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 3k5v_1_B DATA FIRST_RESID 244 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK DATA SEQUENCE XXXMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMTGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQESSISD EVEKEL 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 244 M HA 0.000 nan 4.480 nan 0.000 0.227 244 M C 0.000 176.455 176.300 0.259 0.000 1.140 244 M CA 0.000 55.401 55.300 0.168 0.000 0.988 244 M CB 0.000 32.678 32.600 0.130 0.000 1.302 245 D N 3.037 123.555 120.400 0.196 0.000 2.225 245 D HA 0.315 4.955 4.640 -0.000 0.000 0.248 245 D C -1.684 174.618 176.300 0.004 0.000 1.096 245 D CA -1.368 52.688 54.000 0.093 0.000 0.863 245 D CB 1.436 42.261 40.800 0.042 0.000 1.156 245 D HN 0.201 nan 8.370 nan 0.000 0.450 246 P HA -0.185 nan 4.420 nan 0.000 0.216 246 P C 1.300 178.399 177.300 -0.335 0.000 1.150 246 P CA 1.298 63.998 63.100 -0.667 0.000 0.843 246 P CB 0.202 31.626 31.700 -0.460 0.000 0.787 247 S N -1.760 113.848 115.700 -0.153 0.000 2.423 247 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 247 S C 1.301 175.884 174.600 -0.029 0.000 1.014 247 S CA 0.355 58.508 58.200 -0.079 0.000 0.965 247 S CB -1.196 61.976 63.200 -0.048 0.000 0.785 247 S HN 0.124 nan 8.310 nan 0.000 0.495 248 S N 2.907 118.612 115.700 0.008 0.000 2.560 248 S HA 0.229 4.699 4.470 -0.000 0.000 0.284 248 S C -1.799 172.847 174.600 0.076 0.000 1.327 248 S CA -1.121 57.111 58.200 0.053 0.000 1.055 248 S CB 0.678 63.930 63.200 0.088 0.000 0.868 248 S HN 0.188 nan 8.310 nan 0.000 0.506 249 P HA 0.048 nan 4.420 nan 0.000 0.241 249 P C 0.478 177.826 177.300 0.079 0.000 1.191 249 P CA 0.352 63.490 63.100 0.063 0.000 0.771 249 P CB -0.103 31.622 31.700 0.041 0.000 0.929 250 N N -1.203 117.550 118.700 0.089 0.000 2.230 250 N HA -0.083 4.657 4.740 -0.000 0.000 0.202 250 N C 0.073 175.643 175.510 0.099 0.000 1.119 250 N CA -0.564 52.533 53.050 0.078 0.000 0.851 250 N CB -0.926 37.592 38.487 0.052 0.000 0.990 250 N HN 0.074 nan 8.380 nan 0.000 0.497 251 Y N 2.029 122.339 120.300 0.017 0.000 2.811 251 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 251 Y C -0.424 175.492 175.900 0.026 0.000 1.247 251 Y CA 0.409 58.519 58.100 0.016 0.000 1.526 251 Y CB 0.348 38.812 38.460 0.006 0.000 1.284 251 Y HN 0.049 nan 8.280 nan 0.000 0.586 252 D N 5.295 125.303 120.400 -0.653 0.000 2.542 252 D HA 0.142 4.782 4.640 -0.000 0.000 0.252 252 D C 0.252 176.081 176.300 -0.785 0.000 1.222 252 D CA -0.675 53.036 54.000 -0.481 0.000 0.895 252 D CB 1.148 41.855 40.800 -0.155 0.000 1.207 252 D HN 0.702 nan 8.370 nan 0.000 0.558 253 K N 2.036 122.020 120.400 -0.693 0.000 2.209 253 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 253 K C 1.050 177.414 176.600 -0.393 0.000 1.048 253 K CA 0.839 56.800 56.287 -0.545 0.000 0.940 253 K CB -0.092 32.184 32.500 -0.373 0.000 0.729 253 K HN 0.385 nan 8.250 nan 0.000 0.451 254 W N 2.247 123.449 121.300 -0.163 0.000 2.584 254 W HA 0.084 4.744 4.660 -0.000 0.000 0.264 254 W C 0.360 176.812 176.519 -0.111 0.000 1.264 254 W CA -0.392 56.887 57.345 -0.110 0.000 1.306 254 W CB 0.193 29.588 29.460 -0.108 0.000 1.110 254 W HN -0.082 nan 8.180 nan 0.000 0.606 255 E N 1.231 121.457 120.200 0.043 0.000 2.415 255 E HA 0.073 4.423 4.350 -0.000 0.000 0.260 255 E C -0.028 176.582 176.600 0.015 0.000 1.016 255 E CA 0.722 57.123 56.400 0.001 0.000 0.924 255 E CB 0.447 30.112 29.700 -0.059 0.000 0.961 255 E HN 0.149 nan 8.360 nan 0.000 0.459 256 M N 1.449 121.067 119.600 0.030 0.000 2.644 256 M HA 0.210 4.690 4.480 -0.000 0.000 0.316 256 M C 0.229 176.551 176.300 0.037 0.000 1.200 256 M CA -0.730 54.605 55.300 0.057 0.000 0.944 256 M CB 1.869 34.492 32.600 0.039 0.000 1.691 256 M HN 0.291 nan 8.290 nan 0.000 0.471 257 E N 1.369 121.614 120.200 0.075 0.000 2.180 257 E HA 0.091 4.440 4.350 -0.000 0.000 0.283 257 E C 0.780 177.398 176.600 0.031 0.000 1.061 257 E CA -0.026 56.403 56.400 0.049 0.000 0.861 257 E CB 0.812 30.559 29.700 0.079 0.000 1.056 257 E HN 0.534 nan 8.360 nan 0.000 0.407 258 R N 2.283 122.749 120.500 -0.056 0.000 2.133 258 R HA -0.179 4.160 4.340 -0.000 0.000 0.247 258 R C 1.426 177.729 176.300 0.005 0.000 1.151 258 R CA 2.375 58.399 56.100 -0.127 0.000 0.971 258 R CB -0.127 30.025 30.300 -0.246 0.000 0.866 258 R HN 0.590 nan 8.270 nan 0.000 0.447 259 T N 0.217 114.786 114.554 0.025 0.000 2.929 259 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 259 T C 1.263 176.025 174.700 0.104 0.000 1.085 259 T CA 1.187 63.320 62.100 0.055 0.000 1.125 259 T CB -0.244 68.649 68.868 0.042 0.000 0.874 259 T HN 0.268 nan 8.240 nan 0.000 0.494 260 D N 0.411 120.900 120.400 0.149 0.000 2.264 260 D HA -0.018 4.621 4.640 -0.000 0.000 0.208 260 D C 0.271 176.745 176.300 0.290 0.000 0.966 260 D CA 0.510 54.658 54.000 0.246 0.000 0.864 260 D CB 0.055 41.075 40.800 0.367 0.000 0.933 260 D HN 0.247 nan 8.370 nan 0.000 0.499 261 I N 1.694 122.397 120.570 0.221 0.000 2.312 261 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 261 I C 0.068 176.277 176.117 0.153 0.000 1.008 261 I CA -0.170 61.251 61.300 0.203 0.000 1.226 261 I CB 1.156 39.278 38.000 0.202 0.000 1.371 261 I HN -0.335 nan 8.210 nan 0.000 0.468 262 T N 7.459 122.087 114.554 0.124 0.000 2.737 262 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 262 T C 0.559 175.287 174.700 0.046 0.000 0.922 262 T CA -0.409 61.738 62.100 0.078 0.000 1.079 262 T CB 0.342 69.251 68.868 0.067 0.000 0.892 262 T HN 0.245 nan 8.240 nan 0.000 0.514 263 M N 4.335 123.945 119.600 0.016 0.000 2.105 263 M HA 0.318 4.798 4.480 -0.000 0.000 0.350 263 M C 0.632 176.907 176.300 -0.042 0.000 1.308 263 M CA -0.097 55.172 55.300 -0.051 0.000 1.108 263 M CB 0.808 33.328 32.600 -0.134 0.000 1.622 263 M HN 0.575 nan 8.290 nan 0.000 0.468 264 K N 1.650 122.050 120.400 0.000 0.000 3.861 264 K HA 0.409 4.729 4.320 -0.000 0.000 0.225 264 K C 0.219 176.872 176.600 0.088 0.000 1.097 264 K CA -0.602 55.727 56.287 0.070 0.000 1.792 264 K CB 0.459 33.010 32.500 0.085 0.000 2.642 264 K HN 0.541 nan 8.250 nan 0.000 0.702 265 H N 0.848 120.020 119.070 0.169 0.000 2.812 265 H HA 0.263 4.819 4.556 -0.000 0.000 0.355 265 H C -0.608 174.815 175.328 0.157 0.000 1.207 265 H CA -0.702 55.496 56.048 0.251 0.000 1.217 265 H CB 1.521 31.363 29.762 0.133 0.000 1.874 265 H HN 0.181 nan 8.280 nan 0.000 0.581 266 K N 1.538 121.982 120.400 0.073 0.000 2.524 266 K HA 0.037 4.357 4.320 -0.000 0.000 0.279 266 K C -0.135 176.439 176.600 -0.044 0.000 0.993 266 K CA 0.149 56.267 56.287 -0.282 0.000 1.030 266 K CB 0.368 32.687 32.500 -0.302 0.000 0.891 266 K HN 0.230 nan 8.250 nan 0.000 0.488 267 L N 1.596 122.799 121.223 -0.033 0.000 2.331 267 L HA 0.133 4.472 4.340 -0.000 0.000 0.278 267 L C 1.294 178.252 176.870 0.146 0.000 1.106 267 L CA 0.122 55.020 54.840 0.098 0.000 0.824 267 L CB 0.740 42.843 42.059 0.073 0.000 1.142 267 L HN 1.008 nan 8.230 nan 0.000 0.443 268 G N 2.317 111.185 108.800 0.114 0.000 2.249 268 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.273 268 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.273 268 G C 0.993 175.869 174.900 -0.041 0.000 1.036 268 G CA 0.596 45.710 45.100 0.023 0.000 0.824 268 G HN 1.346 nan 8.290 nan 0.000 0.504 269 G N -1.518 107.273 108.800 -0.015 0.000 2.238 269 G HA2 0.163 4.123 3.960 -0.000 0.000 0.270 269 G HA3 0.163 4.123 3.960 -0.000 0.000 0.270 269 G C 1.814 176.684 174.900 -0.051 0.000 0.977 269 G CA 1.355 46.439 45.100 -0.027 0.000 0.639 269 G HN 2.683 nan 8.290 nan 0.000 0.544 270 G N -1.378 107.373 108.800 -0.083 0.000 2.507 270 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.205 270 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.205 270 G C 0.644 175.464 174.900 -0.134 0.000 0.996 270 G CA 1.047 46.089 45.100 -0.095 0.000 0.776 270 G HN 0.852 nan 8.290 nan 0.000 0.532 271 Q N -0.607 119.058 119.800 -0.225 0.000 2.226 271 Q HA -0.013 4.326 4.340 -0.000 0.000 0.204 271 Q C 1.294 176.980 176.000 -0.523 0.000 0.975 271 Q CA 1.243 56.803 55.803 -0.403 0.000 0.866 271 Q CB -0.041 28.343 28.738 -0.591 0.000 0.915 271 Q HN 0.741 nan 8.270 nan 0.000 0.440 272 Y N -1.085 119.121 120.300 -0.157 0.000 2.507 272 Y HA 0.267 4.816 4.550 -0.000 0.000 0.254 272 Y C 1.230 177.060 175.900 -0.117 0.000 1.171 272 Y CA -0.141 57.848 58.100 -0.185 0.000 1.238 272 Y CB 0.871 39.144 38.460 -0.312 0.000 1.148 272 Y HN 0.262 nan 8.280 nan 0.000 0.525 273 G N 0.891 109.686 108.800 -0.009 0.000 2.528 273 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.262 273 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.262 273 G C -0.051 174.819 174.900 -0.049 0.000 1.200 273 G CA -0.287 44.806 45.100 -0.011 0.000 0.951 273 G HN 0.213 nan 8.290 nan 0.000 0.566 274 E N 0.935 121.138 120.200 0.005 0.000 2.346 274 E HA 0.377 4.727 4.350 -0.000 0.000 0.317 274 E C -0.090 176.533 176.600 0.039 0.000 1.404 274 E CA 0.200 56.618 56.400 0.030 0.000 1.534 274 E CB 0.206 30.009 29.700 0.172 0.000 1.309 274 E HN 0.445 nan 8.360 nan 0.000 0.499 275 V N 2.318 122.133 119.914 -0.165 0.000 2.444 275 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 275 V C -0.734 175.215 176.094 -0.242 0.000 1.022 275 V CA -0.801 61.447 62.300 -0.087 0.000 0.850 275 V CB 0.730 32.502 31.823 -0.084 0.000 0.992 275 V HN 0.240 nan 8.190 nan 0.000 0.426 276 Y N 1.231 121.497 120.300 -0.056 0.000 2.509 276 Y HA 0.458 5.008 4.550 -0.000 0.000 0.341 276 Y C 0.471 176.355 175.900 -0.026 0.000 1.038 276 Y CA -1.044 57.028 58.100 -0.047 0.000 1.089 276 Y CB 1.373 39.764 38.460 -0.114 0.000 1.241 276 Y HN 0.592 nan 8.280 nan 0.000 0.468 277 E N 0.928 121.222 120.200 0.156 0.000 2.344 277 E HA 0.409 4.759 4.350 -0.000 0.000 0.270 277 E C -0.293 176.331 176.600 0.038 0.000 1.021 277 E CA -0.081 56.363 56.400 0.074 0.000 0.887 277 E CB 0.558 30.266 29.700 0.013 0.000 0.997 277 E HN 0.889 nan 8.360 nan 0.000 0.429 278 G N 1.798 110.598 108.800 0.000 0.000 2.600 278 G HA2 0.540 4.500 3.960 -0.000 0.000 0.303 278 G HA3 0.540 4.500 3.960 -0.000 0.000 0.303 278 G C -1.286 173.621 174.900 0.012 0.000 1.253 278 G CA -0.526 44.576 45.100 0.003 0.000 0.974 278 G HN 0.411 nan 8.290 nan 0.000 0.483 279 V N 0.364 120.316 119.914 0.064 0.000 2.482 279 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 279 V C -1.210 175.026 176.094 0.235 0.000 1.026 279 V CA -0.842 61.525 62.300 0.112 0.000 0.856 279 V CB 1.822 33.691 31.823 0.075 0.000 1.001 279 V HN 0.719 nan 8.190 nan 0.000 0.424 280 W N 5.326 126.663 121.300 0.062 0.000 2.497 280 W HA 0.396 5.056 4.660 -0.000 0.000 0.354 280 W C 1.160 177.771 176.519 0.153 0.000 1.111 280 W CA -1.281 56.133 57.345 0.116 0.000 1.510 280 W CB 0.437 29.959 29.460 0.105 0.000 1.466 280 W HN 0.679 nan 8.180 nan 0.000 0.409 281 K N 2.799 123.384 120.400 0.307 0.000 2.034 281 K HA -0.288 4.032 4.320 -0.000 0.000 0.214 281 K C 1.922 178.515 176.600 -0.011 0.000 1.051 281 K CA 2.016 58.376 56.287 0.121 0.000 0.931 281 K CB -0.005 32.559 32.500 0.107 0.000 0.715 281 K HN 0.271 nan 8.250 nan 0.000 0.446 282 K N -0.337 119.989 120.400 -0.124 0.000 2.280 282 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 282 K C 0.918 177.171 176.600 -0.579 0.000 1.047 282 K CA 1.325 57.385 56.287 -0.379 0.000 0.942 282 K CB 0.150 32.331 32.500 -0.531 0.000 0.739 282 K HN 0.226 nan 8.250 nan 0.000 0.457 283 Y N -1.309 118.779 120.300 -0.352 0.000 2.453 283 Y HA 0.248 4.798 4.550 -0.000 0.000 0.247 283 Y C 0.618 176.453 175.900 -0.109 0.000 1.124 283 Y CA -0.331 57.606 58.100 -0.271 0.000 1.243 283 Y CB 0.853 39.075 38.460 -0.397 0.000 1.213 283 Y HN -0.186 nan 8.280 nan 0.000 0.523 284 S N 1.305 117.043 115.700 0.064 0.000 3.559 284 S HA -0.207 4.263 4.470 -0.000 0.000 0.369 284 S C -0.420 174.237 174.600 0.095 0.000 0.987 284 S CA 0.363 58.602 58.200 0.066 0.000 1.187 284 S CB -1.379 61.834 63.200 0.021 0.000 0.914 284 S HN 0.349 nan 8.310 nan 0.000 0.480 285 L N 1.727 123.049 121.223 0.165 0.000 2.333 285 L HA 0.551 4.890 4.340 -0.000 0.000 0.280 285 L C 0.329 177.285 176.870 0.143 0.000 1.004 285 L CA 0.054 54.991 54.840 0.162 0.000 0.820 285 L CB 1.689 43.881 42.059 0.222 0.000 1.247 285 L HN 0.112 nan 8.230 nan 0.000 0.416 286 T N 4.760 119.334 114.554 0.035 0.000 2.870 286 T HA 0.501 4.851 4.350 -0.000 0.000 0.300 286 T C -0.125 174.582 174.700 0.012 0.000 0.989 286 T CA 0.011 62.062 62.100 -0.082 0.000 1.139 286 T CB 0.562 69.221 68.868 -0.348 0.000 0.920 286 T HN 0.569 nan 8.240 nan 0.000 0.537 287 V N 0.039 119.967 119.914 0.023 0.000 3.141 287 V HA 1.007 5.127 4.120 -0.000 0.000 0.312 287 V C -0.460 175.718 176.094 0.140 0.000 1.157 287 V CA -1.649 60.709 62.300 0.097 0.000 1.041 287 V CB 1.733 33.564 31.823 0.013 0.000 1.071 287 V HN 0.954 nan 8.190 nan 0.000 0.441 288 A N 1.303 124.203 122.820 0.132 0.000 2.304 288 A HA 0.860 5.179 4.320 -0.000 0.000 0.323 288 A C -0.676 176.902 177.584 -0.010 0.000 1.195 288 A CA -0.638 51.452 52.037 0.087 0.000 0.826 288 A CB 1.330 20.346 19.000 0.027 0.000 1.184 288 A HN 1.431 nan 8.150 nan 0.000 0.496 289 V N 2.992 122.895 119.914 -0.019 0.000 2.443 289 V HA 0.356 4.476 4.120 -0.000 0.000 0.293 289 V C -0.017 176.063 176.094 -0.023 0.000 1.021 289 V CA -0.677 61.569 62.300 -0.089 0.000 0.848 289 V CB 1.398 33.073 31.823 -0.247 0.000 0.998 289 V HN 0.937 nan 8.190 nan 0.000 0.424 290 K N 3.603 124.011 120.400 0.015 0.000 2.227 290 K HA 0.676 4.996 4.320 -0.000 0.000 0.280 290 K C 0.133 176.892 176.600 0.265 0.000 1.041 290 K CA -0.184 56.186 56.287 0.138 0.000 0.905 290 K CB 1.235 33.805 32.500 0.116 0.000 1.068 290 K HN 0.898 nan 8.250 nan 0.000 0.470 291 T N 0.787 115.489 114.554 0.247 0.000 2.883 291 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 291 T C -0.371 174.360 174.700 0.050 0.000 1.041 291 T CA -1.033 61.157 62.100 0.150 0.000 1.007 291 T CB 0.936 69.813 68.868 0.015 0.000 1.220 291 T HN 0.441 nan 8.240 nan 0.000 0.552 292 L N 0.881 122.014 121.223 -0.149 0.000 2.365 292 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 292 L C 0.171 176.964 176.870 -0.128 0.000 1.000 292 L CA -1.301 53.415 54.840 -0.207 0.000 0.819 292 L CB 2.236 44.023 42.059 -0.453 0.000 1.284 292 L HN 0.718 nan 8.230 nan 0.000 0.418 298 E N 0.623 120.844 120.200 0.034 0.000 3.157 298 E HA 0.308 4.658 4.350 -0.000 0.000 0.203 298 E C 1.193 177.862 176.600 0.115 0.000 0.982 298 E CA -0.143 56.298 56.400 0.068 0.000 1.217 298 E CB 1.265 31.006 29.700 0.069 0.000 1.123 298 E HN -0.002 nan 8.360 nan 0.000 0.457 299 V N 1.476 121.447 119.914 0.094 0.000 2.358 299 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 299 V C 2.353 178.577 176.094 0.216 0.000 1.047 299 V CA 2.269 64.663 62.300 0.158 0.000 1.035 299 V CB -0.387 31.503 31.823 0.111 0.000 0.658 299 V HN 0.467 nan 8.190 nan 0.000 0.452 300 E N 0.427 120.709 120.200 0.136 0.000 2.085 300 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 300 E C 1.943 178.602 176.600 0.099 0.000 0.994 300 E CA 1.745 58.208 56.400 0.105 0.000 0.801 300 E CB -0.399 29.340 29.700 0.065 0.000 0.743 300 E HN 0.672 nan 8.360 nan 0.000 0.453 301 E N 0.085 120.345 120.200 0.100 0.000 2.152 301 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 301 E C 1.787 178.438 176.600 0.086 0.000 0.983 301 E CA 0.589 57.029 56.400 0.067 0.000 0.818 301 E CB -0.193 29.534 29.700 0.045 0.000 0.758 301 E HN 0.247 nan 8.360 nan 0.000 0.467 302 F N 1.454 121.417 119.950 0.022 0.000 2.095 302 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 302 F C 1.946 177.740 175.800 -0.009 0.000 1.104 302 F CA 1.295 59.313 58.000 0.030 0.000 1.232 302 F CB 0.015 39.078 39.000 0.106 0.000 0.987 302 F HN -0.077 nan 8.300 nan 0.000 0.475 303 L N 0.103 121.468 121.223 0.237 0.000 2.141 303 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 303 L C 2.498 179.340 176.870 -0.047 0.000 1.094 303 L CA 1.350 56.228 54.840 0.063 0.000 0.763 303 L CB -0.686 41.410 42.059 0.063 0.000 0.908 303 L HN 0.128 nan 8.230 nan 0.000 0.437 304 K N 0.494 120.875 120.400 -0.031 0.000 2.097 304 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 304 K C 2.021 178.549 176.600 -0.120 0.000 1.050 304 K CA 1.317 57.570 56.287 -0.058 0.000 0.938 304 K CB 0.079 32.562 32.500 -0.030 0.000 0.718 304 K HN 0.266 nan 8.250 nan 0.000 0.442 305 E N 0.059 120.155 120.200 -0.174 0.000 2.077 305 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 305 E C 1.797 178.212 176.600 -0.308 0.000 0.989 305 E CA 1.036 57.284 56.400 -0.253 0.000 0.800 305 E CB -0.105 29.405 29.700 -0.316 0.000 0.746 305 E HN 0.407 nan 8.360 nan 0.000 0.452 306 A N 1.344 123.957 122.820 -0.345 0.000 1.883 306 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 306 A C 2.414 179.812 177.584 -0.311 0.000 1.186 306 A CA 2.129 53.959 52.037 -0.346 0.000 0.624 306 A CB -0.896 17.927 19.000 -0.296 0.000 0.822 306 A HN 0.422 nan 8.150 nan 0.000 0.444 307 A N -0.733 121.957 122.820 -0.217 0.000 1.902 307 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 307 A C 2.251 179.740 177.584 -0.159 0.000 1.181 307 A CA 1.846 53.784 52.037 -0.164 0.000 0.623 307 A CB -0.989 17.957 19.000 -0.089 0.000 0.818 307 A HN 0.420 nan 8.150 nan 0.000 0.443 308 V N -0.120 119.700 119.914 -0.156 0.000 2.343 308 V HA -0.315 3.804 4.120 -0.000 0.000 0.247 308 V C 2.614 178.538 176.094 -0.285 0.000 1.051 308 V CA 2.309 64.512 62.300 -0.162 0.000 1.036 308 V CB -0.661 31.055 31.823 -0.178 0.000 0.654 308 V HN 0.590 nan 8.190 nan 0.000 0.451 309 M N -0.903 118.495 119.600 -0.338 0.000 2.374 309 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 309 M C 2.037 178.052 176.300 -0.475 0.000 1.067 309 M CA 1.452 56.517 55.300 -0.392 0.000 1.103 309 M CB -0.345 32.013 32.600 -0.403 0.000 1.402 309 M HN 0.238 nan 8.290 nan 0.000 0.444 310 K N -0.071 120.014 120.400 -0.527 0.000 2.365 310 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 310 K C 1.426 177.924 176.600 -0.170 0.000 1.045 310 K CA 0.623 56.542 56.287 -0.612 0.000 0.962 310 K CB 0.137 32.280 32.500 -0.594 0.000 0.759 310 K HN 0.236 nan 8.250 nan 0.000 0.469 311 E N 0.645 120.777 120.200 -0.113 0.000 2.447 311 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 311 E C 0.666 177.300 176.600 0.056 0.000 1.028 311 E CA 0.287 56.706 56.400 0.032 0.000 0.876 311 E CB 0.261 30.030 29.700 0.115 0.000 0.885 311 E HN 0.415 nan 8.360 nan 0.000 0.500 312 I N -1.936 118.606 120.570 -0.047 0.000 2.433 312 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 312 I C -0.516 175.601 176.117 0.002 0.000 1.001 312 I CA -0.927 60.397 61.300 0.040 0.000 1.119 312 I CB 1.998 39.945 38.000 -0.089 0.000 1.289 312 I HN -0.328 nan 8.210 nan 0.000 0.438 313 K N 5.232 125.635 120.400 0.004 0.000 2.553 313 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 313 K C -1.868 174.506 176.600 -0.376 0.000 0.953 313 K CA -0.583 55.638 56.287 -0.110 0.000 0.800 313 K CB 1.618 34.119 32.500 0.002 0.000 1.243 313 K HN 0.915 nan 8.250 nan 0.000 0.435 314 H N 3.932 122.733 119.070 -0.448 0.000 3.094 314 H HA 0.190 4.746 4.556 -0.000 0.000 0.335 314 H C -2.556 172.611 175.328 -0.270 0.000 1.254 314 H CA -1.148 54.590 56.048 -0.516 0.000 1.240 314 H CB 2.373 31.647 29.762 -0.814 0.000 1.936 314 H HN 0.337 nan 8.280 nan 0.000 0.536 315 P HA -0.012 nan 4.420 nan 0.000 0.222 315 P C -0.037 177.237 177.300 -0.044 0.000 1.147 315 P CA 1.254 64.210 63.100 -0.240 0.000 0.790 315 P CB 0.266 31.787 31.700 -0.299 0.000 0.780 316 N N -1.389 117.440 118.700 0.215 0.000 2.275 316 N HA 0.203 4.942 4.740 -0.000 0.000 0.236 316 N C -0.407 175.119 175.510 0.025 0.000 1.154 316 N CA -0.090 53.035 53.050 0.124 0.000 0.866 316 N CB 0.206 38.759 38.487 0.110 0.000 1.093 316 N HN 0.075 nan 8.380 nan 0.000 0.515 317 L N 0.698 121.927 121.223 0.009 0.000 2.341 317 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 317 L C -0.008 176.812 176.870 -0.083 0.000 1.005 317 L CA -1.134 53.658 54.840 -0.080 0.000 0.818 317 L CB 2.094 44.082 42.059 -0.118 0.000 1.259 317 L HN -0.081 nan 8.230 nan 0.000 0.418 318 V N 3.263 123.117 119.914 -0.100 0.000 2.644 318 V HA -0.091 4.029 4.120 -0.000 0.000 0.305 318 V C 0.123 176.159 176.094 -0.097 0.000 1.053 318 V CA 0.242 62.489 62.300 -0.089 0.000 1.186 318 V CB 1.251 33.020 31.823 -0.090 0.000 0.895 318 V HN 0.839 nan 8.190 nan 0.000 0.490 319 Q N 5.377 125.136 119.800 -0.069 0.000 2.303 319 Q HA 0.389 4.729 4.340 -0.000 0.000 0.257 319 Q C -0.760 175.201 176.000 -0.066 0.000 0.941 319 Q CA -0.388 55.381 55.803 -0.058 0.000 0.931 319 Q CB 1.374 30.104 28.738 -0.014 0.000 1.215 319 Q HN 0.795 nan 8.270 nan 0.000 0.437 320 L N 5.099 126.252 121.223 -0.117 0.000 2.513 320 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 320 L C -0.358 176.529 176.870 0.029 0.000 1.187 320 L CA 0.920 55.663 54.840 -0.161 0.000 0.895 320 L CB 0.294 42.098 42.059 -0.425 0.000 1.147 320 L HN 0.987 nan 8.230 nan 0.000 0.483 321 L N 4.481 125.701 121.223 -0.004 0.000 2.425 321 L HA 0.500 4.840 4.340 -0.000 0.000 0.215 321 L C 0.968 177.875 176.870 0.061 0.000 1.065 321 L CA 0.375 55.222 54.840 0.011 0.000 0.842 321 L CB -0.081 41.831 42.059 -0.245 0.000 1.033 321 L HN 0.831 nan 8.230 nan 0.000 0.474 322 G N -0.243 108.569 108.800 0.020 0.000 2.466 322 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 322 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 322 G C -1.852 173.057 174.900 0.015 0.000 1.460 322 G CA -0.070 45.074 45.100 0.074 0.000 0.791 322 G HN -0.141 nan 8.290 nan 0.000 0.505 323 V N -3.582 116.365 119.914 0.055 0.000 3.078 323 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 323 V C -0.497 175.626 176.094 0.047 0.000 1.138 323 V CA -1.148 61.175 62.300 0.039 0.000 1.007 323 V CB 1.541 33.351 31.823 -0.021 0.000 1.045 323 V HN 1.196 nan 8.190 nan 0.000 0.432 324 C N 2.458 121.805 119.300 0.079 0.000 2.409 324 C HA 0.682 5.141 4.460 -0.000 0.000 0.297 324 C C 1.001 175.983 174.990 -0.013 0.000 1.083 324 C CA 0.286 59.296 59.018 -0.012 0.000 1.515 324 C CB -0.310 27.321 27.740 -0.182 0.000 1.869 324 C HN 1.081 nan 8.230 nan 0.000 0.413 325 T N -1.612 112.853 114.554 -0.148 0.000 3.380 325 T HA 0.223 4.573 4.350 -0.000 0.000 0.289 325 T C 0.951 175.437 174.700 -0.356 0.000 1.012 325 T CA -0.353 61.423 62.100 -0.540 0.000 0.944 325 T CB -0.063 68.448 68.868 -0.596 0.000 1.172 325 T HN 0.587 nan 8.240 nan 0.000 0.502 326 R N 0.751 121.218 120.500 -0.055 0.000 2.103 326 R HA 0.334 4.673 4.340 -0.000 0.000 0.212 326 R C -0.171 176.247 176.300 0.197 0.000 1.107 326 R CA 0.593 56.715 56.100 0.038 0.000 1.025 326 R CB 0.239 30.547 30.300 0.013 0.000 0.929 326 R HN 0.344 nan 8.270 nan 0.000 0.456 327 E N 0.019 120.354 120.200 0.225 0.000 2.317 327 E HA 0.318 4.668 4.350 -0.000 0.000 0.270 327 E C -2.682 174.012 176.600 0.157 0.000 0.885 327 E CA -2.361 54.152 56.400 0.188 0.000 0.760 327 E CB 1.896 31.622 29.700 0.043 0.000 1.227 327 E HN -0.142 nan 8.360 nan 0.000 0.434 328 P HA 0.062 nan 4.420 nan 0.000 0.268 328 P C -2.360 174.846 177.300 -0.157 0.000 1.208 328 P CA -0.822 62.072 63.100 -0.343 0.000 0.777 328 P CB -0.222 31.214 31.700 -0.439 0.000 0.875 329 P HA 0.136 nan 4.420 nan 0.000 0.276 329 P C -0.430 176.911 177.300 0.067 0.000 1.235 329 P CA 0.107 63.149 63.100 -0.096 0.000 0.772 329 P CB 0.315 32.037 31.700 0.037 0.000 0.871 330 F N 2.243 122.135 119.950 -0.096 0.000 2.563 330 F HA 0.117 4.644 4.527 -0.000 0.000 0.363 330 F C 0.838 176.816 175.800 0.297 0.000 1.123 330 F CA -0.183 57.788 58.000 -0.049 0.000 1.307 330 F CB 0.381 39.189 39.000 -0.320 0.000 1.115 330 F HN 0.270 nan 8.300 nan 0.000 0.592 331 Y N 3.096 123.583 120.300 0.312 0.000 2.409 331 Y HA 0.540 5.090 4.550 -0.000 0.000 0.343 331 Y C -0.205 175.858 175.900 0.272 0.000 0.973 331 Y CA -1.248 57.013 58.100 0.267 0.000 1.064 331 Y CB 2.160 40.684 38.460 0.106 0.000 1.207 331 Y HN 0.269 nan 8.280 nan 0.000 0.452 332 I N 5.049 125.809 120.570 0.318 0.000 2.389 332 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 332 I C -1.077 175.027 176.117 -0.023 0.000 0.999 332 I CA -0.611 60.704 61.300 0.025 0.000 1.129 332 I CB 1.489 39.363 38.000 -0.210 0.000 1.288 332 I HN 0.388 nan 8.210 nan 0.000 0.444 333 I N 5.849 126.382 120.570 -0.061 0.000 2.354 333 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 333 I C 0.465 176.503 176.117 -0.131 0.000 0.989 333 I CA -0.047 61.187 61.300 -0.110 0.000 1.188 333 I CB 1.888 39.781 38.000 -0.179 0.000 1.342 333 I HN 0.584 nan 8.210 nan 0.000 0.457 334 T N 1.187 115.680 114.554 -0.101 0.000 2.907 334 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 334 T C -0.330 174.349 174.700 -0.036 0.000 1.066 334 T CA -1.045 61.006 62.100 -0.081 0.000 1.012 334 T CB 1.387 70.209 68.868 -0.077 0.000 1.184 334 T HN 0.651 nan 8.240 nan 0.000 0.522 335 E N 0.516 120.709 120.200 -0.012 0.000 2.459 335 E HA 0.137 4.487 4.350 -0.000 0.000 0.264 335 E C -1.220 175.425 176.600 0.076 0.000 1.055 335 E CA -0.641 55.785 56.400 0.043 0.000 0.957 335 E CB 0.263 29.981 29.700 0.031 0.000 0.952 335 E HN 0.548 nan 8.360 nan 0.000 0.448 336 F N 2.872 122.805 119.950 -0.028 0.000 2.415 336 F HA 0.295 4.822 4.527 -0.000 0.000 0.348 336 F C -0.427 175.353 175.800 -0.034 0.000 1.119 336 F CA -1.084 56.893 58.000 -0.039 0.000 1.069 336 F CB 1.173 40.154 39.000 -0.031 0.000 1.124 336 F HN 0.354 nan 8.300 nan 0.000 0.472 337 M N 6.162 125.460 119.600 -0.503 0.000 2.088 337 M HA 0.160 4.640 4.480 -0.000 0.000 0.346 337 M C 1.171 177.236 176.300 -0.393 0.000 1.111 337 M CA -0.198 54.922 55.300 -0.300 0.000 1.017 337 M CB 1.026 33.500 32.600 -0.209 0.000 1.568 337 M HN 0.693 nan 8.290 nan 0.000 0.445 338 T N 1.891 116.365 114.554 -0.132 0.000 2.653 338 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 338 T C 1.207 175.750 174.700 -0.262 0.000 1.035 338 T CA 2.069 64.081 62.100 -0.145 0.000 1.154 338 T CB -0.288 68.378 68.868 -0.337 0.000 0.862 338 T HN 0.596 nan 8.240 nan 0.000 0.441 339 Y N 1.314 121.600 120.300 -0.024 0.000 2.466 339 Y HA 0.386 4.936 4.550 -0.000 0.000 0.272 339 Y C 1.816 177.732 175.900 0.026 0.000 1.169 339 Y CA -0.121 58.002 58.100 0.038 0.000 1.285 339 Y CB -0.251 38.208 38.460 -0.001 0.000 1.078 339 Y HN 0.472 nan 8.280 nan 0.000 0.523 340 G N 1.457 110.260 108.800 0.005 0.000 2.598 340 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.244 340 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.244 340 G C -0.371 174.569 174.900 0.066 0.000 1.302 340 G CA -0.307 44.783 45.100 -0.017 0.000 0.903 340 G HN 0.614 nan 8.290 nan 0.000 0.575 341 N N -0.192 118.592 118.700 0.141 0.000 2.479 341 N HA 0.367 5.107 4.740 -0.000 0.000 0.257 341 N C 1.309 176.939 175.510 0.200 0.000 1.232 341 N CA 0.243 53.416 53.050 0.204 0.000 0.920 341 N CB 1.025 39.686 38.487 0.289 0.000 1.105 341 N HN 1.066 nan 8.380 nan 0.000 0.444 342 L N 1.939 123.267 121.223 0.174 0.000 2.141 342 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 342 L C 1.703 178.699 176.870 0.210 0.000 1.094 342 L CA 1.240 56.183 54.840 0.172 0.000 0.763 342 L CB -0.897 41.223 42.059 0.102 0.000 0.908 342 L HN 0.812 nan 8.230 nan 0.000 0.437 343 L N -0.364 120.970 121.223 0.186 0.000 1.994 343 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 343 L C 2.077 179.049 176.870 0.170 0.000 1.071 343 L CA 2.021 56.966 54.840 0.175 0.000 0.745 343 L CB -1.048 41.108 42.059 0.162 0.000 0.892 343 L HN 0.319 nan 8.230 nan 0.000 0.431 344 D N -1.721 118.782 120.400 0.171 0.000 2.117 344 D HA -0.238 4.401 4.640 -0.000 0.000 0.198 344 D C 2.032 178.433 176.300 0.169 0.000 0.982 344 D CA 1.498 55.588 54.000 0.150 0.000 0.828 344 D CB -0.364 40.520 40.800 0.140 0.000 0.967 344 D HN 0.448 nan 8.370 nan 0.000 0.464 345 Y N 1.709 122.070 120.300 0.101 0.000 2.053 345 Y HA -0.238 4.312 4.550 -0.000 0.000 0.277 345 Y C 2.335 178.288 175.900 0.088 0.000 1.159 345 Y CA 1.500 59.656 58.100 0.094 0.000 1.125 345 Y CB -0.555 37.959 38.460 0.090 0.000 0.969 345 Y HN -0.100 nan 8.280 nan 0.000 0.492 346 L N -0.272 121.061 121.223 0.183 0.000 2.079 346 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 346 L C 2.615 179.546 176.870 0.101 0.000 1.081 346 L CA 1.756 56.675 54.840 0.132 0.000 0.752 346 L CB -0.472 41.671 42.059 0.140 0.000 0.896 346 L HN 0.204 nan 8.230 nan 0.000 0.433 347 R N -0.285 120.261 120.500 0.077 0.000 2.090 347 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 347 R C 1.831 178.126 176.300 -0.008 0.000 1.110 347 R CA 1.185 57.316 56.100 0.053 0.000 0.973 347 R CB -0.054 30.287 30.300 0.069 0.000 0.869 347 R HN 0.437 nan 8.270 nan 0.000 0.440 348 E N -0.083 120.095 120.200 -0.038 0.000 2.452 348 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 348 E C 0.580 177.098 176.600 -0.136 0.000 1.022 348 E CA -0.114 56.249 56.400 -0.062 0.000 0.890 348 E CB 0.322 30.011 29.700 -0.019 0.000 0.918 348 E HN 0.346 nan 8.360 nan 0.000 0.496 349 C N 0.633 119.791 119.300 -0.236 0.000 2.700 349 C HA 0.280 4.740 4.460 -0.000 0.000 0.397 349 C C 0.546 175.413 174.990 -0.204 0.000 1.301 349 C CA -1.289 57.530 59.018 -0.331 0.000 2.219 349 C CB -0.116 27.297 27.740 -0.544 0.000 2.699 349 C HN 0.089 nan 8.230 nan 0.000 0.669 350 N N 0.778 119.379 118.700 -0.165 0.000 2.411 350 N HA 0.268 5.008 4.740 -0.000 0.000 0.259 350 N C 1.167 176.602 175.510 -0.126 0.000 1.103 350 N CA -0.112 52.866 53.050 -0.120 0.000 0.954 350 N CB 0.513 38.958 38.487 -0.069 0.000 1.085 350 N HN 0.612 nan 8.380 nan 0.000 0.485 351 R N 1.730 122.121 120.500 -0.182 0.000 2.236 351 R HA -0.102 4.238 4.340 -0.000 0.000 0.208 351 R C 1.182 177.416 176.300 -0.110 0.000 1.036 351 R CA 0.888 56.848 56.100 -0.233 0.000 1.001 351 R CB 0.128 30.143 30.300 -0.475 0.000 0.896 351 R HN 0.738 nan 8.270 nan 0.000 0.464 352 Q N 0.004 119.755 119.800 -0.081 0.000 2.311 352 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 352 Q C 1.494 177.483 176.000 -0.018 0.000 0.954 352 Q CA 1.052 56.829 55.803 -0.044 0.000 0.885 352 Q CB 0.061 28.775 28.738 -0.040 0.000 0.963 352 Q HN 0.139 nan 8.270 nan 0.000 0.471 353 E N 1.341 121.536 120.200 -0.008 0.000 2.075 353 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 353 E C 0.183 176.782 176.600 -0.001 0.000 0.969 353 E CA 0.436 56.852 56.400 0.027 0.000 0.815 353 E CB 0.403 30.144 29.700 0.067 0.000 0.776 353 E HN 0.128 nan 8.360 nan 0.000 0.457 354 V N 3.221 123.128 119.914 -0.011 0.000 2.229 354 V HA 0.153 4.272 4.120 -0.000 0.000 0.245 354 V C 0.348 176.476 176.094 0.057 0.000 1.243 354 V CA 0.244 62.523 62.300 -0.034 0.000 1.176 354 V CB -0.760 31.094 31.823 0.052 0.000 1.323 354 V HN 0.304 nan 8.190 nan 0.000 0.499 355 S N 3.451 119.141 115.700 -0.017 0.000 2.694 355 S HA 0.677 5.146 4.470 -0.000 0.000 0.278 355 S C 1.567 176.150 174.600 -0.029 0.000 1.152 355 S CA -0.028 58.178 58.200 0.009 0.000 1.010 355 S CB 1.631 64.816 63.200 -0.026 0.000 1.104 355 S HN 0.605 nan 8.310 nan 0.000 0.547 356 A N 0.436 123.229 122.820 -0.045 0.000 1.940 356 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 356 A C 2.322 179.823 177.584 -0.137 0.000 1.176 356 A CA 2.097 54.072 52.037 -0.103 0.000 0.631 356 A CB -1.766 17.162 19.000 -0.120 0.000 0.814 356 A HN 1.461 nan 8.150 nan 0.000 0.446 357 V N -2.588 117.250 119.914 -0.126 0.000 2.407 357 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 357 V C 2.167 178.222 176.094 -0.065 0.000 1.055 357 V CA 2.079 64.310 62.300 -0.114 0.000 1.049 357 V CB -1.317 30.445 31.823 -0.102 0.000 0.662 357 V HN 0.198 nan 8.190 nan 0.000 0.455 358 V N 0.407 120.273 119.914 -0.081 0.000 2.307 358 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 358 V C 2.659 178.716 176.094 -0.062 0.000 1.045 358 V CA 2.245 64.494 62.300 -0.086 0.000 1.024 358 V CB -0.559 31.093 31.823 -0.285 0.000 0.651 358 V HN 0.472 nan 8.190 nan 0.000 0.449 359 L N -0.570 120.582 121.223 -0.119 0.000 2.012 359 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 359 L C 2.509 179.296 176.870 -0.139 0.000 1.073 359 L CA 1.554 56.298 54.840 -0.161 0.000 0.748 359 L CB -0.729 41.181 42.059 -0.247 0.000 0.891 359 L HN 0.363 nan 8.230 nan 0.000 0.431 360 L N -1.034 120.122 121.223 -0.112 0.000 2.083 360 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 360 L C 2.497 179.311 176.870 -0.093 0.000 1.083 360 L CA 1.731 56.501 54.840 -0.117 0.000 0.752 360 L CB -0.787 41.236 42.059 -0.059 0.000 0.899 360 L HN 0.182 nan 8.230 nan 0.000 0.433 361 Y N -0.027 120.189 120.300 -0.139 0.000 2.181 361 Y HA -0.240 4.310 4.550 -0.001 0.000 0.288 361 Y C 2.327 178.175 175.900 -0.087 0.000 1.146 361 Y CA 2.119 60.166 58.100 -0.089 0.000 1.164 361 Y CB -0.410 38.022 38.460 -0.047 0.000 0.982 361 Y HN 0.236 nan 8.280 nan 0.000 0.515 362 M N -0.438 119.044 119.600 -0.197 0.000 2.086 362 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 362 M C 2.475 178.655 176.300 -0.200 0.000 1.067 362 M CA 1.826 56.974 55.300 -0.253 0.000 1.116 362 M CB -0.788 31.723 32.600 -0.148 0.000 1.348 362 M HN 0.349 nan 8.290 nan 0.000 0.407 363 A N 0.156 122.843 122.820 -0.221 0.000 1.933 363 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 363 A C 2.217 179.638 177.584 -0.271 0.000 1.175 363 A CA 2.204 54.105 52.037 -0.227 0.000 0.628 363 A CB -1.149 17.591 19.000 -0.434 0.000 0.814 363 A HN 0.485 nan 8.150 nan 0.000 0.444 364 T N 0.102 114.411 114.554 -0.408 0.000 2.746 364 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 364 T C 2.042 176.780 174.700 0.063 0.000 1.039 364 T CA 1.706 63.714 62.100 -0.154 0.000 1.142 364 T CB -0.273 68.570 68.868 -0.042 0.000 0.866 364 T HN 0.633 nan 8.240 nan 0.000 0.444 365 Q N 0.184 119.930 119.800 -0.089 0.000 2.084 365 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 365 Q C 2.338 178.319 176.000 -0.033 0.000 0.978 365 Q CA 1.218 56.967 55.803 -0.090 0.000 0.844 365 Q CB -0.365 28.206 28.738 -0.277 0.000 0.898 365 Q HN 0.521 nan 8.270 nan 0.000 0.426 366 I N 0.677 121.247 120.570 -0.000 0.000 2.252 366 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 366 I C 2.579 178.665 176.117 -0.052 0.000 1.102 366 I CA 1.229 62.552 61.300 0.039 0.000 1.385 366 I CB -0.322 37.813 38.000 0.225 0.000 1.064 366 I HN 0.205 nan 8.210 nan 0.000 0.414 367 S N -0.674 115.030 115.700 0.006 0.000 2.419 367 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 367 S C 2.120 176.648 174.600 -0.120 0.000 1.016 367 S CA 1.481 59.612 58.200 -0.115 0.000 0.974 367 S CB -0.524 62.778 63.200 0.170 0.000 0.786 367 S HN 0.406 nan 8.310 nan 0.000 0.492 368 S N 1.870 117.508 115.700 -0.103 0.000 2.355 368 S HA 0.058 4.528 4.470 -0.000 0.000 0.222 368 S C 2.185 176.551 174.600 -0.391 0.000 1.031 368 S CA 1.157 59.180 58.200 -0.295 0.000 0.993 368 S CB -0.955 62.179 63.200 -0.110 0.000 0.859 368 S HN 0.793 nan 8.310 nan 0.000 0.453 369 A N 1.845 124.403 122.820 -0.436 0.000 1.908 369 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 369 A C 2.238 179.541 177.584 -0.468 0.000 1.181 369 A CA 1.750 53.399 52.037 -0.646 0.000 0.627 369 A CB -0.581 18.206 19.000 -0.355 0.000 0.818 369 A HN 0.548 nan 8.150 nan 0.000 0.445 370 M N -0.749 118.538 119.600 -0.522 0.000 2.254 370 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 370 M C 1.966 177.922 176.300 -0.574 0.000 1.066 370 M CA 1.513 56.330 55.300 -0.804 0.000 1.123 370 M CB -1.286 30.249 32.600 -1.775 0.000 1.388 370 M HN 0.720 nan 8.290 nan 0.000 0.425 371 E N -0.307 119.705 120.200 -0.314 0.000 2.110 371 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 371 E C 2.038 178.610 176.600 -0.047 0.000 0.988 371 E CA 1.182 57.545 56.400 -0.062 0.000 0.804 371 E CB -0.201 29.476 29.700 -0.039 0.000 0.745 371 E HN 0.482 nan 8.360 nan 0.000 0.458 372 Y N 1.195 121.356 120.300 -0.231 0.000 2.114 372 Y HA -0.202 4.347 4.550 -0.000 0.000 0.284 372 Y C 1.933 177.787 175.900 -0.077 0.000 1.143 372 Y CA 1.840 59.849 58.100 -0.152 0.000 1.135 372 Y CB -0.276 38.018 38.460 -0.277 0.000 0.980 372 Y HN 0.020 nan 8.280 nan 0.000 0.499 373 L N 0.221 121.353 121.223 -0.150 0.000 2.083 373 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 373 L C 2.559 179.404 176.870 -0.042 0.000 1.083 373 L CA 1.864 56.644 54.840 -0.101 0.000 0.752 373 L CB -0.711 41.329 42.059 -0.032 0.000 0.899 373 L HN 0.347 nan 8.230 nan 0.000 0.433 374 E N 1.076 121.257 120.200 -0.032 0.000 2.038 374 E HA -0.323 4.027 4.350 -0.000 0.000 0.195 374 E C 2.246 178.837 176.600 -0.014 0.000 1.000 374 E CA 1.848 58.276 56.400 0.046 0.000 0.803 374 E CB -0.015 29.772 29.700 0.146 0.000 0.750 374 E HN 0.344 nan 8.360 nan 0.000 0.448 375 K N 0.244 120.606 120.400 -0.063 0.000 2.097 375 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 375 K C 1.620 178.143 176.600 -0.129 0.000 1.049 375 K CA 1.315 57.551 56.287 -0.084 0.000 0.933 375 K CB 0.109 32.559 32.500 -0.083 0.000 0.717 375 K HN -0.064 nan 8.250 nan 0.000 0.442 376 K N 1.032 121.313 120.400 -0.198 0.000 2.487 376 K HA 0.014 4.334 4.320 -0.000 0.000 0.192 376 K C -0.036 176.451 176.600 -0.188 0.000 1.027 376 K CA 0.207 56.400 56.287 -0.157 0.000 1.054 376 K CB -0.083 32.344 32.500 -0.122 0.000 0.824 376 K HN 0.291 nan 8.250 nan 0.000 0.510 377 N N 0.165 118.778 118.700 -0.147 0.000 2.747 377 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 377 N C -0.676 174.660 175.510 -0.291 0.000 1.107 377 N CA 0.822 53.761 53.050 -0.185 0.000 0.707 377 N CB -1.939 36.422 38.487 -0.210 0.000 1.054 377 N HN 0.143 nan 8.380 nan 0.000 0.555 378 F N 0.044 119.945 119.950 -0.081 0.000 2.403 378 F HA 0.633 5.159 4.527 -0.000 0.000 0.326 378 F C 1.082 176.869 175.800 -0.023 0.000 1.081 378 F CA -0.790 57.170 58.000 -0.066 0.000 1.041 378 F CB 0.906 39.848 39.000 -0.096 0.000 1.234 378 F HN -0.197 nan 8.300 nan 0.000 0.503 379 I N 1.172 121.870 120.570 0.214 0.000 2.603 379 I HA 0.201 4.371 4.170 -0.000 0.000 0.300 379 I C 0.769 176.969 176.117 0.139 0.000 1.017 379 I CA -0.372 61.031 61.300 0.172 0.000 1.098 379 I CB 1.536 39.624 38.000 0.147 0.000 1.279 379 I HN 0.606 nan 8.210 nan 0.000 0.437 380 H N 4.799 123.910 119.070 0.068 0.000 2.344 380 H HA 0.188 4.744 4.556 -0.000 0.000 0.307 380 H C 0.917 176.235 175.328 -0.016 0.000 1.057 380 H CA 1.760 57.809 56.048 0.002 0.000 1.373 380 H CB 0.490 30.246 29.762 -0.011 0.000 1.421 380 H HN 0.602 nan 8.280 nan 0.000 0.532 381 R N -0.907 119.751 120.500 0.262 0.000 3.405 381 R HA -0.157 4.182 4.340 -0.000 0.000 0.458 381 R C -0.551 175.850 176.300 0.168 0.000 0.589 381 R CA 1.290 57.454 56.100 0.107 0.000 1.480 381 R CB -1.384 28.780 30.300 -0.227 0.000 2.107 381 R HN 0.353 nan 8.270 nan 0.000 0.379 382 D N 0.326 120.967 120.400 0.400 0.000 3.100 382 D HA 0.162 4.802 4.640 -0.000 0.000 0.350 382 D C -1.250 175.092 176.300 0.070 0.000 1.310 382 D CA -0.358 53.782 54.000 0.234 0.000 0.741 382 D CB 0.338 41.240 40.800 0.170 0.000 1.248 382 D HN 0.022 nan 8.370 nan 0.000 0.527 383 L N 1.601 122.768 121.223 -0.093 0.000 2.410 383 L HA 0.683 5.023 4.340 -0.000 0.000 0.273 383 L C -0.363 176.471 176.870 -0.060 0.000 1.144 383 L CA 0.386 55.050 54.840 -0.293 0.000 0.863 383 L CB 0.618 42.591 42.059 -0.143 0.000 1.140 383 L HN 0.274 nan 8.230 nan 0.000 0.463 384 A N 3.701 126.453 122.820 -0.114 0.000 2.567 384 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 384 A C 0.402 177.981 177.584 -0.008 0.000 1.048 384 A CA -0.140 51.835 52.037 -0.103 0.000 0.661 384 A CB 0.082 18.660 19.000 -0.703 0.000 1.288 384 A HN 1.010 nan 8.150 nan 0.000 0.424 385 A N 0.696 123.585 122.820 0.115 0.000 1.940 385 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 385 A C 1.941 179.590 177.584 0.107 0.000 1.176 385 A CA 2.140 54.249 52.037 0.121 0.000 0.631 385 A CB -0.676 18.432 19.000 0.179 0.000 0.814 385 A HN 1.209 nan 8.150 nan 0.000 0.446 386 R N -0.927 119.616 120.500 0.071 0.000 2.200 386 R HA -0.051 4.288 4.340 -0.000 0.000 0.234 386 R C 0.603 177.059 176.300 0.261 0.000 1.127 386 R CA 1.587 57.767 56.100 0.133 0.000 0.989 386 R CB -0.456 29.875 30.300 0.052 0.000 0.869 386 R HN 0.328 nan 8.270 nan 0.000 0.459 387 N N -0.021 118.741 118.700 0.103 0.000 2.235 387 N HA 0.123 4.863 4.740 -0.000 0.000 0.209 387 N C -0.886 174.540 175.510 -0.140 0.000 1.122 387 N CA -0.052 52.962 53.050 -0.060 0.000 0.845 387 N CB 0.471 38.873 38.487 -0.143 0.000 1.004 387 N HN 0.170 nan 8.380 nan 0.000 0.499 388 C N 0.468 119.794 119.300 0.044 0.000 2.470 388 C HA 0.622 5.082 4.460 -0.000 0.000 0.341 388 C C 0.195 175.247 174.990 0.102 0.000 1.190 388 C CA -0.858 58.170 59.018 0.016 0.000 1.904 388 C CB 1.356 29.100 27.740 0.007 0.000 2.354 388 C HN 0.149 nan 8.230 nan 0.000 0.509 389 L N 1.645 122.893 121.223 0.040 0.000 2.354 389 L HA 0.732 5.071 4.340 -0.000 0.000 0.269 389 L C -0.805 176.037 176.870 -0.048 0.000 1.005 389 L CA -0.594 54.262 54.840 0.027 0.000 0.819 389 L CB 1.717 43.783 42.059 0.013 0.000 1.311 389 L HN 0.337 nan 8.230 nan 0.000 0.423 390 V N 1.416 121.283 119.914 -0.078 0.000 2.417 390 V HA 0.659 4.778 4.120 -0.000 0.000 0.291 390 V C 0.533 176.604 176.094 -0.038 0.000 1.024 390 V CA -0.323 61.880 62.300 -0.160 0.000 0.861 390 V CB 1.279 32.810 31.823 -0.486 0.000 0.985 390 V HN 0.920 nan 8.190 nan 0.000 0.436 391 G N 3.064 111.859 108.800 -0.010 0.000 2.857 391 G HA2 0.505 4.465 3.960 -0.000 0.000 0.217 391 G HA3 0.505 4.465 3.960 -0.000 0.000 0.217 391 G C -0.400 174.606 174.900 0.176 0.000 1.357 391 G CA -0.532 44.609 45.100 0.069 0.000 1.033 391 G HN 0.544 nan 8.290 nan 0.000 0.571 392 E N 1.102 121.383 120.200 0.135 0.000 2.398 392 E HA 0.049 4.399 4.350 -0.000 0.000 0.263 392 E C -0.108 176.520 176.600 0.047 0.000 1.046 392 E CA -0.075 56.409 56.400 0.140 0.000 0.908 392 E CB 0.359 30.113 29.700 0.089 0.000 0.963 392 E HN 0.463 nan 8.360 nan 0.000 0.431 393 N N 2.525 121.193 118.700 -0.052 0.000 2.735 393 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 393 N C -0.499 174.997 175.510 -0.025 0.000 1.083 393 N CA 1.019 53.996 53.050 -0.123 0.000 0.703 393 N CB -1.429 37.063 38.487 0.009 0.000 1.005 393 N HN 0.614 nan 8.380 nan 0.000 0.550 394 H N -3.926 115.187 119.070 0.072 0.000 2.958 394 H HA -0.202 4.354 4.556 -0.000 0.000 0.274 394 H C 0.611 175.941 175.328 0.004 0.000 1.184 394 H CA 1.053 57.122 56.048 0.035 0.000 1.143 394 H CB -1.618 28.246 29.762 0.170 0.000 1.297 394 H HN 0.474 nan 8.280 nan 0.000 0.356 395 L N 1.029 122.296 121.223 0.075 0.000 2.499 395 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 395 L C 0.068 176.885 176.870 -0.089 0.000 1.195 395 L CA 0.146 54.979 54.840 -0.012 0.000 0.882 395 L CB 0.782 42.855 42.059 0.023 0.000 1.133 395 L HN 0.050 nan 8.230 nan 0.000 0.483 396 V N 5.449 125.275 119.914 -0.146 0.000 2.588 396 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 396 V C -0.301 175.736 176.094 -0.095 0.000 1.042 396 V CA -0.907 61.317 62.300 -0.128 0.000 0.877 396 V CB 1.804 33.536 31.823 -0.152 0.000 0.996 396 V HN 0.751 nan 8.190 nan 0.000 0.425 397 K N 2.786 123.143 120.400 -0.073 0.000 2.371 397 K HA 0.702 5.022 4.320 -0.000 0.000 0.251 397 K C -1.305 175.249 176.600 -0.076 0.000 0.934 397 K CA -0.854 55.394 56.287 -0.066 0.000 0.798 397 K CB 2.868 35.332 32.500 -0.059 0.000 1.204 397 K HN 0.397 nan 8.250 nan 0.000 0.427 398 V N 2.162 122.022 119.914 -0.091 0.000 2.530 398 V HA 0.447 4.567 4.120 -0.000 0.000 0.282 398 V C 0.108 176.119 176.094 -0.139 0.000 1.048 398 V CA -0.117 62.119 62.300 -0.106 0.000 0.997 398 V CB 1.031 32.793 31.823 -0.102 0.000 0.987 398 V HN 0.965 nan 8.190 nan 0.000 0.477 399 A N 3.695 126.378 122.820 -0.228 0.000 2.483 399 A HA 0.850 5.170 4.320 -0.000 0.000 0.286 399 A C -1.168 176.154 177.584 -0.437 0.000 1.207 399 A CA -0.513 51.279 52.037 -0.410 0.000 0.764 399 A CB 1.875 20.462 19.000 -0.687 0.000 1.341 399 A HN 0.670 nan 8.150 nan 0.000 0.428 400 D N -0.604 119.453 120.400 -0.572 0.000 2.479 400 D HA 0.426 5.066 4.640 -0.000 0.000 0.246 400 D C -0.891 175.201 176.300 -0.346 0.000 1.336 400 D CA -0.274 53.458 54.000 -0.447 0.000 0.967 400 D CB 0.358 40.884 40.800 -0.456 0.000 1.275 400 D HN 0.296 nan 8.370 nan 0.000 0.577 401 F N 1.495 121.443 119.950 -0.004 0.000 2.765 401 F HA 0.241 4.768 4.527 -0.000 0.000 0.302 401 F C 1.996 177.787 175.800 -0.014 0.000 1.111 401 F CA -0.151 57.858 58.000 0.016 0.000 1.359 401 F CB 0.590 39.682 39.000 0.153 0.000 1.097 401 F HN 0.598 nan 8.300 nan 0.000 0.577 402 G N 1.812 110.645 108.800 0.054 0.000 2.371 402 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.299 402 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.299 402 G C 0.724 175.585 174.900 -0.065 0.000 1.014 402 G CA 0.207 45.288 45.100 -0.033 0.000 1.097 402 G HN 0.497 nan 8.290 nan 0.000 0.512 403 L N 0.615 121.790 121.223 -0.079 0.000 2.376 403 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 403 L C 3.035 179.538 176.870 -0.613 0.000 1.133 403 L CA 1.291 56.026 54.840 -0.175 0.000 0.816 403 L CB -0.527 41.561 42.059 0.048 0.000 0.933 403 L HN 0.660 nan 8.230 nan 0.000 0.449 404 S N 0.963 116.111 115.700 -0.920 0.000 2.393 404 S HA -0.336 4.133 4.470 -0.000 0.000 0.235 404 S C 2.052 176.307 174.600 -0.575 0.000 1.061 404 S CA 1.685 59.173 58.200 -1.187 0.000 1.129 404 S CB -0.420 62.471 63.200 -0.514 0.000 1.011 404 S HN 0.486 nan 8.310 nan 0.000 0.436 405 R N 0.471 120.799 120.500 -0.286 0.000 2.265 405 R HA 0.388 4.727 4.340 -0.000 0.000 0.194 405 R C 2.392 178.637 176.300 -0.093 0.000 0.931 405 R CA 0.479 56.503 56.100 -0.127 0.000 1.032 405 R CB -0.283 29.977 30.300 -0.067 0.000 0.980 405 R HN 0.440 nan 8.270 nan 0.000 0.497 406 L N 0.561 121.714 121.223 -0.116 0.000 2.007 406 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 406 L C 1.598 178.434 176.870 -0.056 0.000 1.073 406 L CA 0.816 55.614 54.840 -0.070 0.000 0.744 406 L CB -0.267 41.758 42.059 -0.057 0.000 0.898 406 L HN 0.151 nan 8.230 nan 0.000 0.435 407 M N 1.960 121.526 119.600 -0.057 0.000 2.427 407 M HA 0.019 4.498 4.480 -0.000 0.000 0.345 407 M C -0.178 176.159 176.300 0.063 0.000 1.653 407 M CA 0.212 55.524 55.300 0.019 0.000 1.138 407 M CB 0.121 32.798 32.600 0.129 0.000 1.995 407 M HN 0.144 nan 8.290 nan 0.000 0.459 408 T N 2.656 117.234 114.554 0.040 0.000 2.832 408 T HA 0.768 5.118 4.350 -0.000 0.000 0.313 408 T C 0.170 174.908 174.700 0.064 0.000 1.035 408 T CA -0.276 61.856 62.100 0.053 0.000 0.950 408 T CB 1.054 69.939 68.868 0.028 0.000 0.984 408 T HN 0.855 nan 8.240 nan 0.000 0.486 409 G N 2.193 111.049 108.800 0.094 0.000 2.619 409 G HA2 0.324 4.284 3.960 -0.000 0.000 0.146 409 G HA3 0.324 4.284 3.960 -0.000 0.000 0.146 409 G C -0.548 174.415 174.900 0.104 0.000 1.192 409 G CA -0.313 44.840 45.100 0.088 0.000 1.063 409 G HN 0.454 nan 8.290 nan 0.000 0.538 410 D N -1.002 119.460 120.400 0.103 0.000 2.389 410 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 410 D C 2.261 178.631 176.300 0.116 0.000 1.055 410 D CA 1.369 55.432 54.000 0.105 0.000 0.856 410 D CB 0.531 41.387 40.800 0.094 0.000 0.957 410 D HN 0.228 nan 8.370 nan 0.000 0.509 411 T N -0.487 114.128 114.554 0.101 0.000 2.652 411 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 411 T C 0.145 174.773 174.700 -0.119 0.000 1.039 411 T CA 1.242 63.341 62.100 -0.002 0.000 1.153 411 T CB -0.277 68.513 68.868 -0.130 0.000 0.863 411 T HN 0.124 nan 8.240 nan 0.000 0.428 412 Y N 1.795 122.157 120.300 0.104 0.000 2.328 412 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 412 Y C 0.696 176.670 175.900 0.124 0.000 1.008 412 Y CA -1.054 57.118 58.100 0.119 0.000 1.129 412 Y CB 1.143 39.653 38.460 0.082 0.000 1.185 412 Y HN 0.077 nan 8.280 nan 0.000 0.476 413 T N -0.818 113.905 114.554 0.282 0.000 2.901 413 T HA 0.812 5.162 4.350 -0.000 0.000 0.293 413 T C -0.306 174.528 174.700 0.223 0.000 1.084 413 T CA -1.262 60.961 62.100 0.206 0.000 1.008 413 T CB 1.508 70.462 68.868 0.144 0.000 1.170 413 T HN 0.776 nan 8.240 nan 0.000 0.509 414 A N 1.443 124.357 122.820 0.158 0.000 2.524 414 A HA 0.459 4.779 4.320 -0.000 0.000 0.250 414 A C -0.095 177.568 177.584 0.131 0.000 1.078 414 A CA 0.233 52.351 52.037 0.135 0.000 0.761 414 A CB -0.963 18.081 19.000 0.072 0.000 1.012 414 A HN 1.129 nan 8.150 nan 0.000 0.500 415 H N 1.146 120.209 119.070 -0.011 0.000 3.128 415 H HA 0.459 5.015 4.556 -0.000 0.000 0.336 415 H C 0.114 175.302 175.328 -0.233 0.000 1.026 415 H CA 0.433 56.349 56.048 -0.219 0.000 1.376 415 H CB 1.099 30.565 29.762 -0.494 0.000 1.882 415 H HN 1.788 nan 8.280 nan 0.000 0.479 416 A N 3.264 125.802 122.820 -0.470 0.000 2.745 416 A HA -0.040 4.280 4.320 -0.000 0.000 0.296 416 A C 1.879 179.446 177.584 -0.027 0.000 1.500 416 A CA 1.690 53.571 52.037 -0.259 0.000 0.766 416 A CB -2.191 16.654 19.000 -0.258 0.000 1.030 416 A HN 2.259 nan 8.150 nan 0.000 0.489 417 G N -3.118 105.677 108.800 -0.009 0.000 2.284 417 G HA2 0.149 4.108 3.960 -0.000 0.000 0.247 417 G HA3 0.149 4.108 3.960 -0.000 0.000 0.247 417 G C 0.904 175.864 174.900 0.100 0.000 1.012 417 G CA 1.398 46.523 45.100 0.043 0.000 0.618 417 G HN 2.562 nan 8.290 nan 0.000 0.521 418 A N -0.542 122.391 122.820 0.188 0.000 2.468 418 A HA 0.871 5.190 4.320 -0.000 0.000 0.270 418 A C -0.089 177.696 177.584 0.335 0.000 1.217 418 A CA -0.261 51.927 52.037 0.251 0.000 0.908 418 A CB 0.952 20.143 19.000 0.319 0.000 1.423 418 A HN 0.303 nan 8.150 nan 0.000 0.459 419 K N 0.055 120.660 120.400 0.343 0.000 2.323 419 K HA 0.555 4.875 4.320 -0.000 0.000 0.259 419 K C -1.946 175.002 176.600 0.580 0.000 0.947 419 K CA -0.045 56.483 56.287 0.401 0.000 0.819 419 K CB 1.355 33.997 32.500 0.237 0.000 1.109 419 K HN 0.426 nan 8.250 nan 0.000 0.429 420 F N 3.443 123.557 119.950 0.273 0.000 2.480 420 F HA 0.316 4.843 4.527 -0.001 0.000 0.329 420 F C -1.864 174.051 175.800 0.191 0.000 1.091 420 F CA -2.793 55.353 58.000 0.244 0.000 0.972 420 F CB 1.488 40.527 39.000 0.066 0.000 1.150 420 F HN 0.327 nan 8.300 nan 0.000 0.467 421 P HA 0.107 nan 4.420 nan 0.000 0.247 421 P C 1.023 178.491 177.300 0.281 0.000 1.756 421 P CA -0.014 63.082 63.100 -0.006 0.000 1.117 421 P CB -0.032 31.461 31.700 -0.344 0.000 1.869 422 I N 2.172 122.878 120.570 0.226 0.000 2.143 422 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 422 I C 1.875 178.070 176.117 0.131 0.000 1.068 422 I CA 1.862 63.243 61.300 0.136 0.000 1.326 422 I CB -1.250 36.774 38.000 0.041 0.000 1.028 422 I HN 0.316 nan 8.210 nan 0.000 0.412 423 K N -1.107 119.396 120.400 0.173 0.000 2.442 423 K HA -0.142 4.178 4.320 -0.000 0.000 0.198 423 K C 1.707 178.325 176.600 0.030 0.000 1.042 423 K CA 0.734 57.029 56.287 0.013 0.000 0.958 423 K CB -0.018 32.414 32.500 -0.113 0.000 0.766 423 K HN 0.485 nan 8.250 nan 0.000 0.474 424 W N 1.125 122.527 121.300 0.170 0.000 3.127 424 W HA 0.114 4.774 4.660 0.000 0.000 0.344 424 W C -0.069 176.621 176.519 0.284 0.000 1.151 424 W CA -0.160 57.339 57.345 0.256 0.000 1.765 424 W CB 0.616 30.182 29.460 0.176 0.000 1.085 424 W HN -0.203 nan 8.180 nan 0.000 0.596 425 T N 1.582 116.327 114.554 0.318 0.000 2.771 425 T HA 0.487 4.837 4.350 -0.000 0.000 0.291 425 T C 0.429 174.904 174.700 -0.374 0.000 0.954 425 T CA -0.283 61.873 62.100 0.092 0.000 1.045 425 T CB 1.888 70.847 68.868 0.152 0.000 0.917 425 T HN -0.021 nan 8.240 nan 0.000 0.484 426 A N 5.363 127.824 122.820 -0.598 0.000 2.466 426 A HA 0.362 4.682 4.320 -0.000 0.000 0.238 426 A C -1.146 175.894 177.584 -0.908 0.000 1.074 426 A CA -1.129 50.179 52.037 -1.215 0.000 0.774 426 A CB -0.136 18.472 19.000 -0.653 0.000 1.015 426 A HN 0.515 nan 8.150 nan 0.000 0.498 427 P HA -0.209 nan 4.420 nan 0.000 0.215 427 P C 1.392 178.408 177.300 -0.473 0.000 1.153 427 P CA 1.666 64.315 63.100 -0.751 0.000 0.853 427 P CB 0.061 30.942 31.700 -1.365 0.000 0.788 428 E N -0.139 119.746 120.200 -0.526 0.000 2.153 428 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 428 E C 1.568 178.007 176.600 -0.269 0.000 0.988 428 E CA 1.544 57.780 56.400 -0.273 0.000 0.811 428 E CB -1.167 28.434 29.700 -0.165 0.000 0.746 428 E HN 0.180 nan 8.360 nan 0.000 0.466 429 S N 1.281 116.727 115.700 -0.424 0.000 2.387 429 S HA 0.033 4.502 4.470 -0.000 0.000 0.226 429 S C 2.199 176.676 174.600 -0.204 0.000 1.026 429 S CA 0.803 58.668 58.200 -0.559 0.000 0.972 429 S CB -0.248 62.310 63.200 -1.069 0.000 0.814 429 S HN 0.176 nan 8.310 nan 0.000 0.477 430 L N 1.110 122.190 121.223 -0.239 0.000 2.027 430 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 430 L C 2.811 179.544 176.870 -0.228 0.000 1.074 430 L CA 1.312 55.988 54.840 -0.273 0.000 0.745 430 L CB -0.629 41.299 42.059 -0.218 0.000 0.898 430 L HN 0.339 nan 8.230 nan 0.000 0.433 431 A N -0.897 121.669 122.820 -0.422 0.000 1.874 431 A HA -0.125 4.194 4.320 -0.000 0.000 0.214 431 A C 1.516 178.718 177.584 -0.637 0.000 1.189 431 A CA 1.267 52.845 52.037 -0.765 0.000 0.615 431 A CB -0.430 17.819 19.000 -1.251 0.000 0.830 431 A HN 0.509 nan 8.150 nan 0.000 0.443 432 Y N -2.094 118.178 120.300 -0.047 0.000 2.588 432 Y HA 0.287 4.837 4.550 -0.001 0.000 0.247 432 Y C 0.791 176.707 175.900 0.026 0.000 1.157 432 Y CA -0.275 57.814 58.100 -0.019 0.000 1.215 432 Y CB 0.377 38.821 38.460 -0.027 0.000 1.245 432 Y HN 0.338 nan 8.280 nan 0.000 0.534 433 N N 1.646 120.431 118.700 0.142 0.000 2.708 433 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 433 N C -0.453 175.190 175.510 0.222 0.000 1.097 433 N CA 0.593 53.806 53.050 0.272 0.000 0.710 433 N CB -0.546 38.159 38.487 0.364 0.000 1.032 433 N HN 0.234 nan 8.380 nan 0.000 0.551 434 K N 0.746 121.162 120.400 0.027 0.000 2.284 434 K HA 0.350 4.669 4.320 -0.000 0.000 0.287 434 K C -0.931 175.571 176.600 -0.164 0.000 1.081 434 K CA 0.016 56.317 56.287 0.023 0.000 0.910 434 K CB -0.007 32.515 32.500 0.036 0.000 1.088 434 K HN 0.077 nan 8.250 nan 0.000 0.478 435 F N 2.040 122.032 119.950 0.071 0.000 2.469 435 F HA 0.517 5.044 4.527 0.000 0.000 0.332 435 F C 0.566 176.402 175.800 0.059 0.000 1.103 435 F CA -0.156 57.881 58.000 0.061 0.000 0.979 435 F CB 1.987 41.018 39.000 0.052 0.000 1.137 435 F HN 0.626 nan 8.300 nan 0.000 0.463 436 S N 1.893 117.736 115.700 0.239 0.000 2.672 436 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 436 S C 0.128 174.847 174.600 0.199 0.000 1.171 436 S CA -0.743 57.560 58.200 0.171 0.000 0.817 436 S CB 0.917 64.177 63.200 0.100 0.000 1.150 436 S HN 0.510 nan 8.310 nan 0.000 0.478 437 I N 1.390 122.066 120.570 0.175 0.000 2.454 437 I HA -0.022 4.148 4.170 -0.000 0.000 0.254 437 I C 1.946 178.188 176.117 0.210 0.000 1.156 437 I CA 1.550 62.993 61.300 0.238 0.000 1.433 437 I CB -0.310 37.820 38.000 0.216 0.000 1.082 437 I HN 0.583 nan 8.210 nan 0.000 0.432 438 K N 0.167 120.640 120.400 0.121 0.000 2.217 438 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 438 K C 2.292 178.978 176.600 0.143 0.000 1.051 438 K CA 1.346 57.679 56.287 0.077 0.000 0.952 438 K CB -0.670 31.856 32.500 0.043 0.000 0.736 438 K HN 0.542 nan 8.250 nan 0.000 0.453 439 S N 1.083 116.877 115.700 0.155 0.000 2.406 439 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 439 S C 1.463 176.262 174.600 0.332 0.000 1.020 439 S CA 0.894 59.200 58.200 0.178 0.000 0.965 439 S CB -0.125 63.094 63.200 0.031 0.000 0.798 439 S HN 0.103 nan 8.310 nan 0.000 0.488 440 D N 1.749 122.369 120.400 0.368 0.000 2.149 440 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 440 D C 2.062 178.696 176.300 0.557 0.000 0.990 440 D CA 0.941 55.230 54.000 0.482 0.000 0.839 440 D CB -0.504 40.621 40.800 0.542 0.000 0.948 440 D HN 0.333 nan 8.370 nan 0.000 0.460 441 V N 0.762 120.847 119.914 0.284 0.000 2.343 441 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 441 V C 2.167 178.426 176.094 0.275 0.000 1.051 441 V CA 1.206 63.500 62.300 -0.010 0.000 1.036 441 V CB -0.437 31.191 31.823 -0.324 0.000 0.654 441 V HN 0.388 nan 8.190 nan 0.000 0.451 442 W N 1.263 122.674 121.300 0.185 0.000 2.335 442 W HA -0.253 4.407 4.660 -0.001 0.000 0.311 442 W C 2.469 179.234 176.519 0.411 0.000 1.213 442 W CA 2.480 60.008 57.345 0.305 0.000 1.274 442 W CB -0.533 29.058 29.460 0.219 0.000 1.148 442 W HN 0.295 nan 8.180 nan 0.000 0.498 443 A N 0.002 123.255 122.820 0.721 0.000 1.933 443 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 443 A C 1.913 179.823 177.584 0.543 0.000 1.175 443 A CA 1.568 54.000 52.037 0.659 0.000 0.628 443 A CB -1.550 17.789 19.000 0.566 0.000 0.814 443 A HN 0.361 nan 8.150 nan 0.000 0.444 444 F N 1.260 121.439 119.950 0.381 0.000 2.134 444 F HA -0.048 4.479 4.527 -0.001 0.000 0.299 444 F C 2.299 178.227 175.800 0.214 0.000 1.097 444 F CA 1.410 59.602 58.000 0.320 0.000 1.264 444 F CB -0.713 38.547 39.000 0.433 0.000 1.001 444 F HN 0.211 nan 8.300 nan 0.000 0.479 445 G N 0.074 108.925 108.800 0.086 0.000 2.476 445 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 445 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 445 G C 1.728 176.697 174.900 0.115 0.000 1.164 445 G CA 1.466 46.411 45.100 -0.258 0.000 0.768 445 G HN 0.352 nan 8.290 nan 0.000 0.560 446 V N 0.824 120.989 119.914 0.418 0.000 2.343 446 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 446 V C 2.656 178.894 176.094 0.240 0.000 1.051 446 V CA 1.554 64.015 62.300 0.269 0.000 1.036 446 V CB -0.585 31.203 31.823 -0.059 0.000 0.654 446 V HN 0.351 nan 8.190 nan 0.000 0.451 447 L N -0.065 121.296 121.223 0.230 0.000 2.046 447 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 447 L C 2.188 179.032 176.870 -0.044 0.000 1.077 447 L CA 1.823 56.757 54.840 0.158 0.000 0.747 447 L CB -0.922 41.190 42.059 0.088 0.000 0.896 447 L HN 0.268 nan 8.230 nan 0.000 0.432 448 L N -1.305 119.755 121.223 -0.271 0.000 2.042 448 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 448 L C 2.274 179.134 176.870 -0.016 0.000 1.076 448 L CA 2.039 56.733 54.840 -0.243 0.000 0.749 448 L CB -0.997 40.866 42.059 -0.328 0.000 0.893 448 L HN 0.561 nan 8.230 nan 0.000 0.432 449 W N 0.592 121.851 121.300 -0.069 0.000 2.358 449 W HA -0.184 4.475 4.660 -0.001 0.000 0.303 449 W C 2.388 178.894 176.519 -0.021 0.000 1.208 449 W CA 1.905 59.250 57.345 0.000 0.000 1.274 449 W CB 0.027 29.542 29.460 0.092 0.000 1.138 449 W HN 0.212 nan 8.180 nan 0.000 0.515 450 E N 0.065 120.443 120.200 0.297 0.000 2.077 450 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 450 E C 2.088 178.664 176.600 -0.039 0.000 0.989 450 E CA 1.834 58.346 56.400 0.186 0.000 0.800 450 E CB -0.472 29.407 29.700 0.299 0.000 0.746 450 E HN 0.375 nan 8.360 nan 0.000 0.452 451 I N 1.045 121.569 120.570 -0.077 0.000 2.142 451 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 451 I C 2.500 178.420 176.117 -0.330 0.000 1.078 451 I CA 1.006 62.196 61.300 -0.183 0.000 1.343 451 I CB -0.301 37.600 38.000 -0.163 0.000 1.046 451 I HN 0.064 nan 8.210 nan 0.000 0.405 452 A N 0.165 122.807 122.820 -0.297 0.000 2.131 452 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 452 A C 2.018 179.358 177.584 -0.408 0.000 1.158 452 A CA 2.103 53.937 52.037 -0.337 0.000 0.665 452 A CB -0.934 17.910 19.000 -0.261 0.000 0.795 452 A HN 0.567 nan 8.150 nan 0.000 0.460 453 T N -6.933 107.340 114.554 -0.469 0.000 3.129 453 T HA 0.299 4.649 4.350 -0.000 0.000 0.267 453 T C 0.206 174.849 174.700 -0.096 0.000 1.018 453 T CA -0.079 61.782 62.100 -0.397 0.000 0.903 453 T CB -0.690 67.697 68.868 -0.801 0.000 1.067 453 T HN 0.445 nan 8.240 nan 0.000 0.549 454 Y N 1.493 121.696 120.300 -0.162 0.000 3.305 454 Y HA -0.127 4.422 4.550 -0.000 0.000 0.212 454 Y C 1.441 177.312 175.900 -0.049 0.000 1.248 454 Y CA 0.982 59.028 58.100 -0.091 0.000 1.359 454 Y CB -2.040 36.365 38.460 -0.093 0.000 1.407 454 Y HN 0.773 nan 8.280 nan 0.000 0.572 455 G N -0.962 107.865 108.800 0.045 0.000 2.142 455 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.225 455 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.225 455 G C 0.253 175.236 174.900 0.138 0.000 1.015 455 G CA -0.050 45.118 45.100 0.112 0.000 0.716 455 G HN 0.412 nan 8.290 nan 0.000 0.508 456 M N 0.733 120.387 119.600 0.089 0.000 2.232 456 M HA 0.339 4.818 4.480 -0.000 0.000 0.321 456 M C 1.260 177.780 176.300 0.367 0.000 1.101 456 M CA 0.254 55.659 55.300 0.175 0.000 1.181 456 M CB 0.904 33.559 32.600 0.091 0.000 1.432 456 M HN 0.241 nan 8.290 nan 0.000 0.457 457 S N 2.956 118.847 115.700 0.318 0.000 2.528 457 S HA 0.347 4.817 4.470 -0.000 0.000 0.277 457 S C -2.195 172.512 174.600 0.180 0.000 1.297 457 S CA -1.549 56.814 58.200 0.271 0.000 1.052 457 S CB 0.461 63.780 63.200 0.199 0.000 0.917 457 S HN 0.335 nan 8.310 nan 0.000 0.492 458 P HA 0.150 nan 4.420 nan 0.000 0.274 458 P C -0.870 176.175 177.300 -0.426 0.000 1.246 458 P CA -0.132 62.539 63.100 -0.715 0.000 0.795 458 P CB -0.094 31.045 31.700 -0.935 0.000 1.006 459 Y N -2.665 117.286 120.300 -0.581 0.000 2.980 459 Y HA -0.169 4.381 4.550 -0.001 0.000 0.199 459 Y C -1.658 174.157 175.900 -0.142 0.000 1.319 459 Y CA -0.379 57.545 58.100 -0.294 0.000 0.877 459 Y CB -2.649 35.666 38.460 -0.241 0.000 1.259 459 Y HN 0.358 nan 8.280 nan 0.000 0.437 460 P HA 0.143 nan 4.420 nan 0.000 0.263 460 P C 1.159 178.495 177.300 0.061 0.000 1.195 460 P CA 1.812 64.953 63.100 0.069 0.000 0.762 460 P CB 0.877 32.648 31.700 0.119 0.000 0.799 461 G N 2.904 111.736 108.800 0.053 0.000 2.184 461 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 461 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 461 G C 0.147 175.057 174.900 0.015 0.000 0.975 461 G CA -0.226 44.894 45.100 0.035 0.000 0.642 461 G HN 0.518 nan 8.290 nan 0.000 0.536 462 I N 1.559 122.140 120.570 0.017 0.000 2.325 462 I HA 0.192 4.361 4.170 -0.000 0.000 0.291 462 I C 0.432 176.532 176.117 -0.030 0.000 1.019 462 I CA -0.811 60.477 61.300 -0.019 0.000 1.302 462 I CB 1.017 39.002 38.000 -0.025 0.000 1.401 462 I HN 0.021 nan 8.210 nan 0.000 0.485 463 D N 6.456 126.832 120.400 -0.040 0.000 2.661 463 D HA -0.104 4.536 4.640 -0.000 0.000 0.244 463 D C 1.122 177.389 176.300 -0.055 0.000 1.196 463 D CA 0.599 54.576 54.000 -0.037 0.000 0.881 463 D CB 0.773 41.548 40.800 -0.042 0.000 1.141 463 D HN 0.445 nan 8.370 nan 0.000 0.530 464 L N 3.173 124.375 121.223 -0.035 0.000 2.089 464 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 464 L C 2.389 179.232 176.870 -0.047 0.000 1.079 464 L CA 1.756 56.571 54.840 -0.042 0.000 0.758 464 L CB -0.536 41.525 42.059 0.002 0.000 0.891 464 L HN 0.496 nan 8.230 nan 0.000 0.433 465 S N -1.675 114.007 115.700 -0.030 0.000 2.555 465 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 465 S C 1.588 176.171 174.600 -0.029 0.000 0.978 465 S CA 0.472 58.658 58.200 -0.023 0.000 0.934 465 S CB -0.007 63.182 63.200 -0.017 0.000 0.766 465 S HN 0.522 nan 8.310 nan 0.000 0.533 466 Q N -0.057 119.711 119.800 -0.053 0.000 2.247 466 Q HA 0.254 4.594 4.340 -0.000 0.000 0.211 466 Q C 1.572 177.516 176.000 -0.092 0.000 0.861 466 Q CA 0.048 55.813 55.803 -0.063 0.000 0.949 466 Q CB 0.395 29.085 28.738 -0.081 0.000 1.115 466 Q HN 0.460 nan 8.270 nan 0.000 0.507 467 V N 0.258 120.095 119.914 -0.128 0.000 2.270 467 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 467 V C 1.842 177.864 176.094 -0.120 0.000 1.043 467 V CA 1.975 64.134 62.300 -0.236 0.000 1.014 467 V CB -0.588 31.010 31.823 -0.375 0.000 0.645 467 V HN 0.422 nan 8.190 nan 0.000 0.447 468 Y N 1.191 121.410 120.300 -0.136 0.000 2.128 468 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 468 Y C 2.579 178.479 175.900 -0.000 0.000 1.154 468 Y CA 2.254 60.315 58.100 -0.064 0.000 1.149 468 Y CB -0.161 38.255 38.460 -0.074 0.000 0.976 468 Y HN 0.358 nan 8.280 nan 0.000 0.505 469 E N 0.214 120.513 120.200 0.165 0.000 2.070 469 E HA -0.268 4.081 4.350 -0.000 0.000 0.197 469 E C 2.201 178.778 176.600 -0.039 0.000 1.004 469 E CA 1.786 58.227 56.400 0.069 0.000 0.805 469 E CB -0.400 29.329 29.700 0.048 0.000 0.744 469 E HN 0.507 nan 8.360 nan 0.000 0.451 470 L N 0.574 121.765 121.223 -0.053 0.000 2.017 470 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 470 L C 2.489 179.385 176.870 0.043 0.000 1.073 470 L CA 0.954 55.775 54.840 -0.032 0.000 0.745 470 L CB -0.338 41.660 42.059 -0.102 0.000 0.894 470 L HN 0.180 nan 8.230 nan 0.000 0.432 471 L N -0.544 120.691 121.223 0.019 0.000 2.046 471 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 471 L C 2.562 179.426 176.870 -0.010 0.000 1.077 471 L CA 1.339 56.245 54.840 0.110 0.000 0.747 471 L CB -0.500 41.647 42.059 0.145 0.000 0.896 471 L HN 0.343 nan 8.230 nan 0.000 0.432 472 E N 0.662 120.713 120.200 -0.248 0.000 2.204 472 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 472 E C 1.416 177.739 176.600 -0.461 0.000 0.990 472 E CA 0.938 56.942 56.400 -0.660 0.000 0.821 472 E CB 0.227 29.660 29.700 -0.445 0.000 0.750 472 E HN 0.392 nan 8.360 nan 0.000 0.477 473 K N 0.302 120.575 120.400 -0.212 0.000 2.446 473 K HA 0.021 4.340 4.320 -0.000 0.000 0.203 473 K C -0.502 176.061 176.600 -0.063 0.000 1.027 473 K CA 0.358 56.568 56.287 -0.129 0.000 1.166 473 K CB 0.616 33.076 32.500 -0.067 0.000 0.869 473 K HN 0.041 nan 8.250 nan 0.000 0.504 474 D N -0.879 119.482 120.400 -0.065 0.000 3.070 474 D HA -0.230 4.410 4.640 -0.000 0.000 0.210 474 D C -0.518 175.826 176.300 0.074 0.000 1.103 474 D CA 0.823 54.824 54.000 0.002 0.000 0.980 474 D CB -1.579 39.206 40.800 -0.024 0.000 1.100 474 D HN 0.345 nan 8.370 nan 0.000 0.423 475 Y N 1.780 122.078 120.300 -0.003 0.000 2.425 475 Y HA 0.314 4.863 4.550 -0.001 0.000 0.331 475 Y C 0.643 176.568 175.900 0.042 0.000 1.157 475 Y CA 0.377 58.489 58.100 0.020 0.000 1.372 475 Y CB 0.488 38.952 38.460 0.006 0.000 1.253 475 Y HN -0.169 nan 8.280 nan 0.000 0.536 476 R N 5.689 125.762 120.500 -0.710 0.000 2.808 476 R HA 0.354 4.693 4.340 -0.000 0.000 0.272 476 R C -0.766 175.020 176.300 -0.857 0.000 0.995 476 R CA -1.237 54.515 56.100 -0.580 0.000 0.917 476 R CB 1.682 31.882 30.300 -0.166 0.000 1.217 476 R HN 0.845 nan 8.270 nan 0.000 0.471 477 M N 2.009 121.208 119.600 -0.668 0.000 2.245 477 M HA -0.031 4.449 4.480 -0.000 0.000 0.335 477 M C 1.002 177.294 176.300 -0.013 0.000 1.155 477 M CA 0.834 55.856 55.300 -0.464 0.000 1.055 477 M CB 0.168 32.245 32.600 -0.870 0.000 1.670 477 M HN 0.446 nan 8.290 nan 0.000 0.447 478 E N 3.084 123.303 120.200 0.032 0.000 2.374 478 E HA 0.203 4.553 4.350 -0.000 0.000 0.260 478 E C -0.348 176.224 176.600 -0.046 0.000 1.101 478 E CA -0.870 55.544 56.400 0.022 0.000 0.907 478 E CB 0.715 30.415 29.700 0.001 0.000 1.014 478 E HN 0.558 nan 8.360 nan 0.000 0.427 479 R N 2.327 122.420 120.500 -0.677 0.000 2.486 479 R HA 0.059 4.398 4.340 -0.000 0.000 0.303 479 R C -1.998 174.158 176.300 -0.241 0.000 0.958 479 R CA -1.009 54.602 56.100 -0.815 0.000 1.077 479 R CB -0.032 29.641 30.300 -1.045 0.000 0.921 479 R HN 0.434 nan 8.270 nan 0.000 0.406 480 P HA -0.066 nan 4.420 nan 0.000 0.270 480 P C -0.979 176.240 177.300 -0.136 0.000 1.223 480 P CA -0.142 62.859 63.100 -0.165 0.000 0.785 480 P CB 0.465 31.947 31.700 -0.364 0.000 0.923 481 E N 0.827 120.963 120.200 -0.107 0.000 2.417 481 E HA 0.195 4.545 4.350 -0.000 0.000 0.261 481 E C 0.953 177.514 176.600 -0.064 0.000 1.000 481 E CA 0.750 57.107 56.400 -0.072 0.000 0.919 481 E CB -0.694 28.975 29.700 -0.051 0.000 0.955 481 E HN 0.738 nan 8.360 nan 0.000 0.455 482 G N 3.404 112.175 108.800 -0.049 0.000 2.179 482 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 482 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 482 G C 0.251 175.135 174.900 -0.026 0.000 0.977 482 G CA 0.051 45.133 45.100 -0.031 0.000 0.641 482 G HN 0.711 nan 8.290 nan 0.000 0.533 483 C N 2.613 121.886 119.300 -0.044 0.000 2.566 483 C HA 0.595 5.055 4.460 -0.000 0.000 0.393 483 C C -1.175 173.836 174.990 0.036 0.000 1.309 483 C CA -1.924 57.084 59.018 -0.016 0.000 1.801 483 C CB -0.039 27.676 27.740 -0.041 0.000 2.493 483 C HN 0.373 nan 8.230 nan 0.000 0.575 484 P HA 0.035 nan 4.420 nan 0.000 0.265 484 P C 0.520 177.897 177.300 0.128 0.000 1.187 484 P CA 0.591 63.783 63.100 0.153 0.000 0.766 484 P CB 0.511 32.410 31.700 0.331 0.000 0.820 485 E N 3.196 123.452 120.200 0.094 0.000 2.153 485 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 485 E C 1.391 178.027 176.600 0.061 0.000 0.988 485 E CA 1.720 58.173 56.400 0.088 0.000 0.811 485 E CB -0.307 29.425 29.700 0.053 0.000 0.746 485 E HN 0.284 nan 8.360 nan 0.000 0.466 486 K N -0.461 119.937 120.400 -0.003 0.000 2.097 486 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 486 K C 2.020 178.573 176.600 -0.079 0.000 1.050 486 K CA 1.147 57.375 56.287 -0.099 0.000 0.938 486 K CB 0.017 32.366 32.500 -0.252 0.000 0.718 486 K HN 0.072 nan 8.250 nan 0.000 0.442 487 V N 0.489 120.425 119.914 0.037 0.000 2.358 487 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 487 V C 2.026 178.141 176.094 0.035 0.000 1.047 487 V CA 1.532 63.882 62.300 0.083 0.000 1.035 487 V CB -0.557 31.395 31.823 0.214 0.000 0.658 487 V HN 0.270 nan 8.190 nan 0.000 0.452 488 Y N 1.279 121.543 120.300 -0.060 0.000 2.242 488 Y HA -0.183 4.366 4.550 -0.001 0.000 0.291 488 Y C 2.476 178.283 175.900 -0.155 0.000 1.137 488 Y CA 1.760 59.803 58.100 -0.095 0.000 1.181 488 Y CB -0.229 38.208 38.460 -0.038 0.000 0.989 488 Y HN 0.370 nan 8.280 nan 0.000 0.527 489 E N -0.533 119.558 120.200 -0.181 0.000 2.085 489 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 489 E C 2.011 178.409 176.600 -0.338 0.000 0.994 489 E CA 1.307 57.548 56.400 -0.265 0.000 0.801 489 E CB -0.364 29.240 29.700 -0.160 0.000 0.743 489 E HN 0.351 nan 8.360 nan 0.000 0.453 490 L N 0.644 121.684 121.223 -0.305 0.000 2.027 490 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 490 L C 2.086 178.681 176.870 -0.459 0.000 1.074 490 L CA 1.678 56.317 54.840 -0.336 0.000 0.745 490 L CB -0.435 41.432 42.059 -0.320 0.000 0.898 490 L HN 0.181 nan 8.230 nan 0.000 0.433 491 M N -1.044 118.212 119.600 -0.573 0.000 2.073 491 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 491 M C 2.251 177.744 176.300 -1.345 0.000 1.070 491 M CA 1.671 56.327 55.300 -1.073 0.000 1.103 491 M CB -0.567 31.383 32.600 -1.083 0.000 1.321 491 M HN 0.169 nan 8.290 nan 0.000 0.405 492 R N 0.263 120.193 120.500 -0.951 0.000 2.120 492 R HA -0.042 4.297 4.340 -0.000 0.000 0.234 492 R C 2.245 178.311 176.300 -0.390 0.000 1.123 492 R CA 1.605 57.348 56.100 -0.595 0.000 0.975 492 R CB -1.248 28.748 30.300 -0.507 0.000 0.866 492 R HN 0.472 nan 8.270 nan 0.000 0.446 493 A N 0.604 123.192 122.820 -0.386 0.000 1.898 493 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 493 A C 2.553 179.989 177.584 -0.248 0.000 1.181 493 A CA 1.489 53.372 52.037 -0.255 0.000 0.620 493 A CB -0.859 18.000 19.000 -0.234 0.000 0.819 493 A HN 0.402 nan 8.150 nan 0.000 0.442 494 C N -2.163 116.902 119.300 -0.392 0.000 2.410 494 C HA -0.118 4.341 4.460 -0.000 0.000 0.281 494 C C 1.479 176.312 174.990 -0.262 0.000 1.318 494 C CA 0.008 58.820 59.018 -0.343 0.000 1.776 494 C CB -1.481 25.976 27.740 -0.471 0.000 1.942 494 C HN 0.803 nan 8.230 nan 0.000 0.508 495 W N 0.745 121.774 121.300 -0.452 0.000 3.194 495 W HA 0.296 4.956 4.660 -0.001 0.000 0.408 495 W C 0.493 176.905 176.519 -0.179 0.000 1.072 495 W CA -0.629 56.233 57.345 -0.805 0.000 1.953 495 W CB -1.128 27.728 29.460 -1.007 0.000 1.091 495 W HN 0.399 nan 8.180 nan 0.000 0.699 496 Q N 0.318 120.228 119.800 0.184 0.000 2.330 496 Q HA -0.119 4.221 4.340 -0.000 0.000 0.279 496 Q C 1.503 177.766 176.000 0.439 0.000 1.024 496 Q CA 0.214 56.171 55.803 0.257 0.000 0.900 496 Q CB 1.087 29.908 28.738 0.139 0.000 1.221 496 Q HN 0.353 nan 8.270 nan 0.000 0.396 497 W N 3.985 125.428 121.300 0.239 0.000 2.317 497 W HA -0.217 4.443 4.660 0.001 0.000 0.318 497 W C 0.528 177.129 176.519 0.135 0.000 1.227 497 W CA 1.256 58.717 57.345 0.193 0.000 1.269 497 W CB 0.130 29.648 29.460 0.097 0.000 1.155 497 W HN 0.605 nan 8.180 nan 0.000 0.484 498 N N 1.081 119.914 118.700 0.221 0.000 2.442 498 N HA 0.053 4.792 4.740 -0.000 0.000 0.265 498 N C -1.872 173.668 175.510 0.050 0.000 1.138 498 N CA -1.365 51.739 53.050 0.090 0.000 0.956 498 N CB 1.215 39.791 38.487 0.148 0.000 1.067 498 N HN -0.177 nan 8.380 nan 0.000 0.474 499 P HA -0.149 nan 4.420 nan 0.000 0.216 499 P C 0.961 178.276 177.300 0.024 0.000 1.150 499 P CA 1.434 64.542 63.100 0.014 0.000 0.843 499 P CB 0.031 31.721 31.700 -0.017 0.000 0.787 500 S N -1.701 114.011 115.700 0.020 0.000 2.507 500 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 500 S C 1.442 176.051 174.600 0.015 0.000 0.988 500 S CA 1.047 59.256 58.200 0.015 0.000 0.944 500 S CB -0.944 62.266 63.200 0.016 0.000 0.762 500 S HN 0.070 nan 8.310 nan 0.000 0.526 501 D N 1.507 121.925 120.400 0.031 0.000 2.347 501 D HA 0.134 4.773 4.640 -0.000 0.000 0.213 501 D C 0.672 176.974 176.300 0.003 0.000 0.985 501 D CA 0.271 54.287 54.000 0.026 0.000 0.879 501 D CB 0.054 40.889 40.800 0.058 0.000 0.919 501 D HN 0.488 nan 8.370 nan 0.000 0.526 502 R N 1.472 121.974 120.500 0.002 0.000 2.539 502 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 502 R C -2.132 174.116 176.300 -0.086 0.000 1.077 502 R CA -1.297 54.781 56.100 -0.036 0.000 1.097 502 R CB 0.250 30.546 30.300 -0.006 0.000 1.018 502 R HN 0.025 nan 8.270 nan 0.000 0.483 503 P HA -0.012 nan 4.420 nan 0.000 0.272 503 P C -0.503 176.673 177.300 -0.208 0.000 1.230 503 P CA -0.348 62.660 63.100 -0.153 0.000 0.788 503 P CB 0.865 32.458 31.700 -0.178 0.000 0.949 504 S N 0.426 116.032 115.700 -0.157 0.000 2.614 504 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 504 S C 1.077 175.558 174.600 -0.199 0.000 1.303 504 S CA -0.328 57.778 58.200 -0.157 0.000 1.000 504 S CB -0.172 63.004 63.200 -0.040 0.000 0.935 504 S HN 0.306 nan 8.310 nan 0.000 0.551 505 F N 0.809 120.726 119.950 -0.055 0.000 2.216 505 F HA 0.003 4.530 4.527 0.000 0.000 0.300 505 F C 2.769 178.549 175.800 -0.034 0.000 1.085 505 F CA 1.139 59.084 58.000 -0.092 0.000 1.326 505 F CB -0.698 38.234 39.000 -0.115 0.000 1.027 505 F HN 0.781 nan 8.300 nan 0.000 0.497 506 A N 0.216 123.129 122.820 0.155 0.000 1.883 506 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 506 A C 2.037 179.679 177.584 0.097 0.000 1.186 506 A CA 2.086 54.195 52.037 0.120 0.000 0.624 506 A CB -0.768 18.280 19.000 0.080 0.000 0.822 506 A HN 0.414 nan 8.150 nan 0.000 0.444 507 E N -0.463 119.752 120.200 0.025 0.000 2.106 507 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 507 E C 1.879 178.443 176.600 -0.059 0.000 0.984 507 E CA 1.041 57.427 56.400 -0.024 0.000 0.806 507 E CB -0.245 29.417 29.700 -0.063 0.000 0.750 507 E HN 0.697 nan 8.360 nan 0.000 0.458 508 I N 0.738 121.265 120.570 -0.071 0.000 2.179 508 I HA -0.316 3.853 4.170 -0.000 0.000 0.242 508 I C 2.670 178.779 176.117 -0.013 0.000 1.088 508 I CA 1.324 62.548 61.300 -0.127 0.000 1.357 508 I CB -0.408 37.516 38.000 -0.127 0.000 1.051 508 I HN 0.290 nan 8.210 nan 0.000 0.409 509 H N 0.596 119.712 119.070 0.077 0.000 2.387 509 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 509 H C 2.217 177.640 175.328 0.158 0.000 1.090 509 H CA 1.892 58.059 56.048 0.197 0.000 1.332 509 H CB 0.250 30.103 29.762 0.151 0.000 1.386 509 H HN 0.266 nan 8.280 nan 0.000 0.516 510 Q N 0.872 120.698 119.800 0.044 0.000 2.119 510 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 510 Q C 2.387 178.346 176.000 -0.068 0.000 0.972 510 Q CA 1.732 57.521 55.803 -0.022 0.000 0.847 510 Q CB -0.528 28.222 28.738 0.020 0.000 0.903 510 Q HN 0.501 nan 8.270 nan 0.000 0.433 511 A N -0.577 122.170 122.820 -0.122 0.000 1.940 511 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 511 A C 1.782 179.261 177.584 -0.176 0.000 1.176 511 A CA 1.468 53.382 52.037 -0.206 0.000 0.631 511 A CB -0.882 17.920 19.000 -0.329 0.000 0.814 511 A HN 0.455 nan 8.150 nan 0.000 0.446 512 F N 0.598 120.519 119.950 -0.047 0.000 2.293 512 F HA -0.059 4.468 4.527 0.000 0.000 0.300 512 F C 2.314 178.115 175.800 0.002 0.000 1.086 512 F CA 1.392 59.395 58.000 0.003 0.000 1.375 512 F CB -0.150 38.866 39.000 0.026 0.000 1.045 512 F HN 0.569 nan 8.300 nan 0.000 0.516 513 E N -1.018 119.239 120.200 0.095 0.000 2.481 513 E HA 0.050 4.400 4.350 -0.000 0.000 0.198 513 E C 0.755 177.380 176.600 0.042 0.000 1.027 513 E CA 0.902 57.334 56.400 0.053 0.000 0.900 513 E CB -0.408 29.272 29.700 -0.033 0.000 0.993 513 E HN 0.369 nan 8.360 nan 0.000 0.482 514 T N -2.661 111.901 114.554 0.015 0.000 3.111 514 T HA 0.235 4.585 4.350 -0.000 0.000 0.284 514 T C 1.425 176.091 174.700 -0.057 0.000 0.983 514 T CA -0.426 61.668 62.100 -0.010 0.000 0.900 514 T CB 0.135 68.986 68.868 -0.028 0.000 1.132 514 T HN 0.032 nan 8.240 nan 0.000 0.531 515 M N 0.576 120.125 119.600 -0.085 0.000 2.099 515 M HA 0.272 4.752 4.480 -0.000 0.000 0.262 515 M C 0.010 176.039 176.300 -0.453 0.000 1.067 515 M CA 1.664 56.769 55.300 -0.324 0.000 1.124 515 M CB 0.019 32.364 32.600 -0.424 0.000 1.353 515 M HN 0.287 nan 8.290 nan 0.000 0.410 516 F N 0.184 120.152 119.950 0.029 0.000 2.963 516 F HA 0.178 4.705 4.527 -0.000 0.000 0.321 516 F C 1.650 177.459 175.800 0.015 0.000 1.234 516 F CA -0.469 57.545 58.000 0.023 0.000 1.296 516 F CB -0.078 38.942 39.000 0.033 0.000 0.981 516 F HN 0.292 nan 8.300 nan 0.000 0.507 517 Q N -0.331 119.527 119.800 0.097 0.000 2.212 517 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 517 Q C 0.895 176.927 176.000 0.055 0.000 0.950 517 Q CA 1.160 57.004 55.803 0.068 0.000 0.863 517 Q CB -0.188 28.570 28.738 0.032 0.000 0.944 517 Q HN 0.480 nan 8.270 nan 0.000 0.465 518 E N 0.449 120.674 120.200 0.042 0.000 2.479 518 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 518 E C -0.419 176.216 176.600 0.058 0.000 1.049 518 E CA -0.103 56.318 56.400 0.034 0.000 0.870 518 E CB 0.873 30.578 29.700 0.009 0.000 0.944 518 E HN 0.095 nan 8.360 nan 0.000 0.492 519 S N -0.138 115.627 115.700 0.108 0.000 2.578 519 S HA 0.098 4.568 4.470 -0.000 0.000 0.285 519 S C -0.921 173.807 174.600 0.213 0.000 1.126 519 S CA -0.639 57.642 58.200 0.135 0.000 0.878 519 S CB 1.564 64.842 63.200 0.130 0.000 1.091 519 S HN 0.102 nan 8.310 nan 0.000 0.450 520 S N 2.923 118.690 115.700 0.112 0.000 2.572 520 S HA 0.272 4.742 4.470 -0.000 0.000 0.279 520 S C 1.383 175.936 174.600 -0.078 0.000 1.341 520 S CA -0.066 58.149 58.200 0.025 0.000 1.043 520 S CB 0.256 63.446 63.200 -0.017 0.000 0.887 520 S HN 0.733 nan 8.310 nan 0.000 0.516 521 I N 3.827 124.131 120.570 -0.444 0.000 2.286 521 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 521 I C 2.117 178.029 176.117 -0.342 0.000 1.104 521 I CA 1.418 62.206 61.300 -0.853 0.000 1.397 521 I CB -0.405 36.719 38.000 -1.461 0.000 1.072 521 I HN 0.730 nan 8.210 nan 0.000 0.417 522 S N 0.800 116.364 115.700 -0.228 0.000 2.419 522 S HA -0.172 4.297 4.470 -0.000 0.000 0.233 522 S C 1.462 176.019 174.600 -0.071 0.000 1.016 522 S CA 1.398 59.524 58.200 -0.123 0.000 0.974 522 S CB -0.394 62.750 63.200 -0.094 0.000 0.786 522 S HN 0.544 nan 8.310 nan 0.000 0.492 523 D N 1.333 121.699 120.400 -0.057 0.000 2.103 523 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 523 D C 2.014 178.318 176.300 0.006 0.000 0.978 523 D CA 0.881 54.872 54.000 -0.015 0.000 0.829 523 D CB -0.279 40.523 40.800 0.003 0.000 0.981 523 D HN 0.448 nan 8.370 nan 0.000 0.464 524 E N 0.294 120.511 120.200 0.029 0.000 2.153 524 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 524 E C 2.223 178.850 176.600 0.045 0.000 0.988 524 E CA 0.403 56.850 56.400 0.078 0.000 0.811 524 E CB 0.203 30.029 29.700 0.208 0.000 0.746 524 E HN 0.085 nan 8.360 nan 0.000 0.466 525 V N 1.208 121.124 119.914 0.005 0.000 2.295 525 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 525 V C 2.295 178.385 176.094 -0.006 0.000 1.049 525 V CA 1.955 64.251 62.300 -0.006 0.000 1.024 525 V CB -0.353 31.451 31.823 -0.032 0.000 0.648 525 V HN 0.162 nan 8.190 nan 0.000 0.447 526 E N 0.382 120.576 120.200 -0.010 0.000 2.106 526 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 526 E C 2.238 178.837 176.600 -0.002 0.000 0.984 526 E CA 1.211 57.605 56.400 -0.009 0.000 0.806 526 E CB -0.313 29.380 29.700 -0.012 0.000 0.750 526 E HN 0.446 nan 8.360 nan 0.000 0.458 527 K N 0.428 120.831 120.400 0.006 0.000 2.032 527 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 527 K C 1.737 178.341 176.600 0.007 0.000 1.048 527 K CA 1.496 57.789 56.287 0.010 0.000 0.927 527 K CB -0.036 32.477 32.500 0.022 0.000 0.712 527 K HN 0.084 nan 8.250 nan 0.000 0.441 528 E N 0.803 121.009 120.200 0.009 0.000 2.150 528 E HA -0.063 4.286 4.350 -0.000 0.000 0.193 528 E C 1.247 177.842 176.600 -0.008 0.000 0.985 528 E CA 0.446 56.847 56.400 0.001 0.000 0.814 528 E CB -0.081 29.620 29.700 0.003 0.000 0.752 528 E HN 0.301 nan 8.360 nan 0.000 0.466 529 L N 0.000 121.218 121.223 -0.009 0.000 2.949 529 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 529 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 529 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 529 L HN 0.000 nan 8.230 nan 0.000 0.502