 4.832 4.550 0.001 0.000 0.339 407 Y C 0.157 176.031 175.900 -0.043 0.000 1.053 407 Y CA -1.382 56.754 58.100 0.059 0.000 1.105 407 Y CB 1.411 40.013 38.460 0.236 0.000 1.258 407 Y HN -0.039 nan 8.280 nan 0.000 0.478 408 I N -0.224 120.397 120.570 0.083 0.000 2.750 408 I HA 0.626 4.796 4.170 0.001 0.000 0.308 408 I C -1.519 174.503 176.117 -0.159 0.000 1.016 408 I CA -1.056 60.159 61.300 -0.141 0.000 1.098 408 I CB 1.407 39.148 38.000 -0.430 0.000 1.279 408 I HN 0.357 nan 8.210 nan 0.000 0.454 409 L N 3.427 124.505 121.223 -0.240 0.000 2.322 409 L HA 0.712 5.052 4.340 0.001 0.000 0.281 409 L C -0.337 176.426 176.870 -0.178 0.000 1.014 409 L CA -0.699 53.966 54.840 -0.291 0.000 0.815 409 L CB 1.612 43.486 42.059 -0.309 0.000 1.247 409 L HN 0.651 nan 8.230 nan 0.000 0.421 410 R N 1.742 122.160 120.500 -0.138 0.000 2.473 410 R HA 0.405 4.745 4.340 0.001 0.000 0.303 410 R C -0.738 175.615 176.300 0.088 0.000 1.002 410 R CA -0.170 55.944 56.100 0.023 0.000 0.884 410 R CB 1.624 32.024 30.300 0.167 0.000 1.173 410 R HN 0.643 nan 8.270 nan 0.000 0.464 411 S N 1.345 117.128 115.700 0.139 0.000 2.596 411 S HA 0.744 5.214 4.470 0.001 0.000 0.260 411 S C 0.274 175.028 174.600 0.256 0.000 1.336 411 S CA 0.632 58.973 58.200 0.235 0.000 0.993 411 S CB 1.115 64.474 63.200 0.266 0.000 0.923 411 S HN 0.865 nan 8.310 nan 0.000 0.567 412 G N -0.504 108.476 108.800 0.300 0.000 2.360 412 G HA2 0.399 4.359 3.960 0.001 0.000 0.276 412 G HA3 0.399 4.359 3.960 0.001 0.000 0.276 412 G C -2.171 172.872 174.900 0.237 0.000 1.256 412 G CA -0.880 44.272 45.100 0.087 0.000 0.890 412 G HN 0.607 nan 8.290 nan 0.000 0.486 413 L N -0.288 120.993 121.223 0.097 0.000 2.333 413 L HA 0.715 5.055 4.340 0.001 0.000 0.263 413 L C -0.718 176.350 176.870 0.330 0.000 1.014 413 L CA -0.871 54.143 54.840 0.290 0.000 0.820 413 L CB 2.403 44.647 42.059 0.309 0.000 1.352 413 L HN 0.384 nan 8.230 nan 0.000 0.421 414 L N 2.263 123.742 121.223 0.426 0.000 2.298 414 L HA 0.439 4.779 4.340 0.001 0.000 0.284 414 L C -0.207 176.859 176.870 0.326 0.000 1.013 414 L CA -0.326 54.750 54.840 0.394 0.000 0.824 414 L CB 1.578 43.862 42.059 0.375 0.000 1.221 414 L HN 0.491 nan 8.230 nan 0.000 0.418 415 K N 3.140 123.647 120.400 0.179 0.000 2.205 415 K HA 0.272 4.592 4.320 0.001 0.000 0.279 415 K C -1.614 175.029 176.600 0.072 0.000 1.027 415 K CA -0.389 55.857 56.287 -0.068 0.000 0.932 415 K CB 0.935 33.371 32.500 -0.106 0.000 1.032 415 K HN 0.447 nan 8.250 nan 0.000 0.466 416 Y N 4.266 124.469 120.300 -0.162 0.000 2.344 416 Y HA 0.212 4.762 4.550 0.000 0.000 0.328 416 Y C -1.145 174.662 175.900 -0.155 0.000 1.067 416 Y CA -1.015 57.039 58.100 -0.076 0.000 1.247 416 Y CB 0.849 39.341 38.460 0.053 0.000 1.113 416 Y HN 0.594 nan 8.280 nan 0.000 0.465 417 N N 6.504 124.972 118.700 -0.387 0.000 2.415 417 N HA 0.137 4.878 4.740 0.001 0.000 0.246 417 N C 0.737 175.999 175.510 -0.414 0.000 1.078 417 N CA 0.266 53.126 53.050 -0.317 0.000 0.942 417 N CB 0.873 39.233 38.487 -0.212 0.000 1.140 417 N HN 0.996 nan 8.380 nan 0.000 0.501 418 L N 1.378 122.424 121.223 -0.295 0.000 2.353 418 L HA -0.062 4.278 4.340 0.001 0.000 0.220 418 L C 1.175 177.951 176.870 -0.157 0.000 1.133 418 L CA 0.782 55.486 54.840 -0.227 0.000 0.798 418 L CB -0.083 41.904 42.059 -0.121 0.000 0.922 418 L HN 0.383 nan 8.230 nan 0.000 0.445 419 S N -0.390 115.227 115.700 -0.138 0.000 2.912 419 S HA 0.119 4.589 4.470 0.001 0.000 0.184 419 S C -0.435 174.107 174.600 -0.097 0.000 1.390 419 S CA -0.470 57.677 58.200 -0.087 0.000 1.088 419 S CB -0.369 62.797 63.200 -0.057 0.000 1.284 419 S HN 0.242 nan 8.310 nan 0.000 0.502 420 D N 1.312 121.641 120.400 -0.118 0.000 2.468 420 D HA 0.502 5.143 4.640 0.001 0.000 0.272 420 D C 1.079 177.331 176.300 -0.079 0.000 1.221 420 D CA 0.527 54.462 54.000 -0.107 0.000 0.860 420 D CB -0.029 40.677 40.800 -0.157 0.000 1.190 420 D HN 0.473 nan 8.370 nan 0.000 0.509 421 G N 2.451 111.221 108.800 -0.051 0.000 2.698 421 G HA2 -0.398 3.562 3.960 0.001 0.000 0.337 421 G HA3 -0.398 3.562 3.960 0.001 0.000 0.337 421 G C 0.859 175.742 174.900 -0.029 0.000 1.196 421 G CA 0.845 45.925 45.100 -0.033 0.000 0.965 421 G HN 0.508 nan 8.290 nan 0.000 0.550 422 E N -0.111 120.075 120.200 -0.024 0.000 2.633 422 E HA 0.101 4.451 4.350 0.001 0.000 0.222 422 E C 0.340 176.939 176.600 -0.002 0.000 0.899 422 E CA 0.230 56.624 56.400 -0.009 0.000 1.292 422 E CB 0.611 30.310 29.700 -0.002 0.000 1.257 422 E HN 0.315 nan 8.360 nan 0.000 0.626 423 N N 2.106 120.797 118.700 -0.015 0.000 2.918 423 N HA 0.140 4.880 4.740 0.001 0.000 0.270 423 N C -2.754 172.730 175.510 -0.044 0.000 1.536 423 N CA -1.807 51.241 53.050 -0.003 0.000 0.877 423 N CB 0.758 39.249 38.487 0.008 0.000 1.190 423 N HN -0.172 nan 8.380 nan 0.000 0.492 424 P HA -0.006 nan 4.420 nan 0.000 0.264 424 P C -0.384 176.816 177.300 -0.167 0.000 1.193 424 P CA 0.372 63.308 63.100 -0.274 0.000 0.763 424 P CB 0.885 32.178 31.700 -0.677 0.000 0.810 425 K N 1.333 121.670 120.400 -0.106 0.000 2.233 425 K HA 0.358 4.678 4.320 0.001 0.000 0.239 425 K C 0.126 176.767 176.600 0.069 0.000 1.064 425 K CA -0.636 55.653 56.287 0.003 0.000 0.884 425 K CB 0.223 32.728 32.500 0.007 0.000 1.166 425 K HN 0.313 nan 8.250 nan 0.000 0.512 426 V N -1.741 118.256 119.914 0.138 0.000 2.531 426 V HA 0.446 4.566 4.120 0.001 0.000 0.301 426 V C -0.614 175.574 176.094 0.156 0.000 1.034 426 V CA -1.088 61.328 62.300 0.194 0.000 0.865 426 V CB 1.544 33.499 31.823 0.219 0.000 0.995 426 V HN 0.362 nan 8.190 nan 0.000 0.424 427 V N 5.181 125.188 119.914 0.155 0.000 2.417 427 V HA 0.455 4.575 4.120 0.001 0.000 0.291 427 V C -0.356 175.882 176.094 0.240 0.000 1.024 427 V CA -0.389 62.012 62.300 0.167 0.000 0.861 427 V CB 1.574 33.462 31.823 0.108 0.000 0.985 427 V HN 0.825 nan 8.190 nan 0.000 0.436 428 F N 6.413 126.427 119.950 0.106 0.000 2.427 428 F HA 0.597 5.124 4.527 0.001 0.000 0.352 428 F C -0.077 175.787 175.800 0.106 0.000 1.100 428 F CA -0.736 57.322 58.000 0.097 0.000 1.191 428 F CB 0.538 39.572 39.000 0.056 0.000 1.128 428 F HN 0.334 nan 8.300 nan 0.000 0.533 429 I N 6.082 126.285 120.570 -0.612 0.000 2.406 429 I HA 0.248 4.418 4.170 0.001 0.000 0.290 429 I C -0.564 174.969 176.117 -0.973 0.000 0.999 429 I CA -0.786 60.186 61.300 -0.547 0.000 1.124 429 I CB 1.687 39.575 38.000 -0.186 0.000 1.289 429 I HN 0.600 nan 8.210 nan 0.000 0.441 430 E N 6.853 126.653 120.200 -0.666 0.000 2.313 430 E HA 0.443 4.793 4.350 0.001 0.000 0.272 430 E C -0.532 175.957 176.600 -0.186 0.000 1.038 430 E CA -0.726 55.418 56.400 -0.426 0.000 0.863 430 E CB 2.427 32.129 29.700 0.002 0.000 1.060 430 E HN 0.548 nan 8.360 nan 0.000 0.402 431 I N 2.549 123.061 120.570 -0.096 0.000 2.588 431 I HA -0.011 4.159 4.170 0.001 0.000 0.283 431 I C 0.590 176.714 176.117 0.012 0.000 1.119 431 I CA -0.036 61.212 61.300 -0.086 0.000 1.419 431 I CB 1.002 38.971 38.000 -0.051 0.000 1.394 431 I HN 0.813 nan 8.210 nan 0.000 0.562 432 S N 4.366 120.057 115.700 -0.016 0.000 2.572 432 S HA -0.064 4.406 4.470 0.001 0.000 0.267 432 S C 0.785 175.461 174.600 0.128 0.000 1.361 432 S CA 0.173 58.398 58.200 0.041 0.000 1.009 432 S CB 0.739 63.936 63.200 -0.004 0.000 0.888 432 S HN 0.753 nan 8.310 nan 0.000 0.553 433 D N 0.429 120.912 120.400 0.139 0.000 2.319 433 D HA 0.006 4.647 4.640 0.001 0.000 0.230 433 D C 0.008 176.424 176.300 0.193 0.000 1.094 433 D CA 0.045 54.156 54.000 0.185 0.000 0.856 433 D CB -0.316 40.591 40.800 0.178 0.000 0.915 433 D HN 0.494 nan 8.370 nan 0.000 0.517 434 Q N 1.416 121.341 119.800 0.208 0.000 2.271 434 Q HA 0.045 4.385 4.340 0.001 0.000 0.273 434 Q C 0.252 176.424 176.000 0.286 0.000 1.051 434 Q CA 0.057 56.008 55.803 0.247 0.000 0.901 434 Q CB 0.855 29.749 28.738 0.261 0.000 1.174 434 Q HN 0.376 nan 8.270 nan 0.000 0.385 435 R N 1.297 121.888 120.500 0.152 0.000 3.264 435 R HA -0.223 4.118 4.340 0.001 0.000 0.251 435 R C -0.806 175.439 176.300 -0.092 0.000 0.971 435 R CA -0.132 55.956 56.100 -0.020 0.000 0.658 435 R CB -1.193 28.962 30.300 -0.241 0.000 1.095 435 R HN 0.543 nan 8.270 nan 0.000 0.443 436 L N 0.781 122.052 121.223 0.081 0.000 2.453 436 L HA 0.288 4.628 4.340 0.001 0.000 0.272 436 L C -0.154 176.705 176.870 -0.018 0.000 1.182 436 L CA 1.105 56.001 54.840 0.094 0.000 0.858 436 L CB 1.585 43.788 42.059 0.241 0.000 1.120 436 L HN 0.290 nan 8.230 nan 0.000 0.474 437 S N 4.007 119.659 115.700 -0.080 0.000 2.564 437 S HA 0.477 4.948 4.470 0.001 0.000 0.274 437 S C -0.624 173.936 174.600 -0.067 0.000 1.124 437 S CA -0.767 57.337 58.200 -0.160 0.000 0.869 437 S CB 1.378 64.383 63.200 -0.324 0.000 1.105 437 S HN 0.729 nan 8.310 nan 0.000 0.472 438 I N 2.901 123.445 120.570 -0.043 0.000 2.906 438 I HA 0.098 4.268 4.170 0.001 0.000 0.302 438 I C 1.067 177.189 176.117 0.007 0.000 1.220 438 I CA 0.407 61.702 61.300 -0.008 0.000 1.441 438 I CB 0.125 38.164 38.000 0.064 0.000 1.336 438 I HN 0.742 nan 8.210 nan 0.000 0.565 439 G N 5.741 114.541 108.800 0.001 0.000 2.287 439 G HA2 0.298 4.258 3.960 0.001 0.000 0.235 439 G HA3 0.298 4.258 3.960 0.001 0.000 0.235 439 G C -0.357 174.610 174.900 0.112 0.000 1.258 439 G CA 0.323 45.452 45.100 0.048 0.000 0.884 439 G HN 0.928 nan 8.290 nan 0.000 0.518 440 S N 2.016 117.703 115.700 -0.021 0.000 2.656 440 S HA 0.703 5.173 4.470 0.001 0.000 0.273 440 S C -3.326 170.790 174.600 -0.807 0.000 1.168 440 S CA -1.539 56.407 58.200 -0.424 0.000 0.817 440 S CB 2.085 64.882 63.200 -0.671 0.000 1.146 440 S HN 0.360 nan 8.310 nan 0.000 0.475 441 P HA 0.366 nan 4.420 nan 0.000 0.264 441 P C -0.660 176.535 177.300 -0.176 0.000 1.193 441 P CA 0.404 63.047 63.100 -0.762 0.000 0.763 441 P CB 0.521 31.942 31.700 -0.466 0.000 0.810 442 S N 2.108 117.785 115.700 -0.038 0.000 2.811 442 S HA 0.716 5.186 4.470 0.001 0.000 0.311 442 S C -0.787 173.867 174.600 0.091 0.000 1.152 442 S CA -0.735 57.460 58.200 -0.009 0.000 0.864 442 S CB 1.996 65.094 63.200 -0.169 0.000 1.226 442 S HN 0.374 nan 8.310 nan 0.000 0.541 443 K N 0.791 121.127 120.400 -0.107 0.000 2.542 443 K HA 0.612 4.932 4.320 0.001 0.000 0.259 443 K C -2.145 174.407 176.600 -0.079 0.000 0.932 443 K CA -0.498 55.840 56.287 0.084 0.000 0.820 443 K CB 1.823 34.524 32.500 0.334 0.000 1.345 443 K HN 0.654 nan 8.250 nan 0.000 0.432 444 I N 4.593 125.236 120.570 0.121 0.000 2.498 444 I HA 0.559 4.729 4.170 0.001 0.000 0.290 444 I C -1.702 174.566 176.117 0.251 0.000 1.032 444 I CA -0.598 60.794 61.300 0.155 0.000 1.073 444 I CB 1.143 39.288 38.000 0.241 0.000 1.251 444 I HN 0.731 nan 8.210 nan 0.000 0.426 445 Y N 3.915 124.253 120.300 0.063 0.000 2.625 445 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 445 Y C -1.688 174.209 175.900 -0.006 0.000 1.123 445 Y CA -1.331 56.798 58.100 0.050 0.000 1.046 445 Y CB 0.860 39.341 38.460 0.035 0.000 1.299 445 Y HN 0.325 nan 8.280 nan 0.000 0.464 446 D N 1.686 122.200 120.400 0.190 0.000 2.274 446 D HA 0.343 4.983 4.640 0.001 0.000 0.239 446 D C -1.089 175.304 176.300 0.156 0.000 1.104 446 D CA -0.048 54.007 54.000 0.093 0.000 0.840 446 D CB 1.912 42.792 40.800 0.133 0.000 1.100 446 D HN 0.508 nan 8.370 nan 0.000 0.477 447 S N 2.564 118.269 115.700 0.008 0.000 2.707 447 S HA 0.344 4.814 4.470 0.001 0.000 0.303 447 S C 0.104 174.705 174.600 0.002 0.000 1.132 447 S CA -0.604 57.627 58.200 0.052 0.000 1.046 447 S CB 0.056 63.219 63.200 -0.062 0.000 1.004 447 S HN 0.507 nan 8.310 nan 0.000 0.483 448 L N 4.076 125.331 121.223 0.053 0.000 3.601 448 L HA -0.233 4.107 4.340 0.001 0.000 0.469 448 L C 1.130 178.003 176.870 0.004 0.000 1.294 448 L CA 0.571 55.424 54.840 0.021 0.000 0.829 448 L CB -1.712 40.337 42.059 -0.016 0.000 1.628 448 L HN 1.178 nan 8.230 nan 0.000 0.868 449 G N -0.709 108.103 108.800 0.019 0.000 2.159 449 G HA2 -0.290 3.670 3.960 0.001 0.000 0.256 449 G HA3 -0.290 3.670 3.960 0.001 0.000 0.256 449 G C -0.055 174.840 174.900 -0.008 0.000 0.977 449 G CA 0.615 45.722 45.100 0.011 0.000 0.652 449 G HN 0.741 nan 8.290 nan 0.000 0.531 450 Q N -0.203 119.581 119.800 -0.027 0.000 2.438 450 Q HA 0.477 4.818 4.340 0.001 0.000 0.272 450 Q C -3.095 172.844 176.000 -0.101 0.000 0.994 450 Q CA -1.717 54.054 55.803 -0.054 0.000 0.887 450 Q CB 2.794 31.502 28.738 -0.050 0.000 1.432 450 Q HN 0.137 nan 8.270 nan 0.000 0.392 451 P HA 0.145 nan 4.420 nan 0.000 0.276 451 P C -0.841 176.305 177.300 -0.256 0.000 1.230 451 P CA -0.163 62.827 63.100 -0.183 0.000 0.776 451 P CB 1.163 32.785 31.700 -0.131 0.000 0.888 452 V N 3.915 123.529 119.914 -0.501 0.000 2.815 452 V HA 0.483 4.604 4.120 0.001 0.000 0.314 452 V C -0.355 175.549 176.094 -0.316 0.000 1.064 452 V CA -0.622 61.387 62.300 -0.484 0.000 0.952 452 V CB 1.840 33.175 31.823 -0.813 0.000 1.020 452 V HN 0.452 nan 8.190 nan 0.000 0.439 453 F N 3.484 123.347 119.950 -0.146 0.000 2.507 453 F HA 0.671 5.198 4.527 0.000 0.000 0.325 453 F C -1.095 174.915 175.800 0.350 0.000 1.116 453 F CA -0.731 57.300 58.000 0.051 0.000 0.930 453 F CB 1.557 40.511 39.000 -0.076 0.000 1.146 453 F HN 0.554 nan 8.300 nan 0.000 0.447 454 Y N 5.784 126.029 120.300 -0.091 0.000 2.409 454 Y HA 0.489 5.039 4.550 0.000 0.000 0.343 454 Y C -1.329 174.518 175.900 -0.089 0.000 0.973 454 Y CA -0.588 57.600 58.100 0.147 0.000 1.064 454 Y CB 1.389 39.929 38.460 0.134 0.000 1.207 454 Y HN 0.668 nan 8.280 nan 0.000 0.452 455 Q N 5.155 124.560 119.800 -0.658 0.000 2.321 455 Q HA 0.722 5.062 4.340 0.001 0.000 0.270 455 Q C -1.215 174.189 176.000 -0.993 0.000 1.032 455 Q CA -0.988 54.469 55.803 -0.577 0.000 0.784 455 Q CB 1.792 30.538 28.738 0.012 0.000 1.264 455 Q HN 0.997 nan 8.270 nan 0.000 0.448 456 A N 2.530 124.875 122.820 -0.791 0.000 2.466 456 A HA 0.298 4.618 4.320 0.001 0.000 0.238 456 A C -0.250 177.119 177.584 -0.360 0.000 1.074 456 A CA -0.052 51.666 52.037 -0.532 0.000 0.774 456 A CB 0.511 19.273 19.000 -0.396 0.000 1.015 456 A HN 0.692 nan 8.150 nan 0.000 0.498 457 S N 1.299 116.929 115.700 -0.115 0.000 2.464 457 S HA 0.414 4.885 4.470 0.001 0.000 0.313 457 S C -0.538 174.206 174.600 0.240 0.000 1.078 457 S CA -0.181 57.984 58.200 -0.058 0.000 1.096 457 S CB -0.292 62.833 63.200 -0.126 0.000 1.032 457 S HN 0.511 nan 8.310 nan 0.000 0.498 458 F N 1.949 121.827 119.950 -0.120 0.000 2.653 458 F HA 0.246 4.773 4.527 0.001 0.000 0.304 458 F C 1.576 177.371 175.800 -0.009 0.000 1.092 458 F CA -0.682 57.268 58.000 -0.083 0.000 1.279 458 F CB -0.458 38.547 39.000 0.010 0.000 1.044 458 F HN 0.513 nan 8.300 nan 0.000 0.564 459 S N -1.142 114.613 115.700 0.093 0.000 3.848 459 S HA 0.185 4.656 4.470 0.001 0.000 0.266 459 S C 1.150 175.739 174.600 -0.019 0.000 1.050 459 S CA -0.304 57.934 58.200 0.063 0.000 1.322 459 S CB 0.003 63.248 63.200 0.075 0.000 1.264 459 S HN 0.314 nan 8.310 nan 0.000 0.751 460 W N 1.335 122.657 121.300 0.037 0.000 2.467 460 W HA 0.196 4.856 4.660 0.000 0.000 0.275 460 W C -0.049 176.471 176.519 0.000 0.000 1.239 460 W CA 1.007 58.361 57.345 0.015 0.000 1.266 460 W CB -0.928 28.542 29.460 0.016 0.000 1.112 460 W HN 0.479 nan 8.180 nan 0.000 0.576 461 D N 2.738 122.682 120.400 -0.760 0.000 2.470 461 D HA 0.028 4.668 4.640 0.001 0.000 0.226 461 D C 1.282 177.399 176.300 -0.306 0.000 1.196 461 D CA 0.523 54.145 54.000 -0.630 0.000 0.979 461 D CB 0.666 40.789 40.800 -1.128 0.000 1.059 461 D HN 0.070 nan 8.370 nan 0.000 0.515 462 T N 0.250 114.732 114.554 -0.120 0.000 3.107 462 T HA 0.131 4.481 4.350 0.001 0.000 0.249 462 T C 0.990 175.615 174.700 -0.125 0.000 1.096 462 T CA -0.436 61.595 62.100 -0.114 0.000 1.012 462 T CB -0.096 68.726 68.868 -0.077 0.000 0.977 462 T HN 0.117 nan 8.240 nan 0.000 0.527 463 M N 1.619 121.162 119.600 -0.096 0.000 2.274 463 M HA 0.434 4.914 4.480 0.001 0.000 0.344 463 M C 0.394 176.638 176.300 -0.092 0.000 1.161 463 M CA -2.015 53.242 55.300 -0.071 0.000 1.126 463 M CB 0.878 33.477 32.600 -0.001 0.000 1.522 463 M HN 0.224 nan 8.290 nan 0.000 0.461 464 I N 3.190 123.717 120.570 -0.072 0.000 2.752 464 I HA -0.106 4.064 4.170 0.001 0.000 0.289 464 I C 0.048 176.235 176.117 0.117 0.000 1.197 464 I CA 0.605 61.898 61.300 -0.011 0.000 1.432 464 I CB 0.188 38.162 38.000 -0.043 0.000 1.359 464 I HN 0.536 nan 8.210 nan 0.000 0.571 465 K N 9.591 130.015 120.400 0.041 0.000 2.354 465 K HA 0.411 4.731 4.320 0.001 0.000 0.257 465 K C -1.090 175.864 176.600 0.590 0.000 1.062 465 K CA -0.278 56.040 56.287 0.052 0.000 0.971 465 K CB 0.712 32.916 32.500 -0.493 0.000 1.305 465 K HN 0.547 nan 8.250 nan 0.000 0.449 466 F N -1.538 118.755 119.950 0.572 0.000 2.713 466 F HA 0.778 5.305 4.527 0.001 0.000 0.311 466 F C -0.601 175.474 175.800 0.458 0.000 1.141 466 F CA -1.100 57.287 58.000 0.645 0.000 0.939 466 F CB 1.736 41.105 39.000 0.614 0.000 1.325 466 F HN 0.464 nan 8.300 nan 0.000 0.453 467 G N 0.560 109.407 108.800 0.077 0.000 2.368 467 G HA2 0.327 4.288 3.960 0.001 0.000 0.293 467 G HA3 0.327 4.288 3.960 0.001 0.000 0.293 467 G C -2.368 172.494 174.900 -0.063 0.000 1.467 467 G CA -1.011 43.961 45.100 -0.213 0.000 0.804 467 G HN 0.702 nan 8.290 nan 0.000 0.535 468 D N -0.303 120.099 120.400 0.004 0.000 2.472 468 D HA 0.219 4.859 4.640 0.001 0.000 0.237 468 D C 0.491 176.699 176.300 -0.153 0.000 1.141 468 D CA 0.359 54.358 54.000 -0.003 0.000 0.875 468 D CB 1.778 42.609 40.800 0.053 0.000 1.192 468 D HN 0.115 nan 8.370 nan 0.000 0.450 469 V N 4.530 124.354 119.914 -0.151 0.000 2.389 469 V HA -0.048 4.073 4.120 0.001 0.000 0.264 469 V C 1.411 177.398 176.094 -0.177 0.000 1.049 469 V CA -0.346 61.832 62.300 -0.203 0.000 0.932 469 V CB 1.195 32.911 31.823 -0.178 0.000 1.011 469 V HN 0.417 nan 8.190 nan 0.000 0.475 470 L N 4.687 125.790 121.223 -0.200 0.000 1.994 470 L HA 0.026 4.366 4.340 0.001 0.000 0.208 470 L C 1.277 178.065 176.870 -0.137 0.000 1.071 470 L CA 2.010 56.758 54.840 -0.154 0.000 0.745 470 L CB -0.238 41.726 42.059 -0.159 0.000 0.892 470 L HN 0.745 nan 8.230 nan 0.000 0.431 471 T N -2.964 111.495 114.554 -0.160 0.000 2.933 471 T HA 0.371 4.722 4.350 0.001 0.000 0.305 471 T C 0.725 175.315 174.700 -0.183 0.000 1.092 471 T CA -0.485 61.528 62.100 -0.146 0.000 1.008 471 T CB 1.372 70.173 68.868 -0.111 0.000 1.102 471 T HN -0.193 nan 8.240 nan 0.000 0.469 472 V N 3.380 123.175 119.914 -0.197 0.000 2.407 472 V HA 0.194 4.315 4.120 0.001 0.000 0.245 472 V C 0.929 176.894 176.094 -0.215 0.000 1.041 472 V CA 0.988 63.124 62.300 -0.273 0.000 1.040 472 V CB -0.294 31.272 31.823 -0.427 0.000 0.671 472 V HN 0.806 nan 8.190 nan 0.000 0.455 473 N N 0.565 119.185 118.700 -0.134 0.000 2.480 473 N HA 0.354 5.094 4.740 0.001 0.000 0.289 473 N C -2.724 172.757 175.510 -0.048 0.000 1.073 473 N CA -1.565 51.451 53.050 -0.057 0.000 0.885 473 N CB 1.758 40.267 38.487 0.036 0.000 1.421 473 N HN 0.101 nan 8.380 nan 0.000 0.503 474 P HA 0.136 nan 4.420 nan 0.000 0.272 474 P C -0.579 176.650 177.300 -0.118 0.000 1.230 474 P CA -0.592 62.465 63.100 -0.072 0.000 0.788 474 P CB 0.910 32.578 31.700 -0.052 0.000 0.949 475 L N 3.123 124.256 121.223 -0.151 0.000 2.283 475 L HA 0.270 4.611 4.340 0.001 0.000 0.287 475 L C -0.329 176.402 176.870 -0.232 0.000 1.073 475 L CA -0.355 54.350 54.840 -0.225 0.000 0.822 475 L CB 0.043 41.932 42.059 -0.283 0.000 1.186 475 L HN 0.228 nan 8.230 nan 0.000 0.436 476 V N 3.870 123.634 119.914 -0.250 0.000 2.588 476 V HA 0.744 4.865 4.120 0.001 0.000 0.304 476 V C -0.669 175.191 176.094 -0.390 0.000 1.042 476 V CA -0.672 61.470 62.300 -0.262 0.000 0.877 476 V CB 1.717 33.436 31.823 -0.173 0.000 0.996 476 V HN 0.350 nan 8.190 nan 0.000 0.425 477 V N 3.847 123.410 119.914 -0.585 0.000 2.448 477 V HA 0.442 4.562 4.120 0.001 0.000 0.295 477 V C 0.278 175.841 176.094 -0.885 0.000 1.025 477 V CA -0.456 61.331 62.300 -0.855 0.000 0.859 477 V CB 1.662 32.641 31.823 -1.406 0.000 0.988 477 V HN 0.979 nan 8.190 nan 0.000 0.431 478 N N 4.909 123.280 118.700 -0.548 0.000 2.971 478 N HA 0.059 4.799 4.740 0.001 0.000 0.294 478 N C -0.254 175.055 175.510 -0.335 0.000 1.210 478 N CA -0.301 52.528 53.050 -0.370 0.000 1.157 478 N CB -0.153 38.180 38.487 -0.256 0.000 1.450 478 N HN 0.605 nan 8.380 nan 0.000 0.527 479 W N 2.844 124.075 121.300 -0.115 0.000 2.409 479 W HA -0.005 4.655 4.660 0.001 0.000 0.338 479 W C 1.117 177.512 176.519 -0.206 0.000 1.273 479 W CA -0.704 56.573 57.345 -0.114 0.000 1.299 479 W CB 0.395 29.827 29.460 -0.047 0.000 1.192 479 W HN 0.012 nan 8.180 nan 0.000 0.565 480 R N 2.717 123.178 120.500 -0.065 0.000 2.738 480 R HA 0.034 4.374 4.340 0.001 0.000 0.268 480 R C 0.041 176.323 176.300 -0.031 0.000 1.062 480 R CA -0.237 55.714 56.100 -0.248 0.000 1.158 480 R CB 0.145 30.159 30.300 -0.477 0.000 1.046 480 R HN 0.445 nan 8.270 nan 0.000 0.493 481 N N 2.226 120.891 118.700 -0.057 0.000 3.234 481 N HA 0.009 4.750 4.740 0.001 0.000 0.272 481 N C -0.427 175.107 175.510 0.039 0.000 1.254 481 N CA -0.100 52.955 53.050 0.008 0.000 1.087 481 N CB 0.274 38.757 38.487 -0.006 0.000 1.356 481 N HN 0.360 nan 8.380 nan 0.000 0.511 482 N N 0.777 119.534 118.700 0.095 0.000 2.472 482 N HA 0.075 4.815 4.740 0.001 0.000 0.277 482 N C 0.727 176.295 175.510 0.097 0.000 1.081 482 N CA 0.175 53.313 53.050 0.146 0.000 0.973 482 N CB 1.042 39.697 38.487 0.281 0.000 1.105 482 N HN 0.257 nan 8.380 nan 0.000 0.470 483 T N -0.733 113.871 114.554 0.083 0.000 3.044 483 T HA 0.081 4.431 4.350 0.001 0.000 0.260 483 T C 1.368 176.102 174.700 0.057 0.000 1.019 483 T CA 0.236 62.371 62.100 0.059 0.000 0.921 483 T CB -0.275 68.613 68.868 0.034 0.000 1.053 483 T HN 0.293 nan 8.240 nan 0.000 0.533 484 V N -1.908 118.036 119.914 0.050 0.000 3.635 484 V HA 0.540 4.660 4.120 0.001 0.000 0.266 484 V C 0.211 176.283 176.094 -0.037 0.000 1.316 484 V CA -0.483 61.835 62.300 0.030 0.000 1.060 484 V CB -0.091 31.738 31.823 0.010 0.000 0.820 484 V HN 0.288 nan 8.190 nan 0.000 0.447 485 I N 1.516 121.963 120.570 -0.204 0.000 2.354 485 I HA 0.739 4.910 4.170 0.001 0.000 0.292 485 I C 0.029 175.914 176.117 -0.387 0.000 0.989 485 I CA 0.378 61.364 61.300 -0.523 0.000 1.188 485 I CB 1.125 38.489 38.000 -1.058 0.000 1.342 485 I HN 0.335 nan 8.210 nan 0.000 0.457 486 S N 6.266 121.670 115.700 -0.493 0.000 2.998 486 S HA 0.788 5.259 4.470 0.001 0.000 0.321 486 S C -1.122 173.222 174.600 -0.427 0.000 1.171 486 S CA -0.576 57.352 58.200 -0.454 0.000 0.882 486 S CB 2.171 64.972 63.200 -0.665 0.000 1.301 486 S HN 0.761 nan 8.310 nan 0.000 0.629 487 R N 0.889 121.177 120.500 -0.355 0.000 2.680 487 R HA 0.491 4.832 4.340 0.001 0.000 0.269 487 R C -3.479 172.688 176.300 -0.221 0.000 1.026 487 R CA -1.719 54.246 56.100 -0.224 0.000 0.889 487 R CB 1.129 31.367 30.300 -0.104 0.000 1.241 487 R HN 0.499 nan 8.270 nan 0.000 0.463 488 P HA 0.260 nan 4.420 nan 0.000 0.271 488 P C -0.405 176.815 177.300 -0.135 0.000 1.218 488 P CA 0.144 63.156 63.100 -0.146 0.000 0.780 488 P CB 1.322 32.958 31.700 -0.108 0.000 0.901 489 G N 1.251 109.980 108.800 -0.119 0.000 3.247 489 G HA2 0.439 4.399 3.960 0.001 0.000 0.199 489 G HA3 0.439 4.399 3.960 0.001 0.000 0.199 489 G C -0.758 174.082 174.900 -0.099 0.000 1.172 489 G CA -0.106 44.923 45.100 -0.119 0.000 0.844 489 G HN 0.459 nan 8.290 nan 0.000 0.619 490 Q N -1.428 118.323 119.800 -0.081 0.000 3.207 490 Q HA 0.436 4.776 4.340 0.001 0.000 0.224 490 Q C 2.163 178.144 176.000 -0.032 0.000 1.062 490 Q CA 0.318 56.085 55.803 -0.059 0.000 0.789 490 Q CB 1.021 29.721 28.738 -0.062 0.000 2.631 490 Q HN 0.518 nan 8.270 nan 0.000 0.409 491 S N -0.294 115.394 115.700 -0.021 0.000 2.368 491 S HA -0.201 4.269 4.470 0.001 0.000 0.225 491 S C 1.515 176.116 174.600 0.003 0.000 1.030 491 S CA 1.175 59.371 58.200 -0.007 0.000 0.999 491 S CB -0.205 62.993 63.200 -0.004 0.000 0.844 491 S HN 0.403 nan 8.310 nan 0.000 0.459 492 Q N 0.215 120.018 119.800 0.005 0.000 2.096 492 Q HA 0.130 4.470 4.340 0.001 0.000 0.197 492 Q C 0.593 176.612 176.000 0.032 0.000 0.964 492 Q CA 0.871 56.684 55.803 0.017 0.000 0.838 492 Q CB -0.254 28.497 28.738 0.023 0.000 0.906 492 Q HN 0.597 nan 8.270 nan 0.000 0.444 493 c N 2.905 121.521 118.600 0.026 0.000 3.273 493 c HA 0.367 4.937 4.570 0.001 0.000 0.227 493 c C -2.057 172.034 174.090 0.001 0.000 1.409 493 c CA -1.460 54.893 56.329 0.040 0.000 1.516 493 c CB 0.192 42.740 42.510 0.063 0.000 1.853 493 c HN 0.263 nan 8.230 nan 0.000 0.472 494 P HA 0.101 nan 4.420 nan 0.000 0.275 494 P C -0.138 177.132 177.300 -0.050 0.000 1.266 494 P CA -0.197 62.889 63.100 -0.023 0.000 0.793 494 P CB 0.787 32.491 31.700 0.007 0.000 1.074 495 R N 0.155 120.581 120.500 -0.124 0.000 2.638 495 R HA -0.030 4.310 4.340 0.001 0.000 0.268 495 R C -0.074 176.120 176.300 -0.176 0.000 1.006 495 R CA 0.407 56.320 56.100 -0.312 0.000 1.088 495 R CB -0.709 29.278 30.300 -0.522 0.000 0.950 495 R HN 0.459 nan 8.270 nan 0.000 0.419 496 F N -1.025 118.905 119.950 -0.034 0.000 2.544 496 F HA -0.303 4.224 4.527 0.000 0.000 0.389 496 F C 0.479 176.284 175.800 0.007 0.000 0.588 496 F CA 0.846 58.832 58.000 -0.023 0.000 1.461 496 F CB -2.041 36.944 39.000 -0.025 0.000 1.995 496 F HN 0.680 nan 8.300 nan 0.000 0.282 497 N N 1.132 119.918 118.700 0.143 0.000 2.492 497 N HA 0.214 4.954 4.740 0.001 0.000 0.262 497 N C 1.082 176.694 175.510 0.171 0.000 1.202 497 N CA 1.531 54.666 53.050 0.142 0.000 0.926 497 N CB 0.975 39.533 38.487 0.119 0.000 1.078 497 N HN 0.398 nan 8.380 nan 0.000 0.454 498 T N -0.997 113.675 114.554 0.197 0.000 3.130 498 T HA 0.205 4.555 4.350 0.001 0.000 0.288 498 T C 0.254 175.137 174.700 0.305 0.000 0.936 498 T CA -0.312 61.947 62.100 0.265 0.000 0.897 498 T CB -0.655 68.322 68.868 0.182 0.000 1.178 498 T HN 0.333 nan 8.240 nan 0.000 0.543 499 c N 3.818 122.530 118.600 0.187 0.000 2.307 499 c HA 0.567 5.138 4.570 0.001 0.000 0.340 499 c C -2.383 171.627 174.090 -0.132 0.000 1.275 499 c CA -1.632 54.703 56.329 0.010 0.000 1.811 499 c CB 0.827 43.338 42.510 0.002 0.000 2.372 499 c HN 0.327 nan 8.230 nan 0.000 0.531 500 P HA 0.065 nan 4.420 nan 0.000 0.256 500 P C -0.118 176.884 177.300 -0.496 0.000 1.189 500 P CA 0.959 63.342 63.100 -1.195 0.000 0.808 500 P CB 0.265 31.290 31.700 -1.124 0.000 0.793 501 E N 2.219 122.281 120.200 -0.230 0.000 2.339 501 E HA 0.413 4.763 4.350 0.001 0.000 0.262 501 E C -0.396 176.231 176.600 0.046 0.000 0.934 501 E CA -1.079 55.288 56.400 -0.054 0.000 0.802 501 E CB 2.160 31.880 29.700 0.033 0.000 1.275 501 E HN 0.190 nan 8.360 nan 0.000 0.427 502 I N 1.990 122.579 120.570 0.031 0.000 2.297 502 I HA 0.263 4.434 4.170 0.001 0.000 0.291 502 I C -0.637 175.545 176.117 0.109 0.000 1.033 502 I CA -0.418 60.928 61.300 0.077 0.000 1.253 502 I CB -0.499 37.518 38.000 0.028 0.000 1.396 502 I HN 0.552 nan 8.210 nan 0.000 0.476 503 c N 4.076 122.781 118.600 0.175 0.000 3.307 503 c HA 0.672 5.242 4.570 0.001 0.000 0.333 503 c C -1.698 172.561 174.090 0.281 0.000 1.291 503 c CA -0.962 55.475 56.329 0.181 0.000 1.273 503 c CB 0.555 43.145 42.510 0.134 0.000 1.580 503 c HN 0.984 nan 8.230 nan 0.000 0.481 504 W N 3.349 124.668 121.300 0.032 0.000 2.563 504 W HA 0.653 5.313 4.660 0.000 0.000 0.301 504 W C -0.573 175.918 176.519 -0.046 0.000 1.006 504 W CA -0.136 57.224 57.345 0.025 0.000 1.382 504 W CB 0.733 30.220 29.460 0.045 0.000 1.262 504 W HN 1.045 nan 8.180 nan 0.000 0.403 505 E N 4.078 124.075 120.200 -0.339 0.000 2.429 505 E HA 0.772 5.122 4.350 0.001 0.000 0.280 505 E C -0.145 176.132 176.600 -0.539 0.000 1.068 505 E CA -0.860 55.230 56.400 -0.517 0.000 0.837 505 E CB 1.630 31.174 29.700 -0.260 0.000 1.357 505 E HN 0.653 nan 8.360 nan 0.000 0.455 506 G N -0.690 107.758 108.800 -0.587 0.000 2.334 506 G HA2 0.321 4.282 3.960 0.001 0.000 0.315 506 G HA3 0.321 4.282 3.960 0.001 0.000 0.315 506 G C -1.702 172.865 174.900 -0.555 0.000 1.284 506 G CA -0.300 44.534 45.100 -0.443 0.000 0.985 506 G HN 1.085 nan 8.290 nan 0.000 0.504 507 V N -0.607 119.228 119.914 -0.132 0.000 3.012 507 V HA 0.702 4.822 4.120 0.001 0.000 0.307 507 V C -1.232 175.092 176.094 0.384 0.000 1.166 507 V CA -0.920 61.422 62.300 0.069 0.000 0.974 507 V CB 1.961 33.787 31.823 0.004 0.000 1.040 507 V HN 1.609 nan 8.190 nan 0.000 0.428 508 Y N 6.042 126.534 120.300 0.320 0.000 2.486 508 Y HA 0.533 5.084 4.550 0.000 0.000 0.348 508 Y C -0.023 175.963 175.900 0.144 0.000 1.000 508 Y CA 0.233 58.491 58.100 0.263 0.000 1.253 508 Y CB 0.457 39.031 38.460 0.191 0.000 1.140 508 Y HN 0.718 nan 8.280 nan 0.000 0.526 509 N N 5.677 124.322 118.700 -0.091 0.000 2.664 509 N HA 0.117 4.858 4.740 0.001 0.000 0.257 509 N C -1.480 173.729 175.510 -0.502 0.000 1.108 509 N CA -0.693 52.256 53.050 -0.169 0.000 0.822 509 N CB 0.794 39.319 38.487 0.063 0.000 1.199 509 N HN 0.702 nan 8.380 nan 0.000 0.529 510 D N 0.396 120.255 120.400 -0.901 0.000 2.423 510 D HA 0.694 5.334 4.640 0.001 0.000 0.255 510 D C -0.362 175.535 176.300 -0.670 0.000 1.174 510 D CA -0.781 52.372 54.000 -1.411 0.000 1.008 510 D CB 1.001 40.962 40.800 -1.398 0.000 1.101 510 D HN 0.287 nan 8.370 nan 0.000 0.516 511 A N -0.366 122.137 122.820 -0.528 0.000 2.414 511 A HA 0.594 4.914 4.320 0.001 0.000 0.306 511 A C -1.742 175.838 177.584 -0.007 0.000 1.054 511 A CA -0.883 51.059 52.037 -0.158 0.000 0.724 511 A CB 0.951 19.936 19.000 -0.025 0.000 1.267 511 A HN 0.506 nan 8.150 nan 0.000 0.418 512 F N 2.189 122.072 119.950 -0.111 0.000 2.449 512 F HA 0.537 5.064 4.527 0.000 0.000 0.342 512 F C -0.243 175.571 175.800 0.023 0.000 1.127 512 F CA -0.900 57.022 58.000 -0.130 0.000 0.975 512 F CB 1.543 40.387 39.000 -0.260 0.000 1.146 512 F HN 0.568 nan 8.300 nan 0.000 0.444 513 L N 8.214 129.470 121.223 0.056 0.000 2.477 513 L HA 0.215 4.555 4.340 0.001 0.000 0.272 513 L C 0.522 177.392 176.870 0.000 0.000 1.157 513 L CA 0.563 55.310 54.840 -0.156 0.000 0.889 513 L CB 0.231 41.963 42.059 -0.545 0.000 1.158 513 L HN 0.714 nan 8.230 nan 0.000 0.473 514 I N -0.026 120.520 120.570 -0.040 0.000 4.082 514 I HA 0.460 4.631 4.170 0.001 0.000 0.337 514 I C -0.313 175.772 176.117 -0.053 0.000 1.352 514 I CA 0.008 61.325 61.300 0.027 0.000 1.097 514 I CB 0.380 38.404 38.000 0.039 0.000 1.048 514 I HN 0.529 nan 8.210 nan 0.000 0.393 515 D N 1.781 122.089 120.400 -0.153 0.000 2.452 515 D HA 0.160 4.800 4.640 0.001 0.000 0.226 515 D C 0.295 176.457 176.300 -0.230 0.000 1.366 515 D CA -0.335 53.586 54.000 -0.131 0.000 0.986 515 D CB 1.918 42.678 40.800 -0.066 0.000 1.420 515 D HN 0.119 nan 8.370 nan 0.000 0.583 516 R N 3.346 123.714 120.500 -0.221 0.000 2.062 516 R HA 0.113 4.453 4.340 0.001 0.000 0.226 516 R C 2.009 178.290 176.300 -0.031 0.000 1.125 516 R CA 0.611 56.556 56.100 -0.258 0.000 0.966 516 R CB 0.036 30.232 30.300 -0.173 0.000 0.861 516 R HN 0.511 nan 8.270 nan 0.000 0.433 517 I N 1.561 122.127 120.570 -0.007 0.000 2.121 517 I HA -0.375 3.795 4.170 0.001 0.000 0.243 517 I C 0.941 177.100 176.117 0.070 0.000 1.047 517 I CA 1.884 63.205 61.300 0.036 0.000 1.308 517 I CB -0.255 37.758 38.000 0.020 0.000 1.015 517 I HN 0.326 nan 8.210 nan 0.000 0.410 518 N N -1.736 116.997 118.700 0.056 0.000 2.236 518 N HA 0.019 4.760 4.740 0.001 0.000 0.196 518 N C -0.551 175.061 175.510 0.170 0.000 1.114 518 N CA -0.113 52.992 53.050 0.091 0.000 0.859 518 N CB 0.092 38.615 38.487 0.059 0.000 0.982 518 N HN 0.295 nan 8.380 nan 0.000 0.493 519 W N 1.297 122.577 121.300 -0.035 0.000 6.544 519 W HA -0.216 4.444 4.660 0.000 0.000 0.423 519 W C -0.985 175.483 176.519 -0.086 0.000 1.688 519 W CA 0.015 57.323 57.345 -0.061 0.000 1.082 519 W CB -1.236 28.179 29.460 -0.075 0.000 2.917 519 W HN -0.022 nan 8.180 nan 0.000 1.481 520 I N 1.953 122.483 120.570 -0.067 0.000 2.412 520 I HA 0.451 4.621 4.170 0.001 0.000 0.296 520 I C 0.726 176.692 176.117 -0.252 0.000 0.987 520 I CA -0.582 60.641 61.300 -0.127 0.000 1.180 520 I CB 1.586 39.536 38.000 -0.084 0.000 1.340 520 I HN -0.137 nan 8.210 nan 0.000 0.455 521 S N 3.395 118.832 115.700 -0.438 0.000 2.599 521 S HA 0.856 5.326 4.470 0.001 0.000 0.287 521 S C -0.724 173.668 174.600 -0.346 0.000 1.105 521 S CA -0.750 57.222 58.200 -0.381 0.000 0.899 521 S CB 2.135 65.145 63.200 -0.316 0.000 1.100 521 S HN 0.712 nan 8.310 nan 0.000 0.482 522 A N 0.612 123.375 122.820 -0.096 0.000 2.365 522 A HA 0.980 5.300 4.320 0.001 0.000 0.318 522 A C 0.028 177.493 177.584 -0.198 0.000 1.091 522 A CA -0.517 51.424 52.037 -0.159 0.000 0.763 522 A CB 1.396 20.303 19.000 -0.154 0.000 1.248 522 A HN 1.175 nan 8.150 nan 0.000 0.442 523 G N -0.744 107.752 108.800 -0.506 0.000 2.608 523 G HA2 0.553 4.514 3.960 0.001 0.000 0.291 523 G HA3 0.553 4.514 3.960 0.001 0.000 0.291 523 G C -1.823 172.330 174.900 -1.245 0.000 1.425 523 G CA -0.417 44.182 45.100 -0.835 0.000 0.787 523 G HN 1.008 nan 8.290 nan 0.000 0.484 524 V N 0.601 119.843 119.914 -1.120 0.000 2.398 524 V HA 0.722 4.843 4.120 0.001 0.000 0.286 524 V C -0.945 174.591 176.094 -0.931 0.000 1.026 524 V CA -0.371 61.462 62.300 -0.778 0.000 0.868 524 V CB 0.644 32.281 31.823 -0.310 0.000 0.982 524 V HN 0.508 nan 8.190 nan 0.000 0.443 525 F N 3.895 123.753 119.950 -0.154 0.000 2.593 525 F HA 0.643 5.170 4.527 0.000 0.000 0.320 525 F C -0.155 175.577 175.800 -0.112 0.000 1.060 525 F CA -1.098 56.809 58.000 -0.155 0.000 0.940 525 F CB 1.689 40.560 39.000 -0.215 0.000 1.268 525 F HN 0.159 nan 8.300 nan 0.000 0.475 526 L N 1.891 123.171 121.223 0.094 0.000 2.255 526 L HA 0.326 4.666 4.340 0.001 0.000 0.289 526 L C -0.368 176.499 176.870 -0.005 0.000 1.046 526 L CA -0.484 54.368 54.840 0.021 0.000 0.816 526 L CB 0.688 42.746 42.059 -0.001 0.000 1.197 526 L HN 0.499 nan 8.230 nan 0.000 0.427 527 D N 2.691 123.092 120.400 0.003 0.000 2.619 527 D HA 0.217 4.857 4.640 0.001 0.000 0.224 527 D C -0.436 175.858 176.300 -0.009 0.000 1.133 527 D CA 0.475 54.474 54.000 -0.002 0.000 1.017 527 D CB 0.435 41.247 40.800 0.021 0.000 1.077 527 D HN 0.458 nan 8.370 nan 0.000 0.503 528 S N 1.707 117.384 115.700 -0.039 0.000 2.552 528 S HA 0.255 4.725 4.470 0.001 0.000 0.272 528 S C 0.489 175.050 174.600 -0.065 0.000 1.150 528 S CA -0.702 57.480 58.200 -0.031 0.000 0.849 528 S CB 1.002 64.186 63.200 -0.026 0.000 1.113 528 S HN 0.137 nan 8.310 nan 0.000 0.458 529 N N 1.414 120.093 118.700 -0.036 0.000 2.197 529 N HA 0.161 4.902 4.740 0.001 0.000 0.184 529 N C 0.798 176.272 175.510 -0.060 0.000 1.030 529 N CA 1.121 54.144 53.050 -0.046 0.000 0.851 529 N CB 0.008 38.504 38.487 0.015 0.000 1.003 529 N HN 0.654 nan 8.380 nan 0.000 0.430 530 Q N -0.409 119.364 119.800 -0.044 0.000 2.118 530 Q HA 0.179 4.519 4.340 0.001 0.000 0.219 530 Q C -0.613 175.353 176.000 -0.056 0.000 0.794 530 Q CA -0.016 55.758 55.803 -0.049 0.000 1.035 530 Q CB 1.360 30.079 28.738 -0.032 0.000 1.177 530 Q HN 0.281 nan 8.270 nan 0.000 0.478 531 T N -2.896 111.625 114.554 -0.056 0.000 2.912 531 T HA 0.673 5.023 4.350 0.001 0.000 0.299 531 T C -0.473 174.191 174.700 -0.060 0.000 1.052 531 T CA -0.899 61.166 62.100 -0.059 0.000 0.996 531 T CB 2.034 70.873 68.868 -0.048 0.000 1.070 531 T HN 0.050 nan 8.240 nan 0.000 0.465 532 A N 2.990 125.771 122.820 -0.065 0.000 2.805 532 A HA 0.586 4.906 4.320 0.001 0.000 0.301 532 A C 0.415 177.979 177.584 -0.033 0.000 1.557 532 A CA -0.466 51.539 52.037 -0.052 0.000 1.254 532 A CB -0.858 18.108 19.000 -0.058 0.000 1.114 532 A HN 0.940 nan 8.150 nan 0.000 0.553 533 E N 1.338 121.524 120.200 -0.024 0.000 2.430 533 E HA 0.481 4.831 4.350 0.001 0.000 0.279 533 E C -0.611 175.988 176.600 -0.001 0.000 1.003 533 E CA -1.239 55.156 56.400 -0.008 0.000 0.801 533 E CB 0.643 30.336 29.700 -0.011 0.000 1.313 533 E HN 0.150 nan 8.360 nan 0.000 0.459 534 N N 1.072 119.777 118.700 0.009 0.000 2.643 534 N HA -0.074 4.666 4.740 0.001 0.000 0.267 534 N C -2.636 172.876 175.510 0.004 0.000 1.158 534 N CA 0.398 53.453 53.050 0.009 0.000 0.684 534 N CB -0.440 38.052 38.487 0.009 0.000 0.879 534 N HN 0.476 nan 8.380 nan 0.000 0.553 535 P HA 0.191 nan 4.420 nan 0.000 0.276 535 P C -0.582 176.693 177.300 -0.042 0.000 1.253 535 P CA -0.151 62.935 63.100 -0.024 0.000 0.766 535 P CB 0.976 32.660 31.700 -0.027 0.000 0.845 536 V N 5.731 125.628 119.914 -0.028 0.000 2.443 536 V HA 0.236 4.356 4.120 0.001 0.000 0.293 536 V C -0.028 176.059 176.094 -0.012 0.000 1.021 536 V CA -0.798 61.501 62.300 -0.002 0.000 0.848 536 V CB 1.319 33.164 31.823 0.037 0.000 0.998 536 V HN 0.420 nan 8.190 nan 0.000 0.424 537 F N 4.878 124.744 119.950 -0.140 0.000 2.541 537 F HA 0.460 4.987 4.527 0.000 0.000 0.378 537 F C 0.683 176.463 175.800 -0.033 0.000 1.068 537 F CA 0.718 58.636 58.000 -0.135 0.000 1.199 537 F CB 0.737 39.649 39.000 -0.147 0.000 1.091 537 F HN 0.601 nan 8.300 nan 0.000 0.555 538 T N 4.966 119.305 114.554 -0.357 0.000 2.916 538 T HA 0.638 4.989 4.350 0.001 0.000 0.298 538 T C -1.334 173.326 174.700 -0.066 0.000 1.031 538 T CA -0.801 61.263 62.100 -0.060 0.000 0.993 538 T CB 1.173 70.106 68.868 0.108 0.000 1.045 538 T HN 0.335 nan 8.240 nan 0.000 0.454 539 V N 5.754 125.612 119.914 -0.093 0.000 2.427 539 V HA 0.852 4.972 4.120 0.001 0.000 0.286 539 V C -0.362 175.717 176.094 -0.026 0.000 1.034 539 V CA -0.601 61.592 62.300 -0.177 0.000 0.893 539 V CB 0.402 31.870 31.823 -0.592 0.000 0.982 539 V HN 0.955 nan 8.190 nan 0.000 0.452 540 F N 2.682 122.572 119.950 -0.099 0.000 2.713 540 F HA 0.803 5.331 4.527 0.001 0.000 0.311 540 F C -0.901 174.955 175.800 0.094 0.000 1.141 540 F CA -1.207 56.788 58.000 -0.009 0.000 0.939 540 F CB 1.539 40.552 39.000 0.021 0.000 1.325 540 F HN 0.317 nan 8.300 nan 0.000 0.453 541 K N 0.275 120.805 120.400 0.218 0.000 2.316 541 K HA 0.326 4.647 4.320 0.001 0.000 0.234 541 K C -0.452 176.352 176.600 0.339 0.000 1.054 541 K CA -0.834 55.570 56.287 0.194 0.000 0.879 541 K CB 1.284 33.868 32.500 0.139 0.000 1.252 541 K HN 0.541 nan 8.250 nan 0.000 0.471 542 D N 0.994 121.538 120.400 0.240 0.000 2.149 542 D HA -0.176 4.464 4.640 0.001 0.000 0.194 542 D C 0.742 177.143 176.300 0.169 0.000 1.001 542 D CA 1.670 55.790 54.000 0.200 0.000 0.849 542 D CB 0.026 40.869 40.800 0.073 0.000 0.939 542 D HN 0.404 nan 8.370 nan 0.000 0.449 543 N N -0.152 118.627 118.700 0.131 0.000 2.159 543 N HA 0.087 4.827 4.740 0.001 0.000 0.217 543 N C -0.450 175.112 175.510 0.087 0.000 1.223 543 N CA 0.020 53.123 53.050 0.089 0.000 0.896 543 N CB 1.767 40.287 38.487 0.057 0.000 1.064 543 N HN 0.227 nan 8.380 nan 0.000 0.518 544 E N 0.843 121.118 120.200 0.125 0.000 2.275 544 E HA 0.402 4.752 4.350 0.001 0.000 0.270 544 E C -0.800 175.891 176.600 0.153 0.000 0.882 544 E CA -0.462 56.005 56.400 0.111 0.000 0.758 544 E CB 2.438 32.197 29.700 0.099 0.000 1.195 544 E HN 0.019 nan 8.360 nan 0.000 0.419 545 I N 5.345 125.984 120.570 0.115 0.000 2.352 545 I HA 0.070 4.240 4.170 0.001 0.000 0.290 545 I C 1.243 177.417 176.117 0.095 0.000 1.036 545 I CA -0.024 61.348 61.300 0.120 0.000 1.336 545 I CB 0.699 38.741 38.000 0.070 0.000 1.407 545 I HN 0.556 nan 8.210 nan 0.000 0.497 546 L N 7.016 128.269 121.223 0.050 0.000 2.071 546 L HA 0.027 4.367 4.340 0.001 0.000 0.201 546 L C 0.053 177.051 176.870 0.214 0.000 1.076 546 L CA 0.960 55.850 54.840 0.085 0.000 0.755 546 L CB -0.246 41.809 42.059 -0.007 0.000 0.915 546 L HN 0.599 nan 8.230 nan 0.000 0.445 547 Y N -1.539 118.826 120.300 0.109 0.000 2.670 547 Y HA 0.682 5.233 4.550 0.000 0.000 0.334 547 Y C -0.559 175.414 175.900 0.122 0.000 1.185 547 Y CA -1.829 56.328 58.100 0.095 0.000 1.053 547 Y CB 1.033 39.536 38.460 0.072 0.000 1.298 547 Y HN -0.032 nan 8.280 nan 0.000 0.459 548 R N 1.241 121.907 120.500 0.277 0.000 2.733 548 R HA 0.974 5.314 4.340 0.001 0.000 0.272 548 R C -2.153 174.258 176.300 0.185 0.000 1.029 548 R CA -1.149 55.074 56.100 0.205 0.000 0.888 548 R CB 1.889 32.266 30.300 0.129 0.000 1.251 548 R HN 1.376 nan 8.270 nan 0.000 0.464 549 A N 1.596 124.513 122.820 0.161 0.000 2.456 549 A HA 0.311 4.632 4.320 0.001 0.000 0.288 549 A C -0.970 176.636 177.584 0.036 0.000 1.042 549 A CA -0.810 51.277 52.037 0.084 0.000 0.738 549 A CB 1.873 20.903 19.000 0.049 0.000 1.266 549 A HN 0.624 nan 8.150 nan 0.000 0.407 550 Q N 1.918 121.724 119.800 0.011 0.000 2.315 550 Q HA 0.134 4.474 4.340 0.001 0.000 0.289 550 Q C 0.383 176.335 176.000 -0.081 0.000 1.044 550 Q CA 0.284 56.075 55.803 -0.019 0.000 0.920 550 Q CB 1.037 29.773 28.738 -0.003 0.000 1.214 550 Q HN 0.788 nan 8.270 nan 0.000 0.392 551 L N 0.611 121.748 121.223 -0.143 0.000 2.463 551 L HA 0.133 4.474 4.340 0.001 0.000 0.219 551 L C 0.863 177.663 176.870 -0.117 0.000 1.088 551 L CA 0.436 55.089 54.840 -0.312 0.000 0.849 551 L CB 0.181 41.875 42.059 -0.609 0.000 1.012 551 L HN 0.690 nan 8.230 nan 0.000 0.468 552 A N -1.233 121.569 122.820 -0.031 0.000 3.785 552 A HA 0.652 4.972 4.320 0.001 0.000 0.171 552 A C -0.401 177.200 177.584 0.029 0.000 0.708 552 A CA -0.229 51.831 52.037 0.038 0.000 0.959 552 A CB 0.505 19.546 19.000 0.068 0.000 1.828 552 A HN -0.031 nan 8.150 nan 0.000 0.804 553 S N -0.088 115.634 115.700 0.037 0.000 2.690 553 S HA 0.379 4.849 4.470 0.001 0.000 0.291 553 S C 0.359 174.974 174.600 0.026 0.000 1.138 553 S CA -0.383 57.835 58.200 0.030 0.000 1.013 553 S CB 1.263 64.484 63.200 0.035 0.000 1.053 553 S HN 0.555 nan 8.310 nan 0.000 0.539 554 E N 0.871 121.084 120.200 0.022 0.000 2.418 554 E HA -0.109 4.241 4.350 0.001 0.000 0.197 554 E C 0.056 176.666 176.600 0.017 0.000 1.026 554 E CA 0.813 57.223 56.400 0.018 0.000 0.862 554 E CB -0.104 29.606 29.700 0.017 0.000 0.799 554 E HN 0.611 nan 8.360 nan 0.000 0.518 555 D N -0.013 120.400 120.400 0.021 0.000 2.538 555 D HA 0.007 4.647 4.640 0.001 0.000 0.231 555 D C -0.120 176.198 176.300 0.030 0.000 1.229 555 D CA -0.248 53.763 54.000 0.019 0.000 0.828 555 D CB -0.138 40.672 40.800 0.016 0.000 1.035 555 D HN -0.300 nan 8.370 nan 0.000 0.495 556 T N 1.664 116.242 114.554 0.040 0.000 2.853 556 T HA 0.078 4.428 4.350 0.001 0.000 0.298 556 T C 0.386 175.119 174.700 0.055 0.000 0.978 556 T CA -0.169 61.969 62.100 0.063 0.000 1.152 556 T CB 0.370 69.278 68.868 0.066 0.000 0.914 556 T HN 0.107 nan 8.240 nan 0.000 0.539 557 N N 1.945 120.690 118.700 0.074 0.000 2.514 557 N HA 0.532 5.272 4.740 0.001 0.000 0.277 557 N C -0.350 175.206 175.510 0.077 0.000 1.126 557 N CA -0.223 52.850 53.050 0.038 0.000 0.978 557 N CB 1.481 39.944 38.487 -0.040 0.000 1.106 557 N HN 0.723 nan 8.380 nan 0.000 0.461 558 A N 1.367 124.213 122.820 0.043 0.000 2.593 558 A HA 0.501 4.821 4.320 0.001 0.000 0.290 558 A C -0.379 177.226 177.584 0.036 0.000 1.126 558 A CA -0.461 51.611 52.037 0.058 0.000 0.695 558 A CB 2.087 21.122 19.000 0.057 0.000 1.290 558 A HN 0.672 nan 8.150 nan 0.000 0.414 559 Q N -0.229 119.601 119.800 0.050 0.000 2.623 559 Q HA 0.312 4.652 4.340 0.001 0.000 0.204 559 Q C -0.085 175.961 176.000 0.077 0.000 0.942 559 Q CA -0.550 55.281 55.803 0.046 0.000 0.459 559 Q CB 0.443 29.206 28.738 0.043 0.000 4.000 559 Q HN 0.691 nan 8.270 nan 0.000 0.282 560 K N 0.807 121.267 120.400 0.100 0.000 2.355 560 K HA 0.146 4.466 4.320 0.001 0.000 0.270 560 K C -1.278 175.405 176.600 0.138 0.000 1.003 560 K CA 0.673 57.053 56.287 0.155 0.000 0.957 560 K CB 0.781 33.355 32.500 0.122 0.000 0.939 560 K HN 0.200 nan 8.250 nan 0.000 0.482 561 T N 4.431 119.099 114.554 0.190 0.000 3.011 561 T HA 0.442 4.793 4.350 0.001 0.000 0.303 561 T C -1.149 173.634 174.700 0.139 0.000 0.997 561 T CA -0.604 61.551 62.100 0.091 0.000 1.007 561 T CB 0.420 69.265 68.868 -0.038 0.000 1.017 561 T HN 0.495 nan 8.240 nan 0.000 0.443 562 I N 3.118 123.749 120.570 0.102 0.000 2.468 562 I HA 0.382 4.552 4.170 0.001 0.000 0.285 562 I C -0.155 175.988 176.117 0.044 0.000 1.039 562 I CA -0.597 60.777 61.300 0.122 0.000 1.074 562 I CB 2.240 40.318 38.000 0.130 0.000 1.228 562 I HN 0.451 nan 8.210 nan 0.000 0.436 563 T N 5.075 119.620 114.554 -0.014 0.000 2.797 563 T HA 0.470 4.820 4.350 0.001 0.000 0.279 563 T C -0.452 174.224 174.700 -0.040 0.000 0.991 563 T CA -0.795 61.288 62.100 -0.028 0.000 0.979 563 T CB 1.089 69.902 68.868 -0.090 0.000 0.943 563 T HN 0.409 nan 8.240 nan 0.000 0.444 564 N N 1.309 119.934 118.700 -0.124 0.000 2.249 564 N HA 0.505 5.245 4.740 0.001 0.000 0.296 564 N C -1.155 174.010 175.510 -0.574 0.000 1.051 564 N CA -0.378 52.430 53.050 -0.403 0.000 0.815 564 N CB 1.984 40.428 38.487 -0.071 0.000 1.487 564 N HN 0.544 nan 8.380 nan 0.000 0.475 565 c N 1.524 119.293 118.600 -1.386 0.000 2.595 565 c HA 0.877 5.448 4.570 0.001 0.000 0.338 565 c C -0.311 173.562 174.090 -0.361 0.000 1.219 565 c CA -0.670 55.191 56.329 -0.780 0.000 1.811 565 c CB 0.251 42.382 42.510 -0.631 0.000 2.313 565 c HN 0.850 nan 8.230 nan 0.000 0.499 566 F N -1.553 118.317 119.950 -0.134 0.000 3.250 566 F HA 0.762 5.290 4.527 0.000 0.000 0.326 566 F C -1.995 173.840 175.800 0.059 0.000 1.154 566 F CA -1.448 56.538 58.000 -0.023 0.000 0.870 566 F CB 0.412 39.387 39.000 -0.042 0.000 1.476 566 F HN 0.292 nan 8.300 nan 0.000 0.491 567 L N 1.986 123.436 121.223 0.377 0.000 2.346 567 L HA 0.702 5.042 4.340 0.001 0.000 0.276 567 L C -1.548 175.524 176.870 0.336 0.000 1.006 567 L CA -1.084 53.910 54.840 0.258 0.000 0.817 567 L CB 1.929 44.086 42.059 0.163 0.000 1.272 567 L HN 0.622 nan 8.230 nan 0.000 0.421 568 L N 4.127 125.529 121.223 0.299 0.000 2.471 568 L HA 0.366 4.707 4.340 0.001 0.000 0.263 568 L C -0.213 176.767 176.870 0.184 0.000 0.985 568 L CA -0.223 54.744 54.840 0.212 0.000 0.868 568 L CB 0.731 42.864 42.059 0.123 0.000 1.203 568 L HN 0.549 nan 8.230 nan 0.000 0.429 569 K N 4.231 124.700 120.400 0.115 0.000 3.161 569 K HA -0.262 4.059 4.320 0.001 0.000 0.270 569 K C 0.661 177.315 176.600 0.090 0.000 1.115 569 K CA 0.884 57.226 56.287 0.091 0.000 0.789 569 K CB -1.311 31.244 32.500 0.093 0.000 1.256 569 K HN 0.967 nan 8.250 nan 0.000 0.492 570 N N -0.399 118.356 118.700 0.091 0.000 2.815 570 N HA -0.206 4.534 4.740 0.001 0.000 0.247 570 N C -0.981 174.571 175.510 0.070 0.000 1.030 570 N CA 1.745 54.839 53.050 0.074 0.000 0.881 570 N CB -0.191 38.326 38.487 0.051 0.000 1.134 570 N HN 0.437 nan 8.380 nan 0.000 0.582 571 K N 0.961 121.423 120.400 0.103 0.000 2.159 571 K HA 0.471 4.791 4.320 0.001 0.000 0.266 571 K C 0.198 176.836 176.600 0.063 0.000 0.975 571 K CA -0.480 55.845 56.287 0.064 0.000 0.865 571 K CB 1.494 34.037 32.500 0.071 0.000 1.087 571 K HN 0.114 nan 8.250 nan 0.000 0.446 572 I N 2.630 123.160 120.570 -0.068 0.000 2.396 572 I HA 0.114 4.284 4.170 0.001 0.000 0.289 572 I C -0.576 175.362 176.117 -0.298 0.000 1.056 572 I CA -0.157 61.068 61.300 -0.126 0.000 1.365 572 I CB 0.222 38.159 38.000 -0.106 0.000 1.407 572 I HN 0.372 nan 8.210 nan 0.000 0.509 573 W N 5.468 126.463 121.300 -0.507 0.000 2.706 573 W HA 0.552 5.212 4.660 0.000 0.000 0.346 573 W C -0.616 175.391 176.519 -0.855 0.000 1.071 573 W CA -0.196 56.767 57.345 -0.637 0.000 1.206 573 W CB 1.677 30.702 29.460 -0.725 0.000 1.413 573 W HN 0.346 nan 8.180 nan 0.000 0.542 574 c N 2.765 121.216 118.600 -0.249 0.000 2.561 574 c HA 0.696 5.266 4.570 0.001 0.000 0.319 574 c C -0.255 173.845 174.090 0.017 0.000 1.198 574 c CA -0.842 55.378 56.329 -0.181 0.000 1.665 574 c CB 0.778 43.315 42.510 0.045 0.000 2.258 574 c HN 0.426 nan 8.230 nan 0.000 0.493 575 I N 2.106 122.739 120.570 0.105 0.000 2.418 575 I HA 0.329 4.499 4.170 0.001 0.000 0.287 575 I C -0.258 175.923 176.117 0.107 0.000 1.008 575 I CA 0.364 61.745 61.300 0.135 0.000 1.104 575 I CB 1.602 39.693 38.000 0.151 0.000 1.264 575 I HN 0.606 nan 8.210 nan 0.000 0.438 576 S N 6.770 122.559 115.700 0.148 0.000 2.454 576 S HA 0.561 5.031 4.470 0.001 0.000 0.306 576 S C -0.601 174.093 174.600 0.156 0.000 1.100 576 S CA -0.524 57.769 58.200 0.155 0.000 1.087 576 S CB 1.791 65.123 63.200 0.219 0.000 1.019 576 S HN 0.462 nan 8.310 nan 0.000 0.480 577 L N 4.567 125.856 121.223 0.110 0.000 2.282 577 L HA 0.746 5.087 4.340 0.001 0.000 0.288 577 L C -1.461 175.487 176.870 0.130 0.000 1.033 577 L CA -0.425 54.477 54.840 0.105 0.000 0.807 577 L CB 0.807 42.922 42.059 0.093 0.000 1.209 577 L HN 0.415 nan 8.230 nan 0.000 0.423 578 V N 4.414 124.425 119.914 0.162 0.000 2.525 578 V HA 0.305 4.426 4.120 0.001 0.000 0.299 578 V C -0.366 175.804 176.094 0.127 0.000 1.034 578 V CA -0.747 61.645 62.300 0.154 0.000 0.863 578 V CB 1.602 33.553 31.823 0.213 0.000 0.999 578 V HN 0.724 nan 8.190 nan 0.000 0.423 579 E N 5.160 125.419 120.200 0.099 0.000 2.220 579 E HA 0.279 4.629 4.350 0.001 0.000 0.272 579 E C -0.801 175.857 176.600 0.095 0.000 1.099 579 E CA 0.029 56.480 56.400 0.085 0.000 0.907 579 E CB 0.732 30.477 29.700 0.075 0.000 1.022 579 E HN 0.420 nan 8.360 nan 0.000 0.428 580 I N 3.472 124.098 120.570 0.094 0.000 2.474 580 I HA 0.127 4.298 4.170 0.001 0.000 0.294 580 I C -0.323 175.866 176.117 0.119 0.000 1.005 580 I CA -0.899 60.468 61.300 0.111 0.000 1.113 580 I CB 1.051 39.116 38.000 0.109 0.000 1.289 580 I HN 0.503 nan 8.210 nan 0.000 0.436 581 Y N 5.208 125.519 120.300 0.017 0.000 2.480 581 Y HA 0.079 4.629 4.550 0.000 0.000 0.341 581 Y C 0.473 176.377 175.900 0.008 0.000 1.031 581 Y CA -0.024 58.080 58.100 0.007 0.000 1.295 581 Y CB 0.297 38.759 38.460 0.003 0.000 1.162 581 Y HN 0.463 nan 8.280 nan 0.000 0.523 582 D N 4.402 124.560 120.400 -0.403 0.000 2.325 582 D HA 0.005 4.645 4.640 0.001 0.000 0.251 582 D C 1.025 177.063 176.300 -0.436 0.000 1.196 582 D CA 0.264 54.079 54.000 -0.309 0.000 0.866 582 D CB 1.295 41.955 40.800 -0.234 0.000 1.101 582 D HN 0.805 nan 8.370 nan 0.000 0.476 583 T N 0.606 115.051 114.554 -0.182 0.000 2.951 583 T HA 0.006 4.356 4.350 0.001 0.000 0.268 583 T C 1.863 176.513 174.700 -0.082 0.000 1.073 583 T CA 0.782 62.834 62.100 -0.080 0.000 1.134 583 T CB -0.175 68.719 68.868 0.044 0.000 0.884 583 T HN 0.347 nan 8.240 nan 0.000 0.479 584 G N 1.997 110.744 108.800 -0.088 0.000 2.511 584 G HA2 -0.177 3.783 3.960 0.001 0.000 0.216 584 G HA3 -0.177 3.783 3.960 0.001 0.000 0.216 584 G C 1.247 176.096 174.900 -0.086 0.000 1.218 584 G CA 1.014 46.073 45.100 -0.068 0.000 0.788 584 G HN 0.506 nan 8.290 nan 0.000 0.560 585 D N 0.594 120.919 120.400 -0.126 0.000 2.349 585 D HA 0.025 4.665 4.640 0.001 0.000 0.215 585 D C 0.474 176.684 176.300 -0.151 0.000 1.016 585 D CA 0.079 54.008 54.000 -0.118 0.000 0.870 585 D CB -0.154 40.578 40.800 -0.114 0.000 0.917 585 D HN 0.280 nan 8.370 nan 0.000 0.524 586 N N -0.318 118.231 118.700 -0.252 0.000 2.740 586 N HA -0.167 4.573 4.740 0.001 0.000 0.248 586 N C -0.827 174.488 175.510 -0.325 0.000 1.062 586 N CA 0.779 53.644 53.050 -0.309 0.000 0.704 586 N CB -1.086 37.401 38.487 -0.001 0.000 0.968 586 N HN 0.208 nan 8.380 nan 0.000 0.547 587 V N -2.628 117.000 119.914 -0.477 0.000 3.078 587 V HA 0.751 4.871 4.120 0.001 0.000 0.311 587 V C 0.502 176.430 176.094 -0.276 0.000 1.138 587 V CA -1.374 60.781 62.300 -0.241 0.000 1.007 587 V CB 2.214 33.956 31.823 -0.135 0.000 1.045 587 V HN 0.240 nan 8.190 nan 0.000 0.432 588 I N 0.713 121.253 120.570 -0.050 0.000 2.612 588 I HA 0.786 4.956 4.170 0.001 0.000 0.295 588 I C -0.152 175.941 176.117 -0.039 0.000 1.011 588 I CA -0.540 60.764 61.300 0.007 0.000 1.326 588 I CB 1.337 39.402 38.000 0.108 0.000 1.427 588 I HN 0.807 nan 8.210 nan 0.000 0.537 589 R N 3.683 124.167 120.500 -0.027 0.000 2.643 589 R HA 0.462 4.802 4.340 0.001 0.000 0.269 589 R C -2.874 173.421 176.300 -0.007 0.000 1.037 589 R CA -1.698 54.377 56.100 -0.042 0.000 0.894 589 R CB 2.363 32.622 30.300 -0.069 0.000 1.238 589 R HN 0.442 nan 8.270 nan 0.000 0.459 590 P HA 0.138 nan 4.420 nan 0.000 0.276 590 P C -1.164 176.118 177.300 -0.030 0.000 1.235 590 P CA -0.122 62.996 63.100 0.030 0.000 0.772 590 P CB 0.648 32.405 31.700 0.096 0.000 0.871 591 K N 2.644 123.026 120.400 -0.029 0.000 2.221 591 K HA 0.509 4.829 4.320 0.001 0.000 0.258 591 K C -0.822 175.642 176.600 -0.227 0.000 0.944 591 K CA -0.813 55.369 56.287 -0.174 0.000 0.823 591 K CB 1.119 33.526 32.500 -0.154 0.000 1.113 591 K HN 0.287 nan 8.250 nan 0.000 0.431 592 L N 3.766 124.750 121.223 -0.398 0.000 2.307 592 L HA 0.500 4.841 4.340 0.001 0.000 0.284 592 L C -1.042 175.515 176.870 -0.522 0.000 1.023 592 L CA -0.147 54.496 54.840 -0.327 0.000 0.810 592 L CB 0.661 42.524 42.059 -0.327 0.000 1.231 592 L HN 0.457 nan 8.230 nan 0.000 0.423 593 F N 1.759 121.664 119.950 -0.075 0.000 2.520 593 F HA 0.763 5.290 4.527 0.000 0.000 0.322 593 F C 0.220 175.986 175.800 -0.057 0.000 1.103 593 F CA -0.819 57.143 58.000 -0.065 0.000 0.926 593 F CB 1.849 40.817 39.000 -0.053 0.000 1.154 593 F HN 0.441 nan 8.300 nan 0.000 0.453 594 A N 2.463 125.367 122.820 0.140 0.000 2.304 594 A HA 0.846 5.167 4.320 0.001 0.000 0.323 594 A C -1.315 176.388 177.584 0.199 0.000 1.195 594 A CA -0.639 51.503 52.037 0.174 0.000 0.826 594 A CB 0.954 20.030 19.000 0.128 0.000 1.184 594 A HN 0.560 nan 8.150 nan 0.000 0.496 595 V N 2.799 122.767 119.914 0.089 0.000 2.525 595 V HA 0.364 4.485 4.120 0.001 0.000 0.299 595 V C -0.024 175.820 176.094 -0.415 0.000 1.034 595 V CA -0.815 61.325 62.300 -0.265 0.000 0.863 595 V CB 1.671 32.997 31.823 -0.829 0.000 0.999 595 V HN 0.934 nan 8.190 nan 0.000 0.423 596 K N 4.509 124.419 120.400 -0.817 0.000 2.234 596 K HA 0.462 4.783 4.320 0.001 0.000 0.282 596 K C -0.517 175.728 176.600 -0.592 0.000 1.039 596 K CA -0.713 54.842 56.287 -1.221 0.000 0.928 596 K CB 0.812 32.350 32.500 -1.603 0.000 1.039 596 K HN 0.503 nan 8.250 nan 0.000 0.470 597 I N 6.822 127.132 120.570 -0.435 0.000 2.452 597 I HA 0.127 4.297 4.170 0.001 0.000 0.287 597 I C -2.032 173.980 176.117 -0.176 0.000 1.079 597 I CA -2.860 58.343 61.300 -0.161 0.000 1.387 597 I CB 0.144 38.108 38.000 -0.061 0.000 1.404 597 I HN 0.434 nan 8.210 nan 0.000 0.522 598 P HA 0.102 nan 4.420 nan 0.000 0.268 598 P C 0.008 177.229 177.300 -0.131 0.000 1.204 598 P CA -0.030 62.965 63.100 -0.175 0.000 0.768 598 P CB 0.439 31.992 31.700 -0.245 0.000 0.842 599 E N 1.997 122.123 120.200 -0.122 0.000 2.394 599 E HA 0.036 4.386 4.350 0.001 0.000 0.191 599 E C 0.248 176.804 176.600 -0.074 0.000 1.044 599 E CA -0.095 56.256 56.400 -0.082 0.000 0.939 599 E CB -0.043 29.614 29.700 -0.072 0.000 1.089 599 E HN 0.525 nan 8.360 nan 0.000 0.456 600 Q N -1.661 118.078 119.800 -0.101 0.000 2.686 600 Q HA 0.191 4.531 4.340 0.001 0.000 0.266 600 Q C -0.584 175.333 176.000 -0.137 0.000 0.965 600 Q CA -0.685 55.062 55.803 -0.092 0.000 0.894 600 Q CB 0.162 28.857 28.738 -0.071 0.000 1.583 600 Q HN 0.049 nan 8.270 nan 0.000 0.405 601 c N 1.719 120.246 118.600 -0.122 0.000 2.613 601 c HA 0.206 4.776 4.570 0.001 0.000 0.273 601 c C 0.750 174.766 174.090 -0.123 0.000 1.304 601 c CA 1.170 57.404 56.329 -0.159 0.000 1.702 601 c CB -0.923 41.517 42.510 -0.117 0.000 1.792 601 c HN 0.642 nan 8.230 nan 0.000 0.588 602 T N -1.366 113.131 114.554 -0.095 0.000 2.856 602 T HA 0.719 5.070 4.350 0.001 0.000 0.283 602 T C 0.116 174.771 174.700 -0.076 0.000 1.008 602 T CA -0.228 61.828 62.100 -0.073 0.000 0.997 602 T CB 1.754 70.593 68.868 -0.049 0.000 0.992 602 T HN 0.262 nan 8.240 nan 0.000 0.454 603 A N 0.000 122.781 122.820 -0.066 0.000 2.254 603 A HA 0.000 4.320 4.320 0.001 0.000 0.244 603 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 603 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 603 A HN 0.000 nan 8.150 nan 0.000 0.486