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 3ik3_1_B DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEDT DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIIIEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSRL MTGDTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELGKR 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 228 G C 0.000 174.842 174.900 -0.097 0.000 0.946 228 G CA 0.000 44.953 45.100 -0.244 0.000 0.502 229 S N -0.251 115.432 115.700 -0.028 0.000 2.579 229 S HA 0.558 5.029 4.470 0.003 0.000 0.272 229 S C -2.155 172.490 174.600 0.074 0.000 1.141 229 S CA -0.727 57.488 58.200 0.024 0.000 0.843 229 S CB 2.405 65.623 63.200 0.031 0.000 1.122 229 S HN -0.086 nan 8.310 nan 0.000 0.468 230 P HA -0.066 nan 4.420 nan 0.000 0.217 230 P C 0.381 177.724 177.300 0.073 0.000 1.148 230 P CA 1.173 64.307 63.100 0.057 0.000 0.828 230 P CB 0.068 31.790 31.700 0.037 0.000 0.783 231 N N -2.444 116.305 118.700 0.082 0.000 2.273 231 N HA 0.013 4.754 4.740 0.003 0.000 0.231 231 N C -0.375 175.193 175.510 0.097 0.000 1.134 231 N CA -0.495 52.596 53.050 0.068 0.000 0.856 231 N CB 0.059 38.573 38.487 0.045 0.000 1.068 231 N HN 0.024 nan 8.380 nan 0.000 0.510 232 Y N 1.513 121.818 120.300 0.008 0.000 2.411 232 Y HA 0.138 4.690 4.550 0.003 0.000 0.333 232 Y C -0.489 175.417 175.900 0.010 0.000 1.186 232 Y CA 0.171 58.276 58.100 0.008 0.000 1.381 232 Y CB 0.578 39.039 38.460 0.002 0.000 1.273 232 Y HN 0.055 nan 8.280 nan 0.000 0.546 233 D N 5.630 125.565 120.400 -0.775 0.000 2.863 233 D HA 0.118 4.759 4.640 0.003 0.000 0.245 233 D C 0.167 175.909 176.300 -0.930 0.000 1.211 233 D CA -0.559 53.059 54.000 -0.636 0.000 0.888 233 D CB 1.538 42.195 40.800 -0.238 0.000 1.483 233 D HN 0.801 nan 8.370 nan 0.000 0.533 234 K N 2.075 122.029 120.400 -0.744 0.000 2.209 234 K HA -0.119 4.202 4.320 0.003 0.000 0.204 234 K C 1.031 177.359 176.600 -0.453 0.000 1.048 234 K CA 0.790 56.740 56.287 -0.562 0.000 0.940 234 K CB -0.019 32.255 32.500 -0.377 0.000 0.729 234 K HN 0.435 nan 8.250 nan 0.000 0.451 235 W N 1.909 123.096 121.300 -0.189 0.000 2.812 235 W HA 0.145 4.807 4.660 0.004 0.000 0.263 235 W C 0.360 176.800 176.519 -0.133 0.000 1.284 235 W CA -0.629 56.640 57.345 -0.127 0.000 1.430 235 W CB 0.515 29.911 29.460 -0.107 0.000 1.088 235 W HN -0.102 nan 8.180 nan 0.000 0.623 236 E N 1.193 121.412 120.200 0.031 0.000 2.316 236 E HA 0.208 4.559 4.350 0.003 0.000 0.275 236 E C -0.218 176.374 176.600 -0.014 0.000 1.029 236 E CA 0.449 56.844 56.400 -0.008 0.000 0.871 236 E CB 1.003 30.669 29.700 -0.057 0.000 1.022 236 E HN 0.087 nan 8.360 nan 0.000 0.418 237 M N 1.537 121.132 119.600 -0.008 0.000 2.664 237 M HA 0.230 4.711 4.480 0.003 0.000 0.314 237 M C 0.057 176.350 176.300 -0.011 0.000 1.200 237 M CA -0.949 54.351 55.300 -0.000 0.000 0.916 237 M CB 1.670 34.239 32.600 -0.051 0.000 1.717 237 M HN 0.094 nan 8.290 nan 0.000 0.470 238 E N 1.424 121.635 120.200 0.019 0.000 2.290 238 E HA 0.140 4.492 4.350 0.003 0.000 0.277 238 E C 0.426 177.017 176.600 -0.015 0.000 1.035 238 E CA 0.063 56.463 56.400 -0.001 0.000 0.873 238 E CB 0.803 30.525 29.700 0.036 0.000 1.029 238 E HN 0.558 nan 8.360 nan 0.000 0.419 239 R N 1.218 121.655 120.500 -0.105 0.000 2.154 239 R HA -0.139 4.203 4.340 0.003 0.000 0.248 239 R C 1.642 177.973 176.300 0.052 0.000 1.155 239 R CA 1.713 57.736 56.100 -0.128 0.000 0.979 239 R CB -0.230 29.872 30.300 -0.331 0.000 0.869 239 R HN 0.448 nan 8.270 nan 0.000 0.452 240 T N 0.881 115.456 114.554 0.034 0.000 3.025 240 T HA -0.089 4.263 4.350 0.003 0.000 0.270 240 T C 0.813 175.577 174.700 0.107 0.000 1.126 240 T CA 1.093 63.232 62.100 0.064 0.000 1.105 240 T CB -0.167 68.728 68.868 0.046 0.000 0.884 240 T HN 0.228 nan 8.240 nan 0.000 0.522 241 D N 0.610 121.089 120.400 0.132 0.000 2.312 241 D HA 0.020 4.661 4.640 0.003 0.000 0.211 241 D C 0.343 176.784 176.300 0.235 0.000 0.964 241 D CA 0.624 54.752 54.000 0.214 0.000 0.877 241 D CB 0.144 41.099 40.800 0.259 0.000 0.924 241 D HN 0.333 nan 8.370 nan 0.000 0.515 242 I N 1.138 121.814 120.570 0.177 0.000 2.389 242 I HA 0.112 4.284 4.170 0.003 0.000 0.288 242 I C 0.089 176.278 176.117 0.120 0.000 0.999 242 I CA -0.329 61.066 61.300 0.159 0.000 1.129 242 I CB 1.503 39.592 38.000 0.148 0.000 1.288 242 I HN -0.384 nan 8.210 nan 0.000 0.444 243 T N 7.147 121.759 114.554 0.096 0.000 2.752 243 T HA 0.313 4.665 4.350 0.003 0.000 0.295 243 T C 0.572 175.282 174.700 0.017 0.000 0.923 243 T CA -0.356 61.778 62.100 0.056 0.000 1.112 243 T CB 0.251 69.150 68.868 0.051 0.000 0.884 243 T HN 0.250 nan 8.240 nan 0.000 0.525 244 M N 4.098 123.696 119.600 -0.003 0.000 2.216 244 M HA 0.390 4.872 4.480 0.003 0.000 0.356 244 M C 0.565 176.852 176.300 -0.023 0.000 1.205 244 M CA 0.020 55.286 55.300 -0.057 0.000 1.122 244 M CB 1.009 33.537 32.600 -0.119 0.000 1.571 244 M HN 0.588 nan 8.290 nan 0.000 0.464 245 K N 1.106 121.497 120.400 -0.015 0.000 2.041 245 K HA 0.402 4.723 4.320 0.003 0.000 0.277 245 K C -0.316 176.357 176.600 0.120 0.000 0.965 245 K CA -0.776 55.536 56.287 0.042 0.000 1.138 245 K CB 0.368 32.880 32.500 0.020 0.000 3.194 245 K HN 0.750 nan 8.250 nan 0.000 1.085 246 H N 0.626 119.750 119.070 0.090 0.000 2.607 246 H HA 0.253 4.810 4.556 0.003 0.000 0.367 246 H C -0.390 174.993 175.328 0.092 0.000 1.181 246 H CA -0.740 55.372 56.048 0.106 0.000 1.402 246 H CB 0.661 30.442 29.762 0.032 0.000 1.474 246 H HN 0.153 nan 8.280 nan 0.000 0.596 247 K N 2.061 122.477 120.400 0.027 0.000 2.350 247 K HA 0.130 4.452 4.320 0.003 0.000 0.279 247 K C -0.515 176.033 176.600 -0.086 0.000 1.027 247 K CA -0.374 55.695 56.287 -0.363 0.000 0.969 247 K CB 0.442 32.689 32.500 -0.421 0.000 0.954 247 K HN 0.538 nan 8.250 nan 0.000 0.474 248 L N 2.893 124.047 121.223 -0.116 0.000 2.397 248 L HA 0.145 4.486 4.340 0.003 0.000 0.271 248 L C 1.251 178.241 176.870 0.200 0.000 1.148 248 L CA 0.357 55.246 54.840 0.082 0.000 0.825 248 L CB 0.830 42.897 42.059 0.013 0.000 1.117 248 L HN 1.096 nan 8.230 nan 0.000 0.456 249 G N 2.186 111.126 108.800 0.232 0.000 2.283 249 G HA2 -0.219 3.742 3.960 0.003 0.000 0.280 249 G HA3 -0.219 3.742 3.960 0.003 0.000 0.280 249 G C 0.932 175.832 174.900 -0.000 0.000 1.029 249 G CA 0.658 45.847 45.100 0.149 0.000 0.840 249 G HN 1.394 nan 8.290 nan 0.000 0.505 250 G N -1.486 107.326 108.800 0.021 0.000 2.233 250 G HA2 0.226 4.188 3.960 0.003 0.000 0.270 250 G HA3 0.226 4.188 3.960 0.003 0.000 0.270 250 G C 1.891 176.761 174.900 -0.049 0.000 1.011 250 G CA 0.981 46.073 45.100 -0.015 0.000 0.762 250 G HN 2.668 nan 8.290 nan 0.000 0.511 251 G N -1.209 107.551 108.800 -0.068 0.000 2.179 251 G HA2 -0.203 3.759 3.960 0.003 0.000 0.220 251 G HA3 -0.203 3.759 3.960 0.003 0.000 0.220 251 G C 1.093 175.915 174.900 -0.131 0.000 0.990 251 G CA 1.141 46.188 45.100 -0.088 0.000 0.646 251 G HN 1.795 nan 8.290 nan 0.000 0.517 252 Q N -0.625 119.032 119.800 -0.238 0.000 2.436 252 Q HA 0.140 4.481 4.340 0.003 0.000 0.209 252 Q C 1.732 177.422 176.000 -0.517 0.000 0.965 252 Q CA 1.285 56.859 55.803 -0.381 0.000 0.910 252 Q CB -0.246 28.186 28.738 -0.509 0.000 0.980 252 Q HN 0.637 nan 8.270 nan 0.000 0.491 253 Y N 0.493 120.631 120.300 -0.271 0.000 2.457 253 Y HA 0.354 4.905 4.550 0.002 0.000 0.263 253 Y C 1.384 177.198 175.900 -0.144 0.000 1.164 253 Y CA -0.005 57.853 58.100 -0.404 0.000 1.274 253 Y CB 0.873 38.968 38.460 -0.607 0.000 1.097 253 Y HN 0.348 nan 8.280 nan 0.000 0.523 254 G N 0.686 109.485 108.800 -0.001 0.000 2.488 254 G HA2 -0.246 3.715 3.960 0.003 0.000 0.237 254 G HA3 -0.246 3.715 3.960 0.003 0.000 0.237 254 G C -0.323 174.581 174.900 0.006 0.000 1.209 254 G CA -0.531 44.583 45.100 0.024 0.000 0.929 254 G HN 0.121 nan 8.290 nan 0.000 0.578 255 E N 0.921 121.167 120.200 0.077 0.000 2.346 255 E HA 0.421 4.772 4.350 0.003 0.000 0.317 255 E C -0.026 176.657 176.600 0.138 0.000 1.404 255 E CA 0.149 56.624 56.400 0.124 0.000 1.534 255 E CB 0.272 30.122 29.700 0.250 0.000 1.309 255 E HN 0.513 nan 8.360 nan 0.000 0.499 256 V N 2.318 122.192 119.914 -0.068 0.000 2.448 256 V HA 0.336 4.457 4.120 0.003 0.000 0.295 256 V C -0.710 175.226 176.094 -0.263 0.000 1.025 256 V CA -0.809 61.483 62.300 -0.012 0.000 0.859 256 V CB 0.860 32.724 31.823 0.069 0.000 0.988 256 V HN 0.253 nan 8.190 nan 0.000 0.431 257 Y N 1.614 121.876 120.300 -0.064 0.000 2.446 257 Y HA 0.458 5.009 4.550 0.002 0.000 0.345 257 Y C 0.397 176.174 175.900 -0.205 0.000 0.984 257 Y CA -0.829 57.188 58.100 -0.138 0.000 1.058 257 Y CB 1.633 40.004 38.460 -0.148 0.000 1.220 257 Y HN 0.654 nan 8.280 nan 0.000 0.455 258 E N 1.107 121.157 120.200 -0.250 0.000 2.383 258 E HA 0.532 4.884 4.350 0.003 0.000 0.264 258 E C -0.280 176.189 176.600 -0.218 0.000 1.050 258 E CA -0.059 56.130 56.400 -0.351 0.000 0.896 258 E CB 0.705 29.969 29.700 -0.726 0.000 0.982 258 E HN 0.898 nan 8.360 nan 0.000 0.424 259 G N 1.126 109.826 108.800 -0.167 0.000 2.687 259 G HA2 0.501 4.463 3.960 0.003 0.000 0.291 259 G HA3 0.501 4.463 3.960 0.003 0.000 0.291 259 G C -1.596 173.284 174.900 -0.034 0.000 1.420 259 G CA -0.538 44.511 45.100 -0.084 0.000 0.796 259 G HN 0.457 nan 8.290 nan 0.000 0.485 260 V N 0.208 120.144 119.914 0.036 0.000 2.577 260 V HA 0.414 4.535 4.120 0.003 0.000 0.303 260 V C -1.203 175.027 176.094 0.227 0.000 1.042 260 V CA -0.729 61.636 62.300 0.108 0.000 0.872 260 V CB 2.051 33.918 31.823 0.074 0.000 0.998 260 V HN 0.721 nan 8.190 nan 0.000 0.423 261 W N 5.494 126.836 121.300 0.070 0.000 2.497 261 W HA 0.366 5.028 4.660 0.003 0.000 0.354 261 W C 1.028 177.618 176.519 0.118 0.000 1.111 261 W CA -1.107 56.310 57.345 0.119 0.000 1.510 261 W CB 0.377 29.933 29.460 0.159 0.000 1.466 261 W HN 0.686 nan 8.180 nan 0.000 0.409 262 K N 3.078 123.671 120.400 0.322 0.000 2.026 262 K HA -0.240 4.082 4.320 0.003 0.000 0.208 262 K C 2.009 178.589 176.600 -0.034 0.000 1.048 262 K CA 1.655 58.012 56.287 0.116 0.000 0.929 262 K CB 0.005 32.565 32.500 0.100 0.000 0.713 262 K HN 0.298 nan 8.250 nan 0.000 0.439 263 K N 0.140 120.476 120.400 -0.108 0.000 2.160 263 K HA -0.184 4.137 4.320 0.003 0.000 0.206 263 K C 0.799 176.965 176.600 -0.724 0.000 1.047 263 K CA 1.558 57.592 56.287 -0.421 0.000 0.930 263 K CB 0.059 32.250 32.500 -0.514 0.000 0.720 263 K HN 0.223 nan 8.250 nan 0.000 0.450 264 Y N -0.306 119.734 120.300 -0.432 0.000 2.612 264 Y HA 0.226 4.778 4.550 0.003 0.000 0.250 264 Y C 0.300 176.063 175.900 -0.227 0.000 1.175 264 Y CA -0.247 57.591 58.100 -0.438 0.000 1.205 264 Y CB 0.900 38.855 38.460 -0.841 0.000 1.201 264 Y HN -0.081 nan 8.280 nan 0.000 0.532 265 S N 0.992 116.670 115.700 -0.036 0.000 3.581 265 S HA -0.225 4.247 4.470 0.003 0.000 0.354 265 S C -0.406 174.233 174.600 0.065 0.000 1.059 265 S CA 0.480 58.690 58.200 0.016 0.000 1.060 265 S CB -1.572 61.624 63.200 -0.008 0.000 0.908 265 S HN 0.365 nan 8.310 nan 0.000 0.475 266 L N 1.882 123.181 121.223 0.128 0.000 2.305 266 L HA 0.527 4.868 4.340 0.003 0.000 0.284 266 L C 0.234 177.222 176.870 0.196 0.000 1.013 266 L CA 0.114 55.056 54.840 0.171 0.000 0.819 266 L CB 1.464 43.661 42.059 0.230 0.000 1.227 266 L HN 0.136 nan 8.230 nan 0.000 0.417 267 T N 4.967 119.607 114.554 0.142 0.000 2.834 267 T HA 0.484 4.835 4.350 0.003 0.000 0.298 267 T C -0.039 174.762 174.700 0.168 0.000 0.966 267 T CA -0.049 62.104 62.100 0.088 0.000 1.141 267 T CB 0.483 69.364 68.868 0.022 0.000 0.905 267 T HN 0.567 nan 8.240 nan 0.000 0.535 268 V N -0.067 119.911 119.914 0.108 0.000 3.074 268 V HA 1.012 5.133 4.120 0.003 0.000 0.314 268 V C -0.407 175.748 176.094 0.102 0.000 1.117 268 V CA -1.646 60.740 62.300 0.143 0.000 1.014 268 V CB 1.733 33.621 31.823 0.109 0.000 1.057 268 V HN 0.988 nan 8.190 nan 0.000 0.438 269 A N 1.476 124.372 122.820 0.127 0.000 2.337 269 A HA 0.898 5.220 4.320 0.003 0.000 0.329 269 A C -0.737 176.855 177.584 0.014 0.000 1.146 269 A CA -0.701 51.387 52.037 0.084 0.000 0.800 269 A CB 1.620 20.698 19.000 0.131 0.000 1.220 269 A HN 1.440 nan 8.150 nan 0.000 0.472 270 V N 2.630 122.541 119.914 -0.005 0.000 2.483 270 V HA 0.367 4.488 4.120 0.003 0.000 0.297 270 V C -0.004 176.116 176.094 0.043 0.000 1.027 270 V CA -0.726 61.537 62.300 -0.061 0.000 0.855 270 V CB 1.519 33.180 31.823 -0.270 0.000 0.995 270 V HN 0.940 nan 8.190 nan 0.000 0.424 271 K N 3.164 123.616 120.400 0.086 0.000 2.172 271 K HA 0.693 5.015 4.320 0.003 0.000 0.276 271 K C -0.083 176.724 176.600 0.345 0.000 1.013 271 K CA -0.184 56.226 56.287 0.205 0.000 0.913 271 K CB 1.357 33.941 32.500 0.139 0.000 1.055 271 K HN 0.919 nan 8.250 nan 0.000 0.461 272 T N 0.976 115.751 114.554 0.369 0.000 2.916 272 T HA 0.564 4.916 4.350 0.003 0.000 0.292 272 T C -1.152 173.673 174.700 0.209 0.000 1.055 272 T CA -1.024 61.254 62.100 0.296 0.000 1.009 272 T CB 1.432 70.374 68.868 0.122 0.000 1.118 272 T HN 0.392 nan 8.240 nan 0.000 0.497 273 L N 1.874 123.032 121.223 -0.109 0.000 2.446 273 L HA 0.517 4.858 4.340 0.003 0.000 0.268 273 L C -0.339 176.340 176.870 -0.319 0.000 0.975 273 L CA -0.540 54.149 54.840 -0.252 0.000 0.848 273 L CB 1.492 43.192 42.059 -0.598 0.000 1.225 273 L HN 0.697 nan 8.230 nan 0.000 0.410 274 K N 2.363 122.650 120.400 -0.188 0.000 2.140 274 K HA 0.233 4.554 4.320 0.003 0.000 0.237 274 K C -0.061 176.383 176.600 -0.260 0.000 1.045 274 K CA -0.721 55.447 56.287 -0.198 0.000 0.896 274 K CB 0.641 33.079 32.500 -0.104 0.000 1.122 274 K HN 0.584 nan 8.250 nan 0.000 0.503 275 E N 1.007 121.070 120.200 -0.227 0.000 2.468 275 E HA -0.141 4.211 4.350 0.003 0.000 0.263 275 E C -0.702 175.804 176.600 -0.156 0.000 1.192 275 E CA 0.981 57.252 56.400 -0.214 0.000 1.016 275 E CB 0.123 29.731 29.700 -0.153 0.000 0.980 275 E HN 0.625 nan 8.360 nan 0.000 0.467 276 D N -0.770 119.550 120.400 -0.132 0.000 2.720 276 D HA -0.249 4.392 4.640 0.003 0.000 0.229 276 D C -0.581 175.678 176.300 -0.068 0.000 1.198 276 D CA 1.060 55.009 54.000 -0.085 0.000 0.639 276 D CB -1.961 38.801 40.800 -0.062 0.000 1.003 276 D HN 0.337 nan 8.370 nan 0.000 0.411 277 T N -4.882 109.627 114.554 -0.076 0.000 2.949 277 T HA 0.576 4.927 4.350 0.003 0.000 0.287 277 T C 1.088 175.776 174.700 -0.019 0.000 1.034 277 T CA -1.264 60.809 62.100 -0.044 0.000 1.018 277 T CB 1.548 70.388 68.868 -0.046 0.000 1.135 277 T HN -0.008 nan 8.240 nan 0.000 0.532 278 M N 0.589 120.188 119.600 -0.002 0.000 2.563 278 M HA 0.206 4.687 4.480 0.003 0.000 0.231 278 M C 0.947 177.265 176.300 0.029 0.000 1.136 278 M CA 0.479 55.785 55.300 0.011 0.000 1.026 278 M CB -0.988 31.618 32.600 0.009 0.000 1.597 278 M HN 0.769 nan 8.290 nan 0.000 0.495 279 E N -0.723 119.503 120.200 0.042 0.000 2.501 279 E HA 0.079 4.430 4.350 0.003 0.000 0.201 279 E C 1.755 178.440 176.600 0.143 0.000 1.016 279 E CA -0.094 56.357 56.400 0.084 0.000 0.920 279 E CB 0.607 30.368 29.700 0.101 0.000 1.023 279 E HN 0.127 nan 8.360 nan 0.000 0.474 280 V N 1.845 121.831 119.914 0.120 0.000 2.255 280 V HA -0.279 3.842 4.120 0.003 0.000 0.247 280 V C 2.257 178.475 176.094 0.206 0.000 1.051 280 V CA 1.865 64.287 62.300 0.204 0.000 1.018 280 V CB -0.246 31.679 31.823 0.171 0.000 0.641 280 V HN 0.229 nan 8.190 nan 0.000 0.445 281 E N -0.186 120.087 120.200 0.121 0.000 2.085 281 E HA -0.264 4.087 4.350 0.003 0.000 0.194 281 E C 2.188 178.836 176.600 0.080 0.000 0.994 281 E CA 1.748 58.197 56.400 0.081 0.000 0.801 281 E CB -0.308 29.420 29.700 0.046 0.000 0.743 281 E HN 0.725 nan 8.360 nan 0.000 0.453 282 E N -0.233 120.019 120.200 0.087 0.000 2.150 282 E HA -0.121 4.230 4.350 0.003 0.000 0.193 282 E C 1.897 178.538 176.600 0.069 0.000 0.985 282 E CA 0.659 57.089 56.400 0.051 0.000 0.814 282 E CB -0.367 29.355 29.700 0.036 0.000 0.752 282 E HN 0.244 nan 8.360 nan 0.000 0.466 283 F N 0.246 120.206 119.950 0.016 0.000 2.113 283 F HA -0.037 4.491 4.527 0.002 0.000 0.297 283 F C 1.729 177.503 175.800 -0.043 0.000 1.103 283 F CA 1.143 59.158 58.000 0.025 0.000 1.248 283 F CB 0.052 39.137 39.000 0.140 0.000 0.999 283 F HN 0.012 nan 8.300 nan 0.000 0.475 284 L N 0.381 121.745 121.223 0.235 0.000 2.201 284 L HA -0.211 4.131 4.340 0.003 0.000 0.212 284 L C 2.438 179.275 176.870 -0.056 0.000 1.105 284 L CA 1.434 56.292 54.840 0.030 0.000 0.775 284 L CB -0.701 41.340 42.059 -0.030 0.000 0.913 284 L HN 0.153 nan 8.230 nan 0.000 0.440 285 K N 0.753 121.128 120.400 -0.043 0.000 2.097 285 K HA -0.235 4.087 4.320 0.003 0.000 0.205 285 K C 2.010 178.526 176.600 -0.138 0.000 1.050 285 K CA 1.453 57.694 56.287 -0.076 0.000 0.938 285 K CB 0.040 32.510 32.500 -0.051 0.000 0.718 285 K HN 0.271 nan 8.250 nan 0.000 0.442 286 E N 0.138 120.221 120.200 -0.195 0.000 2.085 286 E HA -0.210 4.141 4.350 0.003 0.000 0.194 286 E C 1.788 178.196 176.600 -0.320 0.000 0.994 286 E CA 1.183 57.408 56.400 -0.290 0.000 0.801 286 E CB -0.161 29.294 29.700 -0.409 0.000 0.743 286 E HN 0.441 nan 8.360 nan 0.000 0.453 287 A N 1.211 123.838 122.820 -0.321 0.000 1.902 287 A HA -0.132 4.190 4.320 0.003 0.000 0.217 287 A C 2.421 179.817 177.584 -0.315 0.000 1.181 287 A CA 1.926 53.771 52.037 -0.320 0.000 0.623 287 A CB -0.887 17.969 19.000 -0.240 0.000 0.818 287 A HN 0.435 nan 8.150 nan 0.000 0.443 288 A N -0.556 122.127 122.820 -0.229 0.000 1.883 288 A HA -0.045 4.277 4.320 0.003 0.000 0.217 288 A C 2.242 179.723 177.584 -0.171 0.000 1.186 288 A CA 1.894 53.819 52.037 -0.186 0.000 0.624 288 A CB -1.059 17.875 19.000 -0.110 0.000 0.822 288 A HN 0.424 nan 8.150 nan 0.000 0.444 289 V N 0.001 119.822 119.914 -0.157 0.000 2.332 289 V HA -0.339 3.783 4.120 0.003 0.000 0.248 289 V C 2.650 178.606 176.094 -0.231 0.000 1.055 289 V CA 2.365 64.587 62.300 -0.130 0.000 1.038 289 V CB -0.693 31.015 31.823 -0.191 0.000 0.651 289 V HN 0.588 nan 8.190 nan 0.000 0.450 290 M N -0.894 118.516 119.600 -0.316 0.000 2.254 290 M HA -0.135 4.346 4.480 0.003 0.000 0.265 290 M C 2.132 178.180 176.300 -0.420 0.000 1.066 290 M CA 1.471 56.555 55.300 -0.360 0.000 1.123 290 M CB -0.464 31.907 32.600 -0.381 0.000 1.388 290 M HN 0.227 nan 8.290 nan 0.000 0.425 291 K N 0.311 120.383 120.400 -0.546 0.000 2.281 291 K HA -0.126 4.196 4.320 0.003 0.000 0.203 291 K C 1.282 177.767 176.600 -0.192 0.000 1.046 291 K CA 0.778 56.640 56.287 -0.708 0.000 0.938 291 K CB -0.026 32.011 32.500 -0.773 0.000 0.737 291 K HN 0.316 nan 8.250 nan 0.000 0.458 292 E N 0.105 120.256 120.200 -0.081 0.000 2.474 292 E HA 0.109 4.460 4.350 0.003 0.000 0.195 292 E C 0.175 176.870 176.600 0.160 0.000 1.039 292 E CA 0.287 56.746 56.400 0.098 0.000 0.881 292 E CB 0.443 30.267 29.700 0.207 0.000 0.970 292 E HN 0.293 nan 8.360 nan 0.000 0.486 293 I N 1.574 122.169 120.570 0.043 0.000 2.354 293 I HA 0.244 4.415 4.170 0.003 0.000 0.286 293 I C -0.213 175.923 176.117 0.032 0.000 1.007 293 I CA -0.543 60.807 61.300 0.084 0.000 1.167 293 I CB 1.141 39.061 38.000 -0.133 0.000 1.320 293 I HN -0.276 nan 8.210 nan 0.000 0.458 294 K N 6.383 126.825 120.400 0.069 0.000 2.613 294 K HA 0.457 4.778 4.320 0.003 0.000 0.248 294 K C -1.469 174.985 176.600 -0.244 0.000 0.959 294 K CA -0.559 55.706 56.287 -0.037 0.000 0.855 294 K CB 1.057 33.602 32.500 0.074 0.000 1.143 294 K HN 0.618 nan 8.250 nan 0.000 0.437 295 H N 4.677 123.497 119.070 -0.417 0.000 3.112 295 H HA 0.180 4.738 4.556 0.003 0.000 0.347 295 H C -2.397 172.755 175.328 -0.292 0.000 1.188 295 H CA -1.431 54.313 56.048 -0.507 0.000 1.240 295 H CB 2.352 31.552 29.762 -0.936 0.000 1.920 295 H HN 0.395 nan 8.280 nan 0.000 0.535 296 P HA -0.092 nan 4.420 nan 0.000 0.219 296 P C -0.004 177.220 177.300 -0.127 0.000 1.146 296 P CA 1.266 64.193 63.100 -0.289 0.000 0.808 296 P CB 0.380 31.885 31.700 -0.325 0.000 0.779 297 N N -1.145 117.596 118.700 0.069 0.000 2.275 297 N HA 0.244 4.986 4.740 0.003 0.000 0.236 297 N C -0.115 175.382 175.510 -0.023 0.000 1.154 297 N CA -0.136 52.935 53.050 0.036 0.000 0.866 297 N CB 0.230 38.733 38.487 0.027 0.000 1.093 297 N HN 0.108 nan 8.380 nan 0.000 0.515 298 L N 0.785 121.983 121.223 -0.041 0.000 2.354 298 L HA 0.503 4.845 4.340 0.003 0.000 0.269 298 L C 0.160 176.951 176.870 -0.131 0.000 1.005 298 L CA -1.564 53.199 54.840 -0.129 0.000 0.819 298 L CB 1.844 43.786 42.059 -0.194 0.000 1.311 298 L HN -0.084 nan 8.230 nan 0.000 0.423 299 V N 0.198 120.020 119.914 -0.154 0.000 2.644 299 V HA 0.005 4.126 4.120 0.003 0.000 0.305 299 V C -0.115 175.894 176.094 -0.142 0.000 1.053 299 V CA -0.151 62.056 62.300 -0.154 0.000 1.186 299 V CB 0.220 31.921 31.823 -0.204 0.000 0.895 299 V HN 0.937 nan 8.190 nan 0.000 0.490 300 Q N 3.446 123.186 119.800 -0.098 0.000 2.333 300 Q HA 0.510 4.851 4.340 0.003 0.000 0.265 300 Q C -0.782 175.193 176.000 -0.043 0.000 0.989 300 Q CA -1.095 54.670 55.803 -0.064 0.000 0.842 300 Q CB 1.742 30.466 28.738 -0.023 0.000 1.262 300 Q HN 0.912 nan 8.270 nan 0.000 0.451 301 L N 4.680 125.857 121.223 -0.076 0.000 2.490 301 L HA 0.005 4.347 4.340 0.003 0.000 0.274 301 L C -0.108 176.836 176.870 0.124 0.000 1.201 301 L CA 1.031 55.818 54.840 -0.089 0.000 0.869 301 L CB 0.524 42.368 42.059 -0.359 0.000 1.123 301 L HN 0.900 nan 8.230 nan 0.000 0.484 302 L N 4.023 125.294 121.223 0.080 0.000 2.575 302 L HA 0.500 4.842 4.340 0.003 0.000 0.228 302 L C 0.841 177.761 176.870 0.083 0.000 1.075 302 L CA 0.344 55.240 54.840 0.094 0.000 0.867 302 L CB 0.030 42.058 42.059 -0.053 0.000 1.097 302 L HN 0.841 nan 8.230 nan 0.000 0.485 303 G N -0.055 108.795 108.800 0.084 0.000 2.325 303 G HA2 0.413 4.375 3.960 0.003 0.000 0.297 303 G HA3 0.413 4.375 3.960 0.003 0.000 0.297 303 G C -1.805 173.114 174.900 0.033 0.000 1.448 303 G CA -0.044 45.120 45.100 0.108 0.000 0.838 303 G HN -0.109 nan 8.290 nan 0.000 0.579 304 V N -3.522 116.428 119.914 0.060 0.000 3.130 304 V HA 0.849 4.970 4.120 0.003 0.000 0.310 304 V C -0.373 175.748 176.094 0.045 0.000 1.158 304 V CA -1.164 61.169 62.300 0.055 0.000 1.029 304 V CB 1.634 33.459 31.823 0.002 0.000 1.057 304 V HN 1.362 nan 8.190 nan 0.000 0.436 305 C N 2.123 121.464 119.300 0.068 0.000 2.362 305 C HA 0.722 5.183 4.460 0.003 0.000 0.309 305 C C 1.036 176.029 174.990 0.004 0.000 1.110 305 C CA 0.344 59.348 59.018 -0.023 0.000 1.485 305 C CB -0.273 27.344 27.740 -0.205 0.000 1.949 305 C HN 1.124 nan 8.230 nan 0.000 0.419 306 T N -1.614 112.879 114.554 -0.102 0.000 3.275 306 T HA 0.160 4.512 4.350 0.003 0.000 0.298 306 T C 1.044 175.602 174.700 -0.235 0.000 0.988 306 T CA -0.309 61.552 62.100 -0.398 0.000 0.936 306 T CB -0.178 68.360 68.868 -0.550 0.000 1.159 306 T HN 0.573 nan 8.240 nan 0.000 0.519 307 R N 1.498 121.973 120.500 -0.042 0.000 2.193 307 R HA 0.210 4.552 4.340 0.003 0.000 0.213 307 R C 0.609 176.967 176.300 0.098 0.000 1.055 307 R CA 0.899 57.001 56.100 0.003 0.000 0.995 307 R CB 0.080 30.375 30.300 -0.009 0.000 0.893 307 R HN 0.795 nan 8.270 nan 0.000 0.459 308 E N -0.592 119.731 120.200 0.206 0.000 2.409 308 E HA 0.317 4.668 4.350 0.003 0.000 0.280 308 E C -3.111 173.573 176.600 0.139 0.000 1.079 308 E CA -2.300 54.212 56.400 0.187 0.000 0.840 308 E CB 1.659 31.380 29.700 0.035 0.000 1.309 308 E HN -0.271 nan 8.360 nan 0.000 0.447 309 P HA 0.256 nan 4.420 nan 0.000 0.275 309 P C -2.489 174.659 177.300 -0.252 0.000 1.228 309 P CA -1.115 61.705 63.100 -0.468 0.000 0.786 309 P CB -0.115 31.292 31.700 -0.489 0.000 0.927 310 P HA 0.236 nan 4.420 nan 0.000 0.284 310 P C -0.679 176.503 177.300 -0.197 0.000 1.253 310 P CA -0.207 62.716 63.100 -0.295 0.000 0.800 310 P CB 0.405 32.034 31.700 -0.118 0.000 0.961 311 F N 1.513 121.307 119.950 -0.260 0.000 2.471 311 F HA 0.246 4.775 4.527 0.002 0.000 0.353 311 F C 0.808 176.680 175.800 0.119 0.000 1.113 311 F CA -0.331 57.514 58.000 -0.258 0.000 1.262 311 F CB 0.505 39.083 39.000 -0.704 0.000 1.146 311 F HN 0.225 nan 8.300 nan 0.000 0.578 312 Y N 2.688 123.132 120.300 0.239 0.000 2.468 312 Y HA 0.614 5.166 4.550 0.002 0.000 0.342 312 Y C -0.164 175.911 175.900 0.293 0.000 1.021 312 Y CA -1.339 56.906 58.100 0.241 0.000 1.079 312 Y CB 2.353 40.868 38.460 0.091 0.000 1.226 312 Y HN 0.271 nan 8.280 nan 0.000 0.460 313 I N 4.404 125.196 120.570 0.371 0.000 2.447 313 I HA 0.366 4.537 4.170 0.003 0.000 0.287 313 I C -1.026 175.102 176.117 0.018 0.000 1.023 313 I CA -0.523 60.834 61.300 0.095 0.000 1.083 313 I CB 1.917 39.854 38.000 -0.105 0.000 1.245 313 I HN 0.387 nan 8.210 nan 0.000 0.434 314 I N 7.407 127.961 120.570 -0.026 0.000 2.406 314 I HA 0.538 4.710 4.170 0.003 0.000 0.290 314 I C -0.222 175.855 176.117 -0.067 0.000 0.999 314 I CA -0.534 60.730 61.300 -0.060 0.000 1.124 314 I CB 1.636 39.566 38.000 -0.116 0.000 1.289 314 I HN 0.479 nan 8.210 nan 0.000 0.441 315 I N 1.071 121.617 120.570 -0.040 0.000 3.239 315 I HA 0.597 4.769 4.170 0.003 0.000 0.314 315 I C -0.431 175.711 176.117 0.041 0.000 1.126 315 I CA -0.919 60.371 61.300 -0.018 0.000 0.973 315 I CB 1.909 39.875 38.000 -0.056 0.000 1.252 315 I HN 0.527 nan 8.210 nan 0.000 0.463 316 E N 1.343 121.579 120.200 0.060 0.000 2.373 316 E HA 0.143 4.495 4.350 0.003 0.000 0.267 316 E C -1.314 175.356 176.600 0.117 0.000 1.032 316 E CA -0.587 55.881 56.400 0.113 0.000 0.889 316 E CB 0.837 30.595 29.700 0.096 0.000 0.984 316 E HN 0.467 nan 8.360 nan 0.000 0.425 317 F N 4.631 124.587 119.950 0.011 0.000 2.456 317 F HA 0.171 4.699 4.527 0.002 0.000 0.358 317 F C -0.313 175.480 175.800 -0.012 0.000 1.095 317 F CA -0.388 57.604 58.000 -0.013 0.000 1.216 317 F CB 0.562 39.556 39.000 -0.010 0.000 1.125 317 F HN 0.338 nan 8.300 nan 0.000 0.549 318 M N 6.490 125.584 119.600 -0.843 0.000 2.088 318 M HA 0.133 4.614 4.480 0.003 0.000 0.346 318 M C 1.167 176.918 176.300 -0.915 0.000 1.111 318 M CA -0.176 54.754 55.300 -0.617 0.000 1.017 318 M CB 1.065 33.456 32.600 -0.349 0.000 1.568 318 M HN 0.707 nan 8.290 nan 0.000 0.445 319 T N 1.907 116.157 114.554 -0.506 0.000 2.803 319 T HA -0.151 4.201 4.350 0.003 0.000 0.269 319 T C 1.010 175.426 174.700 -0.474 0.000 1.052 319 T CA 1.846 63.691 62.100 -0.426 0.000 1.136 319 T CB -0.168 68.502 68.868 -0.330 0.000 0.864 319 T HN 0.561 nan 8.240 nan 0.000 0.467 320 Y N 0.818 121.017 120.300 -0.168 0.000 2.507 320 Y HA 0.435 4.987 4.550 0.002 0.000 0.254 320 Y C 1.687 177.581 175.900 -0.009 0.000 1.171 320 Y CA -0.156 57.922 58.100 -0.036 0.000 1.238 320 Y CB 0.108 38.516 38.460 -0.088 0.000 1.148 320 Y HN 0.400 nan 8.280 nan 0.000 0.525 321 G N 1.570 110.357 108.800 -0.021 0.000 2.553 321 G HA2 -0.350 3.611 3.960 0.003 0.000 0.242 321 G HA3 -0.350 3.611 3.960 0.003 0.000 0.242 321 G C -0.383 174.570 174.900 0.089 0.000 1.277 321 G CA -0.267 44.852 45.100 0.033 0.000 0.910 321 G HN 0.583 nan 8.290 nan 0.000 0.576 322 N N -0.277 118.542 118.700 0.198 0.000 2.515 322 N HA 0.496 5.238 4.740 0.003 0.000 0.279 322 N C 1.234 176.856 175.510 0.186 0.000 1.164 322 N CA -0.008 53.162 53.050 0.200 0.000 0.982 322 N CB 1.420 40.068 38.487 0.269 0.000 1.170 322 N HN 0.996 nan 8.380 nan 0.000 0.474 323 L N 1.669 122.977 121.223 0.142 0.000 2.083 323 L HA 0.021 4.363 4.340 0.003 0.000 0.209 323 L C 1.684 178.671 176.870 0.195 0.000 1.083 323 L CA 1.298 56.230 54.840 0.153 0.000 0.752 323 L CB -0.921 41.181 42.059 0.072 0.000 0.899 323 L HN 0.817 nan 8.230 nan 0.000 0.433 324 L N -0.265 121.050 121.223 0.153 0.000 1.989 324 L HA -0.240 4.101 4.340 0.003 0.000 0.211 324 L C 2.092 179.054 176.870 0.154 0.000 1.071 324 L CA 2.139 57.066 54.840 0.146 0.000 0.749 324 L CB -0.988 41.143 42.059 0.119 0.000 0.890 324 L HN 0.334 nan 8.230 nan 0.000 0.431 325 D N -1.784 118.709 120.400 0.155 0.000 2.144 325 D HA -0.242 4.400 4.640 0.003 0.000 0.199 325 D C 2.004 178.411 176.300 0.179 0.000 0.984 325 D CA 1.484 55.571 54.000 0.146 0.000 0.834 325 D CB -0.297 40.586 40.800 0.139 0.000 0.955 325 D HN 0.496 nan 8.370 nan 0.000 0.465 326 Y N 1.473 121.842 120.300 0.114 0.000 2.145 326 Y HA -0.150 4.401 4.550 0.002 0.000 0.286 326 Y C 2.233 178.207 175.900 0.124 0.000 1.145 326 Y CA 1.255 59.431 58.100 0.127 0.000 1.148 326 Y CB -0.411 38.125 38.460 0.125 0.000 0.981 326 Y HN -0.117 nan 8.280 nan 0.000 0.507 327 L N -0.155 121.183 121.223 0.191 0.000 2.083 327 L HA -0.227 4.115 4.340 0.003 0.000 0.209 327 L C 2.476 179.414 176.870 0.114 0.000 1.083 327 L CA 1.549 56.481 54.840 0.152 0.000 0.752 327 L CB -0.415 41.741 42.059 0.162 0.000 0.899 327 L HN 0.141 nan 8.230 nan 0.000 0.433 328 R N -0.247 120.305 120.500 0.086 0.000 2.189 328 R HA -0.086 4.255 4.340 0.003 0.000 0.218 328 R C 1.338 177.638 176.300 -0.000 0.000 1.074 328 R CA 0.846 56.981 56.100 0.057 0.000 0.991 328 R CB 0.016 30.357 30.300 0.068 0.000 0.883 328 R HN 0.449 nan 8.270 nan 0.000 0.457 329 E N -0.232 119.949 120.200 -0.033 0.000 2.526 329 E HA 0.033 4.385 4.350 0.003 0.000 0.208 329 E C 0.357 176.882 176.600 -0.125 0.000 0.997 329 E CA -0.303 56.064 56.400 -0.054 0.000 0.961 329 E CB 0.518 30.213 29.700 -0.008 0.000 1.030 329 E HN 0.314 nan 8.360 nan 0.000 0.483 330 C N 0.762 119.939 119.300 -0.204 0.000 2.649 330 C HA 0.329 4.791 4.460 0.003 0.000 0.377 330 C C 0.593 175.483 174.990 -0.167 0.000 1.321 330 C CA -1.284 57.567 59.018 -0.279 0.000 2.368 330 C CB 0.256 27.778 27.740 -0.363 0.000 2.597 330 C HN 0.184 nan 8.230 nan 0.000 0.678 331 N N 0.821 119.448 118.700 -0.122 0.000 2.419 331 N HA 0.224 4.965 4.740 0.003 0.000 0.264 331 N C 0.757 176.216 175.510 -0.084 0.000 1.031 331 N CA -0.153 52.846 53.050 -0.086 0.000 0.951 331 N CB 0.558 39.025 38.487 -0.034 0.000 1.101 331 N HN 0.716 nan 8.380 nan 0.000 0.488 332 R N 1.615 122.030 120.500 -0.142 0.000 2.280 332 R HA -0.000 4.341 4.340 0.003 0.000 0.207 332 R C 1.235 177.510 176.300 -0.042 0.000 1.043 332 R CA 0.737 56.749 56.100 -0.147 0.000 1.006 332 R CB 0.297 30.407 30.300 -0.317 0.000 0.885 332 R HN 0.603 nan 8.270 nan 0.000 0.467 333 Q N 0.569 120.350 119.800 -0.031 0.000 2.123 333 Q HA -0.137 4.205 4.340 0.003 0.000 0.199 333 Q C 1.548 177.564 176.000 0.027 0.000 0.966 333 Q CA 1.421 57.223 55.803 -0.001 0.000 0.845 333 Q CB 0.055 28.792 28.738 -0.003 0.000 0.907 333 Q HN 0.502 nan 8.270 nan 0.000 0.439 334 E N 0.134 120.358 120.200 0.040 0.000 2.051 334 E HA -0.007 4.345 4.350 0.003 0.000 0.189 334 E C 0.264 176.912 176.600 0.079 0.000 0.979 334 E CA 0.518 56.972 56.400 0.091 0.000 0.803 334 E CB 0.398 30.174 29.700 0.126 0.000 0.761 334 E HN -0.016 nan 8.360 nan 0.000 0.451 335 V N 3.471 123.424 119.914 0.065 0.000 2.162 335 V HA 0.053 4.175 4.120 0.003 0.000 0.255 335 V C 0.279 176.446 176.094 0.122 0.000 1.304 335 V CA -0.324 62.008 62.300 0.054 0.000 1.198 335 V CB -0.230 31.680 31.823 0.146 0.000 1.333 335 V HN 0.164 nan 8.190 nan 0.000 0.493 336 S N 2.807 118.543 115.700 0.061 0.000 2.666 336 S HA 0.666 5.137 4.470 0.003 0.000 0.279 336 S C 1.648 176.296 174.600 0.079 0.000 1.149 336 S CA -0.000 58.250 58.200 0.083 0.000 1.020 336 S CB 1.499 64.729 63.200 0.049 0.000 1.127 336 S HN 0.583 nan 8.310 nan 0.000 0.537 337 A N 0.116 122.979 122.820 0.073 0.000 1.908 337 A HA -0.055 4.266 4.320 0.003 0.000 0.218 337 A C 2.219 179.852 177.584 0.081 0.000 1.181 337 A CA 1.817 53.891 52.037 0.061 0.000 0.627 337 A CB -1.348 17.682 19.000 0.050 0.000 0.818 337 A HN 0.951 nan 8.150 nan 0.000 0.445 338 V N -0.284 119.683 119.914 0.088 0.000 2.515 338 V HA -0.155 3.967 4.120 0.003 0.000 0.250 338 V C 2.363 178.581 176.094 0.208 0.000 1.058 338 V CA 2.170 64.562 62.300 0.154 0.000 1.064 338 V CB -0.262 31.625 31.823 0.108 0.000 0.675 338 V HN 0.335 nan 8.190 nan 0.000 0.461 339 V N 0.123 120.091 119.914 0.091 0.000 2.427 339 V HA -0.209 3.912 4.120 0.003 0.000 0.248 339 V C 2.377 178.498 176.094 0.044 0.000 1.051 339 V CA 2.052 64.369 62.300 0.028 0.000 1.048 339 V CB -0.549 31.141 31.823 -0.222 0.000 0.666 339 V HN 0.490 nan 8.190 nan 0.000 0.456 340 L N -0.743 120.490 121.223 0.018 0.000 2.083 340 L HA -0.163 4.178 4.340 0.003 0.000 0.209 340 L C 2.404 179.296 176.870 0.038 0.000 1.083 340 L CA 1.459 56.278 54.840 -0.034 0.000 0.752 340 L CB -0.524 41.477 42.059 -0.098 0.000 0.899 340 L HN 0.308 nan 8.230 nan 0.000 0.433 341 L N -1.639 119.677 121.223 0.155 0.000 2.056 341 L HA -0.255 4.086 4.340 0.003 0.000 0.207 341 L C 2.668 179.645 176.870 0.178 0.000 1.078 341 L CA 1.138 56.142 54.840 0.273 0.000 0.749 341 L CB -0.735 41.561 42.059 0.395 0.000 0.901 341 L HN 0.177 nan 8.230 nan 0.000 0.433 342 Y N 0.799 121.058 120.300 -0.068 0.000 2.151 342 Y HA -0.321 4.231 4.550 0.003 0.000 0.284 342 Y C 2.530 178.274 175.900 -0.259 0.000 1.166 342 Y CA 1.617 59.450 58.100 -0.446 0.000 1.163 342 Y CB -0.324 37.919 38.460 -0.361 0.000 0.974 342 Y HN 0.077 nan 8.280 nan 0.000 0.511 343 M N -0.740 118.749 119.600 -0.185 0.000 2.086 343 M HA -0.183 4.299 4.480 0.003 0.000 0.261 343 M C 2.490 178.637 176.300 -0.256 0.000 1.067 343 M CA 1.863 57.001 55.300 -0.270 0.000 1.116 343 M CB -0.569 31.939 32.600 -0.153 0.000 1.348 343 M HN 0.330 nan 8.290 nan 0.000 0.407 344 A N -0.264 122.412 122.820 -0.240 0.000 1.933 344 A HA -0.134 4.187 4.320 0.003 0.000 0.218 344 A C 2.171 179.587 177.584 -0.280 0.000 1.175 344 A CA 2.112 53.928 52.037 -0.367 0.000 0.628 344 A CB -1.119 17.451 19.000 -0.717 0.000 0.814 344 A HN 0.480 nan 8.150 nan 0.000 0.444 345 T N 0.156 114.613 114.554 -0.161 0.000 2.708 345 T HA -0.184 4.168 4.350 0.003 0.000 0.266 345 T C 2.051 176.774 174.700 0.039 0.000 1.037 345 T CA 1.741 63.857 62.100 0.028 0.000 1.146 345 T CB -0.283 68.592 68.868 0.011 0.000 0.865 345 T HN 0.639 nan 8.240 nan 0.000 0.435 346 Q N 0.216 119.910 119.800 -0.176 0.000 2.084 346 Q HA -0.016 4.325 4.340 0.003 0.000 0.202 346 Q C 2.355 178.288 176.000 -0.112 0.000 0.978 346 Q CA 1.247 56.940 55.803 -0.184 0.000 0.844 346 Q CB -0.378 28.128 28.738 -0.387 0.000 0.898 346 Q HN 0.516 nan 8.270 nan 0.000 0.426 347 I N 0.684 121.197 120.570 -0.095 0.000 2.252 347 I HA -0.244 3.928 4.170 0.003 0.000 0.245 347 I C 2.496 178.584 176.117 -0.048 0.000 1.102 347 I CA 1.260 62.535 61.300 -0.042 0.000 1.385 347 I CB -0.284 37.741 38.000 0.042 0.000 1.064 347 I HN 0.206 nan 8.210 nan 0.000 0.414 348 S N -0.914 114.798 115.700 0.019 0.000 2.447 348 S HA -0.142 4.330 4.470 0.003 0.000 0.233 348 S C 2.050 176.547 174.600 -0.172 0.000 1.006 348 S CA 1.226 59.337 58.200 -0.148 0.000 0.957 348 S CB -0.326 62.834 63.200 -0.067 0.000 0.773 348 S HN 0.394 nan 8.310 nan 0.000 0.507 349 S N 1.747 117.335 115.700 -0.185 0.000 2.371 349 S HA 0.169 4.640 4.470 0.003 0.000 0.224 349 S C 2.120 176.456 174.600 -0.440 0.000 1.029 349 S CA 0.874 58.803 58.200 -0.451 0.000 0.978 349 S CB -0.784 62.216 63.200 -0.334 0.000 0.833 349 S HN 0.747 nan 8.310 nan 0.000 0.466 350 A N 1.498 124.065 122.820 -0.421 0.000 1.972 350 A HA 0.017 4.339 4.320 0.003 0.000 0.219 350 A C 2.137 179.442 177.584 -0.465 0.000 1.169 350 A CA 1.409 53.077 52.037 -0.616 0.000 0.635 350 A CB -0.489 18.303 19.000 -0.348 0.000 0.810 350 A HN 0.529 nan 8.150 nan 0.000 0.446 351 M N -0.715 118.571 119.600 -0.523 0.000 2.288 351 M HA -0.023 4.458 4.480 0.003 0.000 0.266 351 M C 1.911 177.883 176.300 -0.546 0.000 1.072 351 M CA 1.354 56.171 55.300 -0.804 0.000 1.132 351 M CB -1.187 30.294 32.600 -1.864 0.000 1.386 351 M HN 0.711 nan 8.290 nan 0.000 0.432 352 E N -0.615 119.396 120.200 -0.316 0.000 2.106 352 E HA -0.239 4.112 4.350 0.003 0.000 0.192 352 E C 2.034 178.611 176.600 -0.037 0.000 0.984 352 E CA 1.049 57.411 56.400 -0.064 0.000 0.806 352 E CB -0.144 29.529 29.700 -0.044 0.000 0.750 352 E HN 0.493 nan 8.360 nan 0.000 0.458 353 Y N 1.209 121.353 120.300 -0.260 0.000 2.133 353 Y HA -0.181 4.371 4.550 0.003 0.000 0.287 353 Y C 1.982 177.838 175.900 -0.075 0.000 1.134 353 Y CA 1.755 59.745 58.100 -0.184 0.000 1.133 353 Y CB -0.227 38.001 38.460 -0.387 0.000 0.987 353 Y HN 0.001 nan 8.280 nan 0.000 0.502 354 L N 0.344 121.601 121.223 0.056 0.000 2.079 354 L HA -0.259 4.083 4.340 0.003 0.000 0.210 354 L C 2.540 179.446 176.870 0.061 0.000 1.081 354 L CA 2.019 56.913 54.840 0.089 0.000 0.752 354 L CB -0.742 41.350 42.059 0.056 0.000 0.896 354 L HN 0.381 nan 8.230 nan 0.000 0.433 355 E N 0.753 120.970 120.200 0.029 0.000 2.058 355 E HA -0.287 4.065 4.350 0.003 0.000 0.194 355 E C 2.287 178.892 176.600 0.009 0.000 0.997 355 E CA 1.412 57.862 56.400 0.083 0.000 0.801 355 E CB 0.035 29.838 29.700 0.172 0.000 0.746 355 E HN 0.284 nan 8.360 nan 0.000 0.450 356 K N 0.460 120.834 120.400 -0.044 0.000 2.097 356 K HA -0.143 4.179 4.320 0.003 0.000 0.206 356 K C 1.387 177.901 176.600 -0.143 0.000 1.049 356 K CA 1.273 57.510 56.287 -0.084 0.000 0.933 356 K CB 0.085 32.522 32.500 -0.105 0.000 0.717 356 K HN -0.014 nan 8.250 nan 0.000 0.442 357 K N 0.576 120.853 120.400 -0.206 0.000 2.437 357 K HA 0.052 4.373 4.320 0.003 0.000 0.198 357 K C -0.241 176.166 176.600 -0.321 0.000 1.024 357 K CA -0.007 56.126 56.287 -0.258 0.000 1.148 357 K CB 0.183 32.515 32.500 -0.279 0.000 0.860 357 K HN 0.172 nan 8.250 nan 0.000 0.515 358 N N 0.180 118.769 118.700 -0.186 0.000 2.725 358 N HA -0.193 4.549 4.740 0.003 0.000 0.249 358 N C -0.922 174.451 175.510 -0.229 0.000 1.103 358 N CA 0.833 53.777 53.050 -0.177 0.000 0.707 358 N CB -1.624 36.742 38.487 -0.202 0.000 1.043 358 N HN 0.185 nan 8.380 nan 0.000 0.553 359 F N 0.036 119.956 119.950 -0.049 0.000 2.378 359 F HA 0.570 5.098 4.527 0.002 0.000 0.325 359 F C 1.127 176.934 175.800 0.013 0.000 1.097 359 F CA -0.667 57.312 58.000 -0.035 0.000 1.079 359 F CB 0.916 39.882 39.000 -0.057 0.000 1.240 359 F HN -0.152 nan 8.300 nan 0.000 0.519 360 I N 2.080 122.808 120.570 0.262 0.000 2.466 360 I HA 0.143 4.315 4.170 0.003 0.000 0.289 360 I C 0.606 176.823 176.117 0.167 0.000 1.026 360 I CA -0.591 60.836 61.300 0.212 0.000 1.078 360 I CB 1.836 39.950 38.000 0.191 0.000 1.249 360 I HN 0.698 nan 8.210 nan 0.000 0.429 361 H N 6.499 125.627 119.070 0.097 0.000 2.317 361 H HA 0.108 4.666 4.556 0.002 0.000 0.304 361 H C 1.055 176.405 175.328 0.036 0.000 1.067 361 H CA 1.943 58.008 56.048 0.028 0.000 1.352 361 H CB 0.502 30.275 29.762 0.018 0.000 1.398 361 H HN 0.655 nan 8.280 nan 0.000 0.510 362 R N -0.878 119.838 120.500 0.360 0.000 3.426 362 R HA -0.157 4.185 4.340 0.003 0.000 0.478 362 R C -0.565 175.914 176.300 0.298 0.000 0.673 362 R CA 1.200 57.461 56.100 0.269 0.000 1.455 362 R CB -1.414 28.876 30.300 -0.017 0.000 2.122 362 R HN 0.362 nan 8.270 nan 0.000 0.418 363 D N 0.367 121.053 120.400 0.477 0.000 3.100 363 D HA 0.140 4.782 4.640 0.003 0.000 0.350 363 D C -1.194 175.160 176.300 0.089 0.000 1.310 363 D CA -0.396 53.776 54.000 0.287 0.000 0.741 363 D CB 0.333 41.277 40.800 0.241 0.000 1.248 363 D HN 0.032 nan 8.370 nan 0.000 0.527 364 L N 1.652 122.825 121.223 -0.083 0.000 2.410 364 L HA 0.701 5.042 4.340 0.003 0.000 0.273 364 L C -0.487 176.339 176.870 -0.074 0.000 1.152 364 L CA 0.285 54.948 54.840 -0.294 0.000 0.855 364 L CB 0.557 42.525 42.059 -0.152 0.000 1.129 364 L HN 0.284 nan 8.230 nan 0.000 0.463 365 A N 3.756 126.499 122.820 -0.128 0.000 2.569 365 A HA 0.630 4.951 4.320 0.003 0.000 0.292 365 A C 0.369 177.920 177.584 -0.054 0.000 1.032 365 A CA -0.155 51.788 52.037 -0.157 0.000 0.669 365 A CB -0.008 18.579 19.000 -0.688 0.000 1.290 365 A HN 1.137 nan 8.150 nan 0.000 0.422 366 A N 0.924 123.774 122.820 0.049 0.000 1.978 366 A HA -0.145 4.176 4.320 0.003 0.000 0.220 366 A C 1.919 179.537 177.584 0.057 0.000 1.170 366 A CA 2.055 54.130 52.037 0.064 0.000 0.636 366 A CB -0.620 18.454 19.000 0.124 0.000 0.810 366 A HN 1.224 nan 8.150 nan 0.000 0.448 367 R N -1.032 119.474 120.500 0.010 0.000 2.241 367 R HA -0.024 4.317 4.340 0.003 0.000 0.224 367 R C 0.541 176.929 176.300 0.148 0.000 1.101 367 R CA 1.535 57.659 56.100 0.039 0.000 0.995 367 R CB -0.393 29.876 30.300 -0.052 0.000 0.870 367 R HN 0.317 nan 8.270 nan 0.000 0.463 368 N N 0.014 118.784 118.700 0.117 0.000 2.214 368 N HA 0.124 4.866 4.740 0.003 0.000 0.214 368 N C -0.894 174.695 175.510 0.132 0.000 1.132 368 N CA -0.124 53.054 53.050 0.213 0.000 0.856 368 N CB 0.577 39.149 38.487 0.142 0.000 1.020 368 N HN 0.158 nan 8.380 nan 0.000 0.509 369 C N 0.927 120.284 119.300 0.096 0.000 2.366 369 C HA 0.581 5.043 4.460 0.003 0.000 0.345 369 C C 0.427 175.463 174.990 0.076 0.000 1.209 369 C CA -0.898 58.147 59.018 0.044 0.000 2.050 369 C CB 0.725 28.460 27.740 -0.009 0.000 2.359 369 C HN 0.169 nan 8.230 nan 0.000 0.527 370 L N 2.264 123.497 121.223 0.017 0.000 2.334 370 L HA 0.737 5.078 4.340 0.003 0.000 0.273 370 L C -0.620 176.198 176.870 -0.086 0.000 1.013 370 L CA -0.526 54.308 54.840 -0.009 0.000 0.816 370 L CB 1.557 43.595 42.059 -0.035 0.000 1.278 370 L HN 0.362 nan 8.230 nan 0.000 0.431 371 V N 1.414 121.260 119.914 -0.114 0.000 2.495 371 V HA 0.718 4.839 4.120 0.003 0.000 0.298 371 V C 0.455 176.485 176.094 -0.107 0.000 1.031 371 V CA -0.342 61.833 62.300 -0.208 0.000 0.871 371 V CB 1.373 32.903 31.823 -0.489 0.000 0.988 371 V HN 0.921 nan 8.190 nan 0.000 0.432 372 G N 2.484 111.228 108.800 -0.094 0.000 3.107 372 G HA2 0.574 4.536 3.960 0.003 0.000 0.232 372 G HA3 0.574 4.536 3.960 0.003 0.000 0.232 372 G C -0.621 174.314 174.900 0.058 0.000 1.339 372 G CA -0.529 44.585 45.100 0.024 0.000 1.033 372 G HN 0.571 nan 8.290 nan 0.000 0.567 373 E N 0.303 120.562 120.200 0.099 0.000 2.437 373 E HA 0.112 4.464 4.350 0.003 0.000 0.263 373 E C 0.340 176.897 176.600 -0.072 0.000 1.030 373 E CA 0.339 56.778 56.400 0.064 0.000 0.934 373 E CB 0.155 29.904 29.700 0.083 0.000 0.943 373 E HN 0.392 nan 8.360 nan 0.000 0.444 374 N N 2.890 121.477 118.700 -0.188 0.000 2.735 374 N HA -0.272 4.470 4.740 0.003 0.000 0.248 374 N C -0.799 174.667 175.510 -0.073 0.000 1.083 374 N CA 1.380 54.320 53.050 -0.182 0.000 0.703 374 N CB -1.868 36.609 38.487 -0.016 0.000 1.005 374 N HN 0.777 nan 8.380 nan 0.000 0.550 375 H N -4.036 115.014 119.070 -0.032 0.000 2.921 375 H HA -0.223 4.334 4.556 0.002 0.000 0.281 375 H C 0.628 175.941 175.328 -0.025 0.000 1.165 375 H CA 0.798 56.828 56.048 -0.029 0.000 1.151 375 H CB -1.237 28.621 29.762 0.161 0.000 1.311 375 H HN 0.384 nan 8.280 nan 0.000 0.361 376 L N 1.128 122.373 121.223 0.037 0.000 2.578 376 L HA 0.195 4.536 4.340 0.003 0.000 0.279 376 L C -0.040 176.740 176.870 -0.149 0.000 1.227 376 L CA 0.465 55.268 54.840 -0.061 0.000 0.900 376 L CB 0.510 42.549 42.059 -0.034 0.000 1.144 376 L HN 0.116 nan 8.230 nan 0.000 0.496 377 V N 5.680 125.470 119.914 -0.206 0.000 2.604 377 V HA 0.538 4.659 4.120 0.003 0.000 0.305 377 V C -0.237 175.767 176.094 -0.149 0.000 1.043 377 V CA -0.901 61.289 62.300 -0.182 0.000 0.888 377 V CB 1.968 33.669 31.823 -0.203 0.000 0.995 377 V HN 0.753 nan 8.190 nan 0.000 0.429 378 K N 2.600 122.928 120.400 -0.119 0.000 2.378 378 K HA 0.657 4.979 4.320 0.003 0.000 0.252 378 K C -1.152 175.389 176.600 -0.098 0.000 0.931 378 K CA -0.756 55.466 56.287 -0.108 0.000 0.794 378 K CB 2.559 34.995 32.500 -0.105 0.000 1.181 378 K HN 0.426 nan 8.250 nan 0.000 0.425 379 V N 2.592 122.444 119.914 -0.103 0.000 2.572 379 V HA 0.345 4.467 4.120 0.003 0.000 0.291 379 V C 0.209 176.248 176.094 -0.092 0.000 1.039 379 V CA 0.063 62.313 62.300 -0.084 0.000 1.055 379 V CB 0.931 32.700 31.823 -0.090 0.000 0.969 379 V HN 0.953 nan 8.190 nan 0.000 0.482 380 A N 3.881 126.655 122.820 -0.076 0.000 2.437 380 A HA 0.856 5.177 4.320 0.003 0.000 0.288 380 A C -1.106 176.399 177.584 -0.132 0.000 1.201 380 A CA -0.541 51.361 52.037 -0.226 0.000 0.795 380 A CB 1.891 20.626 19.000 -0.441 0.000 1.359 380 A HN 0.704 nan 8.150 nan 0.000 0.435 381 D N -1.133 119.035 120.400 -0.387 0.000 2.616 381 D HA 0.470 5.112 4.640 0.003 0.000 0.238 381 D C -1.004 175.071 176.300 -0.374 0.000 1.354 381 D CA -0.310 53.537 54.000 -0.254 0.000 0.970 381 D CB 0.595 41.174 40.800 -0.367 0.000 1.369 381 D HN 0.214 nan 8.370 nan 0.000 0.585 382 F N 1.882 121.833 119.950 0.001 0.000 2.776 382 F HA 0.274 4.802 4.527 0.002 0.000 0.300 382 F C 1.981 177.757 175.800 -0.041 0.000 1.116 382 F CA 0.399 58.400 58.000 0.001 0.000 1.375 382 F CB 0.599 39.655 39.000 0.092 0.000 1.109 382 F HN 0.653 nan 8.300 nan 0.000 0.585 383 G N 1.365 110.194 108.800 0.048 0.000 2.333 383 G HA2 -0.292 3.669 3.960 0.003 0.000 0.296 383 G HA3 -0.292 3.669 3.960 0.003 0.000 0.296 383 G C 0.691 175.550 174.900 -0.068 0.000 1.059 383 G CA 0.160 45.237 45.100 -0.038 0.000 1.050 383 G HN 0.445 nan 8.290 nan 0.000 0.508 384 L N 0.617 121.798 121.223 -0.070 0.000 2.478 384 L HA 0.011 4.353 4.340 0.003 0.000 0.223 384 L C 2.810 179.321 176.870 -0.599 0.000 1.140 384 L CA 1.234 55.978 54.840 -0.159 0.000 0.842 384 L CB -0.193 41.899 42.059 0.056 0.000 0.953 384 L HN 0.563 nan 8.230 nan 0.000 0.452 385 S N 0.100 115.261 115.700 -0.899 0.000 2.493 385 S HA -0.169 4.302 4.470 0.003 0.000 0.243 385 S C 1.678 175.964 174.600 -0.522 0.000 0.991 385 S CA 0.805 58.283 58.200 -1.204 0.000 0.957 385 S CB -0.354 62.451 63.200 -0.658 0.000 0.756 385 S HN 0.538 nan 8.310 nan 0.000 0.521 386 R N -0.511 119.797 120.500 -0.321 0.000 2.437 386 R HA 0.468 4.809 4.340 0.003 0.000 0.257 386 R C 1.107 177.346 176.300 -0.102 0.000 0.927 386 R CA 0.076 56.083 56.100 -0.155 0.000 1.078 386 R CB 0.083 30.320 30.300 -0.104 0.000 1.161 386 R HN 0.406 nan 8.270 nan 0.000 0.529 387 L N -0.846 120.305 121.223 -0.120 0.000 2.746 387 L HA 0.355 4.697 4.340 0.003 0.000 0.230 387 L C 0.145 176.990 176.870 -0.042 0.000 1.034 387 L CA 0.492 55.292 54.840 -0.066 0.000 0.922 387 L CB 0.404 42.425 42.059 -0.062 0.000 1.496 387 L HN -0.092 nan 8.230 nan 0.000 0.498 388 M N 1.339 120.923 119.600 -0.027 0.000 2.250 388 M HA 0.142 4.623 4.480 0.003 0.000 0.337 388 M C 0.586 176.924 176.300 0.064 0.000 1.161 388 M CA 0.657 55.984 55.300 0.046 0.000 1.088 388 M CB 0.116 32.829 32.600 0.188 0.000 1.639 388 M HN 0.354 nan 8.290 nan 0.000 0.447 389 T N 0.144 114.729 114.554 0.051 0.000 2.844 389 T HA 0.646 4.997 4.350 0.003 0.000 0.274 389 T C 1.101 175.841 174.700 0.066 0.000 0.991 389 T CA 0.563 62.694 62.100 0.052 0.000 0.983 389 T CB 1.406 70.290 68.868 0.027 0.000 1.310 389 T HN 0.908 nan 8.240 nan 0.000 0.596 390 G N 0.612 109.447 108.800 0.058 0.000 2.530 390 G HA2 -0.266 3.696 3.960 0.003 0.000 0.247 390 G HA3 -0.266 3.696 3.960 0.003 0.000 0.247 390 G C 0.396 175.341 174.900 0.075 0.000 1.067 390 G CA 1.440 46.575 45.100 0.058 0.000 0.650 390 G HN 1.100 nan 8.290 nan 0.000 0.531 391 D N -4.155 116.305 120.400 0.099 0.000 5.516 391 D HA -0.104 4.537 4.640 0.003 0.000 0.369 391 D C 1.374 177.757 176.300 0.140 0.000 1.860 391 D CA 1.448 55.519 54.000 0.117 0.000 1.104 391 D CB -1.097 39.761 40.800 0.098 0.000 1.423 391 D HN 0.805 nan 8.370 nan 0.000 0.681 392 T N -0.984 113.635 114.554 0.108 0.000 12.320 392 T HA -0.308 4.043 4.350 0.003 0.000 0.419 392 T C 0.304 174.949 174.700 -0.092 0.000 1.443 392 T CA 2.414 64.528 62.100 0.024 0.000 2.389 392 T CB -1.458 67.356 68.868 -0.090 0.000 2.854 392 T HN 0.368 nan 8.240 nan 0.000 0.830 393 Y N 2.575 122.943 120.300 0.113 0.000 2.360 393 Y HA 0.567 5.119 4.550 0.002 0.000 0.337 393 Y C 0.807 176.784 175.900 0.128 0.000 1.039 393 Y CA -0.429 57.749 58.100 0.130 0.000 1.109 393 Y CB 1.746 40.259 38.460 0.088 0.000 1.201 393 Y HN 0.383 nan 8.280 nan 0.000 0.458 394 T N -0.964 113.768 114.554 0.297 0.000 2.906 394 T HA 0.824 5.176 4.350 0.003 0.000 0.295 394 T C -0.331 174.514 174.700 0.242 0.000 1.075 394 T CA -1.221 61.007 62.100 0.213 0.000 1.005 394 T CB 1.467 70.420 68.868 0.142 0.000 1.136 394 T HN 0.818 nan 8.240 nan 0.000 0.498 395 A N 1.873 124.800 122.820 0.179 0.000 2.511 395 A HA 0.471 4.792 4.320 0.003 0.000 0.242 395 A C 0.166 177.869 177.584 0.199 0.000 1.069 395 A CA 0.075 52.217 52.037 0.176 0.000 0.763 395 A CB -0.472 18.589 19.000 0.102 0.000 1.001 395 A HN 1.111 nan 8.150 nan 0.000 0.498 396 H N 1.014 120.121 119.070 0.063 0.000 3.153 396 H HA 0.384 4.942 4.556 0.004 0.000 0.323 396 H C -0.021 175.231 175.328 -0.126 0.000 1.096 396 H CA 0.287 56.253 56.048 -0.137 0.000 1.385 396 H CB 0.983 30.519 29.762 -0.377 0.000 2.027 396 H HN 1.989 nan 8.280 nan 0.000 0.499 397 A N 2.716 125.169 122.820 -0.612 0.000 2.832 397 A HA -0.171 4.150 4.320 0.003 0.000 0.280 397 A C 1.766 179.345 177.584 -0.009 0.000 1.464 397 A CA 2.232 54.063 52.037 -0.344 0.000 0.804 397 A CB -2.181 16.615 19.000 -0.340 0.000 1.020 397 A HN 2.238 nan 8.150 nan 0.000 0.563 398 G N -3.466 105.335 108.800 0.001 0.000 2.234 398 G HA2 0.126 4.088 3.960 0.003 0.000 0.260 398 G HA3 0.126 4.088 3.960 0.003 0.000 0.260 398 G C 0.946 175.916 174.900 0.115 0.000 0.987 398 G CA 1.483 46.614 45.100 0.053 0.000 0.625 398 G HN 2.537 nan 8.290 nan 0.000 0.532 399 A N -0.673 122.286 122.820 0.232 0.000 3.540 399 A HA 0.893 5.215 4.320 0.003 0.000 0.180 399 A C -0.005 177.776 177.584 0.329 0.000 1.231 399 A CA -0.076 52.112 52.037 0.251 0.000 0.873 399 A CB 0.905 20.054 19.000 0.248 0.000 1.548 399 A HN 0.303 nan 8.150 nan 0.000 0.570 400 K N -0.056 120.525 120.400 0.302 0.000 2.463 400 K HA 0.560 4.881 4.320 0.003 0.000 0.255 400 K C -2.129 174.751 176.600 0.466 0.000 0.942 400 K CA -0.049 56.458 56.287 0.368 0.000 0.814 400 K CB 1.530 34.137 32.500 0.179 0.000 1.122 400 K HN 0.420 nan 8.250 nan 0.000 0.425 401 F N 3.221 123.350 119.950 0.298 0.000 2.508 401 F HA 0.328 4.855 4.527 -0.000 0.000 0.325 401 F C -1.895 174.059 175.800 0.257 0.000 1.090 401 F CA -2.686 55.498 58.000 0.306 0.000 0.945 401 F CB 1.535 40.639 39.000 0.173 0.000 1.156 401 F HN 0.293 nan 8.300 nan 0.000 0.463 402 P HA 0.074 nan 4.420 nan 0.000 0.260 402 P C 0.989 178.473 177.300 0.307 0.000 1.651 402 P CA -0.011 63.132 63.100 0.071 0.000 1.139 402 P CB 0.014 31.564 31.700 -0.250 0.000 1.756 403 I N 2.450 123.144 120.570 0.205 0.000 2.181 403 I HA -0.266 3.905 4.170 0.003 0.000 0.247 403 I C 1.820 177.975 176.117 0.064 0.000 1.081 403 I CA 1.815 63.157 61.300 0.071 0.000 1.340 403 I CB -1.249 36.731 38.000 -0.033 0.000 1.036 403 I HN 0.321 nan 8.210 nan 0.000 0.417 404 K N -1.485 118.980 120.400 0.108 0.000 2.426 404 K HA -0.069 4.252 4.320 0.003 0.000 0.193 404 K C 1.650 178.187 176.600 -0.106 0.000 1.028 404 K CA 0.305 56.538 56.287 -0.090 0.000 1.047 404 K CB 0.103 32.472 32.500 -0.218 0.000 0.821 404 K HN 0.419 nan 8.250 nan 0.000 0.513 405 W N 1.271 122.670 121.300 0.166 0.000 3.103 405 W HA 0.120 4.781 4.660 0.001 0.000 0.325 405 W C -0.064 176.645 176.519 0.317 0.000 1.170 405 W CA -0.086 57.413 57.345 0.256 0.000 1.712 405 W CB 0.583 30.149 29.460 0.177 0.000 1.068 405 W HN -0.205 nan 8.180 nan 0.000 0.592 406 T N 1.642 116.406 114.554 0.349 0.000 2.771 406 T HA 0.482 4.834 4.350 0.003 0.000 0.291 406 T C 0.457 174.989 174.700 -0.280 0.000 0.954 406 T CA -0.307 61.889 62.100 0.160 0.000 1.045 406 T CB 1.876 70.860 68.868 0.193 0.000 0.917 406 T HN -0.014 nan 8.240 nan 0.000 0.484 407 A N 5.450 127.972 122.820 -0.497 0.000 2.520 407 A HA 0.319 4.641 4.320 0.003 0.000 0.235 407 A C -1.031 175.999 177.584 -0.923 0.000 1.065 407 A CA -1.078 50.264 52.037 -1.158 0.000 0.764 407 A CB -0.190 18.442 19.000 -0.614 0.000 1.002 407 A HN 0.527 nan 8.150 nan 0.000 0.502 408 P HA -0.225 nan 4.420 nan 0.000 0.216 408 P C 1.292 178.284 177.300 -0.512 0.000 1.153 408 P CA 1.771 64.384 63.100 -0.811 0.000 0.858 408 P CB 0.050 30.809 31.700 -1.567 0.000 0.789 409 E N -0.472 119.403 120.200 -0.541 0.000 2.274 409 E HA -0.071 4.281 4.350 0.003 0.000 0.194 409 E C 1.541 177.970 176.600 -0.284 0.000 0.996 409 E CA 1.207 57.437 56.400 -0.284 0.000 0.840 409 E CB -1.022 28.600 29.700 -0.131 0.000 0.772 409 E HN 0.179 nan 8.360 nan 0.000 0.491 410 S N 1.085 116.534 115.700 -0.419 0.000 2.395 410 S HA 0.086 4.558 4.470 0.003 0.000 0.225 410 S C 2.126 176.593 174.600 -0.221 0.000 1.027 410 S CA 0.486 58.374 58.200 -0.520 0.000 0.965 410 S CB -0.152 62.541 63.200 -0.846 0.000 0.812 410 S HN 0.174 nan 8.310 nan 0.000 0.482 411 L N 1.094 122.152 121.223 -0.275 0.000 2.027 411 L HA -0.052 4.290 4.340 0.003 0.000 0.206 411 L C 2.784 179.465 176.870 -0.314 0.000 1.074 411 L CA 1.284 55.933 54.840 -0.318 0.000 0.745 411 L CB -0.609 41.230 42.059 -0.365 0.000 0.898 411 L HN 0.327 nan 8.230 nan 0.000 0.433 412 A N -1.062 121.445 122.820 -0.521 0.000 1.929 412 A HA -0.129 4.193 4.320 0.003 0.000 0.216 412 A C 1.495 178.690 177.584 -0.648 0.000 1.176 412 A CA 1.262 52.812 52.037 -0.811 0.000 0.628 412 A CB -0.350 17.883 19.000 -1.279 0.000 0.816 412 A HN 0.533 nan 8.150 nan 0.000 0.444 413 Y N -2.780 117.486 120.300 -0.056 0.000 2.626 413 Y HA 0.251 4.803 4.550 0.003 0.000 0.248 413 Y C 0.678 176.596 175.900 0.030 0.000 1.147 413 Y CA -0.196 57.893 58.100 -0.018 0.000 1.219 413 Y CB 0.107 38.556 38.460 -0.019 0.000 1.279 413 Y HN 0.383 nan 8.280 nan 0.000 0.541 414 N N 1.761 120.556 118.700 0.159 0.000 2.721 414 N HA -0.225 4.517 4.740 0.003 0.000 0.249 414 N C -0.936 174.732 175.510 0.264 0.000 1.072 414 N CA 0.535 53.766 53.050 0.302 0.000 0.710 414 N CB -0.480 38.215 38.487 0.348 0.000 0.993 414 N HN 0.300 nan 8.380 nan 0.000 0.547 415 K N 0.684 121.122 120.400 0.065 0.000 2.262 415 K HA 0.260 4.582 4.320 0.003 0.000 0.282 415 K C -0.732 175.767 176.600 -0.169 0.000 1.066 415 K CA -0.120 56.198 56.287 0.051 0.000 0.901 415 K CB 0.502 33.035 32.500 0.056 0.000 1.089 415 K HN 0.056 nan 8.250 nan 0.000 0.476 416 F N 1.046 121.054 119.950 0.097 0.000 2.469 416 F HA 0.365 4.891 4.527 -0.001 0.000 0.332 416 F C 0.631 176.484 175.800 0.089 0.000 1.103 416 F CA -0.307 57.750 58.000 0.096 0.000 0.979 416 F CB 1.998 41.054 39.000 0.093 0.000 1.137 416 F HN 0.540 nan 8.300 nan 0.000 0.463 417 S N 1.786 117.627 115.700 0.235 0.000 2.661 417 S HA 0.371 4.843 4.470 0.003 0.000 0.268 417 S C -0.007 174.715 174.600 0.204 0.000 1.162 417 S CA -0.748 57.560 58.200 0.179 0.000 0.817 417 S CB 0.866 64.132 63.200 0.110 0.000 1.141 417 S HN 0.511 nan 8.310 nan 0.000 0.477 418 I N 1.278 121.958 120.570 0.183 0.000 2.614 418 I HA 0.069 4.240 4.170 0.003 0.000 0.258 418 I C 1.872 178.116 176.117 0.211 0.000 1.189 418 I CA 1.411 62.856 61.300 0.241 0.000 1.462 418 I CB -0.355 37.776 38.000 0.219 0.000 1.092 418 I HN 0.584 nan 8.210 nan 0.000 0.442 419 K N 0.180 120.658 120.400 0.129 0.000 2.228 419 K HA 0.043 4.364 4.320 0.003 0.000 0.202 419 K C 2.227 178.915 176.600 0.147 0.000 1.051 419 K CA 1.281 57.619 56.287 0.084 0.000 0.960 419 K CB -0.513 32.019 32.500 0.052 0.000 0.743 419 K HN 0.516 nan 8.250 nan 0.000 0.458 420 S N 1.160 116.956 115.700 0.159 0.000 2.428 420 S HA -0.098 4.374 4.470 0.003 0.000 0.230 420 S C 1.400 176.205 174.600 0.341 0.000 1.014 420 S CA 0.919 59.234 58.200 0.192 0.000 0.957 420 S CB -0.101 63.126 63.200 0.045 0.000 0.784 420 S HN 0.123 nan 8.310 nan 0.000 0.499 421 D N 1.849 122.469 120.400 0.367 0.000 2.117 421 D HA -0.017 4.625 4.640 0.003 0.000 0.198 421 D C 2.117 178.746 176.300 0.548 0.000 0.982 421 D CA 0.831 55.116 54.000 0.476 0.000 0.828 421 D CB -0.564 40.555 40.800 0.533 0.000 0.967 421 D HN 0.295 nan 8.370 nan 0.000 0.464 422 V N 1.043 121.128 119.914 0.284 0.000 2.282 422 V HA -0.232 3.890 4.120 0.003 0.000 0.249 422 V C 2.207 178.450 176.094 0.248 0.000 1.057 422 V CA 1.497 63.787 62.300 -0.017 0.000 1.032 422 V CB -0.516 31.124 31.823 -0.306 0.000 0.645 422 V HN 0.400 nan 8.190 nan 0.000 0.447 423 W N 1.059 122.462 121.300 0.172 0.000 2.335 423 W HA -0.270 4.394 4.660 0.006 0.000 0.311 423 W C 2.508 179.259 176.519 0.387 0.000 1.213 423 W CA 2.647 60.159 57.345 0.278 0.000 1.274 423 W CB -0.576 29.002 29.460 0.196 0.000 1.148 423 W HN 0.304 nan 8.180 nan 0.000 0.498 424 A N 0.161 123.372 122.820 0.653 0.000 1.902 424 A HA -0.249 4.073 4.320 0.003 0.000 0.217 424 A C 1.951 179.821 177.584 0.477 0.000 1.181 424 A CA 1.661 54.056 52.037 0.596 0.000 0.623 424 A CB -1.681 17.643 19.000 0.540 0.000 0.818 424 A HN 0.390 nan 8.150 nan 0.000 0.443 425 F N 1.317 121.457 119.950 0.316 0.000 2.202 425 F HA -0.101 4.427 4.527 0.002 0.000 0.301 425 F C 2.196 178.072 175.800 0.126 0.000 1.082 425 F CA 1.463 59.605 58.000 0.238 0.000 1.313 425 F CB -0.486 38.735 39.000 0.369 0.000 1.024 425 F HN 0.203 nan 8.300 nan 0.000 0.495 426 G N -0.209 108.678 108.800 0.144 0.000 2.418 426 G HA2 -0.198 3.764 3.960 0.003 0.000 0.217 426 G HA3 -0.198 3.764 3.960 0.003 0.000 0.217 426 G C 1.684 176.616 174.900 0.054 0.000 1.158 426 G CA 1.098 46.074 45.100 -0.206 0.000 0.771 426 G HN 0.338 nan 8.290 nan 0.000 0.545 427 V N 0.785 120.900 119.914 0.335 0.000 2.358 427 V HA -0.095 4.026 4.120 0.003 0.000 0.246 427 V C 2.642 178.874 176.094 0.229 0.000 1.047 427 V CA 1.397 63.858 62.300 0.269 0.000 1.035 427 V CB -0.422 31.391 31.823 -0.017 0.000 0.658 427 V HN 0.341 nan 8.190 nan 0.000 0.452 428 L N -0.027 121.310 121.223 0.190 0.000 2.079 428 L HA -0.162 4.180 4.340 0.003 0.000 0.210 428 L C 2.179 179.007 176.870 -0.071 0.000 1.081 428 L CA 1.831 56.732 54.840 0.102 0.000 0.752 428 L CB -0.736 41.303 42.059 -0.034 0.000 0.896 428 L HN 0.218 nan 8.230 nan 0.000 0.433 429 L N -2.161 118.911 121.223 -0.250 0.000 2.079 429 L HA -0.266 4.075 4.340 0.003 0.000 0.210 429 L C 2.375 179.239 176.870 -0.010 0.000 1.081 429 L CA 1.842 56.536 54.840 -0.242 0.000 0.752 429 L CB -0.613 41.291 42.059 -0.258 0.000 0.896 429 L HN 0.533 nan 8.230 nan 0.000 0.433 430 W N 0.981 122.242 121.300 -0.065 0.000 2.453 430 W HA -0.104 4.558 4.660 0.003 0.000 0.289 430 W C 2.384 178.889 176.519 -0.023 0.000 1.215 430 W CA 0.959 58.304 57.345 0.001 0.000 1.297 430 W CB 0.124 29.635 29.460 0.084 0.000 1.113 430 W HN 0.042 nan 8.180 nan 0.000 0.551 431 E N 0.479 120.881 120.200 0.336 0.000 2.058 431 E HA -0.284 4.068 4.350 0.003 0.000 0.194 431 E C 2.072 178.632 176.600 -0.068 0.000 0.997 431 E CA 2.062 58.572 56.400 0.184 0.000 0.801 431 E CB -0.550 29.324 29.700 0.290 0.000 0.746 431 E HN 0.367 nan 8.360 nan 0.000 0.450 432 I N 1.116 121.627 120.570 -0.098 0.000 2.179 432 I HA -0.279 3.892 4.170 0.003 0.000 0.242 432 I C 2.598 178.501 176.117 -0.357 0.000 1.088 432 I CA 0.972 62.145 61.300 -0.211 0.000 1.357 432 I CB -0.386 37.497 38.000 -0.195 0.000 1.051 432 I HN 0.089 nan 8.210 nan 0.000 0.409 433 A N 0.579 123.212 122.820 -0.310 0.000 1.940 433 A HA -0.222 4.099 4.320 0.003 0.000 0.219 433 A C 2.220 179.546 177.584 -0.430 0.000 1.176 433 A CA 2.386 54.214 52.037 -0.349 0.000 0.631 433 A CB -1.040 17.786 19.000 -0.290 0.000 0.814 433 A HN 0.547 nan 8.150 nan 0.000 0.446 434 T N -6.570 107.670 114.554 -0.522 0.000 3.122 434 T HA 0.248 4.600 4.350 0.003 0.000 0.250 434 T C 0.277 174.912 174.700 -0.108 0.000 1.067 434 T CA 0.178 62.020 62.100 -0.430 0.000 0.966 434 T CB -0.660 67.704 68.868 -0.841 0.000 1.002 434 T HN 0.501 nan 8.240 nan 0.000 0.542 435 Y N 1.197 121.398 120.300 -0.165 0.000 3.491 435 Y HA -0.140 4.412 4.550 0.003 0.000 0.215 435 Y C 1.452 177.322 175.900 -0.050 0.000 1.219 435 Y CA 0.962 59.010 58.100 -0.086 0.000 1.485 435 Y CB -1.974 36.437 38.460 -0.082 0.000 1.450 435 Y HN 0.728 nan 8.280 nan 0.000 0.603 436 G N -1.372 107.450 108.800 0.037 0.000 2.138 436 G HA2 -0.275 3.686 3.960 0.003 0.000 0.193 436 G HA3 -0.275 3.686 3.960 0.003 0.000 0.193 436 G C 0.281 175.257 174.900 0.128 0.000 0.998 436 G CA -0.158 45.004 45.100 0.104 0.000 0.668 436 G HN 0.357 nan 8.290 nan 0.000 0.516 437 M N 1.046 120.686 119.600 0.067 0.000 2.252 437 M HA 0.276 4.758 4.480 0.003 0.000 0.321 437 M C 1.310 177.828 176.300 0.362 0.000 1.070 437 M CA 0.525 55.920 55.300 0.159 0.000 1.143 437 M CB 0.663 33.303 32.600 0.067 0.000 1.498 437 M HN 0.271 nan 8.290 nan 0.000 0.445 438 S N 2.288 118.182 115.700 0.323 0.000 2.548 438 S HA 0.330 4.801 4.470 0.003 0.000 0.277 438 S C -2.267 172.478 174.600 0.241 0.000 1.315 438 S CA -1.499 56.877 58.200 0.295 0.000 1.050 438 S CB 0.466 63.788 63.200 0.205 0.000 0.918 438 S HN 0.297 nan 8.310 nan 0.000 0.497 439 P HA 0.186 nan 4.420 nan 0.000 0.272 439 P C -0.814 176.222 177.300 -0.439 0.000 1.240 439 P CA -0.087 62.593 63.100 -0.700 0.000 0.791 439 P CB -0.120 31.053 31.700 -0.879 0.000 0.978 440 Y N -2.142 117.764 120.300 -0.657 0.000 3.001 440 Y HA -0.173 4.379 4.550 0.003 0.000 0.207 440 Y C -1.449 174.358 175.900 -0.155 0.000 1.231 440 Y CA -0.332 57.566 58.100 -0.336 0.000 1.024 440 Y CB -2.331 35.961 38.460 -0.280 0.000 1.267 440 Y HN 0.364 nan 8.280 nan 0.000 0.501 441 P HA 0.094 nan 4.420 nan 0.000 0.261 441 P C 1.196 178.537 177.300 0.067 0.000 1.183 441 P CA 1.837 64.987 63.100 0.084 0.000 0.761 441 P CB 1.081 32.875 31.700 0.157 0.000 0.785 442 G N 3.061 111.892 108.800 0.053 0.000 2.179 442 G HA2 -0.246 3.715 3.960 0.003 0.000 0.260 442 G HA3 -0.246 3.715 3.960 0.003 0.000 0.260 442 G C 0.109 175.013 174.900 0.007 0.000 0.977 442 G CA -0.196 44.923 45.100 0.031 0.000 0.641 442 G HN 0.531 nan 8.290 nan 0.000 0.533 443 I N 1.534 122.107 120.570 0.004 0.000 2.331 443 I HA 0.274 4.446 4.170 0.003 0.000 0.292 443 I C -0.134 175.954 176.117 -0.047 0.000 0.998 443 I CA -0.883 60.393 61.300 -0.040 0.000 1.267 443 I CB 1.050 39.017 38.000 -0.055 0.000 1.386 443 I HN -0.078 nan 8.210 nan 0.000 0.476 444 D N 4.906 125.271 120.400 -0.058 0.000 2.414 444 D HA 0.058 4.699 4.640 0.003 0.000 0.242 444 D C 1.000 177.253 176.300 -0.077 0.000 1.129 444 D CA -0.156 53.814 54.000 -0.049 0.000 0.885 444 D CB 1.435 42.210 40.800 -0.042 0.000 1.198 444 D HN 0.267 nan 8.370 nan 0.000 0.437 445 L N 2.370 123.557 121.223 -0.060 0.000 2.127 445 L HA -0.209 4.132 4.340 0.003 0.000 0.211 445 L C 2.443 179.260 176.870 -0.089 0.000 1.089 445 L CA 1.411 56.202 54.840 -0.082 0.000 0.757 445 L CB -1.244 40.794 42.059 -0.035 0.000 0.899 445 L HN 0.449 nan 8.230 nan 0.000 0.434 446 S N -1.813 113.851 115.700 -0.060 0.000 2.515 446 S HA -0.118 4.354 4.470 0.003 0.000 0.231 446 S C 1.738 176.304 174.600 -0.057 0.000 0.987 446 S CA 0.522 58.692 58.200 -0.050 0.000 0.936 446 S CB -0.178 63.003 63.200 -0.033 0.000 0.766 446 S HN 0.483 nan 8.310 nan 0.000 0.528 447 Q N 0.367 120.117 119.800 -0.084 0.000 2.352 447 Q HA 0.274 4.615 4.340 0.003 0.000 0.212 447 Q C 2.147 178.069 176.000 -0.129 0.000 0.888 447 Q CA 0.290 56.036 55.803 -0.094 0.000 0.934 447 Q CB 0.026 28.696 28.738 -0.114 0.000 1.093 447 Q HN 0.505 nan 8.270 nan 0.000 0.523 448 V N 0.637 120.444 119.914 -0.179 0.000 2.255 448 V HA -0.302 3.820 4.120 0.003 0.000 0.247 448 V C 2.045 178.031 176.094 -0.180 0.000 1.051 448 V CA 2.110 64.232 62.300 -0.297 0.000 1.018 448 V CB -0.752 30.816 31.823 -0.426 0.000 0.641 448 V HN 0.328 nan 8.190 nan 0.000 0.445 449 Y N 1.091 121.277 120.300 -0.191 0.000 2.145 449 Y HA -0.203 4.349 4.550 0.004 0.000 0.286 449 Y C 2.690 178.574 175.900 -0.027 0.000 1.145 449 Y CA 1.994 60.025 58.100 -0.116 0.000 1.148 449 Y CB -0.135 38.248 38.460 -0.128 0.000 0.981 449 Y HN 0.321 nan 8.280 nan 0.000 0.507 450 E N 0.287 120.549 120.200 0.103 0.000 2.085 450 E HA -0.240 4.112 4.350 0.003 0.000 0.194 450 E C 2.285 178.850 176.600 -0.059 0.000 0.994 450 E CA 1.631 58.051 56.400 0.034 0.000 0.801 450 E CB -0.556 29.158 29.700 0.024 0.000 0.743 450 E HN 0.535 nan 8.360 nan 0.000 0.453 451 L N 0.650 121.826 121.223 -0.080 0.000 2.046 451 L HA -0.175 4.166 4.340 0.003 0.000 0.208 451 L C 2.632 179.523 176.870 0.034 0.000 1.077 451 L CA 0.822 55.622 54.840 -0.066 0.000 0.747 451 L CB -0.408 41.540 42.059 -0.184 0.000 0.896 451 L HN 0.102 nan 8.230 nan 0.000 0.432 452 L N -0.540 120.692 121.223 0.015 0.000 2.083 452 L HA -0.234 4.108 4.340 0.003 0.000 0.209 452 L C 2.507 179.433 176.870 0.094 0.000 1.083 452 L CA 1.314 56.236 54.840 0.136 0.000 0.752 452 L CB -0.561 41.561 42.059 0.104 0.000 0.899 452 L HN 0.334 nan 8.230 nan 0.000 0.433 453 E N 0.672 120.783 120.200 -0.148 0.000 2.204 453 E HA -0.195 4.156 4.350 0.003 0.000 0.195 453 E C 1.685 178.036 176.600 -0.415 0.000 0.990 453 E CA 0.906 56.977 56.400 -0.548 0.000 0.821 453 E CB 0.218 29.683 29.700 -0.393 0.000 0.750 453 E HN 0.411 nan 8.360 nan 0.000 0.477 454 K N -0.046 120.246 120.400 -0.179 0.000 2.404 454 K HA -0.015 4.306 4.320 0.003 0.000 0.194 454 K C -0.011 176.562 176.600 -0.046 0.000 1.023 454 K CA 0.620 56.841 56.287 -0.110 0.000 1.094 454 K CB 0.428 32.898 32.500 -0.050 0.000 0.841 454 K HN 0.038 nan 8.250 nan 0.000 0.523 455 D N -1.149 119.242 120.400 -0.015 0.000 3.044 455 D HA -0.221 4.421 4.640 0.003 0.000 0.206 455 D C -0.628 175.737 176.300 0.109 0.000 1.053 455 D CA 0.318 54.351 54.000 0.055 0.000 0.990 455 D CB -1.553 39.255 40.800 0.013 0.000 1.078 455 D HN 0.348 nan 8.370 nan 0.000 0.433 456 Y N 1.467 121.781 120.300 0.024 0.000 2.610 456 Y HA 0.412 4.963 4.550 0.002 0.000 0.332 456 Y C 0.267 176.203 175.900 0.060 0.000 1.201 456 Y CA 0.337 58.460 58.100 0.039 0.000 1.465 456 Y CB 0.423 38.892 38.460 0.017 0.000 1.283 456 Y HN -0.088 nan 8.280 nan 0.000 0.563 457 R N 5.778 125.841 120.500 -0.728 0.000 2.740 457 R HA 0.322 4.664 4.340 0.003 0.000 0.273 457 R C -0.865 174.957 176.300 -0.798 0.000 0.998 457 R CA -1.228 54.552 56.100 -0.532 0.000 0.900 457 R CB 1.704 31.944 30.300 -0.101 0.000 1.223 457 R HN 0.878 nan 8.270 nan 0.000 0.466 458 M N 1.924 121.120 119.600 -0.673 0.000 2.248 458 M HA -0.017 4.464 4.480 0.003 0.000 0.343 458 M C 0.569 176.887 176.300 0.030 0.000 1.243 458 M CA 1.122 56.150 55.300 -0.452 0.000 1.025 458 M CB 0.174 32.273 32.600 -0.836 0.000 1.759 458 M HN 0.233 nan 8.290 nan 0.000 0.452 459 E N 1.728 121.950 120.200 0.037 0.000 2.408 459 E HA 0.073 4.424 4.350 0.003 0.000 0.259 459 E C -0.091 176.490 176.600 -0.031 0.000 1.110 459 E CA -0.334 56.086 56.400 0.033 0.000 0.929 459 E CB 0.533 30.234 29.700 0.002 0.000 0.971 459 E HN 0.435 nan 8.360 nan 0.000 0.438 460 R N 2.717 122.786 120.500 -0.718 0.000 2.480 460 R HA 0.033 4.375 4.340 0.003 0.000 0.303 460 R C -2.188 173.967 176.300 -0.242 0.000 0.985 460 R CA -1.048 54.555 56.100 -0.828 0.000 1.051 460 R CB 0.063 29.712 30.300 -1.084 0.000 0.935 460 R HN 0.177 nan 8.270 nan 0.000 0.410 461 P HA -0.031 nan 4.420 nan 0.000 0.269 461 P C -0.996 176.226 177.300 -0.130 0.000 1.209 461 P CA -0.183 62.828 63.100 -0.148 0.000 0.776 461 P CB 0.582 32.081 31.700 -0.334 0.000 0.876 462 E N 1.650 121.793 120.200 -0.096 0.000 2.558 462 E HA 0.203 4.554 4.350 0.003 0.000 0.255 462 E C 1.404 177.966 176.600 -0.063 0.000 0.968 462 E CA 1.798 58.156 56.400 -0.069 0.000 0.939 462 E CB -0.845 28.828 29.700 -0.046 0.000 0.921 462 E HN 0.715 nan 8.360 nan 0.000 0.477 463 G N 3.175 111.944 108.800 -0.052 0.000 2.179 463 G HA2 -0.329 3.632 3.960 0.003 0.000 0.260 463 G HA3 -0.329 3.632 3.960 0.003 0.000 0.260 463 G C 0.463 175.342 174.900 -0.035 0.000 0.977 463 G CA 0.044 45.124 45.100 -0.033 0.000 0.641 463 G HN 0.784 nan 8.290 nan 0.000 0.533 464 C N 3.552 122.818 119.300 -0.057 0.000 2.576 464 C HA 0.586 5.048 4.460 0.003 0.000 0.401 464 C C -0.936 174.046 174.990 -0.014 0.000 1.314 464 C CA -1.723 57.272 59.018 -0.039 0.000 1.855 464 C CB 0.051 27.765 27.740 -0.044 0.000 2.537 464 C HN 0.452 nan 8.230 nan 0.000 0.578 465 P HA 0.089 nan 4.420 nan 0.000 0.267 465 P C 0.439 177.753 177.300 0.023 0.000 1.200 465 P CA 0.492 63.595 63.100 0.005 0.000 0.772 465 P CB 0.553 32.254 31.700 0.001 0.000 0.855 466 E N 2.646 122.856 120.200 0.017 0.000 2.097 466 E HA -0.232 4.120 4.350 0.003 0.000 0.196 466 E C 1.841 178.464 176.600 0.038 0.000 1.000 466 E CA 1.697 58.125 56.400 0.046 0.000 0.804 466 E CB -0.330 29.384 29.700 0.022 0.000 0.740 466 E HN 0.440 nan 8.360 nan 0.000 0.454 467 K N -0.402 119.987 120.400 -0.018 0.000 2.097 467 K HA -0.098 4.224 4.320 0.003 0.000 0.205 467 K C 1.909 178.443 176.600 -0.110 0.000 1.050 467 K CA 1.268 57.512 56.287 -0.072 0.000 0.938 467 K CB 0.039 32.476 32.500 -0.105 0.000 0.718 467 K HN 0.055 nan 8.250 nan 0.000 0.442 468 V N 0.563 120.430 119.914 -0.077 0.000 2.358 468 V HA -0.233 3.888 4.120 0.003 0.000 0.246 468 V C 2.078 178.175 176.094 0.005 0.000 1.047 468 V CA 1.655 63.925 62.300 -0.050 0.000 1.035 468 V CB -0.647 31.213 31.823 0.063 0.000 0.658 468 V HN 0.359 nan 8.190 nan 0.000 0.452 469 Y N 1.174 121.429 120.300 -0.076 0.000 2.293 469 Y HA -0.176 4.375 4.550 0.003 0.000 0.291 469 Y C 2.441 178.263 175.900 -0.131 0.000 1.137 469 Y CA 1.690 59.736 58.100 -0.089 0.000 1.202 469 Y CB -0.154 38.282 38.460 -0.040 0.000 0.990 469 Y HN 0.379 nan 8.280 nan 0.000 0.537 470 E N -0.084 120.034 120.200 -0.137 0.000 2.077 470 E HA -0.223 4.129 4.350 0.003 0.000 0.193 470 E C 2.159 178.601 176.600 -0.262 0.000 0.989 470 E CA 1.602 57.881 56.400 -0.202 0.000 0.800 470 E CB -0.314 29.322 29.700 -0.107 0.000 0.746 470 E HN 0.461 nan 8.360 nan 0.000 0.452 471 L N 0.276 121.370 121.223 -0.215 0.000 2.046 471 L HA -0.213 4.128 4.340 0.003 0.000 0.208 471 L C 2.580 179.257 176.870 -0.321 0.000 1.077 471 L CA 1.014 55.743 54.840 -0.186 0.000 0.747 471 L CB -0.302 41.717 42.059 -0.067 0.000 0.896 471 L HN 0.227 nan 8.230 nan 0.000 0.432 472 M N -0.924 118.402 119.600 -0.457 0.000 2.073 472 M HA -0.237 4.244 4.480 0.003 0.000 0.258 472 M C 2.456 178.002 176.300 -1.256 0.000 1.070 472 M CA 1.697 56.426 55.300 -0.952 0.000 1.103 472 M CB -0.445 31.552 32.600 -1.006 0.000 1.321 472 M HN 0.164 nan 8.290 nan 0.000 0.405 473 R N 0.006 119.954 120.500 -0.920 0.000 2.152 473 R HA -0.033 4.309 4.340 0.003 0.000 0.232 473 R C 2.120 178.208 176.300 -0.354 0.000 1.117 473 R CA 1.476 57.230 56.100 -0.576 0.000 0.981 473 R CB -1.095 28.940 30.300 -0.442 0.000 0.870 473 R HN 0.449 nan 8.270 nan 0.000 0.451 474 A N 0.330 122.948 122.820 -0.335 0.000 1.929 474 A HA -0.117 4.205 4.320 0.003 0.000 0.216 474 A C 2.475 179.936 177.584 -0.205 0.000 1.176 474 A CA 1.172 53.089 52.037 -0.200 0.000 0.628 474 A CB -0.682 18.222 19.000 -0.159 0.000 0.816 474 A HN 0.372 nan 8.150 nan 0.000 0.444 475 C N -2.083 117.009 119.300 -0.347 0.000 2.419 475 C HA -0.099 4.363 4.460 0.003 0.000 0.281 475 C C 1.423 176.232 174.990 -0.302 0.000 1.336 475 C CA -0.077 58.750 59.018 -0.318 0.000 1.770 475 C CB -1.456 26.048 27.740 -0.394 0.000 1.929 475 C HN 0.805 nan 8.230 nan 0.000 0.509 476 W N 0.799 121.834 121.300 -0.441 0.000 3.269 476 W HA 0.302 4.963 4.660 0.002 0.000 0.413 476 W C 0.555 177.018 176.519 -0.094 0.000 1.057 476 W CA -0.673 56.214 57.345 -0.764 0.000 1.953 476 W CB -1.196 27.688 29.460 -0.960 0.000 1.053 476 W HN 0.374 nan 8.180 nan 0.000 0.753 477 Q N 0.238 120.161 119.800 0.204 0.000 2.349 477 Q HA -0.130 4.211 4.340 0.003 0.000 0.287 477 Q C 1.436 177.703 176.000 0.444 0.000 1.044 477 Q CA 0.297 56.266 55.803 0.276 0.000 0.918 477 Q CB 1.011 29.845 28.738 0.160 0.000 1.242 477 Q HN 0.370 nan 8.270 nan 0.000 0.405 478 W N 3.790 125.242 121.300 0.252 0.000 2.379 478 W HA -0.135 4.526 4.660 0.001 0.000 0.307 478 W C 0.384 176.984 176.519 0.135 0.000 1.200 478 W CA 0.786 58.251 57.345 0.201 0.000 1.297 478 W CB 0.233 29.754 29.460 0.102 0.000 1.140 478 W HN 0.571 nan 8.180 nan 0.000 0.507 479 N N 1.804 120.665 118.700 0.268 0.000 2.442 479 N HA 0.022 4.763 4.740 0.003 0.000 0.265 479 N C -1.543 174.017 175.510 0.082 0.000 1.138 479 N CA -1.465 51.672 53.050 0.144 0.000 0.956 479 N CB 1.195 39.788 38.487 0.175 0.000 1.067 479 N HN -0.096 nan 8.380 nan 0.000 0.474 480 P HA -0.156 nan 4.420 nan 0.000 0.218 480 P C 0.999 178.325 177.300 0.044 0.000 1.148 480 P CA 1.260 64.382 63.100 0.037 0.000 0.822 480 P CB 0.022 31.725 31.700 0.005 0.000 0.784 481 S N -1.060 114.666 115.700 0.042 0.000 2.447 481 S HA -0.107 4.365 4.470 0.003 0.000 0.233 481 S C 1.481 176.101 174.600 0.033 0.000 1.006 481 S CA 0.988 59.208 58.200 0.034 0.000 0.957 481 S CB -1.008 62.213 63.200 0.034 0.000 0.773 481 S HN 0.031 nan 8.310 nan 0.000 0.507 482 D N 1.538 121.969 120.400 0.051 0.000 2.363 482 D HA 0.118 4.760 4.640 0.003 0.000 0.220 482 D C 0.558 176.874 176.300 0.027 0.000 0.994 482 D CA 0.316 54.344 54.000 0.047 0.000 0.890 482 D CB -0.011 40.835 40.800 0.077 0.000 0.906 482 D HN 0.516 nan 8.370 nan 0.000 0.530 483 R N 1.535 122.047 120.500 0.021 0.000 2.441 483 R HA 0.269 4.611 4.340 0.003 0.000 0.284 483 R C -2.146 174.114 176.300 -0.066 0.000 1.070 483 R CA -1.442 54.648 56.100 -0.018 0.000 1.047 483 R CB 0.494 30.795 30.300 0.003 0.000 1.016 483 R HN 0.003 nan 8.270 nan 0.000 0.477 484 P HA -0.045 nan 4.420 nan 0.000 0.271 484 P C -0.457 176.733 177.300 -0.183 0.000 1.233 484 P CA -0.225 62.805 63.100 -0.118 0.000 0.789 484 P CB 0.660 32.289 31.700 -0.119 0.000 0.951 485 S N -0.011 115.607 115.700 -0.137 0.000 2.632 485 S HA 0.254 4.726 4.470 0.003 0.000 0.267 485 S C 1.044 175.527 174.600 -0.194 0.000 1.276 485 S CA -0.414 57.698 58.200 -0.147 0.000 0.998 485 S CB -0.016 63.166 63.200 -0.030 0.000 0.953 485 S HN 0.302 nan 8.310 nan 0.000 0.547 486 F N 0.695 120.608 119.950 -0.061 0.000 2.293 486 F HA 0.014 4.542 4.527 0.002 0.000 0.300 486 F C 2.759 178.538 175.800 -0.035 0.000 1.086 486 F CA 1.040 58.972 58.000 -0.112 0.000 1.375 486 F CB -0.631 38.288 39.000 -0.135 0.000 1.045 486 F HN 0.787 nan 8.300 nan 0.000 0.516 487 A N 0.347 123.267 122.820 0.166 0.000 1.883 487 A HA -0.250 4.071 4.320 0.003 0.000 0.217 487 A C 2.066 179.727 177.584 0.128 0.000 1.186 487 A CA 2.097 54.217 52.037 0.139 0.000 0.624 487 A CB -0.750 18.305 19.000 0.093 0.000 0.822 487 A HN 0.439 nan 8.150 nan 0.000 0.444 488 E N -0.550 119.689 120.200 0.066 0.000 2.072 488 E HA -0.109 4.242 4.350 0.003 0.000 0.191 488 E C 1.919 178.550 176.600 0.051 0.000 0.985 488 E CA 1.111 57.533 56.400 0.037 0.000 0.801 488 E CB -0.276 29.419 29.700 -0.008 0.000 0.750 488 E HN 0.698 nan 8.360 nan 0.000 0.452 489 I N 0.635 121.233 120.570 0.047 0.000 2.142 489 I HA -0.289 3.882 4.170 0.003 0.000 0.240 489 I C 2.586 178.856 176.117 0.255 0.000 1.078 489 I CA 1.470 62.835 61.300 0.108 0.000 1.343 489 I CB -0.295 37.678 38.000 -0.046 0.000 1.046 489 I HN 0.149 nan 8.210 nan 0.000 0.405 490 H N 0.792 119.943 119.070 0.136 0.000 2.353 490 H HA -0.255 4.303 4.556 0.003 0.000 0.298 490 H C 2.234 177.669 175.328 0.178 0.000 1.103 490 H CA 2.180 58.327 56.048 0.164 0.000 1.293 490 H CB -0.096 29.727 29.762 0.102 0.000 1.372 490 H HN 0.318 nan 8.280 nan 0.000 0.501 491 Q N -0.302 119.525 119.800 0.045 0.000 2.084 491 Q HA -0.155 4.186 4.340 0.003 0.000 0.202 491 Q C 2.395 178.368 176.000 -0.044 0.000 0.978 491 Q CA 1.343 57.127 55.803 -0.032 0.000 0.844 491 Q CB -0.268 28.492 28.738 0.037 0.000 0.898 491 Q HN 0.609 nan 8.270 nan 0.000 0.426 492 A N 0.017 122.823 122.820 -0.023 0.000 1.902 492 A HA -0.171 4.150 4.320 0.003 0.000 0.217 492 A C 1.731 179.236 177.584 -0.132 0.000 1.181 492 A CA 1.267 53.246 52.037 -0.096 0.000 0.623 492 A CB -0.869 18.040 19.000 -0.152 0.000 0.818 492 A HN 0.462 nan 8.150 nan 0.000 0.443 493 F N -0.295 119.650 119.950 -0.010 0.000 2.206 493 F HA -0.046 4.483 4.527 0.002 0.000 0.298 493 F C 2.345 178.172 175.800 0.045 0.000 1.090 493 F CA 1.546 59.571 58.000 0.040 0.000 1.323 493 F CB -0.227 38.826 39.000 0.089 0.000 1.028 493 F HN 0.305 nan 8.300 nan 0.000 0.492 494 E N 0.138 120.375 120.200 0.062 0.000 2.085 494 E HA -0.172 4.180 4.350 0.003 0.000 0.194 494 E C 2.066 178.743 176.600 0.129 0.000 0.994 494 E CA 2.207 58.649 56.400 0.070 0.000 0.801 494 E CB -0.614 28.989 29.700 -0.161 0.000 0.743 494 E HN 0.229 nan 8.360 nan 0.000 0.453 495 T N 0.530 115.105 114.554 0.036 0.000 2.674 495 T HA -0.133 4.218 4.350 0.003 0.000 0.265 495 T C 1.901 176.608 174.700 0.011 0.000 1.039 495 T CA 1.814 63.920 62.100 0.010 0.000 1.150 495 T CB -0.260 68.593 68.868 -0.025 0.000 0.864 495 T HN 0.201 nan 8.240 nan 0.000 0.427 496 M N 0.198 119.801 119.600 0.005 0.000 2.149 496 M HA -0.054 4.428 4.480 0.003 0.000 0.261 496 M C 2.137 178.495 176.300 0.096 0.000 1.064 496 M CA 1.715 57.021 55.300 0.010 0.000 1.102 496 M CB -0.589 31.980 32.600 -0.052 0.000 1.369 496 M HN 0.281 nan 8.290 nan 0.000 0.408 497 F N 1.214 121.201 119.950 0.062 0.000 2.113 497 F HA -0.231 4.298 4.527 0.003 0.000 0.297 497 F C 2.597 178.426 175.800 0.048 0.000 1.103 497 F CA 1.338 59.394 58.000 0.093 0.000 1.248 497 F CB -0.117 38.976 39.000 0.155 0.000 0.999 497 F HN 0.042 nan 8.300 nan 0.000 0.475 498 Q N 0.872 120.488 119.800 -0.305 0.000 2.084 498 Q HA -0.261 4.081 4.340 0.003 0.000 0.202 498 Q C 2.179 178.002 176.000 -0.295 0.000 0.978 498 Q CA 1.980 57.534 55.803 -0.414 0.000 0.844 498 Q CB -0.771 27.885 28.738 -0.137 0.000 0.898 498 Q HN 0.685 nan 8.270 nan 0.000 0.426 499 E N -0.050 120.053 120.200 -0.162 0.000 2.085 499 E HA -0.168 4.183 4.350 0.003 0.000 0.194 499 E C 2.022 178.548 176.600 -0.124 0.000 0.994 499 E CA 1.381 57.712 56.400 -0.116 0.000 0.801 499 E CB -0.010 29.649 29.700 -0.068 0.000 0.743 499 E HN 0.170 nan 8.360 nan 0.000 0.453 500 S N -0.524 115.100 115.700 -0.127 0.000 2.383 500 S HA -0.103 4.369 4.470 0.003 0.000 0.227 500 S C 2.051 176.563 174.600 -0.146 0.000 1.026 500 S CA 1.382 59.527 58.200 -0.091 0.000 0.981 500 S CB -0.182 63.015 63.200 -0.005 0.000 0.818 500 S HN 0.297 nan 8.310 nan 0.000 0.472 501 S N 1.592 117.108 115.700 -0.307 0.000 2.368 501 S HA -0.031 4.440 4.470 0.003 0.000 0.225 501 S C 1.743 176.236 174.600 -0.178 0.000 1.030 501 S CA 1.157 59.174 58.200 -0.304 0.000 0.999 501 S CB -0.336 62.538 63.200 -0.545 0.000 0.844 501 S HN 0.436 nan 8.310 nan 0.000 0.459 502 I N 1.434 121.905 120.570 -0.166 0.000 2.142 502 I HA -0.101 4.070 4.170 0.003 0.000 0.240 502 I C 2.653 178.725 176.117 -0.074 0.000 1.078 502 I CA 1.138 62.375 61.300 -0.104 0.000 1.343 502 I CB -1.683 36.262 38.000 -0.092 0.000 1.046 502 I HN 0.271 nan 8.210 nan 0.000 0.405 503 S N 0.439 116.097 115.700 -0.071 0.000 2.359 503 S HA -0.278 4.194 4.470 0.003 0.000 0.224 503 S C 1.884 176.460 174.600 -0.039 0.000 1.035 503 S CA 2.142 60.313 58.200 -0.048 0.000 1.018 503 S CB -0.369 62.806 63.200 -0.042 0.000 0.876 503 S HN 0.489 nan 8.310 nan 0.000 0.448 504 D N 0.433 120.806 120.400 -0.044 0.000 2.106 504 D HA -0.153 4.489 4.640 0.003 0.000 0.191 504 D C 2.035 178.319 176.300 -0.027 0.000 0.997 504 D CA 1.777 55.760 54.000 -0.028 0.000 0.834 504 D CB -0.225 40.559 40.800 -0.028 0.000 0.956 504 D HN 0.583 nan 8.370 nan 0.000 0.448 505 E N -0.702 119.475 120.200 -0.038 0.000 2.208 505 E HA -0.084 4.267 4.350 0.003 0.000 0.193 505 E C 2.270 178.855 176.600 -0.025 0.000 0.988 505 E CA 0.286 56.668 56.400 -0.031 0.000 0.828 505 E CB 0.260 29.937 29.700 -0.039 0.000 0.763 505 E HN 0.203 nan 8.360 nan 0.000 0.478 506 V N 1.608 121.505 119.914 -0.028 0.000 2.295 506 V HA -0.275 3.846 4.120 0.003 0.000 0.246 506 V C 2.423 178.507 176.094 -0.017 0.000 1.049 506 V CA 2.120 64.407 62.300 -0.023 0.000 1.024 506 V CB -0.423 31.385 31.823 -0.025 0.000 0.648 506 V HN 0.316 nan 8.190 nan 0.000 0.447 507 E N 0.277 120.467 120.200 -0.017 0.000 2.085 507 E HA -0.286 4.066 4.350 0.003 0.000 0.194 507 E C 2.247 178.842 176.600 -0.008 0.000 0.994 507 E CA 1.612 58.005 56.400 -0.011 0.000 0.801 507 E CB -0.089 29.605 29.700 -0.010 0.000 0.743 507 E HN 0.575 nan 8.360 nan 0.000 0.453 508 K N 0.290 120.685 120.400 -0.008 0.000 2.032 508 K HA -0.228 4.093 4.320 0.003 0.000 0.209 508 K C 2.241 178.838 176.600 -0.005 0.000 1.048 508 K CA 1.664 57.949 56.287 -0.004 0.000 0.927 508 K CB -0.170 32.328 32.500 -0.003 0.000 0.712 508 K HN 0.105 nan 8.250 nan 0.000 0.441 509 E N 1.422 121.617 120.200 -0.007 0.000 2.023 509 E HA -0.182 4.169 4.350 0.003 0.000 0.196 509 E C 1.767 178.363 176.600 -0.006 0.000 1.003 509 E CA 1.360 57.756 56.400 -0.007 0.000 0.809 509 E CB -0.272 29.423 29.700 -0.010 0.000 0.755 509 E HN 0.196 nan 8.360 nan 0.000 0.449 510 L N 0.011 121.229 121.223 -0.007 0.000 2.353 510 L HA -0.059 4.282 4.340 0.003 0.000 0.220 510 L C 2.340 179.207 176.870 -0.005 0.000 1.133 510 L CA 0.764 55.600 54.840 -0.007 0.000 0.798 510 L CB -0.540 41.515 42.059 -0.008 0.000 0.922 510 L HN 0.354 nan 8.230 nan 0.000 0.445 511 G N -0.238 108.559 108.800 -0.004 0.000 2.422 511 G HA2 -0.218 3.743 3.960 0.003 0.000 0.218 511 G HA3 -0.218 3.743 3.960 0.003 0.000 0.218 511 G C 1.563 176.462 174.900 -0.002 0.000 1.140 511 G CA 0.203 45.301 45.100 -0.003 0.000 0.775 511 G HN 0.180 nan 8.290 nan 0.000 0.545 512 K N 0.204 120.603 120.400 -0.002 0.000 2.360 512 K HA 0.040 4.361 4.320 0.003 0.000 0.201 512 K C 1.510 178.109 176.600 -0.002 0.000 1.046 512 K CA 0.354 56.640 56.287 -0.002 0.000 0.940 512 K CB -0.054 32.445 32.500 -0.002 0.000 0.748 512 K HN 0.288 nan 8.250 nan 0.000 0.465 513 R N 0.000 120.498 120.500 -0.003 0.000 2.786 513 R HA 0.000 4.342 4.340 0.003 0.000 0.208 513 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 513 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 513 R HN 0.000 nan 8.270 nan 0.000 0.535