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 1qzq_1_A DATA FIRST_RESID 161 DATA SEQUENCE GNPFQFYLTR VSGVKPKYNS GALHIKDILS PLFGTLVSSA QFNYCFDVDW DATA SEQUENCE LVKQYPPEFR KKPILLVHGD KREAKAHLHA QAKPYENISL CQAKLDIAFG DATA SEQUENCE THHTKMMLLL YEEGLRVVIH TSNLIHADWH QKTQGIWLSP LYPRIADGTH DATA SEQUENCE KSGESPTHFK ADLISYLMAY NAPSLKEWID VIHKHDLSET NVYLIGSTPG DATA SEQUENCE RFQGSQKDNW GHFRLKKLLK DHASSMPNAE SWPVVGQFSS VGSLGADESK DATA SEQUENCE WLCSEFKESM LTLGKESKTP GKSSVPLYLI YPSVENVRTS LEGYPAGGSL DATA SEQUENCE PYSIQTAEKQ NWLHSYFHKW SAETSGRSNA MPHIKTYMRP SPDFSKIAWF DATA SEQUENCE LVTSANLSKA AWGALEKNGT QLMIRSYELG VLFLPSAFGL DSFKVKQKFX DATA SEQUENCE XXXXXXXXTF PVPYDLPPEL YGSKDRPWIW NIPYVKAPDT HGNMWVPS 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 161 G HA2 0.000 nan 3.960 nan 0.000 0.244 161 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 161 G C 0.000 174.852 174.900 -0.080 0.000 0.946 161 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 162 N N 1.685 120.336 118.700 -0.083 0.000 2.706 162 N HA 0.340 5.080 4.740 -0.000 0.000 0.240 162 N C -1.413 174.011 175.510 -0.142 0.000 1.039 162 N CA -1.924 51.046 53.050 -0.134 0.000 0.888 162 N CB 2.465 40.865 38.487 -0.144 0.000 1.128 162 N HN 0.082 nan 8.380 nan 0.000 0.512 163 P HA 0.006 nan 4.420 nan 0.000 0.237 163 P C 0.691 177.994 177.300 0.005 0.000 1.178 163 P CA 0.540 63.538 63.100 -0.170 0.000 0.766 163 P CB 0.074 31.634 31.700 -0.234 0.000 0.876 164 F N -0.225 119.839 119.950 0.191 0.000 2.473 164 F HA 0.129 4.656 4.527 -0.000 0.000 0.294 164 F C 1.350 177.442 175.800 0.487 0.000 1.103 164 F CA 0.213 58.401 58.000 0.313 0.000 1.442 164 F CB -0.997 37.839 39.000 -0.272 0.000 1.097 164 F HN -0.167 nan 8.300 nan 0.000 0.547 165 Q N -0.340 119.645 119.800 0.309 0.000 2.457 165 Q HA -0.257 4.083 4.340 -0.000 0.000 0.283 165 Q C -0.546 175.625 176.000 0.285 0.000 1.234 165 Q CA 0.663 56.592 55.803 0.211 0.000 0.877 165 Q CB -2.343 26.546 28.738 0.251 0.000 1.250 165 Q HN 0.543 nan 8.270 nan 0.000 0.481 166 F N 0.658 120.529 119.950 -0.132 0.000 2.404 166 F HA 0.527 5.054 4.527 -0.000 0.000 0.354 166 F C -0.423 175.148 175.800 -0.382 0.000 1.122 166 F CA -0.745 57.227 58.000 -0.047 0.000 1.080 166 F CB 0.712 39.567 39.000 -0.242 0.000 1.131 166 F HN -0.031 nan 8.300 nan 0.000 0.471 167 Y N 5.023 125.025 120.300 -0.497 0.000 2.605 167 Y HA 0.638 5.188 4.550 -0.000 0.000 0.343 167 Y C -0.779 174.785 175.900 -0.559 0.000 1.036 167 Y CA -1.222 56.601 58.100 -0.462 0.000 1.065 167 Y CB 1.548 39.913 38.460 -0.157 0.000 1.288 167 Y HN 0.377 nan 8.280 nan 0.000 0.481 168 L N 1.007 122.134 121.223 -0.161 0.000 2.322 168 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 168 L C 0.120 177.002 176.870 0.021 0.000 1.012 168 L CA -1.094 53.689 54.840 -0.095 0.000 0.815 168 L CB 2.016 44.041 42.059 -0.057 0.000 1.295 168 L HN 0.771 nan 8.230 nan 0.000 0.438 169 T N -1.363 113.200 114.554 0.015 0.000 2.882 169 T HA 0.358 4.708 4.350 -0.000 0.000 0.287 169 T C 0.258 175.033 174.700 0.125 0.000 1.014 169 T CA -0.817 61.334 62.100 0.084 0.000 1.049 169 T CB 0.770 69.627 68.868 -0.019 0.000 1.001 169 T HN 0.435 nan 8.240 nan 0.000 0.525 170 R N 0.376 121.001 120.500 0.208 0.000 2.590 170 R HA 0.436 4.776 4.340 -0.000 0.000 0.274 170 R C -0.769 175.609 176.300 0.131 0.000 1.061 170 R CA -0.385 55.816 56.100 0.167 0.000 1.081 170 R CB 0.482 30.893 30.300 0.185 0.000 0.984 170 R HN 0.450 nan 8.270 nan 0.000 0.448 171 V N 2.105 122.062 119.914 0.071 0.000 2.409 171 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 171 V C 0.053 176.133 176.094 -0.024 0.000 1.020 171 V CA -0.558 61.748 62.300 0.010 0.000 0.848 171 V CB 1.740 33.563 31.823 0.002 0.000 0.990 171 V HN 0.791 nan 8.190 nan 0.000 0.430 172 S N 3.998 119.631 115.700 -0.111 0.000 2.455 172 S HA 0.524 4.994 4.470 -0.000 0.000 0.278 172 S C 1.123 175.657 174.600 -0.109 0.000 1.216 172 S CA 0.829 58.958 58.200 -0.118 0.000 1.055 172 S CB 0.017 63.087 63.200 -0.217 0.000 0.939 172 S HN 1.613 nan 8.310 nan 0.000 0.494 173 G N 2.993 111.774 108.800 -0.032 0.000 2.380 173 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 173 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 173 G C 0.177 175.083 174.900 0.010 0.000 1.001 173 G CA -0.134 44.956 45.100 -0.015 0.000 0.668 173 G HN 1.707 nan 8.290 nan 0.000 0.483 174 V N -0.433 119.497 119.914 0.027 0.000 3.083 174 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 174 V C 0.616 176.786 176.094 0.127 0.000 1.077 174 V CA -1.280 61.068 62.300 0.079 0.000 1.073 174 V CB 1.064 32.944 31.823 0.095 0.000 1.081 174 V HN 0.320 nan 8.190 nan 0.000 0.474 175 K N 3.058 123.587 120.400 0.215 0.000 2.485 175 K HA 0.170 4.490 4.320 -0.000 0.000 0.277 175 K C -1.601 175.041 176.600 0.071 0.000 0.990 175 K CA -1.363 55.007 56.287 0.138 0.000 0.994 175 K CB 0.152 32.744 32.500 0.154 0.000 0.906 175 K HN 0.584 nan 8.250 nan 0.000 0.488 176 P HA -0.248 nan 4.420 nan 0.000 0.218 176 P C 0.764 178.019 177.300 -0.075 0.000 1.146 176 P CA 1.662 64.750 63.100 -0.020 0.000 0.820 176 P CB 0.108 31.793 31.700 -0.026 0.000 0.778 177 K N -1.498 118.787 120.400 -0.192 0.000 2.439 177 K HA -0.100 4.220 4.320 -0.000 0.000 0.197 177 K C 1.237 177.630 176.600 -0.344 0.000 1.041 177 K CA 1.010 57.117 56.287 -0.300 0.000 0.970 177 K CB -0.718 31.527 32.500 -0.425 0.000 0.773 177 K HN 0.107 nan 8.250 nan 0.000 0.479 178 Y N 0.610 120.905 120.300 -0.008 0.000 2.466 178 Y HA 0.198 4.747 4.550 -0.000 0.000 0.272 178 Y C 1.093 176.995 175.900 0.004 0.000 1.169 178 Y CA -0.174 57.922 58.100 -0.007 0.000 1.285 178 Y CB 0.258 38.714 38.460 -0.006 0.000 1.078 178 Y HN 0.178 nan 8.280 nan 0.000 0.523 179 N N -0.861 117.900 118.700 0.102 0.000 2.227 179 N HA 0.003 4.743 4.740 -0.000 0.000 0.196 179 N C 0.199 175.741 175.510 0.052 0.000 1.142 179 N CA 0.345 53.443 53.050 0.081 0.000 0.887 179 N CB 0.263 38.791 38.487 0.069 0.000 1.022 179 N HN 0.084 nan 8.380 nan 0.000 0.500 180 S N -0.168 115.544 115.700 0.019 0.000 2.429 180 S HA 0.453 4.923 4.470 -0.000 0.000 0.292 180 S C 1.155 175.774 174.600 0.031 0.000 1.183 180 S CA 0.450 58.655 58.200 0.008 0.000 1.088 180 S CB 0.261 63.444 63.200 -0.029 0.000 1.018 180 S HN 0.414 nan 8.310 nan 0.000 0.511 181 G N 1.836 110.676 108.800 0.066 0.000 2.192 181 G HA2 0.112 4.072 3.960 -0.000 0.000 0.193 181 G HA3 0.112 4.072 3.960 -0.000 0.000 0.193 181 G C 0.131 175.138 174.900 0.178 0.000 0.999 181 G CA -0.222 44.948 45.100 0.116 0.000 0.659 181 G HN 1.482 nan 8.290 nan 0.000 0.503 182 A N -0.120 122.776 122.820 0.127 0.000 2.311 182 A HA 0.940 5.260 4.320 -0.000 0.000 0.334 182 A C -0.233 177.414 177.584 0.105 0.000 1.139 182 A CA -0.547 51.568 52.037 0.130 0.000 0.830 182 A CB 1.130 20.195 19.000 0.108 0.000 1.234 182 A HN 0.753 nan 8.150 nan 0.000 0.483 183 L N 0.722 122.003 121.223 0.097 0.000 2.362 183 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 183 L C -0.491 176.512 176.870 0.223 0.000 1.002 183 L CA -0.716 54.171 54.840 0.078 0.000 0.818 183 L CB 2.098 44.102 42.059 -0.092 0.000 1.298 183 L HN 0.953 nan 8.230 nan 0.000 0.420 184 H N 1.131 120.262 119.070 0.101 0.000 2.567 184 H HA 0.318 4.874 4.556 -0.000 0.000 0.345 184 H C 0.641 175.921 175.328 -0.081 0.000 1.169 184 H CA -0.312 55.819 56.048 0.137 0.000 1.227 184 H CB 1.736 31.533 29.762 0.059 0.000 1.607 184 H HN 0.615 nan 8.280 nan 0.000 0.534 185 I N 2.109 122.038 120.570 -1.068 0.000 2.264 185 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 185 I C 1.548 177.288 176.117 -0.628 0.000 1.111 185 I CA 1.411 62.029 61.300 -1.137 0.000 1.382 185 I CB -0.085 36.787 38.000 -1.881 0.000 1.060 185 I HN 0.650 nan 8.210 nan 0.000 0.418 186 K N 0.461 120.626 120.400 -0.393 0.000 2.152 186 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 186 K C 1.630 178.177 176.600 -0.088 0.000 1.048 186 K CA 1.702 57.890 56.287 -0.166 0.000 0.933 186 K CB -0.201 32.316 32.500 0.029 0.000 0.721 186 K HN 0.477 nan 8.250 nan 0.000 0.447 187 D N 0.911 121.297 120.400 -0.023 0.000 2.117 187 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 187 D C 1.936 178.271 176.300 0.059 0.000 0.982 187 D CA 0.998 55.039 54.000 0.068 0.000 0.828 187 D CB -0.128 40.733 40.800 0.102 0.000 0.967 187 D HN 0.206 nan 8.370 nan 0.000 0.464 188 I N 0.725 121.159 120.570 -0.226 0.000 2.286 188 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 188 I C 2.074 177.979 176.117 -0.354 0.000 1.115 188 I CA 0.804 61.785 61.300 -0.532 0.000 1.392 188 I CB -0.075 37.640 38.000 -0.475 0.000 1.065 188 I HN -0.057 nan 8.210 nan 0.000 0.418 189 L N 0.280 121.356 121.223 -0.245 0.000 2.592 189 L HA 0.087 4.427 4.340 -0.000 0.000 0.227 189 L C 1.339 178.258 176.870 0.080 0.000 1.127 189 L CA -0.270 54.475 54.840 -0.159 0.000 0.884 189 L CB -0.351 41.430 42.059 -0.464 0.000 1.065 189 L HN 0.233 nan 8.230 nan 0.000 0.457 190 S N -0.171 115.599 115.700 0.117 0.000 2.572 190 S HA 0.131 4.601 4.470 -0.000 0.000 0.279 190 S C -1.527 173.190 174.600 0.196 0.000 1.341 190 S CA -0.995 57.279 58.200 0.123 0.000 1.043 190 S CB 0.943 64.189 63.200 0.077 0.000 0.887 190 S HN -0.094 nan 8.310 nan 0.000 0.516 191 P HA -0.118 nan 4.420 nan 0.000 0.218 191 P C 1.137 178.455 177.300 0.030 0.000 1.146 191 P CA 0.861 64.058 63.100 0.160 0.000 0.820 191 P CB -0.122 31.563 31.700 -0.025 0.000 0.778 192 L N -2.858 118.336 121.223 -0.050 0.000 2.127 192 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 192 L C 2.000 178.676 176.870 -0.322 0.000 1.089 192 L CA 1.713 56.429 54.840 -0.206 0.000 0.757 192 L CB -1.359 40.519 42.059 -0.301 0.000 0.899 192 L HN -0.045 nan 8.230 nan 0.000 0.434 193 F N -0.778 119.081 119.950 -0.151 0.000 2.797 193 F HA 0.405 4.932 4.527 -0.000 0.000 0.302 193 F C 1.263 176.699 175.800 -0.607 0.000 1.130 193 F CA 0.430 58.289 58.000 -0.236 0.000 1.387 193 F CB 0.111 39.042 39.000 -0.116 0.000 1.107 193 F HN 0.075 nan 8.300 nan 0.000 0.577 194 G N -0.663 107.850 108.800 -0.478 0.000 2.321 194 G HA2 0.082 4.042 3.960 -0.000 0.000 0.339 194 G HA3 0.082 4.042 3.960 -0.000 0.000 0.339 194 G C -1.022 173.629 174.900 -0.414 0.000 1.518 194 G CA -1.227 43.312 45.100 -0.934 0.000 0.994 194 G HN -0.232 nan 8.290 nan 0.000 0.668 195 T N 1.991 116.434 114.554 -0.186 0.000 2.863 195 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 195 T C 0.668 175.286 174.700 -0.137 0.000 0.973 195 T CA -0.215 61.862 62.100 -0.039 0.000 0.994 195 T CB 0.745 69.644 68.868 0.052 0.000 0.961 195 T HN 0.620 nan 8.240 nan 0.000 0.552 196 L N 4.843 125.711 121.223 -0.592 0.000 2.540 196 L HA 0.049 4.389 4.340 -0.000 0.000 0.276 196 L C 1.024 177.696 176.870 -0.330 0.000 1.212 196 L CA 0.762 55.378 54.840 -0.374 0.000 0.893 196 L CB 0.538 42.246 42.059 -0.584 0.000 1.138 196 L HN 0.471 nan 8.230 nan 0.000 0.491 197 V N 2.069 121.925 119.914 -0.097 0.000 3.151 197 V HA 0.317 4.437 4.120 -0.000 0.000 0.241 197 V C 0.311 176.394 176.094 -0.019 0.000 1.173 197 V CA 0.975 63.242 62.300 -0.054 0.000 1.154 197 V CB 0.595 32.412 31.823 -0.010 0.000 0.898 197 V HN 0.950 nan 8.190 nan 0.000 0.473 198 S N -0.441 115.282 115.700 0.038 0.000 2.597 198 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 198 S C -0.854 173.930 174.600 0.307 0.000 1.132 198 S CA 0.005 58.285 58.200 0.133 0.000 0.835 198 S CB 1.959 65.220 63.200 0.101 0.000 1.092 198 S HN 0.658 nan 8.310 nan 0.000 0.457 199 S N 0.337 116.241 115.700 0.341 0.000 2.607 199 S HA 0.939 5.409 4.470 -0.000 0.000 0.273 199 S C -0.754 173.919 174.600 0.122 0.000 1.148 199 S CA -0.614 57.730 58.200 0.241 0.000 0.833 199 S CB 1.323 64.646 63.200 0.205 0.000 1.130 199 S HN 2.125 nan 8.310 nan 0.000 0.470 200 A N 1.258 123.928 122.820 -0.250 0.000 2.343 200 A HA 0.776 5.096 4.320 -0.000 0.000 0.316 200 A C -0.968 176.586 177.584 -0.051 0.000 1.104 200 A CA -0.677 51.176 52.037 -0.307 0.000 0.768 200 A CB 1.329 19.827 19.000 -0.836 0.000 1.213 200 A HN 0.619 nan 8.150 nan 0.000 0.456 201 Q N 1.944 121.761 119.800 0.027 0.000 2.381 201 Q HA 0.386 4.726 4.340 -0.000 0.000 0.263 201 Q C -1.650 174.516 176.000 0.275 0.000 1.030 201 Q CA 0.051 56.000 55.803 0.243 0.000 0.772 201 Q CB 1.215 30.158 28.738 0.342 0.000 1.232 201 Q HN 0.610 nan 8.270 nan 0.000 0.476 202 F N 2.175 122.266 119.950 0.235 0.000 2.411 202 F HA 0.429 4.956 4.527 -0.000 0.000 0.355 202 F C 0.933 176.923 175.800 0.317 0.000 1.117 202 F CA -0.101 58.101 58.000 0.337 0.000 1.139 202 F CB 0.886 40.057 39.000 0.285 0.000 1.120 202 F HN 0.360 nan 8.300 nan 0.000 0.493 203 N N 1.348 120.386 118.700 0.563 0.000 3.308 203 N HA 0.074 4.814 4.740 -0.000 0.000 0.276 203 N C -0.559 175.176 175.510 0.374 0.000 1.533 203 N CA -0.382 52.760 53.050 0.152 0.000 0.878 203 N CB 1.096 39.257 38.487 -0.544 0.000 1.566 203 N HN 0.477 nan 8.380 nan 0.000 0.546 204 Y N 0.343 120.653 120.300 0.017 0.000 2.382 204 Y HA 0.440 4.990 4.550 -0.000 0.000 0.292 204 Y C 0.514 176.527 175.900 0.188 0.000 1.151 204 Y CA 0.574 58.788 58.100 0.190 0.000 1.198 204 Y CB 0.012 38.535 38.460 0.104 0.000 1.195 204 Y HN 0.461 nan 8.280 nan 0.000 0.530 205 C N 2.123 121.307 119.300 -0.194 0.000 2.417 205 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 205 C C -1.396 173.475 174.990 -0.199 0.000 1.240 205 C CA -0.850 58.065 59.018 -0.172 0.000 1.632 205 C CB -0.872 26.802 27.740 -0.109 0.000 2.241 205 C HN 0.277 nan 8.230 nan 0.000 0.499 206 F N 3.373 123.323 119.950 0.000 0.000 2.565 206 F HA 0.447 4.974 4.527 -0.000 0.000 0.313 206 F C -0.065 175.771 175.800 0.060 0.000 1.091 206 F CA -0.646 57.387 58.000 0.055 0.000 0.915 206 F CB 1.365 40.380 39.000 0.025 0.000 1.208 206 F HN 0.441 nan 8.300 nan 0.000 0.453 207 D N 2.313 122.894 120.400 0.302 0.000 2.420 207 D HA 0.293 4.933 4.640 -0.000 0.000 0.255 207 D C 0.610 177.091 176.300 0.302 0.000 1.185 207 D CA -0.201 53.946 54.000 0.245 0.000 0.904 207 D CB 1.551 42.465 40.800 0.189 0.000 1.102 207 D HN 0.272 nan 8.370 nan 0.000 0.534 208 V N 3.158 123.187 119.914 0.193 0.000 2.287 208 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 208 V C 1.801 177.916 176.094 0.035 0.000 1.053 208 V CA 1.639 63.993 62.300 0.091 0.000 1.027 208 V CB -0.259 31.569 31.823 0.008 0.000 0.646 208 V HN 0.510 nan 8.190 nan 0.000 0.447 209 D N -1.173 119.312 120.400 0.142 0.000 2.104 209 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 209 D C 1.736 178.123 176.300 0.145 0.000 0.994 209 D CA 1.663 55.763 54.000 0.167 0.000 0.830 209 D CB -0.302 40.624 40.800 0.211 0.000 0.959 209 D HN 0.672 nan 8.370 nan 0.000 0.452 210 W N 1.559 122.884 121.300 0.042 0.000 2.354 210 W HA -0.183 4.477 4.660 -0.000 0.000 0.315 210 W C 2.182 178.711 176.519 0.017 0.000 1.206 210 W CA 1.025 58.396 57.345 0.043 0.000 1.290 210 W CB -0.621 28.881 29.460 0.071 0.000 1.152 210 W HN -0.029 nan 8.180 nan 0.000 0.489 211 L N 0.620 121.935 121.223 0.154 0.000 2.012 211 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 211 L C 2.278 179.069 176.870 -0.133 0.000 1.073 211 L CA 2.245 57.038 54.840 -0.079 0.000 0.748 211 L CB -1.354 40.828 42.059 0.206 0.000 0.891 211 L HN -0.006 nan 8.230 nan 0.000 0.431 212 V N -0.296 119.520 119.914 -0.163 0.000 2.392 212 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 212 V C 2.502 178.533 176.094 -0.105 0.000 1.059 212 V CA 2.087 64.259 62.300 -0.213 0.000 1.051 212 V CB -0.742 30.788 31.823 -0.488 0.000 0.658 212 V HN 0.485 nan 8.190 nan 0.000 0.455 213 K N -0.392 119.909 120.400 -0.165 0.000 2.439 213 K HA -0.108 4.212 4.320 -0.000 0.000 0.197 213 K C 2.058 178.512 176.600 -0.243 0.000 1.041 213 K CA 0.604 56.793 56.287 -0.162 0.000 0.970 213 K CB -0.058 32.349 32.500 -0.155 0.000 0.773 213 K HN 0.435 nan 8.250 nan 0.000 0.479 214 Q N -0.451 119.118 119.800 -0.385 0.000 2.389 214 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 214 Q C 0.100 175.923 176.000 -0.295 0.000 0.944 214 Q CA 0.805 56.320 55.803 -0.479 0.000 0.908 214 Q CB -0.046 28.180 28.738 -0.853 0.000 1.002 214 Q HN 0.289 nan 8.270 nan 0.000 0.493 215 Y N 1.170 121.337 120.300 -0.222 0.000 2.326 215 Y HA 0.185 4.735 4.550 -0.000 0.000 0.333 215 Y C -1.748 174.106 175.900 -0.078 0.000 1.240 215 Y CA -2.313 55.732 58.100 -0.091 0.000 1.365 215 Y CB 0.040 38.484 38.460 -0.026 0.000 1.289 215 Y HN -0.063 nan 8.280 nan 0.000 0.548 216 P HA 0.088 nan 4.420 nan 0.000 0.271 216 P C -2.111 175.148 177.300 -0.069 0.000 1.216 216 P CA -1.085 61.960 63.100 -0.092 0.000 0.776 216 P CB 0.632 32.146 31.700 -0.309 0.000 0.881 217 P HA -0.285 nan 4.420 nan 0.000 0.219 217 P C 1.326 178.603 177.300 -0.038 0.000 1.158 217 P CA 1.760 64.830 63.100 -0.050 0.000 0.895 217 P CB -0.303 31.359 31.700 -0.064 0.000 0.792 218 E N -1.429 118.692 120.200 -0.133 0.000 2.409 218 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 218 E C 0.877 177.587 176.600 0.183 0.000 1.024 218 E CA 1.120 57.481 56.400 -0.065 0.000 0.861 218 E CB -0.751 28.835 29.700 -0.189 0.000 0.788 218 E HN 0.274 nan 8.360 nan 0.000 0.521 219 F N 0.775 120.763 119.950 0.062 0.000 2.682 219 F HA 0.368 4.895 4.527 -0.000 0.000 0.308 219 F C 1.804 177.621 175.800 0.028 0.000 1.093 219 F CA -0.816 57.235 58.000 0.085 0.000 1.244 219 F CB -0.029 39.075 39.000 0.173 0.000 1.052 219 F HN -0.089 nan 8.300 nan 0.000 0.573 220 R N 0.394 120.989 120.500 0.158 0.000 2.285 220 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 220 R C 1.262 177.543 176.300 -0.032 0.000 1.068 220 R CA 0.817 56.922 56.100 0.007 0.000 1.004 220 R CB -0.077 30.234 30.300 0.018 0.000 0.873 220 R HN 0.201 nan 8.270 nan 0.000 0.467 221 K N -0.087 120.328 120.400 0.024 0.000 2.358 221 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 221 K C -0.126 176.474 176.600 -0.000 0.000 1.030 221 K CA -0.117 56.178 56.287 0.015 0.000 1.097 221 K CB 0.652 33.175 32.500 0.038 0.000 0.862 221 K HN -0.109 nan 8.250 nan 0.000 0.534 222 K N 1.753 122.149 120.400 -0.007 0.000 2.258 222 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 222 K C -2.603 173.969 176.600 -0.048 0.000 1.007 222 K CA -2.114 54.164 56.287 -0.014 0.000 0.941 222 K CB -0.049 32.444 32.500 -0.011 0.000 0.966 222 K HN -0.148 nan 8.250 nan 0.000 0.480 223 P HA 0.097 nan 4.420 nan 0.000 0.266 223 P C -0.448 176.852 177.300 0.000 0.000 1.195 223 P CA 0.467 63.563 63.100 -0.006 0.000 0.768 223 P CB 0.380 32.089 31.700 0.016 0.000 0.838 224 I N 2.540 123.099 120.570 -0.020 0.000 2.607 224 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 224 I C -0.856 175.260 176.117 -0.001 0.000 1.129 224 I CA -0.979 60.307 61.300 -0.023 0.000 1.042 224 I CB 2.090 39.998 38.000 -0.152 0.000 1.242 224 I HN 0.127 nan 8.210 nan 0.000 0.421 225 L N 7.468 128.708 121.223 0.029 0.000 2.313 225 L HA 0.570 4.909 4.340 -0.000 0.000 0.283 225 L C -1.232 175.568 176.870 -0.116 0.000 1.013 225 L CA -0.176 54.646 54.840 -0.031 0.000 0.816 225 L CB 1.295 43.373 42.059 0.032 0.000 1.236 225 L HN 0.441 nan 8.230 nan 0.000 0.419 226 L N 6.332 127.457 121.223 -0.164 0.000 2.257 226 L HA 0.489 4.829 4.340 -0.000 0.000 0.290 226 L C -0.685 176.028 176.870 -0.261 0.000 1.044 226 L CA -0.824 53.883 54.840 -0.221 0.000 0.810 226 L CB 1.530 43.313 42.059 -0.460 0.000 1.193 226 L HN 0.341 nan 8.230 nan 0.000 0.425 227 V N 4.000 123.740 119.914 -0.289 0.000 2.347 227 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 227 V C 0.014 175.972 176.094 -0.226 0.000 1.021 227 V CA -0.507 61.512 62.300 -0.469 0.000 0.847 227 V CB 0.830 32.033 31.823 -1.033 0.000 0.990 227 V HN 0.769 nan 8.190 nan 0.000 0.444 228 H N 2.661 121.517 119.070 -0.357 0.000 2.931 228 H HA 0.633 5.189 4.556 -0.000 0.000 0.331 228 H C 0.242 175.434 175.328 -0.226 0.000 1.273 228 H CA -0.528 55.422 56.048 -0.163 0.000 1.171 228 H CB 2.363 32.059 29.762 -0.110 0.000 1.898 228 H HN 0.489 nan 8.280 nan 0.000 0.562 229 G N 0.044 108.902 108.800 0.098 0.000 3.596 229 G HA2 0.075 4.035 3.960 -0.000 0.000 0.274 229 G HA3 0.075 4.035 3.960 -0.000 0.000 0.274 229 G C -0.559 174.496 174.900 0.258 0.000 1.007 229 G CA -0.253 44.911 45.100 0.107 0.000 0.825 229 G HN 0.507 nan 8.290 nan 0.000 0.508 230 D N 1.436 122.121 120.400 0.474 0.000 2.414 230 D HA 0.284 4.924 4.640 -0.000 0.000 0.242 230 D C 0.345 176.787 176.300 0.236 0.000 1.129 230 D CA 0.762 54.941 54.000 0.298 0.000 0.885 230 D CB 1.398 42.296 40.800 0.164 0.000 1.198 230 D HN 0.193 nan 8.370 nan 0.000 0.437 231 K N 1.610 122.104 120.400 0.157 0.000 2.350 231 K HA 0.524 4.844 4.320 -0.000 0.000 0.241 231 K C 0.683 177.339 176.600 0.093 0.000 0.994 231 K CA -0.845 55.513 56.287 0.117 0.000 0.839 231 K CB 2.502 35.055 32.500 0.089 0.000 1.244 231 K HN 0.303 nan 8.250 nan 0.000 0.443 232 R N 0.504 121.047 120.500 0.071 0.000 3.793 232 R HA -0.341 3.999 4.340 -0.000 0.000 0.464 232 R C 1.368 177.704 176.300 0.059 0.000 0.241 232 R CA 1.906 58.038 56.100 0.053 0.000 1.464 232 R CB -1.298 29.029 30.300 0.045 0.000 0.954 232 R HN 0.731 nan 8.270 nan 0.000 0.583 233 E N 0.531 120.764 120.200 0.054 0.000 2.051 233 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 233 E C 1.998 178.646 176.600 0.081 0.000 0.991 233 E CA 1.770 58.205 56.400 0.058 0.000 0.799 233 E CB -0.302 29.423 29.700 0.042 0.000 0.748 233 E HN 0.543 nan 8.360 nan 0.000 0.449 234 A N 1.205 124.069 122.820 0.074 0.000 1.917 234 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 234 A C 2.121 179.761 177.584 0.093 0.000 1.182 234 A CA 2.106 54.193 52.037 0.082 0.000 0.633 234 A CB -0.572 18.470 19.000 0.071 0.000 0.819 234 A HN 0.201 nan 8.150 nan 0.000 0.448 235 K N -0.387 120.071 120.400 0.098 0.000 2.057 235 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 235 K C 2.126 178.828 176.600 0.171 0.000 1.049 235 K CA 1.301 57.659 56.287 0.119 0.000 0.931 235 K CB -0.355 32.253 32.500 0.179 0.000 0.714 235 K HN 0.361 nan 8.250 nan 0.000 0.440 236 A N 0.410 123.308 122.820 0.129 0.000 1.902 236 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 236 A C 1.952 179.610 177.584 0.124 0.000 1.181 236 A CA 1.903 54.006 52.037 0.110 0.000 0.623 236 A CB -0.918 18.121 19.000 0.065 0.000 0.818 236 A HN 0.614 nan 8.150 nan 0.000 0.443 237 H N -0.655 118.432 119.070 0.028 0.000 2.353 237 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 237 H C 1.772 177.091 175.328 -0.015 0.000 1.090 237 H CA 1.864 57.918 56.048 0.011 0.000 1.327 237 H CB -0.251 29.513 29.762 0.004 0.000 1.383 237 H HN 0.312 nan 8.280 nan 0.000 0.508 238 L N -0.040 121.136 121.223 -0.078 0.000 2.017 238 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 238 L C 2.223 178.933 176.870 -0.267 0.000 1.073 238 L CA 1.889 56.576 54.840 -0.256 0.000 0.745 238 L CB -0.889 40.917 42.059 -0.422 0.000 0.894 238 L HN 0.445 nan 8.230 nan 0.000 0.432 239 H N -0.722 118.247 119.070 -0.168 0.000 2.387 239 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 239 H C 2.062 177.330 175.328 -0.099 0.000 1.099 239 H CA 1.461 57.439 56.048 -0.116 0.000 1.315 239 H CB -0.080 29.640 29.762 -0.070 0.000 1.380 239 H HN 0.527 nan 8.280 nan 0.000 0.513 240 A N 1.027 123.844 122.820 -0.005 0.000 1.930 240 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 240 A C 2.375 179.906 177.584 -0.089 0.000 1.175 240 A CA 1.206 53.216 52.037 -0.046 0.000 0.627 240 A CB -0.405 18.562 19.000 -0.055 0.000 0.815 240 A HN 0.433 nan 8.150 nan 0.000 0.443 241 Q N -0.846 118.852 119.800 -0.171 0.000 2.084 241 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 241 Q C 2.326 178.343 176.000 0.028 0.000 0.978 241 Q CA 1.519 57.254 55.803 -0.112 0.000 0.844 241 Q CB -0.293 28.343 28.738 -0.171 0.000 0.898 241 Q HN 0.693 nan 8.270 nan 0.000 0.426 242 A N 0.748 123.560 122.820 -0.013 0.000 2.021 242 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 242 A C 1.906 179.552 177.584 0.103 0.000 1.163 242 A CA 1.020 53.103 52.037 0.078 0.000 0.676 242 A CB -0.180 18.771 19.000 -0.081 0.000 0.818 242 A HN 0.141 nan 8.150 nan 0.000 0.453 243 K N 0.947 121.360 120.400 0.022 0.000 2.097 243 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 243 K C -1.025 175.542 176.600 -0.055 0.000 1.052 243 K CA 2.523 58.809 56.287 -0.002 0.000 0.932 243 K CB -1.448 31.045 32.500 -0.012 0.000 0.716 243 K HN 0.396 nan 8.250 nan 0.000 0.455 244 P HA -0.097 nan 4.420 nan 0.000 0.222 244 P C -0.584 176.427 177.300 -0.481 0.000 1.147 244 P CA 1.055 63.939 63.100 -0.360 0.000 0.790 244 P CB 0.037 31.412 31.700 -0.541 0.000 0.780 245 Y N -0.377 119.899 120.300 -0.040 0.000 2.434 245 Y HA 0.204 4.754 4.550 -0.000 0.000 0.341 245 Y C 1.516 177.390 175.900 -0.043 0.000 0.965 245 Y CA -0.504 57.570 58.100 -0.044 0.000 1.205 245 Y CB 0.391 38.816 38.460 -0.058 0.000 1.121 245 Y HN -0.100 nan 8.280 nan 0.000 0.507 246 E N 1.598 121.837 120.200 0.065 0.000 2.153 246 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 246 E C 1.351 177.972 176.600 0.035 0.000 0.988 246 E CA 1.249 57.669 56.400 0.034 0.000 0.811 246 E CB 0.069 29.777 29.700 0.013 0.000 0.746 246 E HN 0.693 nan 8.360 nan 0.000 0.466 247 N N 0.947 119.673 118.700 0.043 0.000 2.461 247 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 247 N C 0.274 175.778 175.510 -0.009 0.000 1.134 247 N CA 0.369 53.425 53.050 0.011 0.000 0.878 247 N CB 0.164 38.648 38.487 -0.005 0.000 0.972 247 N HN 0.134 nan 8.380 nan 0.000 0.456 248 I N 1.015 121.586 120.570 0.003 0.000 2.336 248 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 248 I C -0.111 175.985 176.117 -0.034 0.000 0.991 248 I CA -0.408 60.871 61.300 -0.035 0.000 1.227 248 I CB 1.519 39.489 38.000 -0.050 0.000 1.366 248 I HN -0.081 nan 8.210 nan 0.000 0.466 249 S N 6.233 121.907 115.700 -0.045 0.000 2.607 249 S HA 0.759 5.229 4.470 -0.000 0.000 0.303 249 S C -0.707 173.839 174.600 -0.091 0.000 1.086 249 S CA -0.615 57.560 58.200 -0.041 0.000 0.995 249 S CB 2.046 65.241 63.200 -0.009 0.000 1.084 249 S HN 0.232 nan 8.310 nan 0.000 0.507 250 L N 1.111 122.281 121.223 -0.088 0.000 2.362 250 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 250 L C -0.695 176.139 176.870 -0.060 0.000 1.002 250 L CA -0.371 54.400 54.840 -0.116 0.000 0.818 250 L CB 1.724 43.646 42.059 -0.228 0.000 1.298 250 L HN 0.824 nan 8.230 nan 0.000 0.420 251 C N 2.812 122.034 119.300 -0.129 0.000 2.346 251 C HA 0.461 4.921 4.460 -0.000 0.000 0.326 251 C C -0.260 174.474 174.990 -0.428 0.000 1.224 251 C CA -0.631 58.269 59.018 -0.196 0.000 1.408 251 C CB 0.757 28.358 27.740 -0.233 0.000 2.089 251 C HN 0.895 nan 8.230 nan 0.000 0.456 252 Q N 4.841 124.424 119.800 -0.362 0.000 2.361 252 Q HA 0.536 4.876 4.340 -0.000 0.000 0.250 252 Q C 0.195 176.000 176.000 -0.325 0.000 1.023 252 Q CA -0.171 55.287 55.803 -0.575 0.000 0.915 252 Q CB 1.092 29.711 28.738 -0.199 0.000 1.238 252 Q HN 0.957 nan 8.270 nan 0.000 0.451 253 A N 4.878 127.454 122.820 -0.406 0.000 2.488 253 A HA 0.121 4.441 4.320 -0.000 0.000 0.249 253 A C -0.121 177.428 177.584 -0.059 0.000 1.083 253 A CA -0.287 51.615 52.037 -0.224 0.000 0.768 253 A CB 0.074 18.733 19.000 -0.569 0.000 1.017 253 A HN 0.835 nan 8.150 nan 0.000 0.496 254 K N 2.181 122.614 120.400 0.056 0.000 2.401 254 K HA 0.402 4.722 4.320 -0.000 0.000 0.278 254 K C -1.140 175.560 176.600 0.167 0.000 1.018 254 K CA 0.059 56.396 56.287 0.084 0.000 0.981 254 K CB 0.417 32.953 32.500 0.060 0.000 0.933 254 K HN 0.487 nan 8.250 nan 0.000 0.477 255 L N 3.743 125.033 121.223 0.112 0.000 2.495 255 L HA 0.151 4.491 4.340 -0.000 0.000 0.248 255 L C -0.389 176.493 176.870 0.020 0.000 1.229 255 L CA -0.530 54.372 54.840 0.104 0.000 0.942 255 L CB 1.160 43.308 42.059 0.148 0.000 1.242 255 L HN 0.760 nan 8.230 nan 0.000 0.484 256 D N 1.470 121.861 120.400 -0.016 0.000 2.363 256 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 256 D C 0.614 176.876 176.300 -0.062 0.000 1.020 256 D CA 0.845 54.821 54.000 -0.040 0.000 0.892 256 D CB 0.635 41.408 40.800 -0.045 0.000 0.900 256 D HN 0.330 nan 8.370 nan 0.000 0.531 257 I N 0.876 121.406 120.570 -0.066 0.000 2.441 257 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 257 I C 0.344 176.411 176.117 -0.083 0.000 0.994 257 I CA -1.192 60.064 61.300 -0.072 0.000 1.144 257 I CB 1.825 39.783 38.000 -0.070 0.000 1.314 257 I HN -0.193 nan 8.210 nan 0.000 0.445 258 A N 5.084 127.821 122.820 -0.139 0.000 2.531 258 A HA 0.253 4.573 4.320 -0.000 0.000 0.236 258 A C 0.142 177.605 177.584 -0.202 0.000 1.062 258 A CA 0.266 52.093 52.037 -0.351 0.000 0.760 258 A CB -0.494 18.183 19.000 -0.538 0.000 0.995 258 A HN 0.759 nan 8.150 nan 0.000 0.501 259 F N -0.851 119.115 119.950 0.026 0.000 3.018 259 F HA -0.189 4.338 4.527 -0.000 0.000 0.287 259 F C 1.148 176.962 175.800 0.024 0.000 0.813 259 F CA 0.779 58.797 58.000 0.029 0.000 1.209 259 F CB -1.800 37.207 39.000 0.011 0.000 1.321 259 F HN 0.906 nan 8.300 nan 0.000 0.477 260 G N -0.216 108.659 108.800 0.124 0.000 2.462 260 G HA2 0.695 4.655 3.960 -0.000 0.000 0.319 260 G HA3 0.695 4.655 3.960 -0.000 0.000 0.319 260 G C -0.179 174.818 174.900 0.162 0.000 1.171 260 G CA 0.130 45.295 45.100 0.108 0.000 0.920 260 G HN 0.529 nan 8.290 nan 0.000 0.499 261 T N -2.858 111.805 114.554 0.182 0.000 2.883 261 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 261 T C -0.938 173.998 174.700 0.393 0.000 1.158 261 T CA -0.795 61.475 62.100 0.282 0.000 1.007 261 T CB 1.892 70.864 68.868 0.174 0.000 1.186 261 T HN 0.617 nan 8.240 nan 0.000 0.499 262 H N 1.575 120.882 119.070 0.395 0.000 2.818 262 H HA 0.232 4.788 4.556 -0.000 0.000 0.269 262 H C 0.251 175.833 175.328 0.423 0.000 1.277 262 H CA -0.081 56.185 56.048 0.363 0.000 1.290 262 H CB 0.059 29.927 29.762 0.175 0.000 1.479 262 H HN 0.855 nan 8.280 nan 0.000 0.507 263 H N 3.227 122.297 119.070 0.001 0.000 2.563 263 H HA 0.048 4.604 4.556 -0.000 0.000 0.264 263 H C -0.025 175.259 175.328 -0.072 0.000 0.957 263 H CA 0.101 56.126 56.048 -0.038 0.000 1.173 263 H CB 0.829 30.523 29.762 -0.113 0.000 1.420 263 H HN 0.459 nan 8.280 nan 0.000 0.551 264 T N 2.425 116.878 114.554 -0.168 0.000 2.933 264 T HA -0.009 4.341 4.350 -0.000 0.000 0.306 264 T C 0.048 174.710 174.700 -0.063 0.000 1.045 264 T CA 0.648 62.677 62.100 -0.117 0.000 1.143 264 T CB 0.386 69.243 68.868 -0.019 0.000 1.003 264 T HN 0.253 nan 8.240 nan 0.000 0.540 265 K N 3.634 123.966 120.400 -0.114 0.000 2.559 265 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 265 K C -0.544 175.986 176.600 -0.117 0.000 0.958 265 K CA -0.412 55.754 56.287 -0.201 0.000 0.901 265 K CB 1.669 33.857 32.500 -0.520 0.000 1.124 265 K HN 0.548 nan 8.250 nan 0.000 0.437 266 M N 3.135 122.841 119.600 0.177 0.000 2.465 266 M HA 0.477 4.957 4.480 -0.000 0.000 0.284 266 M C -2.070 174.441 176.300 0.351 0.000 1.212 266 M CA -0.578 54.865 55.300 0.239 0.000 0.910 266 M CB 2.309 34.866 32.600 -0.072 0.000 1.725 266 M HN 0.549 nan 8.290 nan 0.000 0.477 267 M N 4.824 124.573 119.600 0.248 0.000 2.321 267 M HA 0.512 4.992 4.480 -0.000 0.000 0.315 267 M C -1.586 174.721 176.300 0.011 0.000 1.052 267 M CA -0.572 54.814 55.300 0.143 0.000 0.936 267 M CB 2.145 34.777 32.600 0.053 0.000 1.639 267 M HN 0.562 nan 8.290 nan 0.000 0.433 268 L N 5.100 126.250 121.223 -0.121 0.000 2.287 268 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 268 L C -1.111 175.591 176.870 -0.280 0.000 1.022 268 L CA -0.582 54.083 54.840 -0.290 0.000 0.814 268 L CB 1.066 42.687 42.059 -0.730 0.000 1.217 268 L HN 0.642 nan 8.230 nan 0.000 0.420 269 L N 5.191 126.297 121.223 -0.195 0.000 2.342 269 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 269 L C -0.697 175.910 176.870 -0.438 0.000 0.997 269 L CA -0.576 54.086 54.840 -0.296 0.000 0.838 269 L CB 2.012 43.813 42.059 -0.430 0.000 1.224 269 L HN 0.397 nan 8.230 nan 0.000 0.416 270 L N 4.309 125.449 121.223 -0.139 0.000 2.264 270 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 270 L C -0.908 175.852 176.870 -0.183 0.000 1.044 270 L CA 0.193 54.966 54.840 -0.112 0.000 0.807 270 L CB 0.418 42.523 42.059 0.076 0.000 1.192 270 L HN 0.255 nan 8.230 nan 0.000 0.425 271 Y N 2.011 122.351 120.300 0.067 0.000 2.730 271 Y HA 0.437 4.987 4.550 -0.000 0.000 0.325 271 Y C 1.231 177.158 175.900 0.047 0.000 1.132 271 Y CA -0.841 57.271 58.100 0.019 0.000 1.206 271 Y CB 0.718 39.194 38.460 0.027 0.000 1.390 271 Y HN 0.586 nan 8.280 nan 0.000 0.555 272 E N -0.005 120.327 120.200 0.220 0.000 2.112 272 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 272 E C 0.899 177.591 176.600 0.153 0.000 0.979 272 E CA 1.321 57.803 56.400 0.137 0.000 0.814 272 E CB 0.073 29.823 29.700 0.084 0.000 0.762 272 E HN 0.646 nan 8.360 nan 0.000 0.460 273 E N -0.045 120.257 120.200 0.171 0.000 2.435 273 E HA 0.121 4.471 4.350 -0.000 0.000 0.195 273 E C 0.628 177.362 176.600 0.224 0.000 1.029 273 E CA 0.531 57.018 56.400 0.145 0.000 0.865 273 E CB 0.779 30.520 29.700 0.068 0.000 0.833 273 E HN 0.269 nan 8.360 nan 0.000 0.510 274 G N -0.494 108.507 108.800 0.335 0.000 2.398 274 G HA2 0.251 4.211 3.960 -0.000 0.000 0.251 274 G HA3 0.251 4.211 3.960 -0.000 0.000 0.251 274 G C -2.063 173.029 174.900 0.320 0.000 1.277 274 G CA -0.637 44.704 45.100 0.402 0.000 0.927 274 G HN 0.072 nan 8.290 nan 0.000 0.477 275 L N 0.181 121.530 121.223 0.209 0.000 2.401 275 L HA 0.948 5.288 4.340 -0.000 0.000 0.266 275 L C -0.230 176.680 176.870 0.068 0.000 0.991 275 L CA -0.704 54.118 54.840 -0.030 0.000 0.818 275 L CB 2.120 43.963 42.059 -0.359 0.000 1.321 275 L HN 0.853 nan 8.230 nan 0.000 0.413 276 R N 3.255 123.710 120.500 -0.075 0.000 2.686 276 R HA 0.836 5.176 4.340 -0.000 0.000 0.286 276 R C -1.897 174.382 176.300 -0.035 0.000 0.969 276 R CA -0.696 55.354 56.100 -0.084 0.000 0.898 276 R CB 2.146 32.440 30.300 -0.010 0.000 1.183 276 R HN 0.561 nan 8.270 nan 0.000 0.456 277 V N 4.326 124.248 119.914 0.015 0.000 2.495 277 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 277 V C -0.668 175.453 176.094 0.044 0.000 1.031 277 V CA -0.698 61.686 62.300 0.140 0.000 0.871 277 V CB 1.924 34.020 31.823 0.456 0.000 0.988 277 V HN 0.489 nan 8.190 nan 0.000 0.432 278 V N 6.464 126.437 119.914 0.098 0.000 2.443 278 V HA 0.523 4.643 4.120 -0.000 0.000 0.293 278 V C -0.401 175.897 176.094 0.340 0.000 1.021 278 V CA -0.341 62.031 62.300 0.121 0.000 0.848 278 V CB 1.666 33.481 31.823 -0.013 0.000 0.998 278 V HN 0.689 nan 8.190 nan 0.000 0.424 279 I N 5.990 126.859 120.570 0.498 0.000 2.362 279 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 279 I C 0.088 176.519 176.117 0.523 0.000 0.994 279 I CA -0.194 61.391 61.300 0.475 0.000 1.158 279 I CB 1.173 39.447 38.000 0.457 0.000 1.315 279 I HN 0.950 nan 8.210 nan 0.000 0.451 280 H N 1.462 120.675 119.070 0.238 0.000 3.199 280 H HA 0.565 5.121 4.556 -0.000 0.000 0.292 280 H C 0.175 175.587 175.328 0.139 0.000 1.600 280 H CA -0.376 55.797 56.048 0.207 0.000 1.235 280 H CB 1.242 31.095 29.762 0.151 0.000 1.839 280 H HN 0.329 nan 8.280 nan 0.000 0.623 281 T N -2.381 112.194 114.554 0.035 0.000 3.003 281 T HA 0.305 4.655 4.350 -0.000 0.000 0.261 281 T C -0.035 174.672 174.700 0.012 0.000 1.003 281 T CA -0.167 61.918 62.100 -0.025 0.000 0.917 281 T CB -0.232 68.681 68.868 0.074 0.000 1.084 281 T HN 0.408 nan 8.240 nan 0.000 0.522 282 S N 2.824 118.498 115.700 -0.044 0.000 2.562 282 S HA 0.420 4.890 4.470 -0.000 0.000 0.275 282 S C 0.086 174.677 174.600 -0.016 0.000 1.281 282 S CA -0.825 57.272 58.200 -0.172 0.000 1.045 282 S CB 0.647 63.354 63.200 -0.822 0.000 0.962 282 S HN 0.367 nan 8.310 nan 0.000 0.503 283 N N 1.416 120.055 118.700 -0.102 0.000 2.467 283 N HA 0.160 4.900 4.740 -0.000 0.000 0.262 283 N C -0.369 175.212 175.510 0.118 0.000 1.234 283 N CA -0.125 52.900 53.050 -0.043 0.000 0.952 283 N CB 0.513 38.942 38.487 -0.097 0.000 1.158 283 N HN 0.496 nan 8.380 nan 0.000 0.463 284 L N 3.165 124.408 121.223 0.032 0.000 2.480 284 L HA 0.315 4.655 4.340 -0.000 0.000 0.243 284 L C 0.221 177.126 176.870 0.058 0.000 1.315 284 L CA -0.076 54.909 54.840 0.242 0.000 1.231 284 L CB -0.938 41.229 42.059 0.180 0.000 1.444 284 L HN 0.332 nan 8.230 nan 0.000 0.409 285 I N -4.944 115.456 120.570 -0.284 0.000 2.802 285 I HA 0.286 4.456 4.170 -0.000 0.000 0.298 285 I C 1.208 176.677 176.117 -1.080 0.000 1.176 285 I CA -0.878 60.034 61.300 -0.646 0.000 1.025 285 I CB 1.697 39.535 38.000 -0.271 0.000 1.243 285 I HN 0.134 nan 8.210 nan 0.000 0.424 286 H N 4.442 122.595 119.070 -1.527 0.000 2.321 286 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 286 H C 1.762 176.920 175.328 -0.283 0.000 1.102 286 H CA 3.016 58.457 56.048 -1.013 0.000 1.266 286 H CB 0.345 29.715 29.762 -0.653 0.000 1.363 286 H HN 0.868 nan 8.280 nan 0.000 0.492 287 A N 0.546 123.292 122.820 -0.123 0.000 1.972 287 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 287 A C 2.048 179.581 177.584 -0.085 0.000 1.169 287 A CA 1.757 53.781 52.037 -0.023 0.000 0.635 287 A CB -0.408 18.594 19.000 0.003 0.000 0.810 287 A HN 0.458 nan 8.150 nan 0.000 0.446 288 D N -2.232 118.074 120.400 -0.157 0.000 2.348 288 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 288 D C 0.697 176.830 176.300 -0.278 0.000 0.970 288 D CA 0.774 54.617 54.000 -0.262 0.000 0.889 288 D CB -0.119 40.459 40.800 -0.369 0.000 0.912 288 D HN 0.753 nan 8.370 nan 0.000 0.524 289 W N -1.515 119.710 121.300 -0.125 0.000 2.862 289 W HA 0.216 4.876 4.660 -0.000 0.000 0.376 289 W C 1.651 178.213 176.519 0.072 0.000 1.028 289 W CA -0.449 56.899 57.345 0.005 0.000 1.757 289 W CB -0.047 29.451 29.460 0.065 0.000 1.128 289 W HN 0.013 nan 8.180 nan 0.000 0.566 290 H N 0.509 119.583 119.070 0.007 0.000 2.297 290 H HA 0.161 4.717 4.556 -0.000 0.000 0.317 290 H C 1.013 176.354 175.328 0.021 0.000 1.062 290 H CA 1.692 57.723 56.048 -0.028 0.000 1.431 290 H CB 0.274 29.958 29.762 -0.130 0.000 1.452 290 H HN -0.011 nan 8.280 nan 0.000 0.565 291 Q N 0.399 120.147 119.800 -0.087 0.000 2.158 291 Q HA 0.265 4.605 4.340 -0.000 0.000 0.306 291 Q C -0.790 175.150 176.000 -0.100 0.000 0.878 291 Q CA -0.167 55.545 55.803 -0.152 0.000 1.136 291 Q CB 1.459 30.085 28.738 -0.188 0.000 1.253 291 Q HN 0.231 nan 8.270 nan 0.000 0.441 292 K N 0.413 120.758 120.400 -0.092 0.000 2.281 292 K HA 0.477 4.797 4.320 -0.000 0.000 0.242 292 K C -0.425 176.119 176.600 -0.093 0.000 0.971 292 K CA -0.671 55.541 56.287 -0.125 0.000 0.834 292 K CB 1.875 34.283 32.500 -0.152 0.000 1.181 292 K HN -0.160 nan 8.250 nan 0.000 0.435 293 T N 3.021 117.509 114.554 -0.109 0.000 2.729 293 T HA 0.172 4.522 4.350 -0.000 0.000 0.296 293 T C -0.489 174.196 174.700 -0.025 0.000 0.928 293 T CA -0.456 61.639 62.100 -0.009 0.000 1.045 293 T CB 0.420 69.358 68.868 0.116 0.000 0.902 293 T HN 0.269 nan 8.240 nan 0.000 0.500 294 Q N 1.474 121.267 119.800 -0.011 0.000 2.413 294 Q HA 0.643 4.983 4.340 -0.000 0.000 0.276 294 Q C -0.098 175.929 176.000 0.045 0.000 1.099 294 Q CA -0.892 54.901 55.803 -0.016 0.000 0.814 294 Q CB 2.738 31.360 28.738 -0.193 0.000 1.379 294 Q HN 0.766 nan 8.270 nan 0.000 0.436 295 G N 0.694 109.579 108.800 0.141 0.000 2.432 295 G HA2 0.775 4.735 3.960 -0.000 0.000 0.331 295 G HA3 0.775 4.735 3.960 -0.000 0.000 0.331 295 G C -0.792 174.275 174.900 0.278 0.000 1.170 295 G CA -0.419 44.824 45.100 0.238 0.000 0.943 295 G HN 0.425 nan 8.290 nan 0.000 0.483 296 I N 0.124 120.855 120.570 0.268 0.000 2.619 296 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 296 I C -1.523 174.953 176.117 0.599 0.000 1.100 296 I CA -0.638 60.888 61.300 0.376 0.000 1.043 296 I CB 2.876 41.001 38.000 0.209 0.000 1.239 296 I HN 0.593 nan 8.210 nan 0.000 0.420 297 W N 7.914 129.488 121.300 0.457 0.000 2.471 297 W HA 0.667 5.327 4.660 -0.000 0.000 0.318 297 W C -2.060 174.659 176.519 0.334 0.000 1.034 297 W CA -0.872 56.772 57.345 0.498 0.000 1.224 297 W CB 1.227 30.978 29.460 0.485 0.000 1.335 297 W HN 0.220 nan 8.180 nan 0.000 0.452 298 L N 6.398 127.285 121.223 -0.560 0.000 2.272 298 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 298 L C 0.684 176.787 176.870 -1.277 0.000 1.032 298 L CA -0.293 54.143 54.840 -0.674 0.000 0.810 298 L CB 1.205 43.116 42.059 -0.247 0.000 1.205 298 L HN 0.525 nan 8.230 nan 0.000 0.422 299 S N 6.024 120.944 115.700 -1.300 0.000 2.614 299 S HA 0.619 5.089 4.470 -0.000 0.000 0.265 299 S C -2.346 171.866 174.600 -0.646 0.000 1.303 299 S CA -0.955 56.555 58.200 -1.150 0.000 1.000 299 S CB 0.718 63.507 63.200 -0.685 0.000 0.935 299 S HN 0.483 nan 8.310 nan 0.000 0.551 300 P HA 0.214 nan 4.420 nan 0.000 0.275 300 P C -0.596 176.383 177.300 -0.536 0.000 1.266 300 P CA -0.729 62.150 63.100 -0.369 0.000 0.793 300 P CB 0.250 31.841 31.700 -0.182 0.000 1.074 301 L N 1.454 122.541 121.223 -0.226 0.000 2.369 301 L HA 0.198 4.538 4.340 -0.000 0.000 0.279 301 L C -0.813 176.037 176.870 -0.033 0.000 1.108 301 L CA -0.268 54.514 54.840 -0.096 0.000 0.852 301 L CB -1.261 40.820 42.059 0.036 0.000 1.169 301 L HN 0.102 nan 8.230 nan 0.000 0.452 302 Y N 7.167 127.556 120.300 0.148 0.000 2.365 302 Y HA 0.432 4.982 4.550 -0.000 0.000 0.340 302 Y C -1.932 174.123 175.900 0.257 0.000 1.016 302 Y CA -2.904 55.301 58.100 0.174 0.000 1.196 302 Y CB -0.055 38.510 38.460 0.176 0.000 1.167 302 Y HN 0.551 nan 8.280 nan 0.000 0.509 303 P HA 0.135 nan 4.420 nan 0.000 0.276 303 P C -0.145 177.271 177.300 0.194 0.000 1.244 303 P CA -0.557 62.693 63.100 0.251 0.000 0.801 303 P CB 1.008 32.799 31.700 0.152 0.000 1.006 304 R N 1.695 122.221 120.500 0.044 0.000 2.543 304 R HA 0.316 4.656 4.340 -0.000 0.000 0.277 304 R C 0.367 176.601 176.300 -0.109 0.000 1.074 304 R CA -0.502 55.456 56.100 -0.237 0.000 1.076 304 R CB -0.271 29.910 30.300 -0.199 0.000 0.993 304 R HN 0.536 nan 8.270 nan 0.000 0.459 305 I N 2.045 122.537 120.570 -0.130 0.000 2.519 305 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 305 I C 0.783 176.857 176.117 -0.071 0.000 1.047 305 I CA -0.384 60.881 61.300 -0.058 0.000 1.381 305 I CB 1.218 39.199 38.000 -0.032 0.000 1.417 305 I HN 0.523 nan 8.210 nan 0.000 0.540 306 A N 4.433 127.221 122.820 -0.054 0.000 2.545 306 A HA -0.004 4.316 4.320 -0.000 0.000 0.253 306 A C 0.869 178.399 177.584 -0.091 0.000 1.074 306 A CA -0.111 51.889 52.037 -0.061 0.000 0.760 306 A CB -0.270 18.702 19.000 -0.047 0.000 1.005 306 A HN 0.902 nan 8.150 nan 0.000 0.506 307 D N 2.990 123.339 120.400 -0.085 0.000 2.192 307 D HA -0.225 4.415 4.640 -0.000 0.000 0.189 307 D C 2.001 178.207 176.300 -0.157 0.000 1.007 307 D CA 2.643 56.583 54.000 -0.100 0.000 0.859 307 D CB -0.070 40.689 40.800 -0.069 0.000 0.936 307 D HN 0.706 nan 8.370 nan 0.000 0.447 308 G N -0.596 108.124 108.800 -0.134 0.000 2.471 308 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 308 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 308 G C 0.653 175.393 174.900 -0.267 0.000 1.125 308 G CA 0.717 45.718 45.100 -0.164 0.000 0.775 308 G HN 0.224 nan 8.290 nan 0.000 0.548 309 T N 0.886 115.303 114.554 -0.229 0.000 2.868 309 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 309 T C -0.546 173.944 174.700 -0.350 0.000 1.028 309 T CA 0.043 62.020 62.100 -0.204 0.000 1.059 309 T CB 0.965 69.782 68.868 -0.086 0.000 0.991 309 T HN 0.163 nan 8.240 nan 0.000 0.531 310 H N 2.215 121.288 119.070 0.006 0.000 2.854 310 H HA 0.420 4.976 4.556 -0.000 0.000 0.275 310 H C -0.236 175.099 175.328 0.012 0.000 1.198 310 H CA -0.429 55.624 56.048 0.007 0.000 1.489 310 H CB 0.631 30.395 29.762 0.004 0.000 1.519 310 H HN 0.452 nan 8.280 nan 0.000 0.503 311 K N 0.308 120.778 120.400 0.116 0.000 2.443 311 K HA 0.233 4.553 4.320 -0.000 0.000 0.251 311 K C 0.990 177.639 176.600 0.081 0.000 0.972 311 K CA -0.520 55.815 56.287 0.081 0.000 0.833 311 K CB 2.493 35.026 32.500 0.055 0.000 1.317 311 K HN 0.393 nan 8.250 nan 0.000 0.441 312 S N 0.122 115.861 115.700 0.065 0.000 2.387 312 S HA -0.010 4.460 4.470 -0.000 0.000 0.226 312 S C 1.374 176.013 174.600 0.065 0.000 1.026 312 S CA 1.001 59.239 58.200 0.063 0.000 0.972 312 S CB -0.342 62.882 63.200 0.040 0.000 0.814 312 S HN 1.040 nan 8.310 nan 0.000 0.477 313 G N 0.680 109.513 108.800 0.055 0.000 2.160 313 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 313 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 313 G C -0.168 174.753 174.900 0.035 0.000 1.008 313 G CA 0.450 45.579 45.100 0.048 0.000 0.724 313 G HN 0.778 nan 8.290 nan 0.000 0.514 314 E N 0.743 120.968 120.200 0.042 0.000 2.283 314 E HA 0.698 5.048 4.350 -0.000 0.000 0.271 314 E C 0.687 177.327 176.600 0.066 0.000 1.031 314 E CA 0.146 56.577 56.400 0.051 0.000 0.868 314 E CB 0.991 30.712 29.700 0.035 0.000 1.094 314 E HN 0.615 nan 8.360 nan 0.000 0.401 315 S N 2.339 118.092 115.700 0.087 0.000 2.681 315 S HA 0.528 4.998 4.470 -0.000 0.000 0.299 315 S C -1.972 172.660 174.600 0.053 0.000 1.113 315 S CA -1.284 56.942 58.200 0.043 0.000 1.013 315 S CB 1.457 64.656 63.200 -0.003 0.000 1.076 315 S HN 0.401 nan 8.310 nan 0.000 0.534 316 P HA -0.032 nan 4.420 nan 0.000 0.221 316 P C 1.271 178.338 177.300 -0.388 0.000 1.145 316 P CA 1.408 64.428 63.100 -0.133 0.000 0.795 316 P CB -0.402 31.208 31.700 -0.150 0.000 0.775 317 T N -5.754 108.539 114.554 -0.435 0.000 3.107 317 T HA 0.015 4.365 4.350 -0.000 0.000 0.249 317 T C 0.579 175.104 174.700 -0.291 0.000 1.096 317 T CA -0.128 61.517 62.100 -0.759 0.000 1.012 317 T CB -1.361 66.833 68.868 -1.123 0.000 0.977 317 T HN 0.296 nan 8.240 nan 0.000 0.527 318 H N -1.183 117.840 119.070 -0.077 0.000 2.861 318 H HA -0.199 4.357 4.556 -0.000 0.000 0.289 318 H C 0.607 175.948 175.328 0.022 0.000 1.176 318 H CA 0.308 56.354 56.048 -0.003 0.000 1.146 318 H CB -2.119 27.653 29.762 0.017 0.000 1.330 318 H HN 0.477 nan 8.280 nan 0.000 0.379 319 F N 1.606 121.552 119.950 -0.006 0.000 2.161 319 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 319 F C 2.395 178.190 175.800 -0.008 0.000 1.089 319 F CA 2.159 60.142 58.000 -0.028 0.000 1.282 319 F CB -0.024 38.942 39.000 -0.057 0.000 1.010 319 F HN 0.147 nan 8.300 nan 0.000 0.485 320 K N 0.160 120.647 120.400 0.145 0.000 2.001 320 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 320 K C 2.286 178.855 176.600 -0.052 0.000 1.048 320 K CA 1.229 57.536 56.287 0.033 0.000 0.932 320 K CB -0.471 32.042 32.500 0.021 0.000 0.715 320 K HN 0.268 nan 8.250 nan 0.000 0.437 321 A N 1.585 124.387 122.820 -0.029 0.000 1.902 321 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 321 A C 1.660 179.217 177.584 -0.044 0.000 1.181 321 A CA 2.092 54.105 52.037 -0.039 0.000 0.623 321 A CB -0.623 18.351 19.000 -0.043 0.000 0.818 321 A HN 0.417 nan 8.150 nan 0.000 0.443 322 D N -0.552 119.808 120.400 -0.067 0.000 2.144 322 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 322 D C 1.793 178.032 176.300 -0.101 0.000 0.984 322 D CA 1.176 55.120 54.000 -0.093 0.000 0.834 322 D CB -0.351 40.379 40.800 -0.117 0.000 0.955 322 D HN 0.375 nan 8.370 nan 0.000 0.465 323 L N 0.501 121.577 121.223 -0.245 0.000 2.109 323 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 323 L C 2.008 178.901 176.870 0.038 0.000 1.086 323 L CA 1.133 55.864 54.840 -0.182 0.000 0.760 323 L CB -0.310 41.548 42.059 -0.334 0.000 0.910 323 L HN -0.042 nan 8.230 nan 0.000 0.437 324 I N -1.106 119.463 120.570 -0.001 0.000 2.252 324 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 324 I C 2.315 178.504 176.117 0.121 0.000 1.102 324 I CA 1.270 62.590 61.300 0.033 0.000 1.385 324 I CB -0.299 37.654 38.000 -0.077 0.000 1.064 324 I HN 0.215 nan 8.210 nan 0.000 0.414 325 S N 0.026 115.806 115.700 0.133 0.000 2.368 325 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 325 S C 1.924 176.753 174.600 0.381 0.000 1.030 325 S CA 1.311 59.640 58.200 0.214 0.000 0.999 325 S CB -0.529 62.753 63.200 0.137 0.000 0.844 325 S HN 0.432 nan 8.310 nan 0.000 0.459 326 Y N 2.497 122.994 120.300 0.328 0.000 2.081 326 Y HA -0.164 4.386 4.550 -0.000 0.000 0.280 326 Y C 1.934 178.053 175.900 0.365 0.000 1.163 326 Y CA 1.397 59.723 58.100 0.377 0.000 1.135 326 Y CB -0.582 38.022 38.460 0.239 0.000 0.970 326 Y HN 0.140 nan 8.280 nan 0.000 0.498 327 L N -0.794 120.560 121.223 0.218 0.000 2.083 327 L HA -0.276 4.064 4.340 -0.000 0.000 0.209 327 L C 2.512 179.515 176.870 0.222 0.000 1.083 327 L CA 1.152 56.096 54.840 0.173 0.000 0.752 327 L CB -0.602 41.557 42.059 0.166 0.000 0.899 327 L HN 0.324 nan 8.230 nan 0.000 0.433 328 M N -0.240 119.477 119.600 0.195 0.000 2.149 328 M HA -0.198 4.281 4.480 -0.000 0.000 0.261 328 M C 2.510 178.918 176.300 0.179 0.000 1.064 328 M CA 1.893 57.303 55.300 0.184 0.000 1.102 328 M CB -1.202 31.503 32.600 0.174 0.000 1.369 328 M HN 0.306 nan 8.290 nan 0.000 0.408 329 A N -1.165 121.740 122.820 0.141 0.000 2.125 329 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 329 A C 1.779 179.391 177.584 0.046 0.000 1.156 329 A CA 1.153 53.205 52.037 0.026 0.000 0.671 329 A CB -0.919 17.938 19.000 -0.238 0.000 0.794 329 A HN 0.481 nan 8.150 nan 0.000 0.459 330 Y N -0.902 119.412 120.300 0.023 0.000 2.395 330 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 330 Y C 1.312 177.248 175.900 0.059 0.000 1.123 330 Y CA 0.823 58.971 58.100 0.080 0.000 1.227 330 Y CB -0.202 38.291 38.460 0.055 0.000 1.012 330 Y HN 0.539 nan 8.280 nan 0.000 0.552 331 N N 0.014 118.842 118.700 0.214 0.000 2.727 331 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 331 N C -0.791 174.792 175.510 0.122 0.000 1.048 331 N CA 0.163 53.296 53.050 0.138 0.000 0.714 331 N CB -0.850 37.696 38.487 0.100 0.000 0.959 331 N HN 0.274 nan 8.380 nan 0.000 0.544 332 A N 0.184 123.085 122.820 0.136 0.000 2.330 332 A HA 0.625 4.945 4.320 -0.000 0.000 0.327 332 A C -1.466 176.163 177.584 0.075 0.000 1.155 332 A CA -1.326 50.765 52.037 0.091 0.000 0.803 332 A CB 1.163 20.209 19.000 0.076 0.000 1.208 332 A HN 0.085 nan 8.150 nan 0.000 0.477 333 P HA -0.187 nan 4.420 nan 0.000 0.214 333 P C 1.750 179.084 177.300 0.057 0.000 1.163 333 P CA 2.331 65.461 63.100 0.050 0.000 0.883 333 P CB 0.017 31.738 31.700 0.035 0.000 0.788 334 S N -0.638 115.094 115.700 0.053 0.000 2.419 334 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 334 S C 1.896 176.597 174.600 0.169 0.000 1.016 334 S CA 1.077 59.326 58.200 0.081 0.000 0.974 334 S CB -1.559 61.675 63.200 0.055 0.000 0.786 334 S HN 0.078 nan 8.310 nan 0.000 0.492 335 L N 0.087 121.390 121.223 0.132 0.000 2.418 335 L HA 0.206 4.546 4.340 -0.000 0.000 0.218 335 L C 2.584 179.580 176.870 0.210 0.000 1.125 335 L CA 0.618 55.577 54.840 0.198 0.000 0.835 335 L CB -0.284 41.807 42.059 0.054 0.000 0.953 335 L HN 0.251 nan 8.230 nan 0.000 0.454 336 K N 1.128 121.614 120.400 0.143 0.000 2.148 336 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 336 K C 1.918 178.585 176.600 0.110 0.000 1.050 336 K CA 1.357 57.721 56.287 0.128 0.000 0.942 336 K CB 0.032 32.588 32.500 0.093 0.000 0.724 336 K HN 0.288 nan 8.250 nan 0.000 0.446 337 E N -1.092 119.145 120.200 0.061 0.000 2.077 337 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 337 E C 1.588 178.136 176.600 -0.087 0.000 0.989 337 E CA 1.449 57.816 56.400 -0.055 0.000 0.800 337 E CB -0.283 29.317 29.700 -0.166 0.000 0.746 337 E HN 0.446 nan 8.360 nan 0.000 0.452 338 W N 0.645 121.984 121.300 0.065 0.000 2.374 338 W HA -0.031 4.629 4.660 -0.000 0.000 0.288 338 W C 2.131 178.701 176.519 0.085 0.000 1.218 338 W CA 0.530 57.922 57.345 0.078 0.000 1.245 338 W CB -0.065 29.454 29.460 0.098 0.000 1.126 338 W HN 0.132 nan 8.180 nan 0.000 0.545 339 I N 0.066 120.806 120.570 0.284 0.000 2.286 339 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 339 I C 1.769 178.011 176.117 0.208 0.000 1.115 339 I CA 1.336 62.755 61.300 0.198 0.000 1.392 339 I CB -0.402 37.709 38.000 0.185 0.000 1.065 339 I HN -0.114 nan 8.210 nan 0.000 0.418 340 D N 0.129 120.652 120.400 0.206 0.000 2.183 340 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 340 D C 2.338 178.749 176.300 0.185 0.000 0.969 340 D CA 0.928 55.056 54.000 0.212 0.000 0.842 340 D CB -0.121 40.741 40.800 0.103 0.000 0.957 340 D HN 0.119 nan 8.370 nan 0.000 0.484 341 V N 1.026 121.016 119.914 0.126 0.000 2.427 341 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 341 V C 2.406 178.690 176.094 0.316 0.000 1.051 341 V CA 1.013 63.410 62.300 0.162 0.000 1.048 341 V CB -0.224 31.598 31.823 -0.000 0.000 0.666 341 V HN 0.188 nan 8.190 nan 0.000 0.456 342 I N -1.129 119.584 120.570 0.237 0.000 2.315 342 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 342 I C 2.504 178.717 176.117 0.161 0.000 1.117 342 I CA 1.150 62.557 61.300 0.180 0.000 1.404 342 I CB -0.579 37.477 38.000 0.094 0.000 1.071 342 I HN 0.367 nan 8.210 nan 0.000 0.419 343 H N 1.628 120.791 119.070 0.155 0.000 2.352 343 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 343 H C 1.830 177.218 175.328 0.099 0.000 1.097 343 H CA 1.312 57.425 56.048 0.109 0.000 1.311 343 H CB -0.030 29.782 29.762 0.084 0.000 1.377 343 H HN 0.303 nan 8.280 nan 0.000 0.504 344 K N 0.384 120.928 120.400 0.239 0.000 2.525 344 K HA -0.016 4.304 4.320 -0.000 0.000 0.192 344 K C -0.119 176.428 176.600 -0.088 0.000 1.029 344 K CA 0.181 56.507 56.287 0.065 0.000 1.029 344 K CB 0.157 32.654 32.500 -0.005 0.000 0.814 344 K HN 0.331 nan 8.250 nan 0.000 0.503 345 H N -0.666 118.456 119.070 0.087 0.000 2.616 345 H HA 0.155 4.711 4.556 -0.000 0.000 0.353 345 H C -0.857 174.496 175.328 0.041 0.000 1.170 345 H CA -0.957 55.139 56.048 0.081 0.000 1.212 345 H CB 1.342 31.173 29.762 0.115 0.000 1.653 345 H HN -0.151 nan 8.280 nan 0.000 0.537 346 D N 1.825 122.325 120.400 0.166 0.000 2.396 346 D HA 0.115 4.755 4.640 -0.000 0.000 0.225 346 D C -0.393 175.933 176.300 0.043 0.000 1.121 346 D CA -0.245 53.813 54.000 0.096 0.000 0.853 346 D CB 0.605 41.470 40.800 0.108 0.000 1.043 346 D HN 0.309 nan 8.370 nan 0.000 0.500 347 L N 2.914 124.057 121.223 -0.133 0.000 2.769 347 L HA 0.080 4.420 4.340 -0.000 0.000 0.240 347 L C 2.199 179.032 176.870 -0.061 0.000 1.163 347 L CA 0.075 54.661 54.840 -0.423 0.000 0.962 347 L CB -0.193 41.480 42.059 -0.643 0.000 1.258 347 L HN 0.391 nan 8.230 nan 0.000 0.513 348 S N -1.260 114.459 115.700 0.031 0.000 2.465 348 S HA -0.163 4.307 4.470 -0.000 0.000 0.241 348 S C 1.620 176.258 174.600 0.063 0.000 1.000 348 S CA 1.004 59.234 58.200 0.050 0.000 0.964 348 S CB -0.155 63.076 63.200 0.052 0.000 0.763 348 S HN 0.406 nan 8.310 nan 0.000 0.512 349 E N 1.586 121.862 120.200 0.127 0.000 2.358 349 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 349 E C 0.299 176.950 176.600 0.085 0.000 1.010 349 E CA 0.340 56.806 56.400 0.110 0.000 0.856 349 E CB -0.765 29.025 29.700 0.150 0.000 0.795 349 E HN 0.550 nan 8.360 nan 0.000 0.504 350 T N 3.374 117.996 114.554 0.114 0.000 2.849 350 T HA -0.042 4.308 4.350 -0.000 0.000 0.289 350 T C 0.921 175.547 174.700 -0.124 0.000 1.010 350 T CA 0.351 62.459 62.100 0.012 0.000 1.161 350 T CB 0.027 68.794 68.868 -0.168 0.000 0.989 350 T HN 0.231 nan 8.240 nan 0.000 0.523 351 N N 0.929 119.545 118.700 -0.139 0.000 2.187 351 N HA 0.164 4.904 4.740 -0.000 0.000 0.212 351 N C -0.040 175.267 175.510 -0.340 0.000 1.152 351 N CA -0.433 52.414 53.050 -0.338 0.000 0.872 351 N CB 0.127 38.277 38.487 -0.562 0.000 1.025 351 N HN 0.488 nan 8.380 nan 0.000 0.514 352 V N -2.879 116.828 119.914 -0.346 0.000 2.815 352 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 352 V C -0.899 174.998 176.094 -0.328 0.000 1.064 352 V CA -1.312 60.746 62.300 -0.402 0.000 0.952 352 V CB 0.954 32.280 31.823 -0.829 0.000 1.020 352 V HN -0.017 nan 8.190 nan 0.000 0.439 353 Y N 2.396 122.609 120.300 -0.146 0.000 2.310 353 Y HA 0.649 5.199 4.550 -0.000 0.000 0.326 353 Y C 0.076 175.946 175.900 -0.051 0.000 1.151 353 Y CA -0.502 57.565 58.100 -0.055 0.000 1.195 353 Y CB 1.721 40.133 38.460 -0.080 0.000 1.210 353 Y HN 0.723 nan 8.280 nan 0.000 0.483 354 L N 4.789 126.082 121.223 0.118 0.000 2.305 354 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 354 L C -0.900 175.965 176.870 -0.009 0.000 1.085 354 L CA 0.005 54.829 54.840 -0.027 0.000 0.813 354 L CB 0.170 42.065 42.059 -0.274 0.000 1.157 354 L HN 0.491 nan 8.230 nan 0.000 0.436 355 I N 5.597 126.161 120.570 -0.010 0.000 2.420 355 I HA 0.438 4.608 4.170 -0.000 0.000 0.282 355 I C 0.326 176.448 176.117 0.009 0.000 1.019 355 I CA -0.382 60.933 61.300 0.024 0.000 1.130 355 I CB 1.275 39.310 38.000 0.059 0.000 1.262 355 I HN 0.744 nan 8.210 nan 0.000 0.454 356 G N 3.396 112.262 108.800 0.110 0.000 2.511 356 G HA2 0.662 4.622 3.960 -0.000 0.000 0.318 356 G HA3 0.662 4.622 3.960 -0.000 0.000 0.318 356 G C -1.110 173.946 174.900 0.260 0.000 1.210 356 G CA -0.385 44.798 45.100 0.137 0.000 0.969 356 G HN 0.442 nan 8.290 nan 0.000 0.484 357 S N -0.862 114.898 115.700 0.099 0.000 2.500 357 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 357 S C -0.556 173.905 174.600 -0.232 0.000 1.092 357 S CA -0.443 57.737 58.200 -0.033 0.000 1.030 357 S CB 2.007 65.141 63.200 -0.110 0.000 1.031 357 S HN 0.658 nan 8.310 nan 0.000 0.483 358 T N 3.531 117.724 114.554 -0.602 0.000 2.952 358 T HA 0.548 4.898 4.350 -0.000 0.000 0.305 358 T C -2.959 171.375 174.700 -0.610 0.000 1.064 358 T CA -1.832 59.719 62.100 -0.916 0.000 1.008 358 T CB 1.351 69.339 68.868 -1.467 0.000 1.078 358 T HN 0.163 nan 8.240 nan 0.000 0.459 359 P HA 0.477 nan 4.420 nan 0.000 0.264 359 P C -0.016 177.157 177.300 -0.213 0.000 1.193 359 P CA 0.617 63.495 63.100 -0.370 0.000 0.763 359 P CB 0.529 31.975 31.700 -0.423 0.000 0.810 360 G N 2.246 110.912 108.800 -0.223 0.000 2.359 360 G HA2 0.250 4.210 3.960 -0.000 0.000 0.293 360 G HA3 0.250 4.210 3.960 -0.000 0.000 0.293 360 G C -1.753 172.665 174.900 -0.804 0.000 1.300 360 G CA -0.928 43.843 45.100 -0.549 0.000 0.888 360 G HN 0.402 nan 8.290 nan 0.000 0.541 361 R N -0.187 119.692 120.500 -1.035 0.000 2.422 361 R HA 0.498 4.838 4.340 -0.000 0.000 0.307 361 R C -1.406 174.406 176.300 -0.814 0.000 1.004 361 R CA -0.435 55.254 56.100 -0.686 0.000 0.882 361 R CB 1.170 31.268 30.300 -0.337 0.000 1.164 361 R HN 0.267 nan 8.270 nan 0.000 0.489 362 F N 1.808 121.754 119.950 -0.008 0.000 2.427 362 F HA 0.421 4.948 4.527 -0.000 0.000 0.346 362 F C 0.596 176.367 175.800 -0.048 0.000 1.120 362 F CA -0.576 57.428 58.000 0.007 0.000 1.033 362 F CB 1.509 40.557 39.000 0.080 0.000 1.126 362 F HN 0.212 nan 8.300 nan 0.000 0.462 363 Q N 0.832 120.694 119.800 0.103 0.000 2.528 363 Q HA 0.675 5.015 4.340 -0.000 0.000 0.289 363 Q C 0.539 176.571 176.000 0.053 0.000 1.091 363 Q CA -0.645 55.181 55.803 0.037 0.000 0.797 363 Q CB 2.605 31.346 28.738 0.006 0.000 1.466 363 Q HN 0.854 nan 8.270 nan 0.000 0.436 364 G N 0.914 109.732 108.800 0.029 0.000 2.591 364 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.298 364 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.298 364 G C 0.934 175.851 174.900 0.028 0.000 1.195 364 G CA 0.768 45.885 45.100 0.028 0.000 0.989 364 G HN 0.887 nan 8.290 nan 0.000 0.551 365 S N -0.340 115.375 115.700 0.025 0.000 2.355 365 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 365 S C 2.147 176.741 174.600 -0.010 0.000 1.031 365 S CA 2.001 60.205 58.200 0.006 0.000 0.993 365 S CB -0.501 62.701 63.200 0.003 0.000 0.859 365 S HN 0.785 nan 8.310 nan 0.000 0.453 366 Q N 1.225 121.043 119.800 0.030 0.000 2.297 366 Q HA -0.102 4.238 4.340 -0.000 0.000 0.208 366 Q C 2.146 178.142 176.000 -0.008 0.000 0.981 366 Q CA 1.205 57.026 55.803 0.029 0.000 0.876 366 Q CB -0.314 28.572 28.738 0.247 0.000 0.921 366 Q HN 0.657 nan 8.270 nan 0.000 0.446 367 K N 0.863 121.292 120.400 0.048 0.000 2.127 367 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 367 K C 0.709 177.298 176.600 -0.018 0.000 1.047 367 K CA 1.641 57.936 56.287 0.014 0.000 0.927 367 K CB 0.140 32.630 32.500 -0.018 0.000 0.716 367 K HN 0.137 nan 8.250 nan 0.000 0.450 368 D N -0.074 120.312 120.400 -0.024 0.000 2.328 368 D HA -0.002 4.638 4.640 -0.000 0.000 0.221 368 D C 0.786 176.957 176.300 -0.216 0.000 1.072 368 D CA 0.154 54.145 54.000 -0.016 0.000 0.850 368 D CB 0.115 40.905 40.800 -0.017 0.000 0.922 368 D HN 0.209 nan 8.370 nan 0.000 0.516 369 N N -0.065 118.356 118.700 -0.465 0.000 2.270 369 N HA -0.055 4.684 4.740 -0.000 0.000 0.181 369 N C 0.115 174.947 175.510 -1.129 0.000 1.016 369 N CA 0.746 53.190 53.050 -1.010 0.000 0.870 369 N CB 0.259 37.797 38.487 -1.581 0.000 0.979 369 N HN 0.301 nan 8.380 nan 0.000 0.431 370 W N -1.162 120.007 121.300 -0.218 0.000 3.060 370 W HA 0.625 5.285 4.660 -0.000 0.000 0.346 370 W C 0.997 177.504 176.519 -0.020 0.000 1.194 370 W CA -0.728 56.521 57.345 -0.161 0.000 1.105 370 W CB -0.136 29.134 29.460 -0.317 0.000 1.487 370 W HN 0.100 nan 8.180 nan 0.000 0.592 371 G N 0.749 109.741 108.800 0.320 0.000 2.581 371 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.291 371 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.291 371 G C 0.523 175.758 174.900 0.559 0.000 1.277 371 G CA 1.353 46.681 45.100 0.379 0.000 0.959 371 G HN 1.356 nan 8.290 nan 0.000 0.554 372 H N -1.508 117.983 119.070 0.702 0.000 2.521 372 H HA 0.292 4.848 4.556 -0.000 0.000 0.286 372 H C 2.175 177.618 175.328 0.192 0.000 1.034 372 H CA 1.750 58.049 56.048 0.418 0.000 1.278 372 H CB -0.186 29.726 29.762 0.250 0.000 1.386 372 H HN 0.339 nan 8.280 nan 0.000 0.567 373 F N 0.958 120.824 119.950 -0.140 0.000 2.367 373 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 373 F C 2.600 178.344 175.800 -0.094 0.000 1.094 373 F CA 0.833 58.759 58.000 -0.123 0.000 1.409 373 F CB -0.117 38.787 39.000 -0.160 0.000 1.064 373 F HN 0.163 nan 8.300 nan 0.000 0.528 374 R N 0.777 121.333 120.500 0.094 0.000 2.066 374 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 374 R C 2.042 178.297 176.300 -0.076 0.000 1.131 374 R CA 1.529 57.617 56.100 -0.019 0.000 0.955 374 R CB -1.199 29.102 30.300 0.002 0.000 0.851 374 R HN 0.280 nan 8.270 nan 0.000 0.432 375 L N 1.105 122.304 121.223 -0.041 0.000 2.017 375 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 375 L C 2.247 178.934 176.870 -0.305 0.000 1.073 375 L CA 2.190 56.918 54.840 -0.186 0.000 0.745 375 L CB -0.790 41.164 42.059 -0.175 0.000 0.894 375 L HN 0.320 nan 8.230 nan 0.000 0.432 376 K N -0.450 119.782 120.400 -0.279 0.000 2.044 376 K HA -0.316 4.004 4.320 -0.000 0.000 0.210 376 K C 2.313 178.730 176.600 -0.306 0.000 1.049 376 K CA 2.116 58.201 56.287 -0.336 0.000 0.927 376 K CB -0.181 32.066 32.500 -0.421 0.000 0.713 376 K HN 0.192 nan 8.250 nan 0.000 0.443 377 K N 1.021 121.271 120.400 -0.251 0.000 2.009 377 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 377 K C 1.997 178.429 176.600 -0.279 0.000 1.049 377 K CA 1.595 57.747 56.287 -0.225 0.000 0.929 377 K CB -0.377 32.028 32.500 -0.158 0.000 0.714 377 K HN 0.218 nan 8.250 nan 0.000 0.440 378 L N 0.225 121.274 121.223 -0.289 0.000 2.046 378 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 378 L C 2.391 179.023 176.870 -0.398 0.000 1.077 378 L CA 1.114 55.746 54.840 -0.346 0.000 0.747 378 L CB -0.444 41.372 42.059 -0.406 0.000 0.896 378 L HN 0.185 nan 8.230 nan 0.000 0.432 379 L N -0.170 120.806 121.223 -0.412 0.000 2.093 379 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 379 L C 2.697 179.381 176.870 -0.310 0.000 1.085 379 L CA 1.237 55.836 54.840 -0.401 0.000 0.755 379 L CB -0.437 41.340 42.059 -0.471 0.000 0.904 379 L HN 0.282 nan 8.230 nan 0.000 0.435 380 K N 0.049 120.265 120.400 -0.307 0.000 2.057 380 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 380 K C 1.481 177.902 176.600 -0.299 0.000 1.050 380 K CA 1.641 57.769 56.287 -0.265 0.000 0.935 380 K CB 0.128 32.483 32.500 -0.241 0.000 0.715 380 K HN 0.215 nan 8.250 nan 0.000 0.439 381 D N -0.615 119.526 120.400 -0.432 0.000 2.271 381 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 381 D C 0.988 176.845 176.300 -0.738 0.000 0.967 381 D CA 0.908 54.535 54.000 -0.621 0.000 0.867 381 D CB 0.231 40.519 40.800 -0.853 0.000 0.960 381 D HN 0.376 nan 8.370 nan 0.000 0.509 382 H N -0.894 118.053 119.070 -0.204 0.000 2.923 382 H HA 0.577 5.133 4.556 -0.000 0.000 0.268 382 H C 0.048 175.301 175.328 -0.125 0.000 1.148 382 H CA -0.163 55.791 56.048 -0.157 0.000 1.146 382 H CB 0.935 30.562 29.762 -0.225 0.000 1.607 382 H HN -0.036 nan 8.280 nan 0.000 0.566 383 A N 0.658 123.425 122.820 -0.088 0.000 2.380 383 A HA 0.648 4.968 4.320 -0.000 0.000 0.315 383 A C -0.313 177.209 177.584 -0.102 0.000 1.101 383 A CA -0.550 51.441 52.037 -0.077 0.000 0.771 383 A CB 1.535 20.477 19.000 -0.095 0.000 1.287 383 A HN 0.096 nan 8.150 nan 0.000 0.436 384 S N 0.374 116.012 115.700 -0.103 0.000 2.472 384 S HA 0.565 5.035 4.470 -0.000 0.000 0.303 384 S C 0.234 174.733 174.600 -0.169 0.000 1.099 384 S CA -0.400 57.728 58.200 -0.120 0.000 1.077 384 S CB 1.544 64.687 63.200 -0.096 0.000 1.031 384 S HN 0.887 nan 8.310 nan 0.000 0.487 385 S N 3.344 118.945 115.700 -0.165 0.000 2.580 385 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 385 S C -0.073 174.397 174.600 -0.217 0.000 1.329 385 S CA -0.669 57.409 58.200 -0.204 0.000 1.036 385 S CB 0.043 63.148 63.200 -0.159 0.000 0.919 385 S HN 0.668 nan 8.310 nan 0.000 0.515 386 M N 2.584 122.008 119.600 -0.293 0.000 2.761 386 M HA 0.682 5.162 4.480 -0.000 0.000 0.305 386 M C -3.064 173.141 176.300 -0.158 0.000 1.235 386 M CA -2.561 52.594 55.300 -0.241 0.000 0.850 386 M CB -0.371 32.021 32.600 -0.347 0.000 1.744 386 M HN 0.212 nan 8.290 nan 0.000 0.480 387 P HA 0.254 nan 4.420 nan 0.000 0.271 387 P C -0.198 177.111 177.300 0.015 0.000 1.218 387 P CA 0.529 63.614 63.100 -0.026 0.000 0.780 387 P CB 0.346 32.046 31.700 -0.001 0.000 0.901 388 N N 0.816 119.531 118.700 0.025 0.000 2.776 388 N HA -0.294 4.446 4.740 -0.000 0.000 0.250 388 N C 0.890 176.473 175.510 0.122 0.000 1.112 388 N CA 0.184 53.281 53.050 0.079 0.000 0.733 388 N CB -0.771 37.788 38.487 0.119 0.000 1.097 388 N HN 0.450 nan 8.380 nan 0.000 0.558 389 A N 1.005 123.816 122.820 -0.015 0.000 1.940 389 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 389 A C 1.926 179.533 177.584 0.038 0.000 1.176 389 A CA 1.796 53.760 52.037 -0.122 0.000 0.631 389 A CB -0.482 18.394 19.000 -0.206 0.000 0.814 389 A HN 0.788 nan 8.150 nan 0.000 0.446 390 E N 0.770 120.995 120.200 0.041 0.000 2.331 390 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 390 E C 1.493 178.152 176.600 0.098 0.000 1.008 390 E CA 1.580 58.011 56.400 0.052 0.000 0.843 390 E CB -0.491 29.227 29.700 0.029 0.000 0.761 390 E HN 0.676 nan 8.360 nan 0.000 0.507 391 S N -1.081 114.712 115.700 0.155 0.000 2.556 391 S HA 0.073 4.543 4.470 -0.000 0.000 0.216 391 S C -0.213 174.463 174.600 0.126 0.000 0.970 391 S CA -0.876 57.398 58.200 0.124 0.000 0.912 391 S CB -0.447 62.804 63.200 0.086 0.000 0.790 391 S HN 0.228 nan 8.310 nan 0.000 0.504 392 W N 4.290 125.535 121.300 -0.092 0.000 2.387 392 W HA 0.480 5.140 4.660 -0.000 0.000 0.310 392 W C -2.451 173.988 176.519 -0.135 0.000 1.181 392 W CA -2.332 54.921 57.345 -0.154 0.000 1.333 392 W CB 0.516 29.887 29.460 -0.148 0.000 1.286 392 W HN 0.103 nan 8.180 nan 0.000 0.455 393 P HA 0.218 nan 4.420 nan 0.000 0.277 393 P C -0.804 176.510 177.300 0.022 0.000 1.276 393 P CA -0.172 62.956 63.100 0.047 0.000 0.788 393 P CB 1.349 33.115 31.700 0.110 0.000 1.114 394 V N 0.255 120.225 119.914 0.094 0.000 2.540 394 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 394 V C 0.061 176.237 176.094 0.136 0.000 1.035 394 V CA -0.659 61.669 62.300 0.047 0.000 0.873 394 V CB 2.132 33.988 31.823 0.055 0.000 0.992 394 V HN 0.217 nan 8.190 nan 0.000 0.428 395 V N 3.097 123.054 119.914 0.071 0.000 2.604 395 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 395 V C 0.384 176.567 176.094 0.149 0.000 1.043 395 V CA -0.315 62.062 62.300 0.128 0.000 0.888 395 V CB 2.012 33.884 31.823 0.083 0.000 0.995 395 V HN 0.990 nan 8.190 nan 0.000 0.429 396 G N 3.612 112.518 108.800 0.177 0.000 2.723 396 G HA2 0.660 4.620 3.960 -0.000 0.000 0.295 396 G HA3 0.660 4.620 3.960 -0.000 0.000 0.295 396 G C -1.186 173.707 174.900 -0.011 0.000 1.464 396 G CA -0.570 44.600 45.100 0.118 0.000 1.012 396 G HN 0.730 nan 8.290 nan 0.000 0.522 397 Q N 0.676 120.309 119.800 -0.277 0.000 2.337 397 Q HA 0.836 5.176 4.340 -0.000 0.000 0.270 397 Q C -1.032 174.762 176.000 -0.344 0.000 1.043 397 Q CA -0.927 54.588 55.803 -0.479 0.000 0.794 397 Q CB 1.948 30.396 28.738 -0.483 0.000 1.281 397 Q HN 0.613 nan 8.270 nan 0.000 0.446 398 F N -1.025 118.860 119.950 -0.108 0.000 2.754 398 F HA 0.770 5.297 4.527 -0.000 0.000 0.320 398 F C 0.362 176.161 175.800 -0.001 0.000 1.156 398 F CA -0.708 57.267 58.000 -0.043 0.000 0.950 398 F CB 1.133 40.149 39.000 0.027 0.000 1.388 398 F HN 0.508 nan 8.300 nan 0.000 0.485 399 S N -1.237 114.593 115.700 0.218 0.000 2.603 399 S HA 0.482 4.952 4.470 -0.000 0.000 0.232 399 S C -0.076 174.753 174.600 0.382 0.000 1.016 399 S CA 0.243 58.541 58.200 0.163 0.000 0.976 399 S CB 0.035 63.218 63.200 -0.029 0.000 0.921 399 S HN 0.864 nan 8.310 nan 0.000 0.516 400 S N 0.343 116.283 115.700 0.400 0.000 2.537 400 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 400 S C -1.666 172.930 174.600 -0.006 0.000 1.148 400 S CA -0.465 57.871 58.200 0.226 0.000 0.868 400 S CB 1.648 64.913 63.200 0.108 0.000 1.115 400 S HN 0.256 nan 8.310 nan 0.000 0.461 401 V N 2.810 122.569 119.914 -0.257 0.000 2.604 401 V HA 0.831 4.951 4.120 -0.000 0.000 0.305 401 V C 1.006 176.928 176.094 -0.286 0.000 1.043 401 V CA -0.248 61.762 62.300 -0.482 0.000 0.888 401 V CB 1.431 32.677 31.823 -0.961 0.000 0.995 401 V HN 1.019 nan 8.190 nan 0.000 0.429 402 G N 1.655 110.298 108.800 -0.263 0.000 2.642 402 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 402 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 402 G C -0.332 174.477 174.900 -0.153 0.000 1.345 402 G CA -0.593 44.399 45.100 -0.179 0.000 1.043 402 G HN 0.620 nan 8.290 nan 0.000 0.528 403 S N 0.070 115.692 115.700 -0.130 0.000 2.455 403 S HA 0.176 4.646 4.470 -0.000 0.000 0.278 403 S C 1.136 175.659 174.600 -0.129 0.000 1.216 403 S CA -0.354 57.794 58.200 -0.087 0.000 1.055 403 S CB 0.567 63.721 63.200 -0.075 0.000 0.939 403 S HN 0.397 nan 8.310 nan 0.000 0.494 404 L N 2.700 123.901 121.223 -0.037 0.000 2.616 404 L HA 0.383 4.723 4.340 -0.000 0.000 0.229 404 L C 1.136 178.148 176.870 0.237 0.000 1.110 404 L CA -0.137 54.736 54.840 0.055 0.000 0.884 404 L CB -0.637 41.541 42.059 0.200 0.000 1.115 404 L HN 0.854 nan 8.230 nan 0.000 0.481 405 G N -0.541 108.398 108.800 0.232 0.000 2.423 405 G HA2 0.030 3.990 3.960 -0.000 0.000 0.684 405 G HA3 0.030 3.990 3.960 -0.000 0.000 0.684 405 G C 0.323 175.425 174.900 0.337 0.000 1.309 405 G CA -0.354 44.879 45.100 0.221 0.000 0.950 405 G HN -0.055 nan 8.290 nan 0.000 0.587 406 A N -0.431 122.485 122.820 0.158 0.000 2.019 406 A HA 0.409 4.729 4.320 -0.000 0.000 0.219 406 A C 1.097 178.614 177.584 -0.111 0.000 1.164 406 A CA 2.708 54.818 52.037 0.122 0.000 0.644 406 A CB -0.584 18.432 19.000 0.027 0.000 0.805 406 A HN 1.923 nan 8.150 nan 0.000 0.449 407 D N -4.131 115.982 120.400 -0.478 0.000 2.643 407 D HA 0.289 4.929 4.640 -0.000 0.000 0.283 407 D C 0.507 175.897 176.300 -1.517 0.000 1.242 407 D CA -0.071 53.162 54.000 -1.278 0.000 0.863 407 D CB 0.176 40.598 40.800 -0.630 0.000 1.382 407 D HN 0.119 nan 8.370 nan 0.000 0.444 408 E N -0.068 119.113 120.200 -1.699 0.000 2.265 408 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 408 E C 1.185 177.576 176.600 -0.348 0.000 0.996 408 E CA 1.530 57.357 56.400 -0.955 0.000 0.832 408 E CB -0.176 29.306 29.700 -0.363 0.000 0.756 408 E HN 0.385 nan 8.360 nan 0.000 0.491 409 S N 0.123 115.646 115.700 -0.294 0.000 2.527 409 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 409 S C 1.660 176.222 174.600 -0.065 0.000 0.985 409 S CA -0.069 58.048 58.200 -0.138 0.000 0.921 409 S CB 0.169 63.299 63.200 -0.116 0.000 0.772 409 S HN 0.057 nan 8.310 nan 0.000 0.529 410 K N 0.226 120.593 120.400 -0.056 0.000 2.057 410 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 410 K C 1.377 178.106 176.600 0.216 0.000 1.049 410 K CA 1.478 57.803 56.287 0.063 0.000 0.931 410 K CB -0.335 32.207 32.500 0.071 0.000 0.714 410 K HN 0.760 nan 8.250 nan 0.000 0.440 411 W N -1.310 119.991 121.300 0.001 0.000 4.886 411 W HA 0.106 4.766 4.660 -0.000 0.000 0.170 411 W C 1.523 178.064 176.519 0.036 0.000 1.103 411 W CA -0.360 57.003 57.345 0.031 0.000 1.761 411 W CB -0.380 29.107 29.460 0.045 0.000 0.566 411 W HN -0.129 nan 8.180 nan 0.000 1.038 412 L N 1.756 123.135 121.223 0.259 0.000 1.944 412 L HA -0.186 4.154 4.340 -0.000 0.000 0.218 412 L C 1.720 178.533 176.870 -0.095 0.000 1.075 412 L CA 2.829 57.711 54.840 0.071 0.000 0.767 412 L CB -1.132 41.102 42.059 0.292 0.000 0.890 412 L HN 0.228 nan 8.230 nan 0.000 0.434 413 C N -0.857 118.404 119.300 -0.065 0.000 2.613 413 C HA 0.207 4.667 4.460 -0.000 0.000 0.273 413 C C 2.316 177.233 174.990 -0.121 0.000 1.304 413 C CA 0.288 59.252 59.018 -0.089 0.000 1.702 413 C CB -1.447 26.265 27.740 -0.046 0.000 1.792 413 C HN 0.568 nan 8.230 nan 0.000 0.588 414 S N 1.291 116.900 115.700 -0.151 0.000 2.566 414 S HA -0.034 4.436 4.470 -0.000 0.000 0.166 414 S C 1.896 176.370 174.600 -0.210 0.000 0.811 414 S CA 0.484 58.603 58.200 -0.136 0.000 0.940 414 S CB -0.221 62.936 63.200 -0.072 0.000 0.768 414 S HN 0.788 nan 8.310 nan 0.000 0.534 415 E N 0.383 120.419 120.200 -0.273 0.000 2.112 415 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 415 E C 1.944 178.148 176.600 -0.660 0.000 0.979 415 E CA 0.846 57.062 56.400 -0.307 0.000 0.814 415 E CB -0.449 29.213 29.700 -0.064 0.000 0.762 415 E HN 0.419 nan 8.360 nan 0.000 0.460 416 F N 2.506 121.730 119.950 -1.210 0.000 2.051 416 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 416 F C 2.355 177.710 175.800 -0.742 0.000 1.122 416 F CA 1.862 59.075 58.000 -1.311 0.000 1.201 416 F CB -0.224 37.730 39.000 -1.744 0.000 0.978 416 F HN -0.152 nan 8.300 nan 0.000 0.472 417 K N -0.010 120.030 120.400 -0.600 0.000 2.063 417 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 417 K C 2.020 178.379 176.600 -0.403 0.000 1.048 417 K CA 1.618 57.623 56.287 -0.470 0.000 0.928 417 K CB -0.162 32.204 32.500 -0.223 0.000 0.713 417 K HN 0.203 nan 8.250 nan 0.000 0.442 418 E N 0.361 120.350 120.200 -0.352 0.000 2.118 418 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 418 E C 2.066 178.472 176.600 -0.322 0.000 0.992 418 E CA 1.064 57.299 56.400 -0.276 0.000 0.804 418 E CB -0.184 29.383 29.700 -0.222 0.000 0.741 418 E HN 0.216 nan 8.360 nan 0.000 0.458 419 S N 0.410 115.855 115.700 -0.425 0.000 2.357 419 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 419 S C 1.918 176.268 174.600 -0.417 0.000 1.031 419 S CA 0.846 58.798 58.200 -0.414 0.000 0.982 419 S CB -0.066 62.921 63.200 -0.354 0.000 0.853 419 S HN 0.241 nan 8.310 nan 0.000 0.458 420 M N 1.216 120.499 119.600 -0.527 0.000 2.279 420 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 420 M C 1.393 177.663 176.300 -0.050 0.000 1.062 420 M CA 1.097 56.200 55.300 -0.328 0.000 1.099 420 M CB -1.007 31.306 32.600 -0.480 0.000 1.394 420 M HN 0.328 nan 8.290 nan 0.000 0.426 421 L N -2.375 118.768 121.223 -0.133 0.000 2.628 421 L HA 0.309 4.648 4.340 -0.000 0.000 0.229 421 L C 0.432 177.257 176.870 -0.074 0.000 1.137 421 L CA -0.091 54.719 54.840 -0.049 0.000 0.909 421 L CB -1.523 40.496 42.059 -0.068 0.000 1.137 421 L HN -0.198 nan 8.230 nan 0.000 0.470 422 T N 2.497 116.972 114.554 -0.133 0.000 2.916 422 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 422 T C -0.153 174.465 174.700 -0.135 0.000 1.025 422 T CA 0.475 62.477 62.100 -0.163 0.000 1.142 422 T CB 0.700 69.429 68.868 -0.232 0.000 0.947 422 T HN 0.179 nan 8.240 nan 0.000 0.544 423 L N 2.554 123.693 121.223 -0.140 0.000 2.562 423 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 423 L C 0.476 177.256 176.870 -0.150 0.000 0.949 423 L CA -0.633 54.123 54.840 -0.140 0.000 0.879 423 L CB 1.626 43.600 42.059 -0.141 0.000 1.278 423 L HN 1.008 nan 8.230 nan 0.000 0.404 424 G N 2.397 111.102 108.800 -0.158 0.000 2.814 424 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.677 424 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.677 424 G C 0.069 174.882 174.900 -0.146 0.000 1.429 424 G CA -0.091 44.922 45.100 -0.146 0.000 0.868 424 G HN 0.746 nan 8.290 nan 0.000 0.553 425 K N 0.447 120.769 120.400 -0.130 0.000 2.418 425 K HA 0.093 4.413 4.320 -0.000 0.000 0.195 425 K C 1.229 177.770 176.600 -0.100 0.000 1.035 425 K CA 0.882 57.097 56.287 -0.120 0.000 1.003 425 K CB 0.170 32.604 32.500 -0.110 0.000 0.793 425 K HN 0.669 nan 8.250 nan 0.000 0.494 426 E N 0.755 120.898 120.200 -0.095 0.000 2.405 426 E HA 0.114 4.464 4.350 -0.000 0.000 0.253 426 E C -0.307 176.243 176.600 -0.084 0.000 1.257 426 E CA -0.230 56.121 56.400 -0.081 0.000 0.960 426 E CB 0.841 30.494 29.700 -0.077 0.000 1.077 426 E HN 0.016 nan 8.360 nan 0.000 0.512 427 S N 0.052 115.709 115.700 -0.072 0.000 2.614 427 S HA 0.408 4.878 4.470 -0.000 0.000 0.259 427 S C -1.043 173.522 174.600 -0.058 0.000 1.118 427 S CA -1.124 57.034 58.200 -0.070 0.000 1.065 427 S CB 0.536 63.696 63.200 -0.066 0.000 1.121 427 S HN 0.384 nan 8.310 nan 0.000 0.458 428 K N 2.111 122.475 120.400 -0.059 0.000 2.613 428 K HA 0.576 4.896 4.320 -0.000 0.000 0.248 428 K C -0.417 176.155 176.600 -0.045 0.000 0.959 428 K CA -0.698 55.560 56.287 -0.048 0.000 0.855 428 K CB 1.994 34.466 32.500 -0.047 0.000 1.143 428 K HN 0.565 nan 8.250 nan 0.000 0.437 429 T N 0.535 115.066 114.554 -0.039 0.000 3.057 429 T HA 0.125 4.475 4.350 -0.000 0.000 0.254 429 T C -2.248 172.436 174.700 -0.026 0.000 0.965 429 T CA -0.144 61.936 62.100 -0.035 0.000 0.978 429 T CB -0.030 68.815 68.868 -0.039 0.000 1.169 429 T HN 0.320 nan 8.240 nan 0.000 0.489 430 P HA 0.119 nan 4.420 nan 0.000 0.235 430 P C 0.541 177.832 177.300 -0.015 0.000 1.068 430 P CA 1.137 64.226 63.100 -0.019 0.000 0.934 430 P CB -0.674 31.015 31.700 -0.018 0.000 0.863 431 G N 2.310 111.102 108.800 -0.013 0.000 2.372 431 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.290 431 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.290 431 G C 0.506 175.402 174.900 -0.007 0.000 0.965 431 G CA 0.876 45.970 45.100 -0.009 0.000 1.263 431 G HN 0.602 nan 8.290 nan 0.000 0.498 432 K N -0.622 119.774 120.400 -0.008 0.000 2.924 432 K HA 0.303 4.623 4.320 -0.000 0.000 0.232 432 K C 1.297 177.896 176.600 -0.001 0.000 1.932 432 K CA 0.577 56.861 56.287 -0.005 0.000 1.209 432 K CB -0.128 32.365 32.500 -0.012 0.000 2.242 432 K HN 0.702 nan 8.250 nan 0.000 0.463 433 S N 0.374 116.070 115.700 -0.007 0.000 2.439 433 S HA 0.441 4.911 4.470 -0.000 0.000 0.282 433 S C -0.151 174.450 174.600 0.001 0.000 1.170 433 S CA -0.371 57.827 58.200 -0.002 0.000 1.054 433 S CB 1.314 64.505 63.200 -0.016 0.000 0.956 433 S HN 0.172 nan 8.310 nan 0.000 0.490 434 S N 3.694 119.403 115.700 0.016 0.000 2.407 434 S HA 0.280 4.750 4.470 -0.000 0.000 0.166 434 S C -0.276 174.350 174.600 0.043 0.000 1.445 434 S CA -0.579 57.635 58.200 0.024 0.000 1.260 434 S CB -0.295 62.919 63.200 0.023 0.000 1.401 434 S HN 0.678 nan 8.310 nan 0.000 0.379 435 V N 4.154 124.094 119.914 0.043 0.000 2.694 435 V HA 0.180 4.300 4.120 -0.000 0.000 0.306 435 V C -2.025 174.127 176.094 0.096 0.000 1.054 435 V CA -0.929 61.411 62.300 0.067 0.000 1.161 435 V CB 0.045 31.900 31.823 0.054 0.000 0.916 435 V HN 0.525 nan 8.190 nan 0.000 0.490 436 P HA 0.322 nan 4.420 nan 0.000 0.275 436 P C -0.871 176.557 177.300 0.214 0.000 1.227 436 P CA -0.381 62.811 63.100 0.154 0.000 0.781 436 P CB 0.682 32.500 31.700 0.196 0.000 0.906 437 L N 4.766 126.121 121.223 0.220 0.000 2.342 437 L HA 0.459 4.799 4.340 -0.000 0.000 0.276 437 L C -1.633 175.427 176.870 0.316 0.000 0.997 437 L CA -0.614 54.390 54.840 0.274 0.000 0.838 437 L CB 0.387 42.573 42.059 0.211 0.000 1.224 437 L HN 0.207 nan 8.230 nan 0.000 0.416 438 Y N 5.559 125.971 120.300 0.185 0.000 2.335 438 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 438 Y C -0.369 175.620 175.900 0.148 0.000 0.987 438 Y CA -0.522 57.619 58.100 0.068 0.000 1.140 438 Y CB 1.407 39.724 38.460 -0.237 0.000 1.173 438 Y HN 0.417 nan 8.280 nan 0.000 0.486 439 L N 5.518 127.005 121.223 0.439 0.000 2.313 439 L HA 0.558 4.898 4.340 -0.000 0.000 0.283 439 L C -0.649 176.266 176.870 0.075 0.000 1.013 439 L CA -0.601 54.445 54.840 0.343 0.000 0.816 439 L CB 1.512 43.905 42.059 0.557 0.000 1.236 439 L HN 0.527 nan 8.230 nan 0.000 0.419 440 I N 3.692 124.118 120.570 -0.241 0.000 2.330 440 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 440 I C -1.127 174.594 176.117 -0.660 0.000 1.001 440 I CA -0.588 60.516 61.300 -0.326 0.000 1.193 440 I CB 1.217 39.014 38.000 -0.339 0.000 1.345 440 I HN 0.499 nan 8.210 nan 0.000 0.461 441 Y N 8.320 128.256 120.300 -0.606 0.000 2.442 441 Y HA 0.420 4.970 4.550 -0.000 0.000 0.330 441 Y C -2.751 173.108 175.900 -0.069 0.000 1.100 441 Y CA -2.178 55.572 58.100 -0.583 0.000 1.034 441 Y CB 2.483 40.383 38.460 -0.933 0.000 1.285 441 Y HN 0.372 nan 8.280 nan 0.000 0.440 442 P HA 0.033 nan 4.420 nan 0.000 0.262 442 P C -0.766 176.455 177.300 -0.132 0.000 1.182 442 P CA 0.423 63.296 63.100 -0.379 0.000 0.761 442 P CB 0.665 32.022 31.700 -0.572 0.000 0.795 443 S N 1.851 117.524 115.700 -0.046 0.000 2.632 443 S HA 0.154 4.624 4.470 -0.000 0.000 0.267 443 S C 1.343 175.912 174.600 -0.050 0.000 1.276 443 S CA -0.671 57.437 58.200 -0.154 0.000 0.998 443 S CB 0.409 63.292 63.200 -0.529 0.000 0.953 443 S HN 0.153 nan 8.310 nan 0.000 0.547 444 V N 1.185 121.090 119.914 -0.015 0.000 2.324 444 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 444 V C 2.831 178.895 176.094 -0.050 0.000 1.060 444 V CA 2.584 64.892 62.300 0.014 0.000 1.042 444 V CB -1.270 30.437 31.823 -0.193 0.000 0.650 444 V HN 1.016 nan 8.190 nan 0.000 0.450 445 E N 0.457 120.598 120.200 -0.098 0.000 2.150 445 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 445 E C 1.912 178.437 176.600 -0.126 0.000 0.985 445 E CA 1.644 57.984 56.400 -0.100 0.000 0.814 445 E CB -0.415 29.229 29.700 -0.094 0.000 0.752 445 E HN 0.733 nan 8.360 nan 0.000 0.466 446 N N -1.016 117.607 118.700 -0.129 0.000 2.084 446 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 446 N C 1.644 177.032 175.510 -0.204 0.000 1.030 446 N CA 1.421 54.399 53.050 -0.120 0.000 0.849 446 N CB 0.086 38.519 38.487 -0.089 0.000 1.012 446 N HN 0.017 nan 8.380 nan 0.000 0.423 447 V N 1.142 120.884 119.914 -0.286 0.000 2.379 447 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 447 V C 2.312 178.130 176.094 -0.460 0.000 1.044 447 V CA 1.367 63.394 62.300 -0.454 0.000 1.036 447 V CB -0.518 30.853 31.823 -0.753 0.000 0.664 447 V HN 0.292 nan 8.190 nan 0.000 0.453 448 R N 0.844 121.099 120.500 -0.408 0.000 2.091 448 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 448 R C 2.150 178.202 176.300 -0.414 0.000 1.136 448 R CA 2.132 57.877 56.100 -0.593 0.000 0.959 448 R CB -0.408 29.687 30.300 -0.342 0.000 0.856 448 R HN 0.668 nan 8.270 nan 0.000 0.437 449 T N -1.284 113.110 114.554 -0.267 0.000 3.169 449 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 449 T C 0.780 175.367 174.700 -0.188 0.000 1.111 449 T CA 0.096 62.076 62.100 -0.200 0.000 1.010 449 T CB -0.072 68.715 68.868 -0.136 0.000 0.984 449 T HN 0.269 nan 8.240 nan 0.000 0.537 450 S N 0.786 116.353 115.700 -0.222 0.000 2.600 450 S HA 0.342 4.812 4.470 -0.000 0.000 0.265 450 S C 1.356 175.860 174.600 -0.159 0.000 1.325 450 S CA -0.858 57.232 58.200 -0.184 0.000 1.002 450 S CB 0.429 63.491 63.200 -0.231 0.000 0.921 450 S HN 0.280 nan 8.310 nan 0.000 0.554 451 L N 0.536 121.691 121.223 -0.114 0.000 2.079 451 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 451 L C 2.709 179.587 176.870 0.014 0.000 1.081 451 L CA 1.752 56.547 54.840 -0.075 0.000 0.752 451 L CB -0.623 41.398 42.059 -0.063 0.000 0.896 451 L HN 0.795 nan 8.230 nan 0.000 0.433 452 E N -0.707 119.498 120.200 0.009 0.000 2.318 452 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 452 E C 1.171 177.858 176.600 0.146 0.000 0.998 452 E CA 0.389 56.861 56.400 0.120 0.000 0.859 452 E CB 0.240 29.944 29.700 0.007 0.000 0.812 452 E HN 0.500 nan 8.360 nan 0.000 0.492 453 G N 0.570 109.335 108.800 -0.058 0.000 2.584 453 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.229 453 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.229 453 G C 0.236 174.986 174.900 -0.249 0.000 1.320 453 G CA 0.041 45.046 45.100 -0.158 0.000 0.891 453 G HN 0.155 nan 8.290 nan 0.000 0.573 454 Y N 1.356 121.623 120.300 -0.055 0.000 2.241 454 Y HA -0.020 4.530 4.550 -0.000 0.000 0.286 454 Y C 0.732 176.374 175.900 -0.430 0.000 1.166 454 Y CA 2.337 60.282 58.100 -0.260 0.000 1.203 454 Y CB -1.586 36.987 38.460 0.187 0.000 0.977 454 Y HN 0.343 nan 8.280 nan 0.000 0.529 455 P HA -0.197 nan 4.420 nan 0.000 0.220 455 P C 1.380 178.629 177.300 -0.085 0.000 1.144 455 P CA 2.049 65.229 63.100 0.132 0.000 0.800 455 P CB -0.105 31.703 31.700 0.180 0.000 0.772 456 A N -0.206 122.471 122.820 -0.238 0.000 2.019 456 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 456 A C 2.382 179.686 177.584 -0.466 0.000 1.164 456 A CA 1.793 53.642 52.037 -0.314 0.000 0.644 456 A CB -1.759 17.017 19.000 -0.373 0.000 0.805 456 A HN 0.292 nan 8.150 nan 0.000 0.449 457 G N -0.677 107.644 108.800 -0.798 0.000 2.559 457 G HA2 0.092 4.052 3.960 -0.000 0.000 0.216 457 G HA3 0.092 4.052 3.960 -0.000 0.000 0.216 457 G C 1.307 176.201 174.900 -0.010 0.000 1.126 457 G CA 0.990 45.510 45.100 -0.966 0.000 0.778 457 G HN 0.668 nan 8.290 nan 0.000 0.543 458 G N 0.231 109.041 108.800 0.018 0.000 2.509 458 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.218 458 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.218 458 G C 1.473 176.413 174.900 0.068 0.000 1.124 458 G CA 1.051 46.265 45.100 0.191 0.000 0.776 458 G HN 0.402 nan 8.290 nan 0.000 0.547 459 S N -0.243 115.466 115.700 0.015 0.000 2.575 459 S HA 0.398 4.868 4.470 -0.000 0.000 0.237 459 S C 0.155 174.820 174.600 0.109 0.000 0.975 459 S CA -0.299 57.929 58.200 0.048 0.000 0.960 459 S CB 0.242 63.438 63.200 -0.007 0.000 0.822 459 S HN 0.192 nan 8.310 nan 0.000 0.472 460 L N 2.867 124.185 121.223 0.158 0.000 2.529 460 L HA 0.322 4.662 4.340 -0.000 0.000 0.246 460 L C -2.464 174.757 176.870 0.584 0.000 1.394 460 L CA -1.541 53.488 54.840 0.314 0.000 0.906 460 L CB 1.432 43.582 42.059 0.152 0.000 1.170 460 L HN -0.115 nan 8.230 nan 0.000 0.501 461 P HA -0.101 nan 4.420 nan 0.000 0.238 461 P C -0.663 177.047 177.300 0.684 0.000 1.714 461 P CA 0.019 63.343 63.100 0.374 0.000 0.908 461 P CB -0.330 31.391 31.700 0.035 0.000 1.893 462 Y N 2.482 123.156 120.300 0.622 0.000 2.404 462 Y HA 0.266 4.815 4.550 -0.000 0.000 0.344 462 Y C 0.462 176.567 175.900 0.343 0.000 0.995 462 Y CA -1.712 56.625 58.100 0.395 0.000 1.201 462 Y CB 0.437 39.081 38.460 0.308 0.000 1.151 462 Y HN 0.067 nan 8.280 nan 0.000 0.517 463 S N 5.152 121.061 115.700 0.348 0.000 2.586 463 S HA 0.196 4.666 4.470 -0.000 0.000 0.274 463 S C 1.104 175.565 174.600 -0.232 0.000 1.281 463 S CA -0.797 57.399 58.200 -0.007 0.000 1.035 463 S CB 1.267 64.541 63.200 0.123 0.000 0.962 463 S HN 0.716 nan 8.310 nan 0.000 0.512 464 I N 2.065 122.449 120.570 -0.310 0.000 2.264 464 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 464 I C 2.215 178.214 176.117 -0.195 0.000 1.111 464 I CA 1.739 62.866 61.300 -0.290 0.000 1.382 464 I CB -0.803 37.033 38.000 -0.273 0.000 1.060 464 I HN 0.797 nan 8.210 nan 0.000 0.418 465 Q N -0.246 119.471 119.800 -0.138 0.000 2.061 465 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 465 Q C 2.292 178.259 176.000 -0.056 0.000 0.984 465 Q CA 2.677 58.431 55.803 -0.081 0.000 0.846 465 Q CB -0.989 27.719 28.738 -0.050 0.000 0.902 465 Q HN 0.467 nan 8.270 nan 0.000 0.421 466 T N 0.303 114.840 114.554 -0.028 0.000 2.770 466 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 466 T C 1.814 176.528 174.700 0.024 0.000 1.039 466 T CA 1.177 63.299 62.100 0.038 0.000 1.142 466 T CB -0.460 68.508 68.868 0.168 0.000 0.868 466 T HN 0.410 nan 8.240 nan 0.000 0.435 467 A N 2.380 125.121 122.820 -0.130 0.000 1.865 467 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 467 A C 2.157 179.700 177.584 -0.069 0.000 1.191 467 A CA 2.049 53.972 52.037 -0.190 0.000 0.623 467 A CB -0.767 17.831 19.000 -0.669 0.000 0.826 467 A HN 0.772 nan 8.150 nan 0.000 0.444 468 E N -0.547 119.598 120.200 -0.092 0.000 2.273 468 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 468 E C 0.945 177.527 176.600 -0.030 0.000 1.002 468 E CA 1.248 57.616 56.400 -0.054 0.000 0.828 468 E CB -0.203 29.460 29.700 -0.063 0.000 0.747 468 E HN 0.347 nan 8.360 nan 0.000 0.491 469 K N 0.757 121.143 120.400 -0.024 0.000 2.444 469 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 469 K C 0.669 177.293 176.600 0.040 0.000 1.024 469 K CA 0.429 56.726 56.287 0.016 0.000 1.077 469 K CB 0.395 32.910 32.500 0.024 0.000 0.833 469 K HN 0.546 nan 8.250 nan 0.000 0.517 470 Q N -1.088 118.653 119.800 -0.098 0.000 2.507 470 Q HA 0.269 4.609 4.340 -0.000 0.000 0.317 470 Q C -0.142 175.378 176.000 -0.801 0.000 0.798 470 Q CA -0.262 55.314 55.803 -0.378 0.000 1.063 470 Q CB -0.121 28.319 28.738 -0.497 0.000 1.410 470 Q HN -0.162 nan 8.270 nan 0.000 0.386 471 N N 1.304 119.767 118.700 -0.396 0.000 2.430 471 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 471 N C 1.197 176.448 175.510 -0.432 0.000 1.032 471 N CA 1.619 54.415 53.050 -0.425 0.000 0.893 471 N CB -0.015 38.433 38.487 -0.064 0.000 0.957 471 N HN 0.694 nan 8.380 nan 0.000 0.442 472 W N 0.571 121.745 121.300 -0.211 0.000 2.374 472 W HA -0.080 4.580 4.660 -0.000 0.000 0.288 472 W C 1.580 178.041 176.519 -0.096 0.000 1.218 472 W CA -0.071 57.208 57.345 -0.109 0.000 1.245 472 W CB -1.100 28.341 29.460 -0.031 0.000 1.126 472 W HN -0.027 nan 8.180 nan 0.000 0.545 473 L N 1.846 122.447 121.223 -1.037 0.000 2.131 473 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 473 L C 2.473 178.997 176.870 -0.577 0.000 1.092 473 L CA 2.144 56.444 54.840 -0.900 0.000 0.759 473 L CB -1.086 40.153 42.059 -1.368 0.000 0.903 473 L HN 0.029 nan 8.230 nan 0.000 0.435 474 H N -2.033 116.665 119.070 -0.620 0.000 2.545 474 H HA 0.013 4.569 4.556 -0.000 0.000 0.282 474 H C 1.965 177.095 175.328 -0.330 0.000 1.020 474 H CA 0.563 56.171 56.048 -0.733 0.000 1.243 474 H CB 0.027 29.523 29.762 -0.443 0.000 1.377 474 H HN 0.328 nan 8.280 nan 0.000 0.581 475 S N -0.016 115.625 115.700 -0.098 0.000 2.515 475 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 475 S C 0.811 175.289 174.600 -0.204 0.000 0.987 475 S CA 0.668 58.781 58.200 -0.144 0.000 0.936 475 S CB -0.046 63.031 63.200 -0.204 0.000 0.766 475 S HN 0.488 nan 8.310 nan 0.000 0.528 476 Y N -0.203 120.105 120.300 0.015 0.000 2.478 476 Y HA 0.346 4.896 4.550 -0.000 0.000 0.261 476 Y C 0.508 176.611 175.900 0.338 0.000 1.127 476 Y CA -0.722 57.485 58.100 0.179 0.000 1.288 476 Y CB 0.013 38.638 38.460 0.274 0.000 1.084 476 Y HN 0.151 nan 8.280 nan 0.000 0.530 477 F N 0.624 120.540 119.950 -0.056 0.000 2.484 477 F HA 0.173 4.700 4.527 -0.000 0.000 0.360 477 F C 0.126 175.584 175.800 -0.568 0.000 1.101 477 F CA -0.206 57.601 58.000 -0.322 0.000 1.251 477 F CB 0.409 38.944 39.000 -0.774 0.000 1.132 477 F HN 0.054 nan 8.300 nan 0.000 0.570 478 H N 1.382 120.407 119.070 -0.074 0.000 2.690 478 H HA 0.323 4.879 4.556 -0.000 0.000 0.368 478 H C -0.647 174.814 175.328 0.221 0.000 1.150 478 H CA -1.075 55.038 56.048 0.109 0.000 1.174 478 H CB 1.432 31.281 29.762 0.145 0.000 1.684 478 H HN 0.415 nan 8.280 nan 0.000 0.538 479 K N 0.980 121.639 120.400 0.431 0.000 2.276 479 K HA -0.001 4.319 4.320 -0.000 0.000 0.259 479 K C -0.267 176.440 176.600 0.178 0.000 1.001 479 K CA -0.406 56.074 56.287 0.323 0.000 0.927 479 K CB 1.129 33.740 32.500 0.185 0.000 0.969 479 K HN 0.522 nan 8.250 nan 0.000 0.490 480 W N 1.969 123.234 121.300 -0.058 0.000 2.311 480 W HA 0.189 4.849 4.660 -0.000 0.000 0.310 480 W C -0.834 175.633 176.519 -0.087 0.000 1.274 480 W CA 0.010 57.275 57.345 -0.133 0.000 1.215 480 W CB 1.206 30.553 29.460 -0.188 0.000 1.227 480 W HN 0.402 nan 8.180 nan 0.000 0.523 481 S N 4.315 119.563 115.700 -0.753 0.000 2.575 481 S HA 0.704 5.174 4.470 -0.000 0.000 0.278 481 S C -0.700 173.425 174.600 -0.792 0.000 1.139 481 S CA -0.177 57.670 58.200 -0.588 0.000 0.954 481 S CB 1.328 64.356 63.200 -0.287 0.000 1.054 481 S HN 0.751 nan 8.310 nan 0.000 0.483 482 A N 3.959 126.409 122.820 -0.617 0.000 3.165 482 A HA 0.391 4.711 4.320 -0.000 0.000 0.212 482 A C 0.789 178.202 177.584 -0.286 0.000 0.935 482 A CA -0.303 51.447 52.037 -0.478 0.000 1.100 482 A CB 0.114 18.782 19.000 -0.553 0.000 1.260 482 A HN 0.689 nan 8.150 nan 0.000 0.532 483 E N -0.216 119.841 120.200 -0.239 0.000 2.110 483 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 483 E C 1.902 178.399 176.600 -0.172 0.000 0.988 483 E CA 1.769 58.053 56.400 -0.194 0.000 0.804 483 E CB -0.315 29.309 29.700 -0.126 0.000 0.745 483 E HN 0.604 nan 8.360 nan 0.000 0.458 484 T N 0.652 115.125 114.554 -0.134 0.000 2.778 484 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 484 T C 1.658 176.327 174.700 -0.052 0.000 1.050 484 T CA 1.901 63.957 62.100 -0.075 0.000 1.137 484 T CB -0.055 68.759 68.868 -0.091 0.000 0.860 484 T HN 0.234 nan 8.240 nan 0.000 0.468 485 S N -1.100 114.521 115.700 -0.131 0.000 2.650 485 S HA 0.471 4.941 4.470 -0.000 0.000 0.240 485 S C 1.394 175.758 174.600 -0.393 0.000 1.007 485 S CA 0.481 58.624 58.200 -0.094 0.000 0.984 485 S CB 0.139 63.320 63.200 -0.032 0.000 0.910 485 S HN 0.872 nan 8.310 nan 0.000 0.509 486 G N 1.967 110.325 108.800 -0.737 0.000 2.283 486 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 486 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 486 G C 0.367 174.985 174.900 -0.470 0.000 1.029 486 G CA 0.357 44.805 45.100 -1.085 0.000 0.840 486 G HN 0.587 nan 8.290 nan 0.000 0.505 487 R N -0.383 119.979 120.500 -0.230 0.000 2.662 487 R HA 0.307 4.647 4.340 -0.000 0.000 0.396 487 R C 1.913 178.299 176.300 0.143 0.000 1.096 487 R CA 0.371 56.466 56.100 -0.009 0.000 1.081 487 R CB 0.293 30.666 30.300 0.123 0.000 1.382 487 R HN 0.240 nan 8.270 nan 0.000 0.580 488 S N 1.075 116.763 115.700 -0.020 0.000 2.419 488 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 488 S C 1.263 175.962 174.600 0.165 0.000 1.016 488 S CA 1.008 59.213 58.200 0.008 0.000 0.974 488 S CB -0.023 63.119 63.200 -0.097 0.000 0.786 488 S HN 0.438 nan 8.310 nan 0.000 0.492 489 N N 0.872 119.613 118.700 0.067 0.000 2.236 489 N HA 0.209 4.949 4.740 -0.000 0.000 0.196 489 N C -0.121 175.378 175.510 -0.019 0.000 1.114 489 N CA 0.097 53.152 53.050 0.008 0.000 0.859 489 N CB 0.487 38.947 38.487 -0.046 0.000 0.982 489 N HN 0.223 nan 8.380 nan 0.000 0.493 490 A N 1.326 124.170 122.820 0.040 0.000 2.444 490 A HA 0.411 4.731 4.320 -0.000 0.000 0.332 490 A C 0.234 177.726 177.584 -0.154 0.000 1.430 490 A CA -0.487 51.527 52.037 -0.038 0.000 0.975 490 A CB 0.186 19.189 19.000 0.005 0.000 1.147 490 A HN 0.003 nan 8.150 nan 0.000 0.524 491 M N 4.430 123.848 119.600 -0.303 0.000 2.248 491 M HA 0.123 4.603 4.480 -0.000 0.000 0.343 491 M C -1.953 173.959 176.300 -0.647 0.000 1.243 491 M CA -1.642 53.322 55.300 -0.559 0.000 1.025 491 M CB 0.012 32.343 32.600 -0.449 0.000 1.759 491 M HN 0.414 nan 8.290 nan 0.000 0.452 492 P HA 0.029 nan 4.420 nan 0.000 0.282 492 P C -0.537 176.514 177.300 -0.414 0.000 1.262 492 P CA 0.304 62.871 63.100 -0.889 0.000 0.773 492 P CB 0.444 31.231 31.700 -1.521 0.000 0.879 493 H N 3.403 122.292 119.070 -0.302 0.000 3.170 493 H HA 0.300 4.856 4.556 -0.000 0.000 0.264 493 H C 0.428 175.709 175.328 -0.078 0.000 1.113 493 H CA -0.431 55.516 56.048 -0.169 0.000 1.194 493 H CB 0.752 30.419 29.762 -0.157 0.000 1.553 493 H HN 0.352 nan 8.280 nan 0.000 0.538 494 I N 2.118 122.643 120.570 -0.074 0.000 2.823 494 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 494 I C -0.798 175.331 176.117 0.021 0.000 1.091 494 I CA -0.211 61.112 61.300 0.039 0.000 1.365 494 I CB 0.529 38.641 38.000 0.186 0.000 1.427 494 I HN -0.001 nan 8.210 nan 0.000 0.583 495 K N 4.023 124.490 120.400 0.110 0.000 2.378 495 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 495 K C -1.082 175.612 176.600 0.158 0.000 0.931 495 K CA -0.568 55.791 56.287 0.119 0.000 0.794 495 K CB 2.182 34.811 32.500 0.214 0.000 1.181 495 K HN 0.696 nan 8.250 nan 0.000 0.425 496 T N -1.338 113.195 114.554 -0.035 0.000 2.868 496 T HA 0.688 5.038 4.350 -0.000 0.000 0.306 496 T C -1.378 173.065 174.700 -0.428 0.000 1.224 496 T CA -0.847 61.192 62.100 -0.103 0.000 1.012 496 T CB 0.686 69.535 68.868 -0.032 0.000 1.221 496 T HN 0.363 nan 8.240 nan 0.000 0.499 497 Y N 1.195 121.477 120.300 -0.031 0.000 2.470 497 Y HA 0.734 5.284 4.550 -0.000 0.000 0.341 497 Y C 0.016 175.810 175.900 -0.177 0.000 1.021 497 Y CA -1.149 56.999 58.100 0.079 0.000 1.025 497 Y CB 2.378 41.038 38.460 0.334 0.000 1.266 497 Y HN 1.073 nan 8.280 nan 0.000 0.448 498 M N 0.971 120.403 119.600 -0.280 0.000 2.721 498 M HA 0.756 5.236 4.480 -0.000 0.000 0.271 498 M C -1.702 174.051 176.300 -0.911 0.000 1.259 498 M CA -1.084 53.788 55.300 -0.714 0.000 0.835 498 M CB 2.792 35.228 32.600 -0.274 0.000 1.689 498 M HN 0.479 nan 8.290 nan 0.000 0.470 499 R N 1.764 121.643 120.500 -1.034 0.000 2.494 499 R HA 0.559 4.899 4.340 -0.000 0.000 0.284 499 R C -2.868 173.294 176.300 -0.230 0.000 1.525 499 R CA -1.361 54.353 56.100 -0.644 0.000 1.460 499 R CB 0.889 30.687 30.300 -0.837 0.000 1.134 499 R HN 0.454 nan 8.270 nan 0.000 0.592 500 P HA 0.137 nan 4.420 nan 0.000 0.276 500 P C -0.606 176.306 177.300 -0.646 0.000 1.252 500 P CA -0.270 62.611 63.100 -0.364 0.000 0.802 500 P CB 1.154 32.602 31.700 -0.420 0.000 1.035 501 S N 0.288 115.300 115.700 -1.146 0.000 2.624 501 S HA 0.216 4.686 4.470 -0.000 0.000 0.263 501 S C -1.725 172.116 174.600 -1.266 0.000 1.287 501 S CA -0.957 56.056 58.200 -1.977 0.000 0.990 501 S CB -0.672 61.526 63.200 -1.670 0.000 0.950 501 S HN 0.270 nan 8.310 nan 0.000 0.561 502 P HA -0.102 nan 4.420 nan 0.000 0.218 502 P C 0.554 177.574 177.300 -0.466 0.000 1.146 502 P CA 1.444 64.185 63.100 -0.598 0.000 0.813 502 P CB -0.139 31.354 31.700 -0.345 0.000 0.778 503 D N -2.633 117.521 120.400 -0.410 0.000 2.395 503 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 503 D C 0.306 176.620 176.300 0.024 0.000 1.110 503 D CA -0.652 53.282 54.000 -0.110 0.000 0.835 503 D CB -0.939 39.806 40.800 -0.093 0.000 0.965 503 D HN 0.101 nan 8.370 nan 0.000 0.505 504 F N 0.406 120.188 119.950 -0.280 0.000 2.973 504 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 504 F C 1.734 177.415 175.800 -0.198 0.000 0.737 504 F CA 0.874 58.723 58.000 -0.251 0.000 1.151 504 F CB -2.460 36.409 39.000 -0.218 0.000 1.440 504 F HN 0.200 nan 8.300 nan 0.000 0.367 505 S N -0.724 114.921 115.700 -0.091 0.000 2.527 505 S HA 0.097 4.567 4.470 -0.000 0.000 0.222 505 S C 0.579 175.136 174.600 -0.070 0.000 0.985 505 S CA 0.666 58.832 58.200 -0.056 0.000 0.921 505 S CB 0.164 63.333 63.200 -0.052 0.000 0.772 505 S HN 0.609 nan 8.310 nan 0.000 0.529 506 K N 0.666 120.976 120.400 -0.151 0.000 2.533 506 K HA 0.708 5.028 4.320 -0.000 0.000 0.272 506 K C -1.176 175.362 176.600 -0.104 0.000 0.985 506 K CA -1.247 54.992 56.287 -0.080 0.000 0.876 506 K CB 1.491 33.983 32.500 -0.014 0.000 1.452 506 K HN 0.278 nan 8.250 nan 0.000 0.439 507 I N -2.850 117.753 120.570 0.054 0.000 2.730 507 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 507 I C 0.107 176.322 176.117 0.163 0.000 1.089 507 I CA -0.999 60.346 61.300 0.075 0.000 1.041 507 I CB 2.436 40.428 38.000 -0.013 0.000 1.235 507 I HN 0.799 nan 8.210 nan 0.000 0.423 508 A N 4.980 127.881 122.820 0.135 0.000 2.132 508 A HA 0.308 4.628 4.320 -0.000 0.000 0.213 508 A C 0.243 177.917 177.584 0.151 0.000 1.154 508 A CA 0.557 52.621 52.037 0.046 0.000 0.753 508 A CB -0.006 18.962 19.000 -0.052 0.000 0.826 508 A HN 0.934 nan 8.150 nan 0.000 0.469 509 W N -4.510 116.835 121.300 0.075 0.000 3.079 509 W HA 0.522 5.182 4.660 -0.000 0.000 0.329 509 W C -2.394 174.215 176.519 0.150 0.000 1.181 509 W CA -1.638 55.790 57.345 0.138 0.000 1.160 509 W CB -0.055 29.452 29.460 0.078 0.000 1.423 509 W HN 0.045 nan 8.180 nan 0.000 0.566 510 F N 2.899 123.052 119.950 0.338 0.000 2.581 510 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 510 F C -1.938 174.102 175.800 0.400 0.000 1.113 510 F CA -1.014 57.025 58.000 0.064 0.000 0.935 510 F CB 1.820 40.365 39.000 -0.759 0.000 1.232 510 F HN 0.348 nan 8.300 nan 0.000 0.445 511 L N 7.341 128.566 121.223 0.005 0.000 2.385 511 L HA 0.824 5.164 4.340 -0.000 0.000 0.273 511 L C -1.949 174.950 176.870 0.047 0.000 0.990 511 L CA -0.822 54.164 54.840 0.244 0.000 0.821 511 L CB 1.773 44.093 42.059 0.435 0.000 1.279 511 L HN 0.525 nan 8.230 nan 0.000 0.412 512 V N 5.143 125.253 119.914 0.326 0.000 2.495 512 V HA 0.899 5.019 4.120 -0.000 0.000 0.298 512 V C -0.560 175.747 176.094 0.355 0.000 1.031 512 V CA 0.567 63.094 62.300 0.379 0.000 0.871 512 V CB 1.809 33.993 31.823 0.601 0.000 0.988 512 V HN 1.092 nan 8.190 nan 0.000 0.432 513 T N 2.493 117.243 114.554 0.327 0.000 2.711 513 T HA 0.325 4.675 4.350 -0.000 0.000 0.302 513 T C 0.734 175.543 174.700 0.182 0.000 1.373 513 T CA 0.278 62.520 62.100 0.237 0.000 1.000 513 T CB 1.556 70.564 68.868 0.234 0.000 1.483 513 T HN 1.060 nan 8.240 nan 0.000 0.499 514 S N 0.489 116.248 115.700 0.098 0.000 2.524 514 S HA 0.429 4.899 4.470 -0.000 0.000 0.216 514 S C 1.024 175.731 174.600 0.179 0.000 0.987 514 S CA 0.269 58.524 58.200 0.092 0.000 0.909 514 S CB -0.212 62.996 63.200 0.013 0.000 0.781 514 S HN 1.050 nan 8.310 nan 0.000 0.521 515 A N 2.757 125.621 122.820 0.074 0.000 2.438 515 A HA 0.410 4.730 4.320 -0.000 0.000 0.280 515 A C 0.394 178.105 177.584 0.212 0.000 1.160 515 A CA -0.516 51.485 52.037 -0.059 0.000 0.821 515 A CB -0.102 18.537 19.000 -0.602 0.000 1.101 515 A HN 0.377 nan 8.150 nan 0.000 0.515 516 N N 0.669 119.422 118.700 0.089 0.000 2.364 516 N HA 0.176 4.916 4.740 -0.000 0.000 0.264 516 N C -0.274 175.354 175.510 0.197 0.000 1.263 516 N CA -0.464 52.687 53.050 0.169 0.000 0.959 516 N CB 0.456 38.937 38.487 -0.010 0.000 1.204 516 N HN 0.535 nan 8.380 nan 0.000 0.550 517 L N 1.299 122.439 121.223 -0.138 0.000 2.384 517 L HA 0.185 4.525 4.340 -0.000 0.000 0.258 517 L C -0.222 176.472 176.870 -0.293 0.000 1.266 517 L CA 0.257 54.891 54.840 -0.343 0.000 1.162 517 L CB -1.375 40.000 42.059 -1.139 0.000 1.375 517 L HN 0.533 nan 8.230 nan 0.000 0.420 518 S N 1.365 116.984 115.700 -0.134 0.000 2.550 518 S HA 0.443 4.913 4.470 -0.000 0.000 0.270 518 S C 0.591 174.970 174.600 -0.368 0.000 1.145 518 S CA -0.900 57.111 58.200 -0.315 0.000 0.852 518 S CB 1.392 64.453 63.200 -0.232 0.000 1.119 518 S HN 0.425 nan 8.310 nan 0.000 0.465 519 K N 1.117 121.097 120.400 -0.700 0.000 2.147 519 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 519 K C 2.288 178.792 176.600 -0.160 0.000 1.049 519 K CA 1.334 57.249 56.287 -0.620 0.000 0.936 519 K CB -0.514 31.552 32.500 -0.723 0.000 0.722 519 K HN 0.721 nan 8.250 nan 0.000 0.446 520 A N 1.603 124.327 122.820 -0.160 0.000 1.908 520 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 520 A C 2.340 179.887 177.584 -0.062 0.000 1.181 520 A CA 2.005 53.994 52.037 -0.080 0.000 0.627 520 A CB -0.530 18.420 19.000 -0.083 0.000 0.818 520 A HN 0.343 nan 8.150 nan 0.000 0.445 521 A N -2.022 120.740 122.820 -0.097 0.000 1.878 521 A HA 0.034 4.354 4.320 -0.000 0.000 0.213 521 A C 1.888 179.359 177.584 -0.187 0.000 1.192 521 A CA 1.052 52.970 52.037 -0.197 0.000 0.619 521 A CB -0.661 18.143 19.000 -0.327 0.000 0.837 521 A HN 0.707 nan 8.150 nan 0.000 0.446 522 W N -0.738 120.667 121.300 0.175 0.000 2.942 522 W HA 0.412 5.072 4.660 -0.000 0.000 0.263 522 W C 1.141 177.939 176.519 0.465 0.000 1.296 522 W CA 1.032 58.601 57.345 0.374 0.000 1.504 522 W CB 0.218 30.028 29.460 0.583 0.000 1.096 522 W HN 0.648 nan 8.180 nan 0.000 0.639 523 G N 0.638 109.765 108.800 0.546 0.000 2.712 523 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 523 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 523 G C -1.144 174.117 174.900 0.601 0.000 1.181 523 G CA -0.803 44.555 45.100 0.430 0.000 0.762 523 G HN 0.515 nan 8.290 nan 0.000 0.641 524 A N 1.594 124.639 122.820 0.375 0.000 2.356 524 A HA 0.822 5.142 4.320 -0.000 0.000 0.310 524 A C 0.218 177.972 177.584 0.284 0.000 1.075 524 A CA -0.611 51.687 52.037 0.435 0.000 0.746 524 A CB 1.238 20.348 19.000 0.182 0.000 1.221 524 A HN 1.385 nan 8.150 nan 0.000 0.443 525 L N 2.155 123.571 121.223 0.322 0.000 2.453 525 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 525 L C 0.586 177.522 176.870 0.110 0.000 1.182 525 L CA 0.570 55.502 54.840 0.154 0.000 0.858 525 L CB 0.482 42.653 42.059 0.187 0.000 1.120 525 L HN 0.819 nan 8.230 nan 0.000 0.474 526 E N 2.589 122.816 120.200 0.045 0.000 2.431 526 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 526 E C -0.766 175.841 176.600 0.012 0.000 0.953 526 E CA -1.022 55.396 56.400 0.030 0.000 0.810 526 E CB 1.384 31.089 29.700 0.008 0.000 1.369 526 E HN 0.231 nan 8.360 nan 0.000 0.440 527 K N 2.027 122.432 120.400 0.008 0.000 3.451 527 K HA -0.248 4.072 4.320 -0.000 0.000 0.273 527 K C -0.446 176.160 176.600 0.010 0.000 0.944 527 K CA 0.925 57.214 56.287 0.003 0.000 0.734 527 K CB -1.875 30.619 32.500 -0.010 0.000 1.437 527 K HN 0.809 nan 8.250 nan 0.000 0.454 528 N N -0.577 118.135 118.700 0.020 0.000 2.740 528 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 528 N C 0.660 176.189 175.510 0.031 0.000 1.062 528 N CA 2.526 55.591 53.050 0.025 0.000 0.704 528 N CB -1.193 37.305 38.487 0.018 0.000 0.968 528 N HN 1.014 nan 8.380 nan 0.000 0.547 529 G N -2.080 106.744 108.800 0.039 0.000 2.168 529 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 529 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 529 G C 0.850 175.762 174.900 0.020 0.000 0.977 529 G CA 1.391 46.521 45.100 0.050 0.000 0.659 529 G HN 1.379 nan 8.290 nan 0.000 0.533 530 T N -3.402 111.152 114.554 -0.001 0.000 3.060 530 T HA 0.455 4.805 4.350 -0.000 0.000 0.249 530 T C 0.687 175.357 174.700 -0.050 0.000 1.079 530 T CA 1.127 63.218 62.100 -0.016 0.000 1.013 530 T CB 0.619 69.485 68.868 -0.004 0.000 0.975 530 T HN 0.617 nan 8.240 nan 0.000 0.518 531 Q N 0.423 120.185 119.800 -0.065 0.000 2.347 531 Q HA 0.594 4.934 4.340 -0.000 0.000 0.271 531 Q C -2.160 173.778 176.000 -0.103 0.000 1.064 531 Q CA -1.109 54.648 55.803 -0.078 0.000 0.800 531 Q CB 2.075 30.778 28.738 -0.058 0.000 1.304 531 Q HN 0.306 nan 8.270 nan 0.000 0.438 532 L N 4.485 125.646 121.223 -0.104 0.000 2.287 532 L HA 0.485 4.825 4.340 -0.000 0.000 0.287 532 L C -1.131 175.767 176.870 0.047 0.000 1.022 532 L CA -0.169 54.627 54.840 -0.073 0.000 0.814 532 L CB 1.502 43.442 42.059 -0.198 0.000 1.217 532 L HN 0.714 nan 8.230 nan 0.000 0.420 533 M N 6.727 126.353 119.600 0.044 0.000 2.180 533 M HA 0.474 4.954 4.480 -0.000 0.000 0.350 533 M C -1.429 174.917 176.300 0.077 0.000 1.125 533 M CA -0.308 54.998 55.300 0.010 0.000 1.031 533 M CB 0.999 33.588 32.600 -0.019 0.000 1.623 533 M HN 0.568 nan 8.290 nan 0.000 0.451 534 I N 5.217 125.828 120.570 0.068 0.000 2.465 534 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 534 I C 0.832 176.933 176.117 -0.027 0.000 1.014 534 I CA -0.443 60.897 61.300 0.067 0.000 1.093 534 I CB 2.179 40.258 38.000 0.132 0.000 1.267 534 I HN 0.731 nan 8.210 nan 0.000 0.431 535 R N 2.064 122.546 120.500 -0.031 0.000 2.156 535 R HA 0.217 4.557 4.340 -0.000 0.000 0.207 535 R C 0.333 176.594 176.300 -0.065 0.000 1.040 535 R CA 0.348 56.423 56.100 -0.040 0.000 1.013 535 R CB 0.267 30.574 30.300 0.012 0.000 0.931 535 R HN 0.522 nan 8.270 nan 0.000 0.465 536 S N -0.580 115.075 115.700 -0.074 0.000 2.739 536 S HA 0.430 4.900 4.470 -0.000 0.000 0.306 536 S C -1.041 173.489 174.600 -0.117 0.000 1.115 536 S CA -0.645 57.533 58.200 -0.037 0.000 0.985 536 S CB 0.932 64.130 63.200 -0.004 0.000 1.133 536 S HN 0.011 nan 8.310 nan 0.000 0.541 537 Y N 1.228 121.505 120.300 -0.039 0.000 2.330 537 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 537 Y C 0.643 176.514 175.900 -0.049 0.000 1.036 537 Y CA -0.311 57.758 58.100 -0.052 0.000 1.125 537 Y CB 0.985 39.416 38.460 -0.049 0.000 1.194 537 Y HN 0.449 nan 8.280 nan 0.000 0.469 538 E N 2.790 123.048 120.200 0.098 0.000 2.408 538 E HA 0.593 4.943 4.350 -0.000 0.000 0.275 538 E C -1.831 174.728 176.600 -0.069 0.000 0.935 538 E CA -0.967 55.427 56.400 -0.011 0.000 0.775 538 E CB 3.296 32.910 29.700 -0.144 0.000 1.277 538 E HN 0.439 nan 8.360 nan 0.000 0.455 539 L N 0.036 121.194 121.223 -0.107 0.000 2.505 539 L HA 0.783 5.123 4.340 -0.000 0.000 0.259 539 L C -0.645 176.191 176.870 -0.056 0.000 0.952 539 L CA -0.049 54.690 54.840 -0.168 0.000 0.840 539 L CB 2.194 44.065 42.059 -0.314 0.000 1.358 539 L HN 0.667 nan 8.230 nan 0.000 0.409 540 G N 1.691 110.475 108.800 -0.026 0.000 2.645 540 G HA2 0.669 4.629 3.960 -0.000 0.000 0.292 540 G HA3 0.669 4.629 3.960 -0.000 0.000 0.292 540 G C -1.845 173.082 174.900 0.045 0.000 1.415 540 G CA -0.024 45.121 45.100 0.076 0.000 0.785 540 G HN 1.056 nan 8.290 nan 0.000 0.483 541 V N -1.948 118.003 119.914 0.060 0.000 2.709 541 V HA 0.848 4.968 4.120 -0.000 0.000 0.308 541 V C -0.906 175.147 176.094 -0.067 0.000 1.062 541 V CA -1.139 61.084 62.300 -0.127 0.000 0.901 541 V CB 1.485 32.999 31.823 -0.516 0.000 1.003 541 V HN 0.895 nan 8.190 nan 0.000 0.425 542 L N 4.394 125.569 121.223 -0.079 0.000 2.295 542 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 542 L C -1.074 175.832 176.870 0.060 0.000 1.035 542 L CA -0.167 54.725 54.840 0.086 0.000 0.806 542 L CB 1.173 43.282 42.059 0.084 0.000 1.214 542 L HN 0.634 nan 8.230 nan 0.000 0.426 543 F N 6.067 126.231 119.950 0.356 0.000 2.361 543 F HA 0.500 5.027 4.527 -0.000 0.000 0.364 543 F C -0.332 175.840 175.800 0.620 0.000 1.117 543 F CA -0.420 57.875 58.000 0.492 0.000 1.071 543 F CB 0.886 40.001 39.000 0.192 0.000 1.188 543 F HN 0.202 nan 8.300 nan 0.000 0.464 544 L N 5.842 127.533 121.223 0.780 0.000 2.322 544 L HA 0.387 4.726 4.340 -0.000 0.000 0.281 544 L C -1.683 175.450 176.870 0.439 0.000 1.014 544 L CA -1.922 53.213 54.840 0.491 0.000 0.815 544 L CB 2.075 44.338 42.059 0.339 0.000 1.247 544 L HN 0.286 nan 8.230 nan 0.000 0.421 545 P HA -0.228 nan 4.420 nan 0.000 0.216 545 P C 1.681 179.075 177.300 0.157 0.000 1.154 545 P CA 1.602 64.513 63.100 -0.314 0.000 0.865 545 P CB 0.213 31.605 31.700 -0.513 0.000 0.789 546 S N -0.331 115.445 115.700 0.128 0.000 2.387 546 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 546 S C 2.039 176.739 174.600 0.167 0.000 1.035 546 S CA 1.421 59.703 58.200 0.137 0.000 1.014 546 S CB -1.532 61.739 63.200 0.118 0.000 0.836 546 S HN 0.156 nan 8.310 nan 0.000 0.466 547 A N -0.144 122.818 122.820 0.237 0.000 2.168 547 A HA 0.351 4.671 4.320 -0.000 0.000 0.215 547 A C 1.258 178.757 177.584 -0.141 0.000 1.152 547 A CA 0.475 52.530 52.037 0.029 0.000 0.716 547 A CB -0.653 18.336 19.000 -0.018 0.000 0.794 547 A HN 0.617 nan 8.150 nan 0.000 0.465 548 F N -1.447 118.641 119.950 0.230 0.000 2.683 548 F HA 0.386 4.913 4.527 -0.000 0.000 0.306 548 F C 1.655 177.558 175.800 0.170 0.000 1.102 548 F CA 0.426 58.575 58.000 0.248 0.000 1.244 548 F CB 0.568 39.846 39.000 0.464 0.000 1.029 548 F HN 0.286 nan 8.300 nan 0.000 0.545 549 G N 0.947 109.886 108.800 0.233 0.000 2.189 549 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 549 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 549 G C 0.204 175.196 174.900 0.153 0.000 0.975 549 G CA 0.289 45.483 45.100 0.157 0.000 0.644 549 G HN 0.298 nan 8.290 nan 0.000 0.537 550 L N -0.942 120.394 121.223 0.189 0.000 2.416 550 L HA 0.651 4.991 4.340 -0.000 0.000 0.263 550 L C 1.348 178.235 176.870 0.029 0.000 1.065 550 L CA -0.351 54.560 54.840 0.118 0.000 0.798 550 L CB 0.963 43.115 42.059 0.154 0.000 1.267 550 L HN 0.057 nan 8.230 nan 0.000 0.467 551 D N -1.195 119.207 120.400 0.005 0.000 2.338 551 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 551 D C 0.101 176.354 176.300 -0.078 0.000 0.997 551 D CA 0.470 54.455 54.000 -0.025 0.000 0.880 551 D CB 0.641 41.444 40.800 0.004 0.000 0.980 551 D HN 0.538 nan 8.370 nan 0.000 0.509 552 S N -1.834 113.812 115.700 -0.090 0.000 2.611 552 S HA 0.462 4.932 4.470 -0.000 0.000 0.268 552 S C -1.157 173.382 174.600 -0.102 0.000 1.156 552 S CA -1.045 57.080 58.200 -0.124 0.000 0.817 552 S CB 0.424 63.671 63.200 0.079 0.000 1.122 552 S HN -0.004 nan 8.310 nan 0.000 0.466 553 F N 1.177 121.167 119.950 0.066 0.000 2.450 553 F HA 0.554 5.081 4.527 -0.000 0.000 0.332 553 F C 0.778 176.585 175.800 0.013 0.000 1.093 553 F CA -0.966 57.049 58.000 0.025 0.000 1.003 553 F CB 1.719 40.654 39.000 -0.107 0.000 1.151 553 F HN 0.392 nan 8.300 nan 0.000 0.474 554 K N 1.636 122.175 120.400 0.232 0.000 2.144 554 K HA 0.477 4.797 4.320 -0.000 0.000 0.270 554 K C -0.844 175.797 176.600 0.069 0.000 1.005 554 K CA -0.692 55.662 56.287 0.112 0.000 0.932 554 K CB 1.823 34.376 32.500 0.088 0.000 1.021 554 K HN 0.309 nan 8.250 nan 0.000 0.462 555 V N 3.104 123.030 119.914 0.020 0.000 2.546 555 V HA 0.105 4.225 4.120 -0.000 0.000 0.284 555 V C 0.184 176.255 176.094 -0.038 0.000 1.050 555 V CA -0.441 61.847 62.300 -0.021 0.000 0.981 555 V CB 1.120 32.925 31.823 -0.030 0.000 0.990 555 V HN 0.626 nan 8.190 nan 0.000 0.474 556 K N 4.592 124.944 120.400 -0.080 0.000 2.267 556 K HA 0.297 4.617 4.320 -0.000 0.000 0.282 556 K C -0.108 176.443 176.600 -0.081 0.000 1.078 556 K CA -0.416 55.821 56.287 -0.084 0.000 0.903 556 K CB 0.529 32.953 32.500 -0.127 0.000 1.111 556 K HN 0.648 nan 8.250 nan 0.000 0.475 557 Q N 2.081 121.851 119.800 -0.051 0.000 2.448 557 Q HA 0.120 4.460 4.340 -0.000 0.000 0.192 557 Q C 0.661 176.648 176.000 -0.022 0.000 1.001 557 Q CA -0.165 55.616 55.803 -0.036 0.000 1.018 557 Q CB 1.239 29.979 28.738 0.002 0.000 1.290 557 Q HN 0.547 nan 8.270 nan 0.000 0.517 558 K N -0.520 119.885 120.400 0.008 0.000 2.166 558 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 558 K C 0.740 177.386 176.600 0.077 0.000 1.052 558 K CA 0.545 56.852 56.287 0.032 0.000 0.969 558 K CB -0.130 32.382 32.500 0.021 0.000 0.761 558 K HN 0.271 nan 8.250 nan 0.000 0.459 570 F N 5.526 125.229 119.950 -0.412 0.000 2.427 570 F HA 0.549 5.076 4.527 -0.000 0.000 0.352 570 F C -1.764 173.681 175.800 -0.593 0.000 1.100 570 F CA -1.996 55.471 58.000 -0.888 0.000 1.191 570 F CB 1.518 39.775 39.000 -1.238 0.000 1.128 570 F HN 0.388 nan 8.300 nan 0.000 0.533 571 P HA 0.071 nan 4.420 nan 0.000 0.247 571 P C -0.802 176.209 177.300 -0.482 0.000 1.756 571 P CA 0.055 62.789 63.100 -0.610 0.000 1.117 571 P CB 0.414 31.813 31.700 -0.501 0.000 1.869 572 V N 6.961 126.684 119.914 -0.318 0.000 2.479 572 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 572 V C -0.485 175.455 176.094 -0.257 0.000 1.031 572 V CA -0.879 61.240 62.300 -0.302 0.000 1.038 572 V CB 0.702 32.347 31.823 -0.296 0.000 0.981 572 V HN 0.398 nan 8.190 nan 0.000 0.478 573 P HA -0.044 nan 4.420 nan 0.000 0.230 573 P C -0.247 177.014 177.300 -0.066 0.000 1.158 573 P CA 1.030 64.128 63.100 -0.004 0.000 0.769 573 P CB 0.080 31.948 31.700 0.279 0.000 0.807 574 Y N -2.047 118.186 120.300 -0.112 0.000 2.633 574 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 574 Y C -0.081 175.659 175.900 -0.267 0.000 1.045 574 Y CA -2.057 55.828 58.100 -0.359 0.000 1.098 574 Y CB -0.045 38.062 38.460 -0.588 0.000 1.296 574 Y HN -0.369 nan 8.280 nan 0.000 0.494 575 D N 1.623 121.942 120.400 -0.136 0.000 2.372 575 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 575 D C -0.620 175.600 176.300 -0.132 0.000 1.121 575 D CA 0.265 54.177 54.000 -0.146 0.000 0.898 575 D CB 1.239 41.934 40.800 -0.175 0.000 1.202 575 D HN 0.503 nan 8.370 nan 0.000 0.428 576 L N 2.465 123.574 121.223 -0.191 0.000 2.381 576 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 576 L C -2.075 174.554 176.870 -0.401 0.000 0.997 576 L CA -1.783 52.849 54.840 -0.347 0.000 0.818 576 L CB 2.224 44.146 42.059 -0.229 0.000 1.310 576 L HN 0.196 nan 8.230 nan 0.000 0.416 577 P HA 0.360 nan 4.420 nan 0.000 0.276 577 P C -2.770 174.182 177.300 -0.580 0.000 1.261 577 P CA -1.575 60.818 63.100 -1.179 0.000 0.800 577 P CB -0.021 30.919 31.700 -1.268 0.000 1.066 578 P HA 0.243 nan 4.420 nan 0.000 0.275 578 P C -0.418 176.943 177.300 0.101 0.000 1.228 578 P CA -0.038 62.952 63.100 -0.183 0.000 0.786 578 P CB 0.466 32.029 31.700 -0.229 0.000 0.927 579 E N 2.440 122.738 120.200 0.163 0.000 2.174 579 E HA 0.256 4.606 4.350 -0.000 0.000 0.282 579 E C -0.677 176.110 176.600 0.312 0.000 0.992 579 E CA -0.890 55.641 56.400 0.219 0.000 0.803 579 E CB 0.517 30.270 29.700 0.088 0.000 1.090 579 E HN 0.246 nan 8.360 nan 0.000 0.396 580 L N 5.253 126.604 121.223 0.213 0.000 2.483 580 L HA 0.072 4.412 4.340 -0.000 0.000 0.276 580 L C -0.665 176.265 176.870 0.100 0.000 1.213 580 L CA 0.041 54.800 54.840 -0.135 0.000 0.843 580 L CB 0.141 42.105 42.059 -0.158 0.000 1.107 580 L HN 0.523 nan 8.230 nan 0.000 0.487 581 Y N 2.797 123.052 120.300 -0.076 0.000 2.683 581 Y HA 0.255 4.805 4.550 -0.000 0.000 0.340 581 Y C 1.066 176.966 175.900 0.000 0.000 1.245 581 Y CA 0.072 58.181 58.100 0.015 0.000 1.485 581 Y CB 0.070 38.571 38.460 0.069 0.000 1.328 581 Y HN 0.729 nan 8.280 nan 0.000 0.603 582 G N 0.744 109.619 108.800 0.125 0.000 2.562 582 G HA2 0.295 4.255 3.960 -0.000 0.000 0.275 582 G HA3 0.295 4.255 3.960 -0.000 0.000 0.275 582 G C 0.803 175.744 174.900 0.067 0.000 1.196 582 G CA -0.024 45.114 45.100 0.064 0.000 0.908 582 G HN 0.711 nan 8.290 nan 0.000 0.524 583 S N -0.412 115.315 115.700 0.045 0.000 2.419 583 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 583 S C 1.710 176.333 174.600 0.039 0.000 1.016 583 S CA 1.666 59.892 58.200 0.044 0.000 0.974 583 S CB -0.152 63.066 63.200 0.029 0.000 0.786 583 S HN 0.569 nan 8.310 nan 0.000 0.492 584 K N 1.018 121.432 120.400 0.023 0.000 2.374 584 K HA 0.387 4.707 4.320 -0.000 0.000 0.196 584 K C -0.291 176.305 176.600 -0.006 0.000 1.023 584 K CA -0.264 56.032 56.287 0.014 0.000 1.103 584 K CB -0.271 32.234 32.500 0.008 0.000 0.848 584 K HN 0.239 nan 8.250 nan 0.000 0.528 585 D N 1.769 122.153 120.400 -0.026 0.000 2.313 585 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 585 D C -0.164 176.085 176.300 -0.084 0.000 1.094 585 D CA -0.025 53.892 54.000 -0.137 0.000 0.925 585 D CB 0.881 41.492 40.800 -0.315 0.000 1.188 585 D HN -0.019 nan 8.370 nan 0.000 0.430 586 R N 1.245 121.659 120.500 -0.142 0.000 2.725 586 R HA 0.412 4.752 4.340 -0.000 0.000 0.277 586 R C -2.615 173.744 176.300 0.100 0.000 0.987 586 R CA -1.736 54.379 56.100 0.025 0.000 0.901 586 R CB 1.935 32.255 30.300 0.034 0.000 1.207 586 R HN 0.262 nan 8.270 nan 0.000 0.463 587 P HA -0.015 nan 4.420 nan 0.000 0.271 587 P C -0.125 177.462 177.300 0.477 0.000 1.216 587 P CA -0.339 63.147 63.100 0.642 0.000 0.776 587 P CB 0.863 32.876 31.700 0.522 0.000 0.881 588 W N 5.885 127.470 121.300 0.475 0.000 2.397 588 W HA 0.202 4.862 4.660 -0.000 0.000 0.327 588 W C -1.465 175.336 176.519 0.469 0.000 1.421 588 W CA 0.138 57.652 57.345 0.281 0.000 1.288 588 W CB 0.045 29.552 29.460 0.077 0.000 1.312 588 W HN 0.267 nan 8.180 nan 0.000 0.559 589 I N 9.610 129.875 120.570 -0.508 0.000 2.410 589 I HA 0.031 4.201 4.170 -0.000 0.000 0.286 589 I C 1.111 176.850 176.117 -0.630 0.000 1.009 589 I CA -0.771 60.312 61.300 -0.362 0.000 1.111 589 I CB 1.123 38.932 38.000 -0.318 0.000 1.262 589 I HN 0.662 nan 8.210 nan 0.000 0.443 590 W N 7.156 128.302 121.300 -0.256 0.000 2.392 590 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 590 W C 0.473 177.155 176.519 0.272 0.000 1.225 590 W CA 1.043 58.465 57.345 0.128 0.000 1.233 590 W CB -0.473 29.307 29.460 0.535 0.000 1.122 590 W HN 0.648 nan 8.180 nan 0.000 0.561 591 N N 1.824 119.892 118.700 -1.054 0.000 2.453 591 N HA 0.164 4.904 4.740 -0.000 0.000 0.270 591 N C -0.188 174.967 175.510 -0.591 0.000 1.195 591 N CA -0.145 52.251 53.050 -1.090 0.000 0.902 591 N CB -1.023 36.486 38.487 -1.629 0.000 1.186 591 N HN 0.449 nan 8.380 nan 0.000 0.510 592 I N -4.334 115.949 120.570 -0.478 0.000 2.828 592 I HA 0.731 4.901 4.170 -0.000 0.000 0.302 592 I C -2.934 172.813 176.117 -0.617 0.000 1.101 592 I CA -2.640 58.356 61.300 -0.506 0.000 1.031 592 I CB 3.006 40.699 38.000 -0.513 0.000 1.231 592 I HN -0.260 nan 8.210 nan 0.000 0.427 593 P HA 0.299 nan 4.420 nan 0.000 0.279 593 P C -1.822 175.065 177.300 -0.689 0.000 1.252 593 P CA -0.106 62.712 63.100 -0.470 0.000 0.811 593 P CB 0.726 32.252 31.700 -0.290 0.000 1.035 594 Y N 0.115 120.396 120.300 -0.032 0.000 2.349 594 Y HA 0.267 4.817 4.550 -0.000 0.000 0.324 594 Y C 0.909 176.768 175.900 -0.068 0.000 1.005 594 Y CA -0.582 57.469 58.100 -0.082 0.000 1.240 594 Y CB 1.673 40.020 38.460 -0.189 0.000 1.117 594 Y HN 0.148 nan 8.280 nan 0.000 0.463 595 V N -1.437 118.541 119.914 0.106 0.000 3.398 595 V HA 0.252 4.372 4.120 -0.000 0.000 0.298 595 V C 1.188 177.356 176.094 0.123 0.000 1.496 595 V CA -0.021 62.338 62.300 0.099 0.000 1.044 595 V CB 0.519 32.364 31.823 0.036 0.000 0.880 595 V HN 0.552 nan 8.190 nan 0.000 0.443 596 K N 1.976 122.461 120.400 0.141 0.000 2.057 596 K HA 0.366 4.686 4.320 -0.000 0.000 0.206 596 K C 0.911 177.592 176.600 0.134 0.000 1.050 596 K CA 1.547 57.906 56.287 0.119 0.000 0.935 596 K CB 0.036 32.603 32.500 0.112 0.000 0.715 596 K HN 0.657 nan 8.250 nan 0.000 0.439 597 A N 1.829 124.764 122.820 0.192 0.000 2.393 597 A HA 0.439 4.759 4.320 -0.000 0.000 0.306 597 A C -2.681 175.065 177.584 0.269 0.000 1.050 597 A CA -1.699 50.445 52.037 0.178 0.000 0.724 597 A CB 1.273 20.351 19.000 0.131 0.000 1.248 597 A HN -0.118 nan 8.150 nan 0.000 0.424 598 P HA 0.324 nan 4.420 nan 0.000 0.276 598 P C -1.069 176.288 177.300 0.095 0.000 1.252 598 P CA -0.021 63.217 63.100 0.231 0.000 0.802 598 P CB 0.972 32.763 31.700 0.151 0.000 1.035 599 D N -1.146 119.275 120.400 0.035 0.000 2.511 599 D HA 0.053 4.693 4.640 -0.000 0.000 0.276 599 D C 1.100 177.319 176.300 -0.136 0.000 1.220 599 D CA -0.310 53.559 54.000 -0.218 0.000 1.077 599 D CB -1.001 39.546 40.800 -0.422 0.000 1.126 599 D HN 0.364 nan 8.370 nan 0.000 0.583 600 T N -3.761 110.649 114.554 -0.240 0.000 3.077 600 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 600 T C 0.802 175.251 174.700 -0.417 0.000 1.146 600 T CA 0.973 62.880 62.100 -0.321 0.000 1.091 600 T CB -0.513 68.106 68.868 -0.414 0.000 0.892 600 T HN 0.470 nan 8.240 nan 0.000 0.533 601 H N -0.029 119.043 119.070 0.003 0.000 2.672 601 H HA 0.398 4.954 4.556 -0.000 0.000 0.277 601 H C 1.889 177.253 175.328 0.060 0.000 1.074 601 H CA 0.076 56.148 56.048 0.038 0.000 1.173 601 H CB 0.556 30.353 29.762 0.057 0.000 1.558 601 H HN 0.548 nan 8.280 nan 0.000 0.539 602 G N 1.490 110.364 108.800 0.123 0.000 2.159 602 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.256 602 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.256 602 G C 0.142 175.143 174.900 0.169 0.000 0.977 602 G CA 0.012 45.185 45.100 0.122 0.000 0.652 602 G HN 0.311 nan 8.290 nan 0.000 0.531 603 N N -0.142 118.698 118.700 0.233 0.000 2.485 603 N HA 0.770 5.510 4.740 -0.000 0.000 0.280 603 N C 0.501 176.272 175.510 0.434 0.000 1.205 603 N CA -0.288 52.937 53.050 0.291 0.000 0.959 603 N CB 0.770 39.445 38.487 0.313 0.000 1.206 603 N HN 0.083 nan 8.380 nan 0.000 0.545 604 M N -0.296 119.532 119.600 0.380 0.000 2.849 604 M HA 0.380 4.860 4.480 -0.000 0.000 0.299 604 M C -0.560 175.923 176.300 0.305 0.000 1.223 604 M CA -0.586 54.925 55.300 0.350 0.000 0.856 604 M CB 1.702 34.411 32.600 0.181 0.000 1.680 604 M HN 0.501 nan 8.290 nan 0.000 0.506 605 W N 1.582 122.745 121.300 -0.228 0.000 2.475 605 W HA 0.630 5.290 4.660 -0.000 0.000 0.320 605 W C -2.087 174.362 176.519 -0.117 0.000 1.022 605 W CA -0.520 56.733 57.345 -0.155 0.000 1.240 605 W CB 1.275 30.553 29.460 -0.302 0.000 1.328 605 W HN 0.262 nan 8.180 nan 0.000 0.439 606 V N 8.031 127.647 119.914 -0.496 0.000 2.380 606 V HA 0.160 4.280 4.120 -0.000 0.000 0.268 606 V C -1.665 174.087 176.094 -0.569 0.000 1.008 606 V CA -1.308 60.738 62.300 -0.423 0.000 0.823 606 V CB 0.743 32.432 31.823 -0.225 0.000 1.053 606 V HN 0.479 nan 8.190 nan 0.000 0.446 607 P HA 0.037 nan 4.420 nan 0.000 0.276 607 P C 0.812 177.970 177.300 -0.238 0.000 1.300 607 P CA 0.511 63.335 63.100 -0.461 0.000 0.909 607 P CB 0.223 31.710 31.700 -0.355 0.000 1.036 608 S N 0.000 115.657 115.700 -0.072 0.000 2.498 608 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 608 S CA 0.000 58.206 58.200 0.010 0.000 1.107 608 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517