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 3mdy_1_A DATA FIRST_RESID 174 DATA SEQUENCE ESLRDLIEQS QSSGSGSGLP LLVQRTIAKQ IQMVKQIGKG RYGEVWMGKW DATA SEQUENCE RGEKVAVKVF FTTEEASWFR ETEIYQTVLM RHENILGFIA ADIKGTGSWT DATA SEQUENCE QLYLITDYHE NGSLYDYLKS TTLDAKSMLK LAYSSVSGLC HLHTEIFSTQ DATA SEQUENCE GKPAIAHRDL KSKNILVKKN GTCCIADLGL AVKFIXXXXX XXXXPNTRVG DATA SEQUENCE TKRYMPPEVL DESLNRNHFQ SYIMADMYSF GLILWEVARR CVSGGIVEEY DATA SEQUENCE QLPYHDLVPS DPSYEDMREI VCIKKLRPSF PNRWSSDECL RQMGKLMTEC DATA SEQUENCE WAHNPASRLT ALRVKKTLAK MSESQDIKL 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 174 E HA 0.000 nan 4.350 nan 0.000 0.291 174 E C 0.000 176.512 176.600 -0.146 0.000 1.382 174 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 174 E CB 0.000 29.589 29.700 -0.185 0.000 0.812 175 S N 2.630 118.281 115.700 -0.082 0.000 2.560 175 S HA 0.208 4.679 4.470 0.000 0.000 0.323 175 S C 1.528 176.114 174.600 -0.024 0.000 1.191 175 S CA -0.126 58.043 58.200 -0.052 0.000 1.231 175 S CB -0.636 62.545 63.200 -0.031 0.000 1.224 175 S HN 0.413 nan 8.310 nan 0.000 0.545 176 L N 4.753 125.967 121.223 -0.015 0.000 2.064 176 L HA -0.233 4.107 4.340 0.000 0.000 0.216 176 L C 3.121 180.022 176.870 0.051 0.000 1.077 176 L CA 2.738 57.610 54.840 0.053 0.000 0.766 176 L CB -2.066 40.050 42.059 0.095 0.000 0.890 176 L HN 0.861 nan 8.230 nan 0.000 0.435 177 R N 0.008 120.526 120.500 0.031 0.000 2.083 177 R HA -0.200 4.140 4.340 0.000 0.000 0.237 177 R C 1.878 178.193 176.300 0.026 0.000 1.137 177 R CA 1.941 58.058 56.100 0.028 0.000 0.951 177 R CB -1.456 28.856 30.300 0.021 0.000 0.851 177 R HN 0.464 nan 8.270 nan 0.000 0.434 178 D N 0.524 120.934 120.400 0.017 0.000 2.144 178 D HA -0.077 4.563 4.640 0.000 0.000 0.199 178 D C 2.008 178.322 176.300 0.023 0.000 0.984 178 D CA 1.200 55.209 54.000 0.015 0.000 0.834 178 D CB -0.208 40.595 40.800 0.004 0.000 0.955 178 D HN 0.315 nan 8.370 nan 0.000 0.465 179 L N 0.476 121.717 121.223 0.030 0.000 2.046 179 L HA -0.127 4.213 4.340 0.000 0.000 0.208 179 L C 2.426 179.328 176.870 0.053 0.000 1.077 179 L CA 1.010 55.878 54.840 0.047 0.000 0.747 179 L CB -0.334 41.770 42.059 0.075 0.000 0.896 179 L HN 0.015 nan 8.230 nan 0.000 0.432 180 I N -1.034 119.567 120.570 0.052 0.000 2.252 180 I HA -0.257 3.914 4.170 0.000 0.000 0.245 180 I C 2.373 178.516 176.117 0.044 0.000 1.102 180 I CA 1.117 62.446 61.300 0.048 0.000 1.385 180 I CB -0.215 37.809 38.000 0.041 0.000 1.064 180 I HN 0.261 nan 8.210 nan 0.000 0.414 181 E N 0.341 120.563 120.200 0.037 0.000 2.077 181 E HA -0.269 4.081 4.350 0.000 0.000 0.193 181 E C 2.229 178.847 176.600 0.031 0.000 0.989 181 E CA 1.132 57.551 56.400 0.032 0.000 0.800 181 E CB -0.060 29.655 29.700 0.024 0.000 0.746 181 E HN 0.489 nan 8.360 nan 0.000 0.452 182 Q N -0.021 119.797 119.800 0.029 0.000 2.096 182 Q HA -0.173 4.168 4.340 0.000 0.000 0.204 182 Q C 2.350 178.370 176.000 0.032 0.000 0.982 182 Q CA 1.932 57.752 55.803 0.028 0.000 0.850 182 Q CB -0.069 28.685 28.738 0.026 0.000 0.901 182 Q HN 0.275 nan 8.270 nan 0.000 0.422 183 S N -0.293 115.430 115.700 0.039 0.000 2.425 183 S HA -0.064 4.407 4.470 0.000 0.000 0.225 183 S C 1.728 176.355 174.600 0.045 0.000 1.024 183 S CA 0.368 58.594 58.200 0.043 0.000 0.951 183 S CB -0.011 63.219 63.200 0.049 0.000 0.796 183 S HN 0.297 nan 8.310 nan 0.000 0.498 184 Q N 1.167 120.996 119.800 0.048 0.000 2.389 184 Q HA 0.150 4.491 4.340 0.000 0.000 0.204 184 Q C 2.010 178.035 176.000 0.041 0.000 0.944 184 Q CA 0.926 56.759 55.803 0.051 0.000 0.908 184 Q CB -0.139 28.634 28.738 0.059 0.000 1.002 184 Q HN 0.570 nan 8.270 nan 0.000 0.493 185 S N 0.555 116.276 115.700 0.035 0.000 2.368 185 S HA -0.186 4.284 4.470 0.000 0.000 0.225 185 S C 1.937 176.554 174.600 0.028 0.000 1.030 185 S CA 1.241 59.459 58.200 0.029 0.000 0.999 185 S CB -0.274 62.941 63.200 0.024 0.000 0.844 185 S HN 0.410 nan 8.310 nan 0.000 0.459 186 S N 0.680 116.398 115.700 0.029 0.000 2.380 186 S HA 0.245 4.715 4.470 0.000 0.000 0.217 186 S C 0.944 175.562 174.600 0.029 0.000 1.036 186 S CA 1.523 59.739 58.200 0.028 0.000 1.050 186 S CB -0.689 62.528 63.200 0.029 0.000 1.016 186 S HN 0.838 nan 8.310 nan 0.000 0.419 187 G N -2.595 106.225 108.800 0.033 0.000 2.356 187 G HA2 0.403 4.363 3.960 0.000 0.000 0.300 187 G HA3 0.403 4.363 3.960 0.000 0.000 0.300 187 G C 0.250 175.172 174.900 0.036 0.000 1.331 187 G CA 0.129 45.250 45.100 0.034 0.000 0.905 187 G HN 1.035 nan 8.290 nan 0.000 0.587 188 S N -2.024 113.697 115.700 0.035 0.000 1.991 188 S HA -0.181 4.289 4.470 0.000 0.000 0.246 188 S C 1.393 176.015 174.600 0.037 0.000 0.933 188 S CA 2.481 60.699 58.200 0.031 0.000 1.899 188 S CB -1.478 61.737 63.200 0.024 0.000 1.228 188 S HN 2.409 nan 8.310 nan 0.000 0.496 189 G N 1.791 110.620 108.800 0.048 0.000 2.332 189 G HA2 0.559 4.519 3.960 0.000 0.000 0.310 189 G HA3 0.559 4.519 3.960 0.000 0.000 0.310 189 G C -0.312 174.650 174.900 0.103 0.000 1.123 189 G CA 0.207 45.346 45.100 0.064 0.000 0.873 189 G HN 0.543 nan 8.290 nan 0.000 0.460 190 S N 0.393 116.168 115.700 0.126 0.000 2.564 190 S HA 0.648 5.118 4.470 0.000 0.000 0.278 190 S C 0.972 175.786 174.600 0.357 0.000 1.333 190 S CA 0.709 59.033 58.200 0.205 0.000 1.048 190 S CB 0.938 64.267 63.200 0.214 0.000 0.900 190 S HN 1.926 nan 8.310 nan 0.000 0.505 191 G N 1.239 110.208 108.800 0.282 0.000 2.582 191 G HA2 -0.153 3.807 3.960 0.000 0.000 0.222 191 G HA3 -0.153 3.807 3.960 0.000 0.000 0.222 191 G C -0.808 174.134 174.900 0.070 0.000 1.311 191 G CA -0.853 44.337 45.100 0.151 0.000 0.915 191 G HN 0.676 nan 8.290 nan 0.000 0.528 192 L N 2.199 123.413 121.223 -0.014 0.000 2.453 192 L HA 0.417 4.758 4.340 0.000 0.000 0.261 192 L C -1.313 175.584 176.870 0.046 0.000 1.179 192 L CA -1.663 53.186 54.840 0.014 0.000 0.813 192 L CB 0.745 42.791 42.059 -0.021 0.000 1.110 192 L HN 0.480 nan 8.230 nan 0.000 0.466 193 P HA -0.046 nan 4.420 nan 0.000 0.269 193 P C 0.554 177.877 177.300 0.039 0.000 1.209 193 P CA -0.307 62.822 63.100 0.047 0.000 0.776 193 P CB 0.762 32.488 31.700 0.044 0.000 0.876 194 L N 3.638 124.884 121.223 0.040 0.000 1.991 194 L HA -0.236 4.104 4.340 0.000 0.000 0.221 194 L C 2.146 179.029 176.870 0.022 0.000 1.079 194 L CA 2.132 56.991 54.840 0.032 0.000 0.778 194 L CB -1.301 40.776 42.059 0.030 0.000 0.893 194 L HN 0.266 nan 8.230 nan 0.000 0.437 195 L N -1.026 120.212 121.223 0.025 0.000 2.127 195 L HA -0.194 4.146 4.340 0.000 0.000 0.211 195 L C 2.554 179.439 176.870 0.025 0.000 1.089 195 L CA 1.444 56.298 54.840 0.023 0.000 0.757 195 L CB -1.145 40.930 42.059 0.027 0.000 0.899 195 L HN 0.261 nan 8.230 nan 0.000 0.434 196 V N -0.753 119.180 119.914 0.032 0.000 2.379 196 V HA -0.252 3.868 4.120 0.000 0.000 0.245 196 V C 2.527 178.608 176.094 -0.023 0.000 1.044 196 V CA 1.106 63.433 62.300 0.044 0.000 1.036 196 V CB -0.456 31.417 31.823 0.083 0.000 0.664 196 V HN 0.470 nan 8.190 nan 0.000 0.453 197 Q N 0.033 119.805 119.800 -0.046 0.000 2.077 197 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 197 Q C 1.946 177.882 176.000 -0.106 0.000 0.989 197 Q CA 1.289 57.030 55.803 -0.103 0.000 0.853 197 Q CB -0.198 28.517 28.738 -0.038 0.000 0.907 197 Q HN 0.458 nan 8.270 nan 0.000 0.418 198 R N 0.427 120.898 120.500 -0.050 0.000 2.346 198 R HA 0.017 4.357 4.340 0.000 0.000 0.225 198 R C 1.528 177.797 176.300 -0.052 0.000 0.987 198 R CA 0.714 56.787 56.100 -0.045 0.000 1.106 198 R CB -0.407 29.885 30.300 -0.013 0.000 1.090 198 R HN 0.396 nan 8.270 nan 0.000 0.502 199 T N -3.838 110.680 114.554 -0.060 0.000 3.022 199 T HA 0.237 4.587 4.350 0.000 0.000 0.250 199 T C 1.837 176.487 174.700 -0.084 0.000 1.060 199 T CA -0.078 62.008 62.100 -0.023 0.000 1.013 199 T CB 0.055 68.965 68.868 0.071 0.000 0.982 199 T HN 0.049 nan 8.240 nan 0.000 0.508 200 I N 1.576 122.002 120.570 -0.240 0.000 2.400 200 I HA 0.121 4.291 4.170 0.000 0.000 0.248 200 I C 3.118 179.068 176.117 -0.278 0.000 1.109 200 I CA 0.849 61.860 61.300 -0.481 0.000 1.425 200 I CB -0.462 37.080 38.000 -0.764 0.000 1.094 200 I HN 0.294 nan 8.210 nan 0.000 0.425 201 A N 1.191 123.885 122.820 -0.210 0.000 1.908 201 A HA -0.285 4.035 4.320 0.000 0.000 0.218 201 A C 2.381 179.879 177.584 -0.143 0.000 1.181 201 A CA 2.121 54.020 52.037 -0.229 0.000 0.627 201 A CB -0.578 18.118 19.000 -0.507 0.000 0.818 201 A HN 0.408 nan 8.150 nan 0.000 0.445 202 K N -0.599 119.734 120.400 -0.112 0.000 2.288 202 K HA -0.098 4.222 4.320 0.000 0.000 0.201 202 K C 1.787 178.395 176.600 0.014 0.000 1.048 202 K CA 1.391 57.646 56.287 -0.053 0.000 0.956 202 K CB -0.124 32.350 32.500 -0.042 0.000 0.746 202 K HN 0.650 nan 8.250 nan 0.000 0.461 203 Q N 0.153 119.986 119.800 0.055 0.000 2.391 203 Q HA 0.196 4.536 4.340 0.000 0.000 0.211 203 Q C 0.323 176.462 176.000 0.232 0.000 0.908 203 Q CA -0.110 55.801 55.803 0.179 0.000 0.920 203 Q CB 0.599 29.561 28.738 0.373 0.000 1.056 203 Q HN 0.268 nan 8.270 nan 0.000 0.523 204 I N 2.145 122.803 120.570 0.147 0.000 2.648 204 I HA -0.072 4.098 4.170 0.000 0.000 0.284 204 I C 0.439 176.623 176.117 0.112 0.000 1.153 204 I CA 0.309 61.703 61.300 0.157 0.000 1.426 204 I CB 0.590 38.639 38.000 0.082 0.000 1.381 204 I HN 0.166 nan 8.210 nan 0.000 0.571 205 Q N 7.193 127.057 119.800 0.106 0.000 2.349 205 Q HA 0.237 4.577 4.340 0.000 0.000 0.254 205 Q C -0.853 175.177 176.000 0.050 0.000 0.980 205 Q CA -0.809 55.032 55.803 0.064 0.000 0.924 205 Q CB 0.932 29.705 28.738 0.058 0.000 1.209 205 Q HN 0.464 nan 8.270 nan 0.000 0.445 206 M N 4.211 123.827 119.600 0.027 0.000 2.146 206 M HA 0.068 4.548 4.480 0.000 0.000 0.352 206 M C 0.546 176.946 176.300 0.168 0.000 1.343 206 M CA 0.083 55.409 55.300 0.043 0.000 1.115 206 M CB 1.065 33.561 32.600 -0.173 0.000 1.657 206 M HN 0.472 nan 8.290 nan 0.000 0.471 207 V N 3.325 123.378 119.914 0.232 0.000 2.521 207 V HA 0.098 4.218 4.120 0.000 0.000 0.239 207 V C 0.559 176.772 176.094 0.198 0.000 1.053 207 V CA 1.152 63.548 62.300 0.161 0.000 1.073 207 V CB 0.076 31.922 31.823 0.038 0.000 0.746 207 V HN 0.933 nan 8.190 nan 0.000 0.476 208 K N -0.087 120.390 120.400 0.128 0.000 2.625 208 K HA 0.385 4.705 4.320 0.000 0.000 0.284 208 K C -1.065 174.980 176.600 -0.925 0.000 0.984 208 K CA -0.711 55.367 56.287 -0.349 0.000 0.865 208 K CB 1.716 34.077 32.500 -0.231 0.000 1.468 208 K HN 0.037 nan 8.250 nan 0.000 0.407 209 Q N 2.106 120.942 119.800 -1.608 0.000 2.332 209 Q HA 0.222 4.562 4.340 0.000 0.000 0.263 209 Q C 0.304 175.937 176.000 -0.611 0.000 0.979 209 Q CA -0.182 54.716 55.803 -1.510 0.000 0.885 209 Q CB 0.633 28.657 28.738 -1.189 0.000 1.218 209 Q HN 0.768 nan 8.270 nan 0.000 0.405 210 I N -0.011 120.334 120.570 -0.376 0.000 4.456 210 I HA 0.579 4.749 4.170 0.000 0.000 0.329 210 I C 0.569 176.645 176.117 -0.067 0.000 1.313 210 I CA -0.028 61.192 61.300 -0.134 0.000 1.205 210 I CB 0.997 39.008 38.000 0.018 0.000 1.179 210 I HN 0.617 nan 8.210 nan 0.000 0.419 211 G N 1.039 109.784 108.800 -0.092 0.000 2.348 211 G HA2 0.417 4.377 3.960 0.000 0.000 0.296 211 G HA3 0.417 4.377 3.960 0.000 0.000 0.296 211 G C -1.983 172.896 174.900 -0.035 0.000 1.258 211 G CA -0.785 44.291 45.100 -0.040 0.000 0.868 211 G HN 0.031 nan 8.290 nan 0.000 0.488 212 K N -1.035 119.355 120.400 -0.016 0.000 2.375 212 K HA 0.696 5.016 4.320 0.000 0.000 0.249 212 K C -0.201 176.395 176.600 -0.007 0.000 0.942 212 K CA -0.206 56.074 56.287 -0.012 0.000 0.806 212 K CB 2.438 34.927 32.500 -0.018 0.000 1.227 212 K HN 0.916 nan 8.250 nan 0.000 0.430 213 G N 0.794 109.584 108.800 -0.017 0.000 2.605 213 G HA2 0.434 4.394 3.960 0.000 0.000 0.296 213 G HA3 0.434 4.394 3.960 0.000 0.000 0.296 213 G C -1.504 173.370 174.900 -0.044 0.000 1.304 213 G CA -0.785 44.309 45.100 -0.011 0.000 0.941 213 G HN 0.417 nan 8.290 nan 0.000 0.475 214 R N 0.075 120.542 120.500 -0.055 0.000 2.458 214 R HA 0.240 4.580 4.340 0.000 0.000 0.303 214 R C -0.260 175.968 176.300 -0.121 0.000 1.013 214 R CA 0.243 56.209 56.100 -0.224 0.000 1.026 214 R CB -0.826 29.310 30.300 -0.272 0.000 0.948 214 R HN 0.695 nan 8.270 nan 0.000 0.417 215 Y N 0.011 120.379 120.300 0.114 0.000 4.841 215 Y HA -0.220 4.330 4.550 0.000 0.000 0.242 215 Y C 0.479 176.389 175.900 0.017 0.000 1.002 215 Y CA 1.189 59.385 58.100 0.159 0.000 2.011 215 Y CB -1.855 36.804 38.460 0.331 0.000 1.554 215 Y HN 0.821 nan 8.280 nan 0.000 0.618 216 G N -0.573 108.199 108.800 -0.046 0.000 2.655 216 G HA2 0.522 4.483 3.960 0.000 0.000 0.296 216 G HA3 0.522 4.483 3.960 0.000 0.000 0.296 216 G C -1.062 173.762 174.900 -0.126 0.000 1.485 216 G CA -1.043 43.919 45.100 -0.230 0.000 0.869 216 G HN 0.050 nan 8.290 nan 0.000 0.540 217 E N -0.604 119.578 120.200 -0.030 0.000 2.390 217 E HA 0.420 4.770 4.350 0.000 0.000 0.261 217 E C -0.343 176.305 176.600 0.080 0.000 1.076 217 E CA -0.362 56.082 56.400 0.073 0.000 0.905 217 E CB 1.998 31.849 29.700 0.251 0.000 0.984 217 E HN 0.195 nan 8.360 nan 0.000 0.427 218 V N 2.523 122.488 119.914 0.086 0.000 2.417 218 V HA 0.291 4.411 4.120 0.000 0.000 0.291 218 V C -0.962 175.184 176.094 0.088 0.000 1.024 218 V CA -0.713 61.643 62.300 0.093 0.000 0.861 218 V CB 0.581 32.432 31.823 0.047 0.000 0.985 218 V HN 0.592 nan 8.190 nan 0.000 0.436 219 W N 3.701 124.941 121.300 -0.099 0.000 2.719 219 W HA 0.665 5.326 4.660 0.001 0.000 0.352 219 W C 0.101 176.554 176.519 -0.110 0.000 1.085 219 W CA -0.867 56.416 57.345 -0.103 0.000 1.187 219 W CB 1.837 31.205 29.460 -0.154 0.000 1.417 219 W HN 0.388 nan 8.180 nan 0.000 0.557 220 M N 2.810 122.428 119.600 0.030 0.000 2.188 220 M HA 0.625 5.106 4.480 0.000 0.000 0.357 220 M C -0.082 176.203 176.300 -0.026 0.000 1.204 220 M CA 0.222 55.438 55.300 -0.140 0.000 1.095 220 M CB 0.322 32.677 32.600 -0.408 0.000 1.604 220 M HN 0.579 nan 8.290 nan 0.000 0.464 221 G N 4.111 112.875 108.800 -0.059 0.000 2.600 221 G HA2 0.576 4.537 3.960 0.000 0.000 0.303 221 G HA3 0.576 4.537 3.960 0.000 0.000 0.303 221 G C -1.669 173.224 174.900 -0.012 0.000 1.253 221 G CA -0.759 44.335 45.100 -0.009 0.000 0.974 221 G HN 0.719 nan 8.290 nan 0.000 0.483 222 K N -0.241 120.185 120.400 0.044 0.000 2.376 222 K HA 0.336 4.656 4.320 0.000 0.000 0.257 222 K C -1.986 174.726 176.600 0.186 0.000 0.939 222 K CA -0.579 55.750 56.287 0.069 0.000 0.809 222 K CB 2.719 35.235 32.500 0.028 0.000 1.121 222 K HN 0.469 nan 8.250 nan 0.000 0.425 223 W N 3.748 125.030 121.300 -0.030 0.000 2.715 223 W HA 0.279 4.939 4.660 0.000 0.000 0.331 223 W C -0.381 176.126 176.519 -0.020 0.000 1.031 223 W CA -0.763 56.570 57.345 -0.020 0.000 1.237 223 W CB 0.812 30.261 29.460 -0.019 0.000 1.378 223 W HN 0.683 nan 8.180 nan 0.000 0.454 224 R N 4.433 124.625 120.500 -0.513 0.000 3.416 224 R HA -0.197 4.143 4.340 0.000 0.000 0.263 224 R C 1.150 177.310 176.300 -0.233 0.000 1.053 224 R CA 1.295 57.102 56.100 -0.489 0.000 0.705 224 R CB -1.670 28.148 30.300 -0.804 0.000 1.124 224 R HN 1.431 nan 8.270 nan 0.000 0.444 225 G N -0.494 108.235 108.800 -0.118 0.000 2.189 225 G HA2 -0.382 3.578 3.960 0.000 0.000 0.267 225 G HA3 -0.382 3.578 3.960 0.000 0.000 0.267 225 G C 0.005 174.882 174.900 -0.037 0.000 0.975 225 G CA 0.755 45.816 45.100 -0.064 0.000 0.644 225 G HN 0.530 nan 8.290 nan 0.000 0.537 226 E N 0.480 120.665 120.200 -0.026 0.000 2.191 226 E HA 0.455 4.806 4.350 0.000 0.000 0.278 226 E C 0.208 176.828 176.600 0.033 0.000 0.972 226 E CA -0.773 55.632 56.400 0.008 0.000 0.804 226 E CB 0.671 30.379 29.700 0.012 0.000 1.110 226 E HN 0.277 nan 8.360 nan 0.000 0.394 227 K N 1.964 122.372 120.400 0.014 0.000 2.412 227 K HA 0.160 4.480 4.320 0.000 0.000 0.281 227 K C -0.221 176.392 176.600 0.022 0.000 1.027 227 K CA -0.165 56.097 56.287 -0.041 0.000 0.989 227 K CB 0.618 33.062 32.500 -0.092 0.000 0.935 227 K HN 0.274 nan 8.250 nan 0.000 0.475 228 V N -1.270 118.637 119.914 -0.011 0.000 3.130 228 V HA 0.839 4.959 4.120 0.000 0.000 0.310 228 V C -0.839 175.261 176.094 0.010 0.000 1.158 228 V CA -1.295 61.027 62.300 0.036 0.000 1.029 228 V CB 1.823 33.665 31.823 0.032 0.000 1.057 228 V HN 0.756 nan 8.190 nan 0.000 0.436 229 A N 1.214 124.070 122.820 0.060 0.000 2.312 229 A HA 0.896 5.216 4.320 0.000 0.000 0.326 229 A C -0.645 176.938 177.584 -0.002 0.000 1.172 229 A CA -0.690 51.391 52.037 0.073 0.000 0.821 229 A CB 1.518 20.608 19.000 0.151 0.000 1.166 229 A HN 1.541 nan 8.150 nan 0.000 0.493 230 V N 2.487 122.392 119.914 -0.015 0.000 2.447 230 V HA 0.319 4.439 4.120 0.000 0.000 0.292 230 V C -0.050 176.001 176.094 -0.072 0.000 1.021 230 V CA -0.701 61.529 62.300 -0.116 0.000 0.850 230 V CB 1.385 33.006 31.823 -0.338 0.000 1.005 230 V HN 0.932 nan 8.190 nan 0.000 0.426 231 K N 3.792 124.177 120.400 -0.025 0.000 2.276 231 K HA 0.588 4.908 4.320 0.000 0.000 0.285 231 K C -0.928 175.590 176.600 -0.137 0.000 1.062 231 K CA -0.301 55.947 56.287 -0.066 0.000 0.918 231 K CB 1.198 33.696 32.500 -0.004 0.000 1.055 231 K HN 0.528 nan 8.250 nan 0.000 0.477 232 V N 6.297 126.057 119.914 -0.258 0.000 2.370 232 V HA 0.403 4.523 4.120 0.000 0.000 0.283 232 V C -0.628 175.268 176.094 -0.331 0.000 1.023 232 V CA -0.672 61.487 62.300 -0.235 0.000 0.857 232 V CB 0.543 32.166 31.823 -0.333 0.000 0.985 232 V HN 0.585 nan 8.190 nan 0.000 0.443 233 F N 3.528 123.409 119.950 -0.115 0.000 2.492 233 F HA 0.680 5.208 4.527 0.000 0.000 0.327 233 F C 0.011 175.647 175.800 -0.273 0.000 1.079 233 F CA -0.677 57.274 58.000 -0.082 0.000 0.967 233 F CB 1.482 40.507 39.000 0.042 0.000 1.169 233 F HN 0.282 nan 8.300 nan 0.000 0.472 234 F N 0.039 120.111 119.950 0.204 0.000 2.368 234 F HA 0.215 4.742 4.527 0.000 0.000 0.315 234 F C 1.755 177.594 175.800 0.065 0.000 1.145 234 F CA -0.320 57.732 58.000 0.087 0.000 1.095 234 F CB 0.786 39.804 39.000 0.030 0.000 1.286 234 F HN 0.482 nan 8.300 nan 0.000 0.530 235 T N -0.631 114.052 114.554 0.214 0.000 2.962 235 T HA -0.133 4.217 4.350 0.000 0.000 0.270 235 T C 1.932 176.683 174.700 0.084 0.000 1.088 235 T CA 1.889 64.041 62.100 0.086 0.000 1.127 235 T CB -0.457 68.434 68.868 0.038 0.000 0.883 235 T HN 0.788 nan 8.240 nan 0.000 0.493 236 T N -0.396 114.216 114.554 0.097 0.000 2.803 236 T HA -0.071 4.279 4.350 0.000 0.000 0.269 236 T C 1.228 175.971 174.700 0.072 0.000 1.052 236 T CA 1.158 63.294 62.100 0.060 0.000 1.136 236 T CB -0.300 68.589 68.868 0.035 0.000 0.864 236 T HN 0.354 nan 8.240 nan 0.000 0.467 237 E N 0.617 120.904 120.200 0.144 0.000 2.423 237 E HA 0.257 4.607 4.350 0.000 0.000 0.198 237 E C 1.456 178.129 176.600 0.122 0.000 1.038 237 E CA -0.158 56.322 56.400 0.133 0.000 1.011 237 E CB 0.140 30.028 29.700 0.312 0.000 1.118 237 E HN 0.697 nan 8.360 nan 0.000 0.451 238 E N 1.077 121.342 120.200 0.110 0.000 2.085 238 E HA -0.274 4.076 4.350 0.000 0.000 0.194 238 E C 1.836 178.607 176.600 0.285 0.000 0.994 238 E CA 1.386 57.898 56.400 0.187 0.000 0.801 238 E CB 0.032 29.849 29.700 0.195 0.000 0.743 238 E HN 0.339 nan 8.360 nan 0.000 0.453 239 A N 0.336 123.237 122.820 0.134 0.000 1.940 239 A HA -0.183 4.137 4.320 0.000 0.000 0.219 239 A C 2.351 179.984 177.584 0.081 0.000 1.176 239 A CA 1.913 54.000 52.037 0.083 0.000 0.631 239 A CB -0.521 18.462 19.000 -0.030 0.000 0.814 239 A HN 0.311 nan 8.150 nan 0.000 0.446 240 S N -1.799 113.907 115.700 0.011 0.000 2.383 240 S HA -0.160 4.310 4.470 0.000 0.000 0.227 240 S C 1.492 176.020 174.600 -0.120 0.000 1.026 240 S CA 1.155 59.369 58.200 0.023 0.000 0.981 240 S CB -0.501 62.770 63.200 0.119 0.000 0.818 240 S HN 0.836 nan 8.310 nan 0.000 0.472 241 W N 1.816 122.684 121.300 -0.719 0.000 2.335 241 W HA -0.157 4.503 4.660 0.000 0.000 0.311 241 W C 1.564 177.852 176.519 -0.387 0.000 1.213 241 W CA 1.128 57.859 57.345 -1.024 0.000 1.274 241 W CB -0.748 28.086 29.460 -1.043 0.000 1.148 241 W HN 0.211 nan 8.180 nan 0.000 0.498 242 F N 0.652 120.468 119.950 -0.223 0.000 2.043 242 F HA -0.236 4.291 4.527 0.000 0.000 0.297 242 F C 2.829 178.448 175.800 -0.301 0.000 1.121 242 F CA 2.720 60.518 58.000 -0.337 0.000 1.199 242 F CB -0.964 37.961 39.000 -0.126 0.000 0.968 242 F HN -0.251 nan 8.300 nan 0.000 0.478 243 R N -0.149 120.373 120.500 0.036 0.000 2.083 243 R HA -0.220 4.121 4.340 0.000 0.000 0.237 243 R C 2.237 178.493 176.300 -0.074 0.000 1.137 243 R CA 1.908 57.998 56.100 -0.016 0.000 0.951 243 R CB -0.486 29.818 30.300 0.008 0.000 0.851 243 R HN 0.382 nan 8.270 nan 0.000 0.434 244 E N -0.601 119.564 120.200 -0.059 0.000 2.072 244 E HA -0.128 4.222 4.350 0.000 0.000 0.191 244 E C 1.522 178.100 176.600 -0.038 0.000 0.985 244 E CA 1.520 57.920 56.400 0.000 0.000 0.801 244 E CB 0.167 29.983 29.700 0.194 0.000 0.750 244 E HN 0.212 nan 8.360 nan 0.000 0.452 245 T N 0.835 115.253 114.554 -0.226 0.000 2.746 245 T HA -0.145 4.205 4.350 0.000 0.000 0.267 245 T C 1.494 175.957 174.700 -0.395 0.000 1.039 245 T CA 1.421 63.295 62.100 -0.378 0.000 1.142 245 T CB -0.197 68.227 68.868 -0.739 0.000 0.866 245 T HN 0.270 nan 8.240 nan 0.000 0.444 246 E N 0.506 120.525 120.200 -0.302 0.000 2.051 246 E HA -0.098 4.252 4.350 0.000 0.000 0.192 246 E C 2.237 178.716 176.600 -0.202 0.000 0.991 246 E CA 0.886 57.154 56.400 -0.221 0.000 0.799 246 E CB -0.161 29.463 29.700 -0.127 0.000 0.748 246 E HN 0.340 nan 8.360 nan 0.000 0.449 247 I N 0.449 120.906 120.570 -0.189 0.000 2.099 247 I HA -0.296 3.875 4.170 0.000 0.000 0.239 247 I C 2.265 178.248 176.117 -0.224 0.000 1.066 247 I CA 1.660 62.839 61.300 -0.202 0.000 1.324 247 I CB -1.121 36.733 38.000 -0.243 0.000 1.037 247 I HN 0.176 nan 8.210 nan 0.000 0.401 248 Y N 1.278 121.415 120.300 -0.271 0.000 2.207 248 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 248 Y C 2.708 178.338 175.900 -0.449 0.000 1.156 248 Y CA 1.405 59.302 58.100 -0.338 0.000 1.182 248 Y CB -0.556 37.620 38.460 -0.473 0.000 0.979 248 Y HN 0.338 nan 8.280 nan 0.000 0.521 249 Q N -0.688 118.862 119.800 -0.418 0.000 2.444 249 Q HA -0.007 4.333 4.340 0.000 0.000 0.206 249 Q C 0.513 176.437 176.000 -0.126 0.000 0.948 249 Q CA 0.226 55.848 55.803 -0.301 0.000 0.946 249 Q CB -0.088 28.451 28.738 -0.332 0.000 1.027 249 Q HN 0.233 nan 8.270 nan 0.000 0.513 250 T N 1.394 115.882 114.554 -0.110 0.000 2.939 250 T HA 0.032 4.382 4.350 0.000 0.000 0.319 250 T C 0.243 174.931 174.700 -0.020 0.000 1.082 250 T CA -0.163 61.897 62.100 -0.067 0.000 1.133 250 T CB 0.589 69.413 68.868 -0.072 0.000 1.019 250 T HN 0.170 nan 8.240 nan 0.000 0.548 251 V N 3.928 123.833 119.914 -0.015 0.000 2.572 251 V HA 0.356 4.476 4.120 0.000 0.000 0.291 251 V C 0.924 177.035 176.094 0.030 0.000 1.039 251 V CA -0.526 61.781 62.300 0.011 0.000 1.055 251 V CB -0.365 31.461 31.823 0.005 0.000 0.969 251 V HN 0.985 nan 8.190 nan 0.000 0.482 252 L N 1.407 122.670 121.223 0.066 0.000 4.560 252 L HA -0.196 4.144 4.340 0.000 0.000 0.415 252 L C 1.384 178.366 176.870 0.188 0.000 1.123 252 L CA 0.962 55.868 54.840 0.109 0.000 0.991 252 L CB -1.337 40.770 42.059 0.080 0.000 2.127 252 L HN 0.881 nan 8.230 nan 0.000 0.765 253 M N 0.158 119.855 119.600 0.160 0.000 2.287 253 M HA 0.072 4.552 4.480 0.000 0.000 0.266 253 M C 1.255 177.727 176.300 0.287 0.000 1.079 253 M CA 1.270 56.704 55.300 0.224 0.000 1.146 253 M CB -0.020 32.635 32.600 0.093 0.000 1.374 253 M HN 0.211 nan 8.290 nan 0.000 0.435 254 R N 1.269 121.883 120.500 0.190 0.000 2.537 254 R HA -0.024 4.316 4.340 0.000 0.000 0.281 254 R C -1.005 175.357 176.300 0.103 0.000 0.988 254 R CA 0.758 56.952 56.100 0.156 0.000 1.077 254 R CB -0.085 30.290 30.300 0.126 0.000 0.932 254 R HN 0.451 nan 8.270 nan 0.000 0.409 255 H N 2.311 121.345 119.070 -0.060 0.000 3.114 255 H HA -0.016 4.540 4.556 0.000 0.000 0.325 255 H C -0.138 175.134 175.328 -0.093 0.000 1.206 255 H CA -0.107 55.825 56.048 -0.193 0.000 1.316 255 H CB 1.229 30.662 29.762 -0.548 0.000 1.981 255 H HN 0.881 nan 8.280 nan 0.000 0.527 256 E N 2.093 122.139 120.200 -0.257 0.000 2.333 256 E HA -0.137 4.213 4.350 0.000 0.000 0.198 256 E C -0.276 176.367 176.600 0.071 0.000 1.007 256 E CA 1.428 57.781 56.400 -0.078 0.000 0.845 256 E CB -0.034 29.573 29.700 -0.156 0.000 0.766 256 E HN 0.490 nan 8.360 nan 0.000 0.507 257 N N 0.424 119.309 118.700 0.307 0.000 2.273 257 N HA 0.185 4.925 4.740 0.000 0.000 0.231 257 N C -0.965 174.612 175.510 0.111 0.000 1.134 257 N CA -0.258 52.894 53.050 0.169 0.000 0.856 257 N CB 0.657 39.214 38.487 0.116 0.000 1.068 257 N HN 0.065 nan 8.380 nan 0.000 0.510 258 I N 1.326 121.993 120.570 0.161 0.000 2.509 258 I HA 0.239 4.409 4.170 0.000 0.000 0.293 258 I C -0.117 176.136 176.117 0.226 0.000 1.020 258 I CA -1.180 60.217 61.300 0.163 0.000 1.088 258 I CB 1.592 39.690 38.000 0.163 0.000 1.267 258 I HN 0.001 nan 8.210 nan 0.000 0.430 259 L N 5.296 126.691 121.223 0.285 0.000 2.540 259 L HA 0.252 4.592 4.340 0.000 0.000 0.276 259 L C 0.837 177.897 176.870 0.317 0.000 1.212 259 L CA 0.450 55.480 54.840 0.316 0.000 0.893 259 L CB 0.301 42.563 42.059 0.339 0.000 1.138 259 L HN 0.753 nan 8.230 nan 0.000 0.491 260 G N 5.143 114.073 108.800 0.216 0.000 2.360 260 G HA2 0.195 4.155 3.960 0.000 0.000 0.279 260 G HA3 0.195 4.155 3.960 0.000 0.000 0.279 260 G C -0.645 174.303 174.900 0.079 0.000 1.189 260 G CA -0.457 44.740 45.100 0.161 0.000 0.941 260 G HN 0.625 nan 8.290 nan 0.000 0.445 261 F N 3.364 123.290 119.950 -0.041 0.000 2.412 261 F HA 0.515 5.042 4.527 0.000 0.000 0.348 261 F C 0.796 176.552 175.800 -0.072 0.000 1.102 261 F CA -0.941 56.957 58.000 -0.171 0.000 1.196 261 F CB 0.890 39.828 39.000 -0.103 0.000 1.144 261 F HN 0.320 nan 8.300 nan 0.000 0.541 262 I N 3.227 123.209 120.570 -0.980 0.000 3.366 262 I HA 0.443 4.613 4.170 0.000 0.000 0.267 262 I C 0.269 175.755 176.117 -1.051 0.000 1.149 262 I CA 0.182 61.039 61.300 -0.738 0.000 1.436 262 I CB 0.194 37.968 38.000 -0.376 0.000 1.379 262 I HN 0.657 nan 8.210 nan 0.000 0.460 263 A N 0.605 122.689 122.820 -1.227 0.000 2.597 263 A HA 0.821 5.141 4.320 0.000 0.000 0.292 263 A C -1.701 175.745 177.584 -0.230 0.000 1.057 263 A CA -0.239 51.415 52.037 -0.639 0.000 0.674 263 A CB 0.983 19.757 19.000 -0.377 0.000 1.278 263 A HN 0.134 nan 8.150 nan 0.000 0.416 264 A N 0.852 123.739 122.820 0.112 0.000 2.355 264 A HA 0.864 5.184 4.320 0.000 0.000 0.317 264 A C -0.880 176.854 177.584 0.250 0.000 1.094 264 A CA -0.235 51.977 52.037 0.291 0.000 0.764 264 A CB 1.394 20.501 19.000 0.179 0.000 1.230 264 A HN 0.996 nan 8.150 nan 0.000 0.448 265 D N 0.232 120.803 120.400 0.286 0.000 2.692 265 D HA 0.646 5.286 4.640 0.000 0.000 0.303 265 D C -1.396 174.832 176.300 -0.119 0.000 1.278 265 D CA -0.173 53.868 54.000 0.068 0.000 0.852 265 D CB 1.366 42.122 40.800 -0.072 0.000 1.375 265 D HN 0.416 nan 8.370 nan 0.000 0.453 266 I N 0.878 121.297 120.570 -0.252 0.000 2.619 266 I HA 0.414 4.584 4.170 0.000 0.000 0.292 266 I C -0.450 175.445 176.117 -0.371 0.000 1.100 266 I CA -0.768 60.308 61.300 -0.373 0.000 1.043 266 I CB 2.294 40.117 38.000 -0.296 0.000 1.239 266 I HN 0.169 nan 8.210 nan 0.000 0.420 267 K N 3.687 123.833 120.400 -0.423 0.000 2.482 267 K HA 0.801 5.121 4.320 0.000 0.000 0.257 267 K C -0.304 176.181 176.600 -0.193 0.000 0.969 267 K CA 0.036 56.133 56.287 -0.316 0.000 0.842 267 K CB 2.530 34.773 32.500 -0.428 0.000 1.359 267 K HN 0.882 nan 8.250 nan 0.000 0.441 268 G N 0.333 109.065 108.800 -0.114 0.000 2.627 268 G HA2 -0.135 3.826 3.960 0.000 0.000 0.214 268 G HA3 -0.135 3.826 3.960 0.000 0.000 0.214 268 G C -1.129 173.772 174.900 0.001 0.000 1.331 268 G CA -0.242 44.837 45.100 -0.035 0.000 0.891 268 G HN 0.654 nan 8.290 nan 0.000 0.539 269 T N -0.131 114.464 114.554 0.069 0.000 2.921 269 T HA 0.716 5.066 4.350 0.000 0.000 0.297 269 T C 1.251 176.028 174.700 0.129 0.000 1.013 269 T CA 1.747 63.892 62.100 0.075 0.000 0.990 269 T CB 0.677 69.580 68.868 0.058 0.000 1.023 269 T HN 2.702 nan 8.240 nan 0.000 0.447 270 G N 3.693 112.538 108.800 0.075 0.000 2.660 270 G HA2 -0.370 3.590 3.960 0.000 0.000 0.321 270 G HA3 -0.370 3.590 3.960 0.000 0.000 0.321 270 G C 1.513 176.438 174.900 0.041 0.000 1.246 270 G CA 1.567 46.701 45.100 0.057 0.000 1.000 270 G HN 1.774 nan 8.290 nan 0.000 0.550 271 S N -0.770 114.925 115.700 -0.009 0.000 2.447 271 S HA -0.035 4.435 4.470 0.000 0.000 0.233 271 S C 1.709 176.158 174.600 -0.252 0.000 1.006 271 S CA 1.828 59.920 58.200 -0.179 0.000 0.957 271 S CB -0.308 62.698 63.200 -0.323 0.000 0.773 271 S HN 0.662 nan 8.310 nan 0.000 0.507 272 W N 2.310 123.649 121.300 0.066 0.000 3.316 272 W HA 0.366 5.026 4.660 -0.000 0.000 0.327 272 W C 0.319 176.929 176.519 0.151 0.000 1.232 272 W CA -0.635 56.795 57.345 0.143 0.000 1.805 272 W CB -0.353 29.158 29.460 0.086 0.000 1.090 272 W HN 0.043 nan 8.180 nan 0.000 0.654 273 T N 2.244 116.940 114.554 0.237 0.000 2.902 273 T HA 0.034 4.384 4.350 0.000 0.000 0.301 273 T C 0.099 174.835 174.700 0.061 0.000 1.012 273 T CA 0.329 62.486 62.100 0.095 0.000 1.151 273 T CB 0.528 69.403 68.868 0.012 0.000 0.946 273 T HN 0.015 nan 8.240 nan 0.000 0.542 274 Q N 2.190 121.945 119.800 -0.075 0.000 2.333 274 Q HA 0.494 4.835 4.340 0.000 0.000 0.267 274 Q C -0.881 174.950 176.000 -0.282 0.000 1.012 274 Q CA -0.699 55.002 55.803 -0.169 0.000 0.824 274 Q CB 1.990 30.660 28.738 -0.113 0.000 1.290 274 Q HN 0.545 nan 8.270 nan 0.000 0.449 275 L N 2.907 123.954 121.223 -0.293 0.000 2.272 275 L HA 0.441 4.781 4.340 0.000 0.000 0.289 275 L C -1.069 175.794 176.870 -0.013 0.000 1.032 275 L CA -0.833 53.647 54.840 -0.601 0.000 0.810 275 L CB 0.342 41.622 42.059 -1.298 0.000 1.205 275 L HN 0.457 nan 8.230 nan 0.000 0.422 276 Y N 3.642 123.878 120.300 -0.107 0.000 2.341 276 Y HA 0.494 5.044 4.550 0.001 0.000 0.337 276 Y C -0.239 175.928 175.900 0.446 0.000 1.014 276 Y CA -1.372 56.807 58.100 0.133 0.000 1.111 276 Y CB 1.963 40.424 38.460 0.001 0.000 1.194 276 Y HN 0.307 nan 8.280 nan 0.000 0.462 277 L N 5.887 127.451 121.223 0.568 0.000 2.316 277 L HA 0.617 4.957 4.340 0.000 0.000 0.280 277 L C -1.231 175.747 176.870 0.180 0.000 1.006 277 L CA -0.637 54.478 54.840 0.460 0.000 0.836 277 L CB 0.437 42.853 42.059 0.594 0.000 1.221 277 L HN 0.452 nan 8.230 nan 0.000 0.418 278 I N 4.895 125.483 120.570 0.030 0.000 2.354 278 I HA 0.616 4.786 4.170 0.000 0.000 0.292 278 I C 0.320 176.299 176.117 -0.230 0.000 0.989 278 I CA -0.174 61.057 61.300 -0.114 0.000 1.188 278 I CB 1.835 39.734 38.000 -0.167 0.000 1.342 278 I HN 0.763 nan 8.210 nan 0.000 0.457 279 T N 0.307 114.774 114.554 -0.145 0.000 2.838 279 T HA 0.413 4.763 4.350 0.000 0.000 0.292 279 T C -0.593 174.056 174.700 -0.085 0.000 1.113 279 T CA -1.061 60.952 62.100 -0.146 0.000 1.008 279 T CB 1.504 70.307 68.868 -0.107 0.000 1.259 279 T HN 0.283 nan 8.240 nan 0.000 0.520 280 D N 0.822 121.171 120.400 -0.085 0.000 2.478 280 D HA 0.137 4.778 4.640 0.000 0.000 0.234 280 D C -0.845 175.345 176.300 -0.182 0.000 1.154 280 D CA 0.568 54.481 54.000 -0.145 0.000 0.874 280 D CB 0.054 40.722 40.800 -0.221 0.000 1.198 280 D HN 0.590 nan 8.370 nan 0.000 0.455 281 Y N 2.168 122.276 120.300 -0.321 0.000 2.341 281 Y HA 0.246 4.797 4.550 0.000 0.000 0.337 281 Y C -0.645 175.021 175.900 -0.390 0.000 1.014 281 Y CA -0.615 57.335 58.100 -0.250 0.000 1.111 281 Y CB 0.885 39.282 38.460 -0.105 0.000 1.194 281 Y HN 0.308 nan 8.280 nan 0.000 0.462 282 H N 6.373 125.023 119.070 -0.700 0.000 2.638 282 H HA 0.142 4.698 4.556 0.000 0.000 0.317 282 H C 0.552 175.385 175.328 -0.825 0.000 1.006 282 H CA -0.120 55.579 56.048 -0.582 0.000 1.222 282 H CB 1.515 31.110 29.762 -0.279 0.000 1.419 282 H HN 0.937 nan 8.280 nan 0.000 0.489 283 E N 1.922 121.792 120.200 -0.551 0.000 2.268 283 E HA -0.150 4.200 4.350 0.000 0.000 0.195 283 E C 0.227 176.763 176.600 -0.105 0.000 0.995 283 E CA 0.934 57.142 56.400 -0.319 0.000 0.836 283 E CB 0.021 29.714 29.700 -0.011 0.000 0.763 283 E HN 0.479 nan 8.360 nan 0.000 0.491 284 N N 0.842 119.491 118.700 -0.085 0.000 2.512 284 N HA 0.052 4.792 4.740 0.000 0.000 0.183 284 N C 0.829 176.340 175.510 0.001 0.000 1.073 284 N CA 0.625 53.669 53.050 -0.011 0.000 0.911 284 N CB 0.242 38.693 38.487 -0.060 0.000 0.964 284 N HN 0.408 nan 8.380 nan 0.000 0.447 285 G N 0.205 108.974 108.800 -0.051 0.000 2.598 285 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 285 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 285 G C -0.027 174.879 174.900 0.009 0.000 1.302 285 G CA -0.107 44.991 45.100 -0.003 0.000 0.903 285 G HN 0.441 nan 8.290 nan 0.000 0.575 286 S N -1.046 114.688 115.700 0.057 0.000 2.655 286 S HA 0.564 5.034 4.470 0.000 0.000 0.265 286 S C 1.516 176.162 174.600 0.078 0.000 1.240 286 S CA 0.305 58.544 58.200 0.065 0.000 0.986 286 S CB 1.480 64.744 63.200 0.107 0.000 0.985 286 S HN 1.632 nan 8.310 nan 0.000 0.562 287 L N 0.581 121.850 121.223 0.076 0.000 2.083 287 L HA -0.001 4.340 4.340 0.000 0.000 0.209 287 L C 2.202 179.111 176.870 0.065 0.000 1.083 287 L CA 1.817 56.714 54.840 0.094 0.000 0.752 287 L CB -1.532 40.581 42.059 0.089 0.000 0.899 287 L HN 0.892 nan 8.230 nan 0.000 0.433 288 Y N 0.307 120.571 120.300 -0.061 0.000 2.128 288 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 288 Y C 2.249 177.964 175.900 -0.308 0.000 1.154 288 Y CA 2.239 60.202 58.100 -0.227 0.000 1.149 288 Y CB -0.291 38.123 38.460 -0.076 0.000 0.976 288 Y HN 0.327 nan 8.280 nan 0.000 0.505 289 D N -0.987 119.356 120.400 -0.094 0.000 2.097 289 D HA -0.222 4.418 4.640 0.000 0.000 0.197 289 D C 1.911 178.117 176.300 -0.156 0.000 0.984 289 D CA 1.635 55.542 54.000 -0.156 0.000 0.826 289 D CB -0.779 40.040 40.800 0.032 0.000 0.973 289 D HN 0.449 nan 8.370 nan 0.000 0.460 290 Y N 1.817 122.013 120.300 -0.174 0.000 2.181 290 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 290 Y C 2.322 178.120 175.900 -0.169 0.000 1.146 290 Y CA 1.093 59.109 58.100 -0.139 0.000 1.164 290 Y CB -0.421 37.984 38.460 -0.092 0.000 0.982 290 Y HN -0.122 nan 8.280 nan 0.000 0.515 291 L N -0.201 120.892 121.223 -0.216 0.000 2.131 291 L HA -0.226 4.114 4.340 0.000 0.000 0.210 291 L C 2.218 178.891 176.870 -0.329 0.000 1.092 291 L CA 1.541 56.222 54.840 -0.264 0.000 0.759 291 L CB -0.468 41.502 42.059 -0.149 0.000 0.903 291 L HN 0.120 nan 8.230 nan 0.000 0.435 292 K N -0.236 119.868 120.400 -0.495 0.000 2.217 292 K HA -0.092 4.228 4.320 0.000 0.000 0.202 292 K C 2.286 178.737 176.600 -0.248 0.000 1.051 292 K CA 1.436 57.504 56.287 -0.365 0.000 0.952 292 K CB -0.052 32.156 32.500 -0.487 0.000 0.736 292 K HN 0.342 nan 8.250 nan 0.000 0.453 293 S N -0.774 114.756 115.700 -0.283 0.000 2.478 293 S HA 0.004 4.474 4.470 0.000 0.000 0.222 293 S C 0.831 175.276 174.600 -0.258 0.000 1.008 293 S CA 0.288 58.347 58.200 -0.235 0.000 0.928 293 S CB 0.384 63.456 63.200 -0.213 0.000 0.781 293 S HN 0.104 nan 8.310 nan 0.000 0.518 294 T N 1.103 115.451 114.554 -0.343 0.000 2.853 294 T HA 0.532 4.882 4.350 0.000 0.000 0.311 294 T C -0.860 173.690 174.700 -0.249 0.000 1.307 294 T CA -0.139 61.778 62.100 -0.305 0.000 1.019 294 T CB 1.638 70.260 68.868 -0.410 0.000 1.264 294 T HN 0.449 nan 8.240 nan 0.000 0.497 295 T N 1.336 115.792 114.554 -0.164 0.000 2.936 295 T HA 0.830 5.180 4.350 0.000 0.000 0.282 295 T C -0.310 174.330 174.700 -0.101 0.000 1.003 295 T CA -0.783 61.249 62.100 -0.113 0.000 1.005 295 T CB 0.706 69.529 68.868 -0.075 0.000 1.097 295 T HN 0.508 nan 8.240 nan 0.000 0.532 296 L N 1.278 122.459 121.223 -0.070 0.000 2.323 296 L HA 0.602 4.942 4.340 0.000 0.000 0.265 296 L C -0.307 176.538 176.870 -0.043 0.000 1.012 296 L CA -1.317 53.495 54.840 -0.046 0.000 0.820 296 L CB 1.901 43.940 42.059 -0.033 0.000 1.334 296 L HN 0.854 nan 8.230 nan 0.000 0.427 297 D N 0.374 120.754 120.400 -0.034 0.000 2.487 297 D HA 0.390 5.030 4.640 0.000 0.000 0.262 297 D C 0.777 177.047 176.300 -0.051 0.000 1.130 297 D CA -0.350 53.625 54.000 -0.041 0.000 1.038 297 D CB 1.196 41.976 40.800 -0.033 0.000 1.142 297 D HN 0.509 nan 8.370 nan 0.000 0.575 298 A N -0.001 122.782 122.820 -0.062 0.000 1.917 298 A HA -0.263 4.057 4.320 0.000 0.000 0.219 298 A C 1.977 179.527 177.584 -0.058 0.000 1.182 298 A CA 2.345 54.336 52.037 -0.076 0.000 0.633 298 A CB -0.883 18.069 19.000 -0.080 0.000 0.819 298 A HN 0.694 nan 8.150 nan 0.000 0.448 299 K N 0.182 120.556 120.400 -0.043 0.000 2.025 299 K HA -0.160 4.161 4.320 0.000 0.000 0.207 299 K C 2.319 178.908 176.600 -0.018 0.000 1.049 299 K CA 1.974 58.240 56.287 -0.034 0.000 0.933 299 K CB -0.268 32.215 32.500 -0.029 0.000 0.714 299 K HN 0.597 nan 8.250 nan 0.000 0.438 300 S N 0.977 116.674 115.700 -0.005 0.000 2.383 300 S HA -0.219 4.251 4.470 0.000 0.000 0.227 300 S C 2.171 176.784 174.600 0.023 0.000 1.026 300 S CA 1.241 59.454 58.200 0.022 0.000 0.981 300 S CB -0.469 62.761 63.200 0.049 0.000 0.818 300 S HN 0.478 nan 8.310 nan 0.000 0.472 301 M N 1.281 120.878 119.600 -0.005 0.000 2.065 301 M HA -0.057 4.423 4.480 0.000 0.000 0.259 301 M C 2.045 178.339 176.300 -0.010 0.000 1.069 301 M CA 1.741 57.028 55.300 -0.022 0.000 1.110 301 M CB -0.392 32.162 32.600 -0.077 0.000 1.328 301 M HN 0.362 nan 8.290 nan 0.000 0.405 302 L N -0.051 121.161 121.223 -0.017 0.000 2.093 302 L HA -0.192 4.148 4.340 0.000 0.000 0.208 302 L C 2.643 179.551 176.870 0.064 0.000 1.085 302 L CA 1.273 56.117 54.840 0.007 0.000 0.755 302 L CB -0.748 41.292 42.059 -0.032 0.000 0.904 302 L HN 0.392 nan 8.230 nan 0.000 0.435 303 K N 0.621 121.048 120.400 0.045 0.000 2.057 303 K HA -0.166 4.154 4.320 0.000 0.000 0.207 303 K C 2.126 178.778 176.600 0.087 0.000 1.049 303 K CA 1.245 57.576 56.287 0.073 0.000 0.931 303 K CB -0.015 32.504 32.500 0.032 0.000 0.714 303 K HN 0.249 nan 8.250 nan 0.000 0.440 304 L N 0.103 121.361 121.223 0.058 0.000 2.056 304 L HA -0.121 4.219 4.340 0.000 0.000 0.207 304 L C 2.607 179.530 176.870 0.088 0.000 1.078 304 L CA 1.164 56.033 54.840 0.048 0.000 0.749 304 L CB -0.491 41.596 42.059 0.046 0.000 0.901 304 L HN 0.222 nan 8.230 nan 0.000 0.433 305 A N -0.705 122.177 122.820 0.103 0.000 1.873 305 A HA -0.273 4.047 4.320 0.000 0.000 0.215 305 A C 2.207 179.927 177.584 0.227 0.000 1.186 305 A CA 1.516 53.647 52.037 0.157 0.000 0.616 305 A CB -0.861 18.197 19.000 0.097 0.000 0.823 305 A HN 0.452 nan 8.150 nan 0.000 0.442 306 Y N 1.810 122.152 120.300 0.070 0.000 2.200 306 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 306 Y C 2.920 178.846 175.900 0.042 0.000 1.137 306 Y CA 1.910 60.040 58.100 0.049 0.000 1.163 306 Y CB -0.381 38.091 38.460 0.019 0.000 0.988 306 Y HN 0.429 nan 8.280 nan 0.000 0.518 307 S N -1.211 114.512 115.700 0.039 0.000 2.368 307 S HA -0.183 4.287 4.470 0.000 0.000 0.224 307 S C 2.146 176.706 174.600 -0.067 0.000 1.029 307 S CA 1.398 59.570 58.200 -0.046 0.000 0.988 307 S CB -0.973 62.243 63.200 0.027 0.000 0.838 307 S HN 0.421 nan 8.310 nan 0.000 0.462 308 S N 1.094 116.804 115.700 0.017 0.000 2.356 308 S HA -0.032 4.439 4.470 0.000 0.000 0.223 308 S C 1.915 176.466 174.600 -0.081 0.000 1.032 308 S CA 1.193 59.429 58.200 0.060 0.000 1.005 308 S CB -0.757 62.596 63.200 0.255 0.000 0.867 308 S HN 0.405 nan 8.310 nan 0.000 0.449 309 V N 1.305 121.140 119.914 -0.131 0.000 2.809 309 V HA -0.082 4.038 4.120 0.000 0.000 0.256 309 V C 2.104 177.956 176.094 -0.403 0.000 1.080 309 V CA 1.525 63.536 62.300 -0.483 0.000 1.102 309 V CB -0.511 31.075 31.823 -0.396 0.000 0.705 309 V HN 0.419 nan 8.190 nan 0.000 0.475 310 S N 0.339 115.817 115.700 -0.369 0.000 2.368 310 S HA -0.083 4.387 4.470 0.000 0.000 0.224 310 S C 1.947 176.387 174.600 -0.266 0.000 1.029 310 S CA 1.267 59.269 58.200 -0.331 0.000 0.988 310 S CB -0.641 62.346 63.200 -0.356 0.000 0.838 310 S HN 0.752 nan 8.310 nan 0.000 0.462 311 G N 1.761 110.418 108.800 -0.238 0.000 2.440 311 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 311 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 311 G C 1.385 176.116 174.900 -0.280 0.000 1.154 311 G CA 0.933 45.873 45.100 -0.268 0.000 0.767 311 G HN 0.406 nan 8.290 nan 0.000 0.552 312 L N 0.497 121.507 121.223 -0.355 0.000 2.056 312 L HA 0.009 4.349 4.340 0.000 0.000 0.207 312 L C 2.832 179.360 176.870 -0.570 0.000 1.078 312 L CA 1.746 56.282 54.840 -0.506 0.000 0.749 312 L CB -1.025 40.630 42.059 -0.672 0.000 0.901 312 L HN 0.300 nan 8.230 nan 0.000 0.433 313 C N -0.787 118.271 119.300 -0.405 0.000 2.429 313 C HA -0.230 4.231 4.460 0.000 0.000 0.277 313 C C 2.888 177.790 174.990 -0.147 0.000 1.262 313 C CA 1.206 60.082 59.018 -0.237 0.000 1.733 313 C CB -1.002 26.637 27.740 -0.168 0.000 2.010 313 C HN 0.830 nan 8.230 nan 0.000 0.483 314 H N 0.282 119.185 119.070 -0.280 0.000 2.319 314 H HA -0.108 4.448 4.556 0.000 0.000 0.297 314 H C 2.021 177.248 175.328 -0.169 0.000 1.097 314 H CA 2.423 58.314 56.048 -0.262 0.000 1.285 314 H CB -0.441 28.973 29.762 -0.579 0.000 1.368 314 H HN 0.497 nan 8.280 nan 0.000 0.495 315 L N -0.633 120.462 121.223 -0.215 0.000 2.012 315 L HA -0.243 4.097 4.340 0.000 0.000 0.210 315 L C 2.389 179.253 176.870 -0.011 0.000 1.073 315 L CA 1.933 56.688 54.840 -0.141 0.000 0.748 315 L CB -0.615 41.409 42.059 -0.058 0.000 0.891 315 L HN 0.546 nan 8.230 nan 0.000 0.431 316 H N -1.611 117.416 119.070 -0.071 0.000 2.491 316 H HA -0.032 4.524 4.556 0.000 0.000 0.290 316 H C 0.311 175.621 175.328 -0.030 0.000 1.050 316 H CA 0.241 56.287 56.048 -0.003 0.000 1.309 316 H CB 0.088 29.842 29.762 -0.013 0.000 1.392 316 H HN 0.240 nan 8.280 nan 0.000 0.554 317 T N 1.318 115.877 114.554 0.009 0.000 2.743 317 T HA 0.060 4.411 4.350 0.000 0.000 0.293 317 T C 0.021 174.646 174.700 -0.125 0.000 0.945 317 T CA -0.541 61.532 62.100 -0.046 0.000 1.030 317 T CB 1.767 70.612 68.868 -0.039 0.000 0.912 317 T HN 0.323 nan 8.240 nan 0.000 0.483 318 E N 3.747 123.869 120.200 -0.131 0.000 2.392 318 E HA 0.185 4.535 4.350 0.000 0.000 0.264 318 E C -0.806 175.671 176.600 -0.205 0.000 1.024 318 E CA -0.179 56.088 56.400 -0.222 0.000 0.903 318 E CB 0.439 29.959 29.700 -0.300 0.000 0.963 318 E HN 0.548 nan 8.360 nan 0.000 0.432 319 I N 4.923 125.349 120.570 -0.241 0.000 2.410 319 I HA 0.219 4.389 4.170 0.000 0.000 0.286 319 I C -0.785 175.223 176.117 -0.182 0.000 1.009 319 I CA -0.814 60.412 61.300 -0.123 0.000 1.111 319 I CB 0.915 38.891 38.000 -0.041 0.000 1.262 319 I HN 0.492 nan 8.210 nan 0.000 0.443 320 F N 4.468 124.419 119.950 0.001 0.000 2.427 320 F HA 0.434 4.961 4.527 0.000 0.000 0.352 320 F C 0.833 176.639 175.800 0.010 0.000 1.100 320 F CA 0.520 58.522 58.000 0.004 0.000 1.191 320 F CB 1.327 40.328 39.000 0.002 0.000 1.128 320 F HN 0.399 nan 8.300 nan 0.000 0.533 321 S N 0.950 116.752 115.700 0.170 0.000 2.688 321 S HA 0.209 4.679 4.470 0.000 0.000 0.275 321 S C 0.762 175.424 174.600 0.103 0.000 1.175 321 S CA 0.018 58.288 58.200 0.117 0.000 0.818 321 S CB 1.308 64.549 63.200 0.068 0.000 1.157 321 S HN 0.746 nan 8.310 nan 0.000 0.482 322 T N 0.595 115.192 114.554 0.072 0.000 2.620 322 T HA -0.119 4.231 4.350 0.000 0.000 0.267 322 T C 0.863 175.589 174.700 0.043 0.000 1.044 322 T CA 2.847 64.980 62.100 0.055 0.000 1.161 322 T CB -0.753 68.139 68.868 0.039 0.000 0.862 322 T HN 0.980 nan 8.240 nan 0.000 0.438 323 Q N 0.853 120.672 119.800 0.032 0.000 2.466 323 Q HA 0.620 4.960 4.340 0.000 0.000 0.242 323 Q C 0.188 176.189 176.000 0.002 0.000 1.046 323 Q CA -0.213 55.599 55.803 0.014 0.000 0.841 323 Q CB 0.553 29.297 28.738 0.011 0.000 1.193 323 Q HN 0.781 nan 8.270 nan 0.000 0.508 324 G N 0.810 109.598 108.800 -0.020 0.000 2.580 324 G HA2 0.496 4.456 3.960 0.000 0.000 0.278 324 G HA3 0.496 4.456 3.960 0.000 0.000 0.278 324 G C -0.277 174.563 174.900 -0.099 0.000 1.212 324 G CA -0.543 44.514 45.100 -0.071 0.000 0.939 324 G HN 0.618 nan 8.290 nan 0.000 0.513 325 K N 1.093 121.409 120.400 -0.140 0.000 2.307 325 K HA 0.399 4.719 4.320 0.000 0.000 0.263 325 K C -2.446 174.035 176.600 -0.199 0.000 0.973 325 K CA -1.856 54.346 56.287 -0.142 0.000 0.846 325 K CB 2.275 34.700 32.500 -0.126 0.000 1.100 325 K HN 0.223 nan 8.250 nan 0.000 0.438 326 P HA 0.106 nan 4.420 nan 0.000 0.276 326 P C -0.873 176.333 177.300 -0.156 0.000 1.252 326 P CA -0.482 62.516 63.100 -0.169 0.000 0.802 326 P CB 0.747 32.367 31.700 -0.132 0.000 1.035 327 A N 1.979 124.699 122.820 -0.166 0.000 2.546 327 A HA 0.281 4.601 4.320 0.000 0.000 0.243 327 A C 0.233 177.836 177.584 0.033 0.000 1.063 327 A CA 0.348 52.337 52.037 -0.081 0.000 0.757 327 A CB -1.016 17.903 19.000 -0.135 0.000 0.991 327 A HN 0.457 nan 8.150 nan 0.000 0.503 328 I N 1.669 122.365 120.570 0.209 0.000 2.499 328 I HA 0.499 4.669 4.170 0.000 0.000 0.288 328 I C 0.393 176.755 176.117 0.407 0.000 1.048 328 I CA -0.285 61.189 61.300 0.290 0.000 1.062 328 I CB 2.086 40.138 38.000 0.086 0.000 1.238 328 I HN 0.714 nan 8.210 nan 0.000 0.426 329 A N 4.532 127.580 122.820 0.379 0.000 2.301 329 A HA 0.333 4.653 4.320 0.000 0.000 0.312 329 A C 0.582 178.282 177.584 0.193 0.000 1.182 329 A CA -0.307 51.854 52.037 0.206 0.000 0.826 329 A CB 0.420 19.375 19.000 -0.075 0.000 1.134 329 A HN 0.909 nan 8.150 nan 0.000 0.501 330 H N 1.993 121.149 119.070 0.144 0.000 2.317 330 H HA -0.011 4.545 4.556 0.000 0.000 0.304 330 H C 0.647 176.018 175.328 0.072 0.000 1.067 330 H CA 1.922 58.020 56.048 0.083 0.000 1.352 330 H CB 0.090 29.895 29.762 0.071 0.000 1.398 330 H HN 0.916 nan 8.280 nan 0.000 0.510 331 R N -0.573 120.132 120.500 0.341 0.000 3.840 331 R HA -0.152 4.188 4.340 0.000 0.000 0.464 331 R C -0.554 175.907 176.300 0.268 0.000 0.986 331 R CA 1.081 57.326 56.100 0.243 0.000 1.305 331 R CB -1.503 28.867 30.300 0.117 0.000 1.950 331 R HN 0.324 nan 8.270 nan 0.000 0.526 332 D N 0.343 121.023 120.400 0.467 0.000 3.007 332 D HA 0.219 4.859 4.640 0.000 0.000 0.363 332 D C -0.578 175.856 176.300 0.223 0.000 1.474 332 D CA -0.168 54.008 54.000 0.295 0.000 0.767 332 D CB 0.298 41.215 40.800 0.196 0.000 1.227 332 D HN 0.101 nan 8.370 nan 0.000 0.471 333 L N 1.708 122.957 121.223 0.043 0.000 2.410 333 L HA 0.315 4.655 4.340 0.000 0.000 0.273 333 L C 0.601 177.249 176.870 -0.370 0.000 1.152 333 L CA 0.411 55.112 54.840 -0.232 0.000 0.855 333 L CB 0.500 42.480 42.059 -0.132 0.000 1.129 333 L HN 0.084 nan 8.230 nan 0.000 0.463 334 K N -0.343 119.792 120.400 -0.442 0.000 2.615 334 K HA 0.285 4.605 4.320 0.000 0.000 0.291 334 K C 0.307 176.751 176.600 -0.260 0.000 1.017 334 K CA -0.466 55.336 56.287 -0.809 0.000 0.882 334 K CB 1.108 33.048 32.500 -0.933 0.000 1.522 334 K HN 0.315 nan 8.250 nan 0.000 0.412 335 S N 0.131 115.797 115.700 -0.057 0.000 2.423 335 S HA -0.120 4.350 4.470 0.000 0.000 0.231 335 S C 1.276 175.935 174.600 0.098 0.000 1.014 335 S CA 0.807 59.075 58.200 0.115 0.000 0.965 335 S CB -0.413 62.969 63.200 0.304 0.000 0.785 335 S HN 0.603 nan 8.310 nan 0.000 0.495 336 K N 1.230 121.657 120.400 0.045 0.000 2.442 336 K HA 0.124 4.444 4.320 0.000 0.000 0.198 336 K C 0.619 177.229 176.600 0.018 0.000 1.042 336 K CA 0.745 57.039 56.287 0.012 0.000 0.958 336 K CB -0.154 32.292 32.500 -0.089 0.000 0.766 336 K HN 0.288 nan 8.250 nan 0.000 0.474 337 N N 0.285 118.987 118.700 0.003 0.000 2.214 337 N HA 0.162 4.902 4.740 0.000 0.000 0.214 337 N C -0.516 175.024 175.510 0.050 0.000 1.132 337 N CA 0.237 53.312 53.050 0.042 0.000 0.856 337 N CB 0.668 39.186 38.487 0.052 0.000 1.020 337 N HN 0.072 nan 8.380 nan 0.000 0.509 338 I N 1.368 121.959 120.570 0.034 0.000 2.406 338 I HA 0.241 4.411 4.170 0.000 0.000 0.290 338 I C -0.694 175.432 176.117 0.015 0.000 0.999 338 I CA -0.782 60.536 61.300 0.029 0.000 1.124 338 I CB 1.802 39.819 38.000 0.028 0.000 1.289 338 I HN -0.315 nan 8.210 nan 0.000 0.441 339 L N 6.773 127.989 121.223 -0.011 0.000 2.343 339 L HA 0.482 4.822 4.340 0.000 0.000 0.275 339 L C -0.025 176.725 176.870 -0.201 0.000 1.056 339 L CA -0.748 54.046 54.840 -0.076 0.000 0.804 339 L CB 1.665 43.706 42.059 -0.030 0.000 1.203 339 L HN 0.228 nan 8.230 nan 0.000 0.440 340 V N 3.444 123.209 119.914 -0.249 0.000 2.350 340 V HA 0.324 4.445 4.120 0.000 0.000 0.276 340 V C 0.562 176.415 176.094 -0.402 0.000 1.028 340 V CA -0.969 61.108 62.300 -0.372 0.000 0.860 340 V CB 1.210 32.680 31.823 -0.589 0.000 0.990 340 V HN 0.693 nan 8.190 nan 0.000 0.453 341 K N 2.769 122.915 120.400 -0.423 0.000 2.118 341 K HA 0.222 4.542 4.320 0.000 0.000 0.240 341 K C 1.110 177.598 176.600 -0.186 0.000 1.035 341 K CA -0.612 55.472 56.287 -0.339 0.000 0.899 341 K CB 0.833 33.157 32.500 -0.293 0.000 1.085 341 K HN 0.440 nan 8.250 nan 0.000 0.498 342 K N 1.538 121.895 120.400 -0.072 0.000 2.103 342 K HA -0.186 4.135 4.320 0.000 0.000 0.207 342 K C 1.286 177.853 176.600 -0.055 0.000 1.048 342 K CA 1.950 58.211 56.287 -0.044 0.000 0.930 342 K CB -0.213 32.288 32.500 0.003 0.000 0.716 342 K HN 0.616 nan 8.250 nan 0.000 0.444 343 N N -0.442 118.222 118.700 -0.059 0.000 2.434 343 N HA 0.040 4.781 4.740 0.000 0.000 0.196 343 N C 0.780 176.250 175.510 -0.066 0.000 1.183 343 N CA 0.881 53.902 53.050 -0.048 0.000 0.849 343 N CB 0.043 38.510 38.487 -0.033 0.000 0.992 343 N HN 0.356 nan 8.380 nan 0.000 0.460 344 G N -0.835 107.893 108.800 -0.120 0.000 2.179 344 G HA2 -0.303 3.658 3.960 0.000 0.000 0.260 344 G HA3 -0.303 3.658 3.960 0.000 0.000 0.260 344 G C 0.177 174.995 174.900 -0.136 0.000 0.977 344 G CA 0.801 45.817 45.100 -0.140 0.000 0.641 344 G HN 0.875 nan 8.290 nan 0.000 0.533 345 T N -2.349 112.128 114.554 -0.128 0.000 2.944 345 T HA 0.681 5.031 4.350 0.000 0.000 0.284 345 T C 0.315 174.926 174.700 -0.149 0.000 1.010 345 T CA -0.200 61.842 62.100 -0.096 0.000 1.025 345 T CB 2.431 71.271 68.868 -0.047 0.000 1.079 345 T HN 0.609 nan 8.240 nan 0.000 0.516 346 C N 1.482 120.722 119.300 -0.100 0.000 2.454 346 C HA 0.877 5.338 4.460 0.000 0.000 0.336 346 C C 0.536 175.478 174.990 -0.080 0.000 1.189 346 C CA -0.792 58.161 59.018 -0.108 0.000 1.877 346 C CB 0.176 27.890 27.740 -0.044 0.000 2.348 346 C HN 1.253 nan 8.230 nan 0.000 0.508 347 C N 1.342 120.591 119.300 -0.085 0.000 2.698 347 C HA 0.768 5.229 4.460 0.000 0.000 0.309 347 C C -0.715 174.293 174.990 0.032 0.000 1.186 347 C CA -0.859 58.152 59.018 -0.011 0.000 1.474 347 C CB -0.556 27.190 27.740 0.011 0.000 2.020 347 C HN 0.823 nan 8.230 nan 0.000 0.474 348 I N 2.821 123.428 120.570 0.062 0.000 2.428 348 I HA 0.626 4.796 4.170 0.000 0.000 0.289 348 I C 0.745 176.970 176.117 0.180 0.000 1.019 348 I CA 0.273 61.624 61.300 0.085 0.000 1.351 348 I CB 1.365 39.389 38.000 0.041 0.000 1.412 348 I HN 1.057 nan 8.210 nan 0.000 0.513 349 A N 3.650 126.601 122.820 0.219 0.000 2.483 349 A HA 0.658 4.979 4.320 0.000 0.000 0.286 349 A C -0.784 176.991 177.584 0.317 0.000 1.207 349 A CA -0.432 51.785 52.037 0.299 0.000 0.764 349 A CB 1.145 20.304 19.000 0.265 0.000 1.341 349 A HN 0.689 nan 8.150 nan 0.000 0.428 350 D N -1.177 119.396 120.400 0.287 0.000 3.515 350 D HA -0.102 4.538 4.640 0.000 0.000 0.247 350 D C -0.141 176.159 176.300 0.001 0.000 1.084 350 D CA 0.767 54.885 54.000 0.197 0.000 1.030 350 D CB -1.186 39.719 40.800 0.174 0.000 0.946 350 D HN 0.460 nan 8.370 nan 0.000 0.420 351 L N 0.245 121.432 121.223 -0.060 0.000 2.741 351 L HA 0.330 4.670 4.340 0.000 0.000 0.237 351 L C 2.372 179.155 176.870 -0.144 0.000 1.178 351 L CA 0.279 54.954 54.840 -0.276 0.000 0.973 351 L CB 0.420 42.207 42.059 -0.452 0.000 1.255 351 L HN 0.393 nan 8.230 nan 0.000 0.498 352 G N 0.368 109.176 108.800 0.014 0.000 2.534 352 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 352 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 352 G C 1.318 176.284 174.900 0.111 0.000 1.128 352 G CA 0.313 45.492 45.100 0.132 0.000 0.784 352 G HN 0.335 nan 8.290 nan 0.000 0.542 353 L N 0.598 121.833 121.223 0.020 0.000 2.640 353 L HA 0.389 4.729 4.340 0.000 0.000 0.230 353 L C 1.543 178.377 176.870 -0.060 0.000 1.123 353 L CA -0.550 54.300 54.840 0.017 0.000 0.900 353 L CB 0.175 42.257 42.059 0.038 0.000 1.146 353 L HN 0.154 nan 8.230 nan 0.000 0.484 354 A N 0.697 123.442 122.820 -0.125 0.000 2.498 354 A HA 0.302 4.622 4.320 0.000 0.000 0.239 354 A C -0.271 177.272 177.584 -0.068 0.000 1.068 354 A CA 0.181 52.147 52.037 -0.118 0.000 0.766 354 A CB 0.622 19.526 19.000 -0.160 0.000 1.003 354 A HN 0.003 nan 8.150 nan 0.000 0.497 355 V N 3.124 123.019 119.914 -0.031 0.000 2.495 355 V HA 0.496 4.616 4.120 0.000 0.000 0.298 355 V C -0.195 176.002 176.094 0.172 0.000 1.031 355 V CA -0.773 61.526 62.300 -0.002 0.000 0.871 355 V CB 1.424 33.145 31.823 -0.169 0.000 0.988 355 V HN 0.941 nan 8.190 nan 0.000 0.432 356 K N 5.466 125.902 120.400 0.059 0.000 2.143 356 K HA 0.383 4.703 4.320 0.000 0.000 0.272 356 K C -0.654 175.845 176.600 -0.168 0.000 1.001 356 K CA -0.408 55.865 56.287 -0.024 0.000 0.915 356 K CB 1.607 34.052 32.500 -0.093 0.000 1.047 356 K HN 0.673 nan 8.250 nan 0.000 0.458 357 F N 3.641 123.175 119.950 -0.693 0.000 2.506 357 F HA 0.365 4.893 4.527 0.000 0.000 0.371 357 F C 0.002 175.587 175.800 -0.359 0.000 1.078 357 F CA 0.052 57.552 58.000 -0.834 0.000 1.195 357 F CB 0.063 38.328 39.000 -1.225 0.000 1.099 357 F HN 0.400 nan 8.300 nan 0.000 0.548 369 N N 0.340 119.065 118.700 0.042 0.000 2.454 369 N HA 0.058 4.798 4.740 0.000 0.000 0.254 369 N C 0.934 176.501 175.510 0.096 0.000 1.228 369 N CA 0.478 53.566 53.050 0.062 0.000 0.900 369 N CB 1.163 39.689 38.487 0.065 0.000 1.089 369 N HN 0.376 nan 8.380 nan 0.000 0.449 370 T N 1.626 116.240 114.554 0.100 0.000 2.770 370 T HA -0.073 4.277 4.350 0.000 0.000 0.258 370 T C 1.080 175.848 174.700 0.114 0.000 1.039 370 T CA 0.959 63.139 62.100 0.132 0.000 1.143 370 T CB 0.065 68.977 68.868 0.074 0.000 0.866 370 T HN 0.373 nan 8.240 nan 0.000 0.428 371 R N 2.276 122.820 120.500 0.073 0.000 2.891 371 R HA 0.334 4.675 4.340 0.000 0.000 0.248 371 R C -0.967 175.427 176.300 0.156 0.000 1.439 371 R CA -0.251 55.901 56.100 0.088 0.000 1.288 371 R CB -0.218 30.063 30.300 -0.032 0.000 1.212 371 R HN 0.237 nan 8.270 nan 0.000 0.605 372 V N -0.361 119.653 119.914 0.166 0.000 3.040 372 V HA 1.010 5.130 4.120 0.000 0.000 0.312 372 V C 0.234 176.422 176.094 0.158 0.000 1.115 372 V CA -0.007 62.393 62.300 0.166 0.000 0.998 372 V CB 1.661 33.572 31.823 0.146 0.000 1.042 372 V HN 0.743 nan 8.190 nan 0.000 0.433 373 G N 1.708 110.583 108.800 0.125 0.000 2.342 373 G HA2 0.152 4.112 3.960 0.000 0.000 0.220 373 G HA3 0.152 4.112 3.960 0.000 0.000 0.220 373 G C -0.379 174.577 174.900 0.094 0.000 1.243 373 G CA -0.270 44.895 45.100 0.108 0.000 1.083 373 G HN 1.441 nan 8.290 nan 0.000 0.500 374 T N 1.562 116.189 114.554 0.121 0.000 2.744 374 T HA 0.449 4.799 4.350 0.000 0.000 0.291 374 T C 1.511 176.317 174.700 0.178 0.000 0.957 374 T CA -0.071 62.109 62.100 0.133 0.000 1.002 374 T CB 1.642 70.612 68.868 0.170 0.000 0.919 374 T HN 0.617 nan 8.240 nan 0.000 0.468 375 K N 2.228 122.669 120.400 0.069 0.000 2.063 375 K HA -0.151 4.169 4.320 0.000 0.000 0.208 375 K C 2.332 178.978 176.600 0.076 0.000 1.048 375 K CA 1.051 57.345 56.287 0.012 0.000 0.928 375 K CB 0.016 32.395 32.500 -0.202 0.000 0.713 375 K HN 0.404 nan 8.250 nan 0.000 0.442 376 R N 0.304 120.864 120.500 0.100 0.000 2.159 376 R HA -0.157 4.183 4.340 0.000 0.000 0.237 376 R C 0.992 177.333 176.300 0.069 0.000 1.131 376 R CA 1.467 57.599 56.100 0.054 0.000 0.982 376 R CB 0.007 30.322 30.300 0.024 0.000 0.868 376 R HN 0.292 nan 8.270 nan 0.000 0.453 377 Y N -0.610 119.813 120.300 0.205 0.000 2.485 377 Y HA 0.249 4.799 4.550 0.000 0.000 0.260 377 Y C 0.305 176.430 175.900 0.376 0.000 1.173 377 Y CA -0.462 57.818 58.100 0.300 0.000 1.252 377 Y CB 0.419 39.015 38.460 0.227 0.000 1.123 377 Y HN -0.078 nan 8.280 nan 0.000 0.524 378 M N 3.256 123.063 119.600 0.345 0.000 2.217 378 M HA 0.160 4.640 4.480 0.000 0.000 0.354 378 M C -2.229 174.052 176.300 -0.032 0.000 1.225 378 M CA -1.669 53.748 55.300 0.196 0.000 1.137 378 M CB 0.491 33.177 32.600 0.144 0.000 1.576 378 M HN -0.142 nan 8.290 nan 0.000 0.461 379 P HA 0.141 nan 4.420 nan 0.000 0.274 379 P C -2.313 174.706 177.300 -0.469 0.000 1.246 379 P CA -1.249 61.309 63.100 -0.903 0.000 0.795 379 P CB -0.223 31.118 31.700 -0.599 0.000 1.006 380 P HA -0.211 nan 4.420 nan 0.000 0.216 380 P C 1.333 178.523 177.300 -0.184 0.000 1.150 380 P CA 1.816 64.773 63.100 -0.239 0.000 0.843 380 P CB -0.158 31.422 31.700 -0.201 0.000 0.787 381 E N 0.113 120.176 120.200 -0.228 0.000 2.274 381 E HA -0.057 4.293 4.350 0.000 0.000 0.194 381 E C 1.867 178.399 176.600 -0.113 0.000 0.996 381 E CA 0.854 57.156 56.400 -0.163 0.000 0.840 381 E CB -1.138 28.454 29.700 -0.180 0.000 0.772 381 E HN 0.113 nan 8.360 nan 0.000 0.491 382 V N 1.605 121.460 119.914 -0.099 0.000 2.446 382 V HA -0.145 3.975 4.120 0.000 0.000 0.244 382 V C 2.630 178.711 176.094 -0.023 0.000 1.039 382 V CA 0.970 63.250 62.300 -0.033 0.000 1.045 382 V CB -0.455 31.380 31.823 0.020 0.000 0.681 382 V HN 0.159 nan 8.190 nan 0.000 0.459 383 L N 1.224 122.432 121.223 -0.025 0.000 2.079 383 L HA -0.189 4.151 4.340 0.000 0.000 0.210 383 L C 1.935 178.769 176.870 -0.060 0.000 1.081 383 L CA 2.027 56.869 54.840 0.004 0.000 0.752 383 L CB -0.560 41.499 42.059 0.000 0.000 0.896 383 L HN 0.597 nan 8.230 nan 0.000 0.433 384 D N -1.738 118.622 120.400 -0.067 0.000 2.402 384 D HA -0.028 4.612 4.640 0.000 0.000 0.216 384 D C 0.410 176.665 176.300 -0.074 0.000 1.128 384 D CA -0.162 53.796 54.000 -0.070 0.000 0.833 384 D CB -0.052 40.721 40.800 -0.046 0.000 0.971 384 D HN 0.293 nan 8.370 nan 0.000 0.503 385 E N -0.657 119.496 120.200 -0.077 0.000 2.971 385 E HA -0.238 4.112 4.350 0.000 0.000 0.278 385 E C 0.413 176.977 176.600 -0.060 0.000 1.009 385 E CA 0.860 57.220 56.400 -0.067 0.000 0.862 385 E CB -1.795 27.860 29.700 -0.075 0.000 1.436 385 E HN 0.499 nan 8.360 nan 0.000 0.434 386 S N -0.289 115.371 115.700 -0.065 0.000 2.575 386 S HA 0.118 4.588 4.470 0.000 0.000 0.215 386 S C 0.782 175.331 174.600 -0.086 0.000 0.966 386 S CA -0.362 57.799 58.200 -0.065 0.000 0.911 386 S CB 0.195 63.363 63.200 -0.053 0.000 0.780 386 S HN 0.367 nan 8.310 nan 0.000 0.514 387 L N 3.060 124.223 121.223 -0.101 0.000 2.601 387 L HA 0.109 4.449 4.340 0.000 0.000 0.277 387 L C 0.154 176.933 176.870 -0.151 0.000 1.219 387 L CA -0.018 54.736 54.840 -0.144 0.000 0.915 387 L CB 0.223 42.187 42.059 -0.158 0.000 1.160 387 L HN 0.182 nan 8.230 nan 0.000 0.494 388 N N 4.698 123.293 118.700 -0.175 0.000 2.402 388 N HA 0.046 4.786 4.740 0.000 0.000 0.259 388 N C 0.752 176.135 175.510 -0.212 0.000 1.167 388 N CA 0.309 53.255 53.050 -0.173 0.000 0.949 388 N CB 0.510 38.903 38.487 -0.156 0.000 1.212 388 N HN 0.615 nan 8.380 nan 0.000 0.493 389 R N 2.160 122.577 120.500 -0.139 0.000 2.280 389 R HA 0.090 4.430 4.340 0.000 0.000 0.207 389 R C 0.903 177.184 176.300 -0.031 0.000 1.043 389 R CA 0.413 56.484 56.100 -0.050 0.000 1.006 389 R CB 0.164 30.483 30.300 0.031 0.000 0.885 389 R HN 0.552 nan 8.270 nan 0.000 0.467 390 N N 0.255 118.859 118.700 -0.160 0.000 2.453 390 N HA -0.079 4.662 4.740 0.000 0.000 0.183 390 N C -0.328 175.113 175.510 -0.114 0.000 1.041 390 N CA 0.979 53.907 53.050 -0.204 0.000 0.900 390 N CB 0.159 38.407 38.487 -0.398 0.000 0.961 390 N HN 0.413 nan 8.380 nan 0.000 0.443 391 H N -1.255 117.853 119.070 0.063 0.000 2.658 391 H HA 0.083 4.639 4.556 0.000 0.000 0.337 391 H C 0.262 175.674 175.328 0.140 0.000 1.009 391 H CA -0.778 55.334 56.048 0.105 0.000 1.231 391 H CB 1.419 31.197 29.762 0.026 0.000 1.508 391 H HN -0.130 nan 8.280 nan 0.000 0.517 392 F N 2.389 122.536 119.950 0.328 0.000 2.154 392 F HA -0.275 4.252 4.527 0.000 0.000 0.301 392 F C 2.172 178.102 175.800 0.216 0.000 1.087 392 F CA 1.647 59.879 58.000 0.387 0.000 1.274 392 F CB 0.105 39.392 39.000 0.479 0.000 1.009 392 F HN 0.566 nan 8.300 nan 0.000 0.485 393 Q N 0.297 120.142 119.800 0.076 0.000 2.248 393 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 393 Q C 2.354 178.219 176.000 -0.225 0.000 0.984 393 Q CA 1.704 57.440 55.803 -0.110 0.000 0.875 393 Q CB -0.652 28.059 28.738 -0.045 0.000 0.910 393 Q HN 0.485 nan 8.270 nan 0.000 0.433 394 S N 0.080 115.624 115.700 -0.260 0.000 2.399 394 S HA -0.146 4.324 4.470 0.000 0.000 0.231 394 S C 1.636 175.974 174.600 -0.437 0.000 1.022 394 S CA 1.112 59.095 58.200 -0.361 0.000 0.983 394 S CB -0.344 62.572 63.200 -0.473 0.000 0.803 394 S HN 0.426 nan 8.310 nan 0.000 0.480 395 Y N 1.161 121.289 120.300 -0.286 0.000 2.263 395 Y HA 0.088 4.638 4.550 0.000 0.000 0.292 395 Y C 2.267 177.986 175.900 -0.303 0.000 1.130 395 Y CA -0.034 57.893 58.100 -0.289 0.000 1.179 395 Y CB -0.456 37.772 38.460 -0.387 0.000 0.998 395 Y HN 0.186 nan 8.280 nan 0.000 0.532 396 I N -0.269 120.087 120.570 -0.356 0.000 2.252 396 I HA -0.279 3.891 4.170 0.000 0.000 0.245 396 I C 2.109 178.094 176.117 -0.220 0.000 1.102 396 I CA 1.638 62.653 61.300 -0.475 0.000 1.385 396 I CB -0.998 36.648 38.000 -0.590 0.000 1.064 396 I HN 0.325 nan 8.210 nan 0.000 0.414 397 M N 0.204 119.716 119.600 -0.147 0.000 2.229 397 M HA -0.126 4.354 4.480 0.000 0.000 0.264 397 M C 2.443 178.769 176.300 0.044 0.000 1.063 397 M CA 1.638 56.917 55.300 -0.036 0.000 1.114 397 M CB -0.420 32.149 32.600 -0.052 0.000 1.387 397 M HN 0.208 nan 8.290 nan 0.000 0.420 398 A N 0.562 123.391 122.820 0.014 0.000 1.908 398 A HA -0.209 4.112 4.320 0.000 0.000 0.218 398 A C 1.730 179.440 177.584 0.211 0.000 1.181 398 A CA 2.100 54.191 52.037 0.090 0.000 0.627 398 A CB -0.771 18.266 19.000 0.062 0.000 0.818 398 A HN 0.356 nan 8.150 nan 0.000 0.445 399 D N -0.591 119.927 120.400 0.196 0.000 2.123 399 D HA -0.152 4.488 4.640 0.000 0.000 0.196 399 D C 1.952 178.445 176.300 0.322 0.000 0.992 399 D CA 1.277 55.443 54.000 0.277 0.000 0.833 399 D CB -0.242 40.768 40.800 0.350 0.000 0.954 399 D HN 0.279 nan 8.370 nan 0.000 0.455 400 M N -0.672 119.103 119.600 0.292 0.000 2.229 400 M HA -0.132 4.348 4.480 0.000 0.000 0.264 400 M C 2.115 178.639 176.300 0.373 0.000 1.063 400 M CA 0.834 56.319 55.300 0.309 0.000 1.114 400 M CB -1.268 31.465 32.600 0.223 0.000 1.387 400 M HN 0.167 nan 8.290 nan 0.000 0.420 401 Y N 1.198 121.652 120.300 0.256 0.000 2.128 401 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 401 Y C 2.461 178.577 175.900 0.361 0.000 1.154 401 Y CA 2.249 60.536 58.100 0.311 0.000 1.149 401 Y CB -0.278 38.326 38.460 0.240 0.000 0.976 401 Y HN 0.187 nan 8.280 nan 0.000 0.505 402 S N 0.266 116.261 115.700 0.492 0.000 2.368 402 S HA -0.199 4.271 4.470 0.000 0.000 0.225 402 S C 1.702 176.506 174.600 0.339 0.000 1.030 402 S CA 1.386 59.847 58.200 0.435 0.000 0.999 402 S CB -0.814 62.651 63.200 0.442 0.000 0.844 402 S HN 0.594 nan 8.310 nan 0.000 0.459 403 F N 2.589 122.647 119.950 0.180 0.000 2.234 403 F HA 0.058 4.585 4.527 0.000 0.000 0.299 403 F C 2.235 178.122 175.800 0.145 0.000 1.087 403 F CA 0.909 58.986 58.000 0.128 0.000 1.340 403 F CB -0.896 38.151 39.000 0.077 0.000 1.031 403 F HN 0.215 nan 8.300 nan 0.000 0.500 404 G N 0.851 109.746 108.800 0.159 0.000 2.440 404 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 404 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 404 G C 1.774 176.807 174.900 0.222 0.000 1.154 404 G CA 1.202 46.353 45.100 0.085 0.000 0.767 404 G HN 0.431 nan 8.290 nan 0.000 0.552 405 L N 0.059 121.431 121.223 0.248 0.000 2.083 405 L HA -0.041 4.299 4.340 0.000 0.000 0.209 405 L C 2.852 179.897 176.870 0.292 0.000 1.083 405 L CA 0.707 55.678 54.840 0.219 0.000 0.752 405 L CB -0.396 41.649 42.059 -0.023 0.000 0.899 405 L HN 0.215 nan 8.230 nan 0.000 0.433 406 I N -0.355 120.324 120.570 0.180 0.000 2.226 406 I HA -0.299 3.871 4.170 0.000 0.000 0.245 406 I C 2.470 178.581 176.117 -0.010 0.000 1.100 406 I CA 1.191 62.548 61.300 0.095 0.000 1.374 406 I CB -0.268 37.672 38.000 -0.101 0.000 1.057 406 I HN 0.220 nan 8.210 nan 0.000 0.413 407 L N -0.556 120.556 121.223 -0.185 0.000 2.042 407 L HA -0.259 4.081 4.340 0.000 0.000 0.210 407 L C 2.525 179.443 176.870 0.080 0.000 1.076 407 L CA 1.809 56.568 54.840 -0.136 0.000 0.749 407 L CB -0.692 41.248 42.059 -0.198 0.000 0.893 407 L HN 0.444 nan 8.230 nan 0.000 0.432 408 W N 1.450 122.793 121.300 0.071 0.000 2.335 408 W HA -0.236 4.424 4.660 0.000 0.000 0.311 408 W C 2.461 179.097 176.519 0.195 0.000 1.213 408 W CA 1.943 59.439 57.345 0.252 0.000 1.274 408 W CB -0.096 29.606 29.460 0.405 0.000 1.148 408 W HN 0.101 nan 8.180 nan 0.000 0.498 409 E N -0.479 119.956 120.200 0.393 0.000 2.085 409 E HA -0.268 4.082 4.350 0.000 0.000 0.194 409 E C 2.068 178.704 176.600 0.060 0.000 0.994 409 E CA 2.056 58.569 56.400 0.188 0.000 0.801 409 E CB -0.588 29.349 29.700 0.395 0.000 0.743 409 E HN 0.190 nan 8.360 nan 0.000 0.453 410 V N 1.091 121.044 119.914 0.066 0.000 2.323 410 V HA -0.226 3.894 4.120 0.000 0.000 0.244 410 V C 2.287 178.345 176.094 -0.060 0.000 1.041 410 V CA 1.736 64.047 62.300 0.018 0.000 1.025 410 V CB -0.634 31.189 31.823 -0.000 0.000 0.656 410 V HN 0.323 nan 8.190 nan 0.000 0.451 411 A N -0.004 122.742 122.820 -0.123 0.000 1.933 411 A HA -0.238 4.082 4.320 0.000 0.000 0.218 411 A C 2.322 179.851 177.584 -0.090 0.000 1.175 411 A CA 1.756 53.636 52.037 -0.262 0.000 0.628 411 A CB -0.538 18.100 19.000 -0.604 0.000 0.814 411 A HN 0.511 nan 8.150 nan 0.000 0.444 412 R N -0.921 119.583 120.500 0.006 0.000 2.159 412 R HA -0.079 4.261 4.340 0.000 0.000 0.237 412 R C 1.559 177.847 176.300 -0.019 0.000 1.131 412 R CA 1.127 57.227 56.100 0.001 0.000 0.982 412 R CB -0.167 29.894 30.300 -0.398 0.000 0.868 412 R HN 0.291 nan 8.270 nan 0.000 0.453 413 R N -0.218 120.255 120.500 -0.044 0.000 2.310 413 R HA 0.069 4.409 4.340 0.000 0.000 0.202 413 R C 0.310 176.582 176.300 -0.046 0.000 0.933 413 R CA 0.022 56.098 56.100 -0.039 0.000 1.054 413 R CB -0.493 29.791 30.300 -0.027 0.000 0.985 413 R HN 0.113 nan 8.270 nan 0.000 0.489 414 C N 2.138 121.403 119.300 -0.058 0.000 2.394 414 C HA 0.338 4.798 4.460 0.000 0.000 0.362 414 C C 0.769 175.731 174.990 -0.047 0.000 1.268 414 C CA -0.678 58.295 59.018 -0.076 0.000 1.828 414 C CB -0.176 27.480 27.740 -0.141 0.000 2.442 414 C HN 0.093 nan 8.230 nan 0.000 0.549 415 V N 7.334 127.224 119.914 -0.040 0.000 2.637 415 V HA 0.482 4.603 4.120 0.000 0.000 0.296 415 V C 0.520 176.599 176.094 -0.025 0.000 1.046 415 V CA 0.406 62.692 62.300 -0.023 0.000 1.066 415 V CB 1.355 33.162 31.823 -0.026 0.000 0.968 415 V HN 1.059 nan 8.190 nan 0.000 0.483 416 S N 2.157 117.855 115.700 -0.003 0.000 2.546 416 S HA 0.662 5.132 4.470 0.000 0.000 0.272 416 S C 0.294 174.901 174.600 0.011 0.000 1.140 416 S CA -0.094 58.104 58.200 -0.004 0.000 0.920 416 S CB 1.667 64.866 63.200 -0.002 0.000 1.083 416 S HN 2.157 nan 8.310 nan 0.000 0.476 417 G N 1.202 110.004 108.800 0.004 0.000 2.305 417 G HA2 0.168 4.128 3.960 0.000 0.000 0.287 417 G HA3 0.168 4.128 3.960 0.000 0.000 0.287 417 G C 1.358 176.261 174.900 0.005 0.000 1.036 417 G CA 0.722 45.826 45.100 0.007 0.000 0.887 417 G HN 2.579 nan 8.290 nan 0.000 0.505 418 G N -1.732 107.068 108.800 -0.001 0.000 2.166 418 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 418 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 418 G C 0.381 175.279 174.900 -0.002 0.000 0.986 418 G CA 0.863 45.961 45.100 -0.004 0.000 0.683 418 G HN 1.358 nan 8.290 nan 0.000 0.527 419 I N -0.747 119.826 120.570 0.005 0.000 2.646 419 I HA 0.751 4.921 4.170 0.000 0.000 0.299 419 I C -0.382 175.742 176.117 0.013 0.000 1.036 419 I CA -1.225 60.080 61.300 0.007 0.000 1.074 419 I CB 2.355 40.364 38.000 0.015 0.000 1.258 419 I HN -0.005 nan 8.210 nan 0.000 0.430 420 V N 4.779 124.695 119.914 0.003 0.000 3.120 420 V HA 0.382 4.502 4.120 0.000 0.000 0.303 420 V C -1.125 174.958 176.094 -0.019 0.000 1.238 420 V CA -0.404 61.897 62.300 0.001 0.000 1.008 420 V CB 2.637 34.450 31.823 -0.016 0.000 1.064 420 V HN 0.739 nan 8.190 nan 0.000 0.434 421 E N 2.576 122.757 120.200 -0.033 0.000 2.314 421 E HA 0.465 4.816 4.350 0.000 0.000 0.262 421 E C -0.522 176.028 176.600 -0.083 0.000 1.093 421 E CA -0.475 55.879 56.400 -0.077 0.000 0.908 421 E CB 0.551 30.167 29.700 -0.141 0.000 1.091 421 E HN 0.579 nan 8.360 nan 0.000 0.425 422 E N 0.681 120.824 120.200 -0.094 0.000 2.373 422 E HA 0.014 4.364 4.350 0.000 0.000 0.263 422 E C -0.646 175.878 176.600 -0.128 0.000 1.073 422 E CA -0.300 56.053 56.400 -0.079 0.000 0.894 422 E CB 0.308 29.972 29.700 -0.060 0.000 1.008 422 E HN 0.437 nan 8.360 nan 0.000 0.420 423 Y N 2.498 122.710 120.300 -0.147 0.000 2.717 423 Y HA -0.080 4.470 4.550 0.000 0.000 0.330 423 Y C -0.192 175.614 175.900 -0.157 0.000 1.217 423 Y CA 0.811 58.815 58.100 -0.160 0.000 1.506 423 Y CB 0.366 38.724 38.460 -0.170 0.000 1.268 423 Y HN 0.190 nan 8.280 nan 0.000 0.561 424 Q N 5.752 124.735 119.800 -1.362 0.000 2.416 424 Q HA 0.381 4.721 4.340 0.000 0.000 0.281 424 Q C -1.135 174.331 176.000 -0.891 0.000 1.067 424 Q CA -1.021 54.155 55.803 -1.046 0.000 0.809 424 Q CB 2.548 30.715 28.738 -0.953 0.000 1.418 424 Q HN 0.796 nan 8.270 nan 0.000 0.411 425 L N 3.075 124.121 121.223 -0.295 0.000 2.453 425 L HA 0.306 4.646 4.340 0.000 0.000 0.261 425 L C -1.901 175.053 176.870 0.142 0.000 1.179 425 L CA -1.456 53.444 54.840 0.099 0.000 0.813 425 L CB 0.247 42.437 42.059 0.218 0.000 1.110 425 L HN 0.283 nan 8.230 nan 0.000 0.466 426 P HA -0.021 nan 4.420 nan 0.000 0.271 426 P C -0.891 176.194 177.300 -0.358 0.000 1.216 426 P CA 0.160 62.956 63.100 -0.506 0.000 0.776 426 P CB 0.343 31.617 31.700 -0.710 0.000 0.881 427 Y N -0.939 119.155 120.300 -0.344 0.000 4.729 427 Y HA -0.297 4.253 4.550 0.000 0.000 0.239 427 Y C 1.911 177.722 175.900 -0.148 0.000 1.043 427 Y CA 1.344 59.285 58.100 -0.266 0.000 2.045 427 Y CB -3.467 34.840 38.460 -0.255 0.000 1.599 427 Y HN 0.658 nan 8.280 nan 0.000 0.655 428 H N -0.351 118.706 119.070 -0.021 0.000 2.390 428 H HA -0.117 4.440 4.556 0.000 0.000 0.298 428 H C 1.640 176.978 175.328 0.017 0.000 1.106 428 H CA 1.830 57.890 56.048 0.019 0.000 1.297 428 H CB -0.077 29.706 29.762 0.035 0.000 1.375 428 H HN 0.468 nan 8.280 nan 0.000 0.509 429 D N 0.466 120.431 120.400 -0.725 0.000 2.349 429 D HA -0.032 4.608 4.640 0.000 0.000 0.215 429 D C 1.617 177.785 176.300 -0.220 0.000 1.016 429 D CA 0.306 54.012 54.000 -0.491 0.000 0.870 429 D CB -0.091 40.366 40.800 -0.572 0.000 0.917 429 D HN 0.549 nan 8.370 nan 0.000 0.524 430 L N 0.006 121.137 121.223 -0.154 0.000 2.672 430 L HA 0.232 4.572 4.340 0.000 0.000 0.236 430 L C 0.400 177.223 176.870 -0.079 0.000 1.092 430 L CA -0.159 54.623 54.840 -0.097 0.000 0.887 430 L CB 1.004 43.021 42.059 -0.070 0.000 1.168 430 L HN -0.031 nan 8.230 nan 0.000 0.502 431 V N -4.444 115.437 119.914 -0.055 0.000 3.078 431 V HA 0.675 4.795 4.120 0.000 0.000 0.311 431 V C -2.785 173.299 176.094 -0.016 0.000 1.138 431 V CA -2.105 60.167 62.300 -0.047 0.000 1.007 431 V CB 1.440 33.224 31.823 -0.066 0.000 1.045 431 V HN -0.162 nan 8.190 nan 0.000 0.432 432 P HA 0.346 nan 4.420 nan 0.000 0.272 432 P C -0.082 177.229 177.300 0.018 0.000 1.230 432 P CA 0.009 63.112 63.100 0.005 0.000 0.788 432 P CB 0.335 32.034 31.700 -0.002 0.000 0.949 433 S N 0.714 116.435 115.700 0.035 0.000 2.559 433 S HA 0.004 4.474 4.470 0.000 0.000 0.282 433 S C 0.401 175.015 174.600 0.023 0.000 1.336 433 S CA 0.265 58.491 58.200 0.045 0.000 1.037 433 S CB -0.477 62.756 63.200 0.056 0.000 0.853 433 S HN 0.761 nan 8.310 nan 0.000 0.523 434 D N 1.020 121.433 120.400 0.022 0.000 2.737 434 D HA -0.110 4.530 4.640 0.000 0.000 0.238 434 D C -2.247 174.038 176.300 -0.025 0.000 1.157 434 D CA 0.001 54.001 54.000 -0.000 0.000 0.694 434 D CB -0.725 40.075 40.800 0.001 0.000 1.021 434 D HN 0.306 nan 8.370 nan 0.000 0.420 435 P HA 0.150 nan 4.420 nan 0.000 0.272 435 P C 0.061 177.300 177.300 -0.102 0.000 1.223 435 P CA -0.344 62.723 63.100 -0.055 0.000 0.784 435 P CB 1.025 32.691 31.700 -0.057 0.000 0.923 436 S N 1.267 116.910 115.700 -0.094 0.000 2.693 436 S HA 0.215 4.685 4.470 0.000 0.000 0.276 436 S C 1.031 175.562 174.600 -0.115 0.000 1.192 436 S CA -0.317 57.809 58.200 -0.124 0.000 0.994 436 S CB 0.121 63.295 63.200 -0.042 0.000 1.012 436 S HN 0.311 nan 8.310 nan 0.000 0.550 437 Y N 0.371 120.664 120.300 -0.011 0.000 2.151 437 Y HA -0.101 4.449 4.550 0.000 0.000 0.284 437 Y C 2.713 178.591 175.900 -0.037 0.000 1.166 437 Y CA 1.949 60.036 58.100 -0.021 0.000 1.163 437 Y CB -0.653 37.801 38.460 -0.010 0.000 0.974 437 Y HN 0.865 nan 8.280 nan 0.000 0.511 438 E N -0.022 120.253 120.200 0.125 0.000 2.077 438 E HA -0.219 4.131 4.350 0.000 0.000 0.193 438 E C 1.593 178.193 176.600 0.001 0.000 0.989 438 E CA 1.388 57.818 56.400 0.049 0.000 0.800 438 E CB -0.005 29.715 29.700 0.034 0.000 0.746 438 E HN 0.431 nan 8.360 nan 0.000 0.452 439 D N -0.025 120.364 120.400 -0.019 0.000 2.084 439 D HA -0.180 4.460 4.640 0.000 0.000 0.194 439 D C 1.929 178.173 176.300 -0.094 0.000 0.990 439 D CA 1.107 55.074 54.000 -0.057 0.000 0.826 439 D CB -0.146 40.616 40.800 -0.064 0.000 0.971 439 D HN 0.219 nan 8.370 nan 0.000 0.453 440 M N 0.372 119.917 119.600 -0.092 0.000 2.132 440 M HA -0.042 4.438 4.480 0.000 0.000 0.263 440 M C 2.190 178.418 176.300 -0.121 0.000 1.065 440 M CA 1.107 56.320 55.300 -0.145 0.000 1.122 440 M CB -0.941 31.599 32.600 -0.101 0.000 1.365 440 M HN -0.004 nan 8.290 nan 0.000 0.411 441 R N -0.000 120.473 120.500 -0.044 0.000 2.103 441 R HA -0.212 4.129 4.340 0.000 0.000 0.242 441 R C 2.195 178.456 176.300 -0.066 0.000 1.142 441 R CA 1.677 57.752 56.100 -0.040 0.000 0.960 441 R CB -0.360 29.936 30.300 -0.008 0.000 0.858 441 R HN 0.308 nan 8.270 nan 0.000 0.439 442 E N 0.890 121.048 120.200 -0.070 0.000 2.051 442 E HA -0.157 4.193 4.350 0.000 0.000 0.192 442 E C 1.749 178.287 176.600 -0.103 0.000 0.991 442 E CA 1.313 57.668 56.400 -0.074 0.000 0.799 442 E CB -0.055 29.606 29.700 -0.066 0.000 0.748 442 E HN 0.126 nan 8.360 nan 0.000 0.449 443 I N -0.115 120.364 120.570 -0.152 0.000 2.233 443 I HA -0.144 4.026 4.170 0.000 0.000 0.243 443 I C 2.245 178.243 176.117 -0.199 0.000 1.093 443 I CA 0.812 61.992 61.300 -0.199 0.000 1.380 443 I CB -0.838 36.975 38.000 -0.312 0.000 1.067 443 I HN 0.078 nan 8.210 nan 0.000 0.413 444 V N -0.598 119.186 119.914 -0.217 0.000 2.672 444 V HA -0.100 4.020 4.120 0.000 0.000 0.242 444 V C 2.480 178.538 176.094 -0.060 0.000 1.059 444 V CA 0.871 63.071 62.300 -0.167 0.000 1.081 444 V CB 0.184 31.869 31.823 -0.230 0.000 0.752 444 V HN 0.382 nan 8.190 nan 0.000 0.472 445 C N -0.240 119.027 119.300 -0.055 0.000 2.505 445 C HA 0.081 4.541 4.460 0.000 0.000 0.279 445 C C 2.478 177.457 174.990 -0.018 0.000 1.316 445 C CA 0.310 59.329 59.018 0.002 0.000 1.720 445 C CB -0.436 27.298 27.740 -0.011 0.000 2.050 445 C HN 0.414 nan 8.230 nan 0.000 0.493 446 I N 1.033 121.574 120.570 -0.047 0.000 2.522 446 I HA -0.003 4.167 4.170 0.000 0.000 0.240 446 I C 2.217 178.295 176.117 -0.066 0.000 1.078 446 I CA 1.417 62.684 61.300 -0.054 0.000 1.422 446 I CB -1.457 36.513 38.000 -0.049 0.000 1.188 446 I HN 0.288 nan 8.210 nan 0.000 0.442 447 K N 1.422 121.781 120.400 -0.070 0.000 2.439 447 K HA -0.031 4.289 4.320 0.000 0.000 0.197 447 K C 0.086 176.643 176.600 -0.072 0.000 1.041 447 K CA 0.071 56.316 56.287 -0.071 0.000 0.970 447 K CB -0.025 32.431 32.500 -0.073 0.000 0.773 447 K HN 0.304 nan 8.250 nan 0.000 0.479 448 K N 1.202 121.560 120.400 -0.070 0.000 3.078 448 K HA -0.192 4.128 4.320 0.000 0.000 0.261 448 K C -0.254 176.316 176.600 -0.049 0.000 0.947 448 K CA 0.411 56.670 56.287 -0.047 0.000 0.702 448 K CB -2.009 30.451 32.500 -0.067 0.000 1.318 448 K HN 0.226 nan 8.250 nan 0.000 0.473 449 L N 0.522 121.702 121.223 -0.072 0.000 2.466 449 L HA 0.312 4.652 4.340 0.000 0.000 0.257 449 L C 1.033 177.857 176.870 -0.077 0.000 1.189 449 L CA -0.374 54.419 54.840 -0.078 0.000 0.813 449 L CB 0.427 42.439 42.059 -0.079 0.000 1.118 449 L HN 0.130 nan 8.230 nan 0.000 0.471 450 R N 0.364 120.753 120.500 -0.185 0.000 2.799 450 R HA 0.465 4.805 4.340 0.000 0.000 0.270 450 R C -2.626 173.291 176.300 -0.638 0.000 1.010 450 R CA -2.197 53.598 56.100 -0.508 0.000 0.916 450 R CB 1.121 30.948 30.300 -0.788 0.000 1.228 450 R HN 0.243 nan 8.270 nan 0.000 0.469 451 P HA -0.009 nan 4.420 nan 0.000 0.266 451 P C -0.149 176.866 177.300 -0.476 0.000 1.195 451 P CA 0.137 62.590 63.100 -1.080 0.000 0.768 451 P CB 0.505 30.945 31.700 -2.099 0.000 0.838 452 S N 2.459 118.056 115.700 -0.170 0.000 2.616 452 S HA 0.475 4.946 4.470 0.000 0.000 0.277 452 S C -0.518 174.260 174.600 0.298 0.000 1.234 452 S CA -0.712 57.459 58.200 -0.049 0.000 1.028 452 S CB 0.284 63.454 63.200 -0.049 0.000 0.988 452 S HN 0.252 nan 8.310 nan 0.000 0.522 453 F N 1.908 121.862 119.950 0.007 0.000 2.405 453 F HA 0.364 4.892 4.527 0.000 0.000 0.355 453 F C -1.942 173.592 175.800 -0.444 0.000 1.121 453 F CA -2.518 55.279 58.000 -0.339 0.000 1.112 453 F CB 0.937 39.906 39.000 -0.051 0.000 1.126 453 F HN 0.379 nan 8.300 nan 0.000 0.481 454 P HA -0.023 nan 4.420 nan 0.000 0.265 454 P C 0.196 177.348 177.300 -0.245 0.000 1.187 454 P CA 0.078 62.926 63.100 -0.420 0.000 0.766 454 P CB 0.628 31.982 31.700 -0.578 0.000 0.820 455 N N 2.951 121.603 118.700 -0.081 0.000 2.104 455 N HA -0.193 4.548 4.740 0.000 0.000 0.190 455 N C 1.611 177.157 175.510 0.059 0.000 1.024 455 N CA 1.449 54.506 53.050 0.011 0.000 0.853 455 N CB -0.488 38.006 38.487 0.012 0.000 1.008 455 N HN 0.553 nan 8.380 nan 0.000 0.424 456 R N -0.106 120.422 120.500 0.047 0.000 2.211 456 R HA -0.108 4.232 4.340 0.000 0.000 0.240 456 R C 1.558 178.000 176.300 0.236 0.000 1.144 456 R CA 1.103 57.270 56.100 0.111 0.000 0.992 456 R CB -0.798 29.559 30.300 0.096 0.000 0.869 456 R HN 0.200 nan 8.270 nan 0.000 0.462 457 W N 1.871 123.171 121.300 -0.001 0.000 2.350 457 W HA -0.086 4.574 4.660 0.000 0.000 0.289 457 W C 2.335 178.847 176.519 -0.011 0.000 1.215 457 W CA 1.277 58.605 57.345 -0.028 0.000 1.236 457 W CB -0.980 28.446 29.460 -0.056 0.000 1.130 457 W HN 0.361 nan 8.180 nan 0.000 0.541 458 S N -1.513 114.331 115.700 0.240 0.000 2.555 458 S HA -0.031 4.439 4.470 0.000 0.000 0.230 458 S C 1.391 176.050 174.600 0.097 0.000 0.978 458 S CA 0.938 59.230 58.200 0.154 0.000 0.934 458 S CB -0.471 62.813 63.200 0.140 0.000 0.766 458 S HN 0.054 nan 8.310 nan 0.000 0.533 459 S N 1.204 116.959 115.700 0.093 0.000 2.605 459 S HA 0.239 4.709 4.470 0.000 0.000 0.217 459 S C -0.213 174.408 174.600 0.035 0.000 0.958 459 S CA -0.286 57.948 58.200 0.057 0.000 0.919 459 S CB -0.158 63.074 63.200 0.054 0.000 0.780 459 S HN 0.709 nan 8.310 nan 0.000 0.507 460 D N 0.291 120.707 120.400 0.027 0.000 2.788 460 D HA 0.318 4.958 4.640 0.000 0.000 0.247 460 D C 0.576 176.853 176.300 -0.038 0.000 1.236 460 D CA -0.325 53.666 54.000 -0.015 0.000 0.898 460 D CB 1.330 42.109 40.800 -0.035 0.000 1.401 460 D HN -0.178 nan 8.370 nan 0.000 0.549 461 E N 2.343 122.520 120.200 -0.039 0.000 2.077 461 E HA -0.173 4.177 4.350 0.000 0.000 0.193 461 E C 1.588 178.139 176.600 -0.082 0.000 0.989 461 E CA 1.398 57.771 56.400 -0.045 0.000 0.800 461 E CB -0.359 29.320 29.700 -0.035 0.000 0.746 461 E HN 0.567 nan 8.360 nan 0.000 0.452 462 C N -0.300 118.937 119.300 -0.104 0.000 2.432 462 C HA -0.027 4.433 4.460 0.000 0.000 0.277 462 C C 2.565 177.417 174.990 -0.230 0.000 1.249 462 C CA 0.857 59.788 59.018 -0.145 0.000 1.725 462 C CB -1.224 26.433 27.740 -0.138 0.000 2.028 462 C HN 0.541 nan 8.230 nan 0.000 0.477 463 L N 0.212 121.263 121.223 -0.287 0.000 2.141 463 L HA -0.074 4.266 4.340 0.000 0.000 0.209 463 L C 2.955 179.584 176.870 -0.402 0.000 1.094 463 L CA 1.282 55.810 54.840 -0.521 0.000 0.763 463 L CB -0.664 41.002 42.059 -0.654 0.000 0.908 463 L HN 0.347 nan 8.230 nan 0.000 0.437 464 R N -0.153 120.244 120.500 -0.171 0.000 2.083 464 R HA -0.216 4.124 4.340 0.000 0.000 0.237 464 R C 2.333 178.566 176.300 -0.112 0.000 1.137 464 R CA 1.689 57.746 56.100 -0.072 0.000 0.951 464 R CB -0.349 29.944 30.300 -0.011 0.000 0.851 464 R HN 0.458 nan 8.270 nan 0.000 0.434 465 Q N -0.459 119.264 119.800 -0.128 0.000 2.124 465 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 465 Q C 2.173 178.070 176.000 -0.171 0.000 0.977 465 Q CA 1.178 56.910 55.803 -0.117 0.000 0.850 465 Q CB 0.028 28.707 28.738 -0.098 0.000 0.901 465 Q HN 0.283 nan 8.270 nan 0.000 0.429 466 M N -0.518 118.918 119.600 -0.273 0.000 2.117 466 M HA -0.081 4.399 4.480 0.000 0.000 0.262 466 M C 2.265 178.337 176.300 -0.381 0.000 1.065 466 M CA 1.558 56.653 55.300 -0.342 0.000 1.114 466 M CB -1.353 30.942 32.600 -0.509 0.000 1.361 466 M HN 0.329 nan 8.290 nan 0.000 0.408 467 G N 0.359 108.882 108.800 -0.462 0.000 2.440 467 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 467 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 467 G C 1.721 176.515 174.900 -0.178 0.000 1.154 467 G CA 1.346 46.122 45.100 -0.541 0.000 0.767 467 G HN 0.505 nan 8.290 nan 0.000 0.552 468 K N -0.364 119.987 120.400 -0.082 0.000 2.097 468 K HA 0.011 4.331 4.320 0.000 0.000 0.205 468 K C 2.399 178.954 176.600 -0.074 0.000 1.050 468 K CA 0.904 57.185 56.287 -0.010 0.000 0.938 468 K CB -0.244 32.254 32.500 -0.003 0.000 0.718 468 K HN 0.232 nan 8.250 nan 0.000 0.442 469 L N 1.468 122.620 121.223 -0.118 0.000 2.017 469 L HA -0.127 4.213 4.340 0.000 0.000 0.208 469 L C 2.240 178.987 176.870 -0.205 0.000 1.073 469 L CA 1.697 56.467 54.840 -0.116 0.000 0.745 469 L CB -0.379 41.623 42.059 -0.095 0.000 0.894 469 L HN 0.284 nan 8.230 nan 0.000 0.432 470 M N -1.584 117.815 119.600 -0.335 0.000 2.065 470 M HA -0.252 4.228 4.480 0.000 0.000 0.259 470 M C 2.073 177.682 176.300 -1.152 0.000 1.069 470 M CA 2.509 57.387 55.300 -0.704 0.000 1.110 470 M CB -0.809 31.314 32.600 -0.795 0.000 1.328 470 M HN 0.240 nan 8.290 nan 0.000 0.405 471 T N 0.080 114.195 114.554 -0.732 0.000 2.699 471 T HA -0.181 4.169 4.350 0.000 0.000 0.268 471 T C 1.536 176.058 174.700 -0.296 0.000 1.036 471 T CA 1.592 63.380 62.100 -0.520 0.000 1.147 471 T CB -0.341 68.555 68.868 0.046 0.000 0.862 471 T HN 0.483 nan 8.240 nan 0.000 0.446 472 E N -0.374 119.722 120.200 -0.174 0.000 2.358 472 E HA -0.005 4.345 4.350 0.000 0.000 0.195 472 E C 2.191 178.789 176.600 -0.003 0.000 1.010 472 E CA 0.315 56.693 56.400 -0.036 0.000 0.856 472 E CB -0.098 29.596 29.700 -0.010 0.000 0.795 472 E HN 0.468 nan 8.360 nan 0.000 0.504 473 C N 0.501 119.758 119.300 -0.070 0.000 2.475 473 C HA -0.054 4.406 4.460 0.000 0.000 0.279 473 C C 1.676 176.797 174.990 0.219 0.000 1.322 473 C CA 0.099 59.155 59.018 0.064 0.000 1.734 473 C CB -0.866 26.907 27.740 0.055 0.000 2.005 473 C HN 0.714 nan 8.230 nan 0.000 0.495 474 W N 1.663 123.055 121.300 0.153 0.000 3.067 474 W HA 0.715 5.375 4.660 0.000 0.000 0.417 474 W C 0.327 177.018 176.519 0.286 0.000 1.029 474 W CA -1.605 55.867 57.345 0.212 0.000 1.992 474 W CB -1.445 27.992 29.460 -0.038 0.000 1.122 474 W HN 0.119 nan 8.180 nan 0.000 0.681 475 A N 1.193 124.301 122.820 0.480 0.000 2.520 475 A HA -0.005 4.315 4.320 0.000 0.000 0.235 475 A C 1.450 179.231 177.584 0.327 0.000 1.065 475 A CA 0.822 53.082 52.037 0.372 0.000 0.764 475 A CB -0.012 19.128 19.000 0.233 0.000 1.002 475 A HN 0.612 nan 8.150 nan 0.000 0.502 476 H N 1.733 120.918 119.070 0.192 0.000 2.352 476 H HA -0.129 4.428 4.556 0.000 0.000 0.299 476 H C 0.939 176.310 175.328 0.071 0.000 1.097 476 H CA 2.094 58.206 56.048 0.106 0.000 1.311 476 H CB 0.084 29.885 29.762 0.064 0.000 1.377 476 H HN 0.691 nan 8.280 nan 0.000 0.504 477 N N 0.530 119.305 118.700 0.125 0.000 2.401 477 N HA 0.035 4.775 4.740 0.000 0.000 0.255 477 N C -1.992 173.536 175.510 0.030 0.000 1.110 477 N CA -2.074 51.009 53.050 0.054 0.000 0.949 477 N CB 1.146 39.700 38.487 0.111 0.000 1.110 477 N HN 0.100 nan 8.380 nan 0.000 0.490 478 P HA -0.158 nan 4.420 nan 0.000 0.216 478 P C 0.696 178.008 177.300 0.020 0.000 1.154 478 P CA 1.565 64.662 63.100 -0.005 0.000 0.865 478 P CB 0.143 31.813 31.700 -0.050 0.000 0.789 479 A N -0.968 121.862 122.820 0.016 0.000 2.067 479 A HA -0.115 4.205 4.320 0.000 0.000 0.219 479 A C 2.166 179.771 177.584 0.035 0.000 1.158 479 A CA 1.768 53.816 52.037 0.019 0.000 0.661 479 A CB -1.225 17.785 19.000 0.017 0.000 0.801 479 A HN 0.165 nan 8.150 nan 0.000 0.452 480 S N -0.449 115.283 115.700 0.053 0.000 2.496 480 S HA 0.078 4.548 4.470 0.000 0.000 0.224 480 S C 0.910 175.555 174.600 0.075 0.000 0.996 480 S CA -0.171 58.069 58.200 0.066 0.000 0.927 480 S CB -0.015 63.235 63.200 0.084 0.000 0.774 480 S HN 0.573 nan 8.310 nan 0.000 0.524 481 R N 1.292 121.843 120.500 0.085 0.000 2.643 481 R HA 0.253 4.593 4.340 0.000 0.000 0.270 481 R C -0.133 176.212 176.300 0.076 0.000 1.061 481 R CA -0.069 56.092 56.100 0.102 0.000 1.107 481 R CB 0.235 30.615 30.300 0.133 0.000 0.999 481 R HN 0.251 nan 8.270 nan 0.000 0.460 482 L N 1.664 122.932 121.223 0.075 0.000 2.467 482 L HA 0.056 4.396 4.340 0.000 0.000 0.270 482 L C 1.198 178.109 176.870 0.067 0.000 1.205 482 L CA -0.006 54.871 54.840 0.061 0.000 0.828 482 L CB 0.282 42.374 42.059 0.055 0.000 1.101 482 L HN 0.755 nan 8.230 nan 0.000 0.479 483 T N -1.136 113.449 114.554 0.052 0.000 2.849 483 T HA 0.366 4.716 4.350 0.000 0.000 0.284 483 T C 1.061 175.790 174.700 0.048 0.000 1.004 483 T CA -0.250 61.882 62.100 0.054 0.000 1.021 483 T CB 1.581 70.473 68.868 0.040 0.000 1.013 483 T HN 0.646 nan 8.240 nan 0.000 0.527 484 A N 1.050 123.904 122.820 0.056 0.000 1.902 484 A HA 0.011 4.331 4.320 0.000 0.000 0.217 484 A C 2.132 179.687 177.584 -0.048 0.000 1.181 484 A CA 1.476 53.487 52.037 -0.044 0.000 0.623 484 A CB -1.012 17.930 19.000 -0.096 0.000 0.818 484 A HN 0.826 nan 8.150 nan 0.000 0.443 485 L N -0.226 120.995 121.223 -0.004 0.000 2.012 485 L HA -0.140 4.200 4.340 0.000 0.000 0.210 485 L C 2.389 179.270 176.870 0.019 0.000 1.073 485 L CA 2.529 57.371 54.840 0.003 0.000 0.748 485 L CB -0.706 41.364 42.059 0.019 0.000 0.891 485 L HN 0.402 nan 8.230 nan 0.000 0.431 486 R N -0.666 119.849 120.500 0.025 0.000 2.083 486 R HA -0.131 4.209 4.340 0.000 0.000 0.237 486 R C 2.066 178.389 176.300 0.039 0.000 1.137 486 R CA 2.220 58.339 56.100 0.032 0.000 0.951 486 R CB -1.070 29.250 30.300 0.032 0.000 0.851 486 R HN 0.328 nan 8.270 nan 0.000 0.434 487 V N 1.158 121.094 119.914 0.037 0.000 2.295 487 V HA -0.240 3.880 4.120 0.000 0.000 0.246 487 V C 2.430 178.569 176.094 0.075 0.000 1.049 487 V CA 2.204 64.539 62.300 0.058 0.000 1.024 487 V CB -0.612 31.256 31.823 0.074 0.000 0.648 487 V HN 0.425 nan 8.190 nan 0.000 0.447 488 K N 0.363 120.786 120.400 0.039 0.000 2.001 488 K HA -0.258 4.062 4.320 0.000 0.000 0.214 488 K C 2.287 179.003 176.600 0.193 0.000 1.050 488 K CA 1.938 58.274 56.287 0.081 0.000 0.934 488 K CB -0.195 32.290 32.500 -0.025 0.000 0.718 488 K HN 0.377 nan 8.250 nan 0.000 0.443 489 K N -0.290 120.181 120.400 0.117 0.000 2.063 489 K HA -0.117 4.203 4.320 0.000 0.000 0.208 489 K C 2.156 178.801 176.600 0.074 0.000 1.048 489 K CA 1.955 58.302 56.287 0.100 0.000 0.928 489 K CB -0.190 32.346 32.500 0.061 0.000 0.713 489 K HN 0.281 nan 8.250 nan 0.000 0.442 490 T N 2.093 116.685 114.554 0.064 0.000 2.708 490 T HA -0.108 4.242 4.350 0.000 0.000 0.266 490 T C 1.915 176.637 174.700 0.037 0.000 1.037 490 T CA 1.099 63.222 62.100 0.038 0.000 1.146 490 T CB -0.224 68.662 68.868 0.030 0.000 0.865 490 T HN 0.110 nan 8.240 nan 0.000 0.435 491 L N 0.766 122.039 121.223 0.083 0.000 2.131 491 L HA -0.088 4.252 4.340 0.000 0.000 0.210 491 L C 3.000 179.868 176.870 -0.002 0.000 1.092 491 L CA 1.071 55.961 54.840 0.084 0.000 0.759 491 L CB -0.662 41.523 42.059 0.209 0.000 0.903 491 L HN 0.249 nan 8.230 nan 0.000 0.435 492 A N 0.123 122.944 122.820 0.002 0.000 1.877 492 A HA -0.252 4.068 4.320 0.000 0.000 0.216 492 A C 2.392 179.904 177.584 -0.120 0.000 1.186 492 A CA 1.909 53.835 52.037 -0.186 0.000 0.620 492 A CB -0.427 18.524 19.000 -0.080 0.000 0.822 492 A HN 0.308 nan 8.150 nan 0.000 0.443 493 K N -0.853 119.516 120.400 -0.051 0.000 2.103 493 K HA -0.126 4.195 4.320 0.000 0.000 0.207 493 K C 2.045 178.612 176.600 -0.055 0.000 1.048 493 K CA 1.771 58.031 56.287 -0.044 0.000 0.930 493 K CB -0.254 32.234 32.500 -0.020 0.000 0.716 493 K HN 0.533 nan 8.250 nan 0.000 0.444 494 M N -0.195 119.371 119.600 -0.056 0.000 2.132 494 M HA -0.150 4.330 4.480 0.000 0.000 0.263 494 M C 2.235 178.487 176.300 -0.080 0.000 1.065 494 M CA 1.445 56.706 55.300 -0.064 0.000 1.122 494 M CB -0.101 32.462 32.600 -0.063 0.000 1.365 494 M HN 0.061 nan 8.290 nan 0.000 0.411 495 S N 0.333 115.969 115.700 -0.107 0.000 2.353 495 S HA -0.161 4.309 4.470 0.000 0.000 0.222 495 S C 1.974 176.510 174.600 -0.106 0.000 1.035 495 S CA 1.970 60.094 58.200 -0.127 0.000 1.025 495 S CB -0.499 62.574 63.200 -0.211 0.000 0.902 495 S HN 0.677 nan 8.310 nan 0.000 0.440 496 E N 0.837 120.974 120.200 -0.106 0.000 2.418 496 E HA 0.066 4.417 4.350 0.000 0.000 0.197 496 E C 1.629 178.193 176.600 -0.060 0.000 1.026 496 E CA 0.943 57.295 56.400 -0.080 0.000 0.862 496 E CB -0.677 28.977 29.700 -0.076 0.000 0.799 496 E HN 0.502 nan 8.360 nan 0.000 0.518 497 S N -0.633 115.031 115.700 -0.059 0.000 2.650 497 S HA 0.066 4.536 4.470 0.000 0.000 0.219 497 S C 1.320 175.892 174.600 -0.046 0.000 0.960 497 S CA 0.460 58.632 58.200 -0.047 0.000 0.925 497 S CB -0.266 62.907 63.200 -0.045 0.000 0.775 497 S HN 0.568 nan 8.310 nan 0.000 0.525 498 Q N 0.010 119.779 119.800 -0.052 0.000 2.028 498 Q HA 0.185 4.526 4.340 0.000 0.000 0.207 498 Q C -0.958 175.015 176.000 -0.046 0.000 0.776 498 Q CA -0.116 55.658 55.803 -0.048 0.000 1.015 498 Q CB 0.940 29.646 28.738 -0.054 0.000 1.215 498 Q HN 0.300 nan 8.270 nan 0.000 0.445 499 D N 0.715 121.087 120.400 -0.047 0.000 2.907 499 D HA -0.162 4.478 4.640 0.000 0.000 0.226 499 D C -0.606 175.666 176.300 -0.048 0.000 1.141 499 D CA 0.928 54.902 54.000 -0.044 0.000 0.779 499 D CB -1.074 39.706 40.800 -0.034 0.000 1.095 499 D HN 0.400 nan 8.370 nan 0.000 0.430 500 I N -0.469 120.065 120.570 -0.060 0.000 2.359 500 I HA 0.360 4.531 4.170 0.000 0.000 0.294 500 I C 1.067 177.136 176.117 -0.081 0.000 0.987 500 I CA -0.705 60.556 61.300 -0.065 0.000 1.225 500 I CB 1.285 39.242 38.000 -0.072 0.000 1.366 500 I HN -0.072 nan 8.210 nan 0.000 0.466 501 K N 6.445 126.805 120.400 -0.068 0.000 2.267 501 K HA 0.583 4.903 4.320 0.000 0.000 0.282 501 K C -0.312 176.236 176.600 -0.087 0.000 1.078 501 K CA -0.395 55.848 56.287 -0.072 0.000 0.903 501 K CB 0.313 32.786 32.500 -0.046 0.000 1.111 501 K HN 0.555 nan 8.250 nan 0.000 0.475 502 L N 0.000 121.133 121.223 -0.150 0.000 2.949 502 L HA 0.000 4.340 4.340 0.000 0.000 0.249 502 L CA 0.000 54.721 54.840 -0.199 0.000 0.813 502 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 502 L HN 0.000 nan 8.230 nan 0.000 0.502