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 3oxz_1_A DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLXXXX DATA SEQUENCE XXVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIITEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSXX XXXXXYTXXX GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELG 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 3.875 3.960 -0.142 0.000 0.244 228 G C 0.000 174.830 174.900 -0.117 0.000 0.946 228 G CA 0.000 44.943 45.100 -0.262 0.000 0.502 229 S N -0.060 115.608 115.700 -0.053 0.000 2.661 229 S HA 0.596 4.981 4.470 -0.142 0.000 0.285 229 S C -2.068 172.579 174.600 0.079 0.000 1.138 229 S CA -0.825 57.387 58.200 0.020 0.000 0.855 229 S CB 2.447 65.664 63.200 0.028 0.000 1.136 229 S HN -0.071 nan 8.310 nan 0.000 0.484 230 P HA -0.018 nan 4.420 nan 0.000 0.216 230 P C 0.432 177.781 177.300 0.082 0.000 1.150 230 P CA 1.042 64.180 63.100 0.063 0.000 0.837 230 P CB 0.067 31.792 31.700 0.041 0.000 0.786 231 N N -2.129 116.624 118.700 0.090 0.000 2.273 231 N HA -0.003 4.652 4.740 -0.142 0.000 0.231 231 N C -0.353 175.222 175.510 0.107 0.000 1.134 231 N CA -0.490 52.606 53.050 0.078 0.000 0.856 231 N CB 0.049 38.569 38.487 0.055 0.000 1.068 231 N HN 0.025 nan 8.380 nan 0.000 0.510 232 Y N 1.643 121.952 120.300 0.015 0.000 2.511 232 Y HA 0.115 4.580 4.550 -0.142 0.000 0.332 232 Y C -0.590 175.321 175.900 0.018 0.000 1.177 232 Y CA 0.167 58.276 58.100 0.014 0.000 1.422 232 Y CB 0.528 38.992 38.460 0.007 0.000 1.271 232 Y HN 0.045 nan 8.280 nan 0.000 0.550 233 D N 5.641 125.606 120.400 -0.726 0.000 2.686 233 D HA 0.121 4.676 4.640 -0.142 0.000 0.249 233 D C -0.064 175.728 176.300 -0.847 0.000 1.260 233 D CA -0.632 52.985 54.000 -0.639 0.000 0.910 233 D CB 1.386 42.052 40.800 -0.223 0.000 1.323 233 D HN 0.798 nan 8.370 nan 0.000 0.561 234 K N 1.862 121.762 120.400 -0.833 0.000 2.515 234 K HA -0.036 4.199 4.320 -0.142 0.000 0.196 234 K C 0.858 177.185 176.600 -0.455 0.000 1.038 234 K CA 0.521 56.442 56.287 -0.610 0.000 0.967 234 K CB 0.107 32.379 32.500 -0.380 0.000 0.780 234 K HN 0.380 nan 8.250 nan 0.000 0.483 235 W N 1.594 122.779 121.300 -0.192 0.000 3.013 235 W HA 0.184 4.758 4.660 -0.144 0.000 0.280 235 W C 0.045 176.489 176.519 -0.125 0.000 1.249 235 W CA -0.686 56.585 57.345 -0.124 0.000 1.577 235 W CB 0.770 30.163 29.460 -0.111 0.000 1.057 235 W HN -0.115 nan 8.180 nan 0.000 0.613 236 E N 1.462 121.691 120.200 0.049 0.000 2.180 236 E HA 0.192 4.457 4.350 -0.142 0.000 0.283 236 E C -0.123 176.477 176.600 0.000 0.000 1.061 236 E CA 0.320 56.730 56.400 0.016 0.000 0.861 236 E CB 0.741 30.427 29.700 -0.023 0.000 1.056 236 E HN 0.112 nan 8.360 nan 0.000 0.407 237 M N 1.468 121.061 119.600 -0.011 0.000 2.513 237 M HA 0.232 4.627 4.480 -0.142 0.000 0.291 237 M C 0.258 176.550 176.300 -0.014 0.000 1.190 237 M CA -0.664 54.617 55.300 -0.033 0.000 0.960 237 M CB 0.869 33.379 32.600 -0.150 0.000 1.517 237 M HN 0.140 nan 8.290 nan 0.000 0.499 238 E N 0.029 120.230 120.200 0.003 0.000 2.197 238 E HA 0.233 4.498 4.350 -0.142 0.000 0.281 238 E C 0.343 176.936 176.600 -0.013 0.000 0.995 238 E CA 0.036 56.435 56.400 -0.003 0.000 0.808 238 E CB 1.046 30.761 29.700 0.025 0.000 1.093 238 E HN 0.380 nan 8.360 nan 0.000 0.394 239 R N 0.754 121.211 120.500 -0.071 0.000 2.154 239 R HA -0.173 4.082 4.340 -0.142 0.000 0.248 239 R C 1.601 177.924 176.300 0.038 0.000 1.155 239 R CA 2.023 58.075 56.100 -0.080 0.000 0.979 239 R CB -0.289 29.862 30.300 -0.249 0.000 0.869 239 R HN 0.659 nan 8.270 nan 0.000 0.452 240 T N -2.006 112.562 114.554 0.023 0.000 3.163 240 T HA -0.027 4.238 4.350 -0.142 0.000 0.260 240 T C 0.910 175.659 174.700 0.081 0.000 1.156 240 T CA 0.768 62.896 62.100 0.046 0.000 1.072 240 T CB 0.024 68.910 68.868 0.029 0.000 0.937 240 T HN 0.064 nan 8.240 nan 0.000 0.528 241 D N 0.918 121.377 120.400 0.099 0.000 2.317 241 D HA 0.119 4.674 4.640 -0.142 0.000 0.211 241 D C 0.376 176.799 176.300 0.205 0.000 0.966 241 D CA 0.441 54.545 54.000 0.173 0.000 0.876 241 D CB 0.167 41.058 40.800 0.151 0.000 0.927 241 D HN 0.419 nan 8.370 nan 0.000 0.519 242 I N 0.990 121.643 120.570 0.139 0.000 2.406 242 I HA 0.142 4.227 4.170 -0.142 0.000 0.290 242 I C 0.017 176.195 176.117 0.100 0.000 0.999 242 I CA -0.334 61.042 61.300 0.128 0.000 1.124 242 I CB 1.730 39.799 38.000 0.115 0.000 1.289 242 I HN -0.372 nan 8.210 nan 0.000 0.441 243 T N 6.751 121.352 114.554 0.078 0.000 2.729 243 T HA 0.381 4.646 4.350 -0.142 0.000 0.296 243 T C 0.478 175.176 174.700 -0.002 0.000 0.928 243 T CA -0.505 61.619 62.100 0.040 0.000 1.045 243 T CB 0.490 69.379 68.868 0.036 0.000 0.902 243 T HN 0.256 nan 8.240 nan 0.000 0.500 244 M N 3.995 123.579 119.600 -0.026 0.000 2.185 244 M HA 0.366 4.761 4.480 -0.142 0.000 0.357 244 M C 0.571 176.844 176.300 -0.045 0.000 1.260 244 M CA 0.019 55.267 55.300 -0.087 0.000 1.124 244 M CB 0.907 33.405 32.600 -0.170 0.000 1.600 244 M HN 0.597 nan 8.290 nan 0.000 0.467 245 K N 1.365 121.743 120.400 -0.037 0.000 2.750 245 K HA 0.377 4.612 4.320 -0.142 0.000 0.272 245 K C -0.209 176.450 176.600 0.098 0.000 0.975 245 K CA -0.710 55.590 56.287 0.022 0.000 1.410 245 K CB 0.212 32.712 32.500 -0.001 0.000 3.286 245 K HN 0.729 nan 8.250 nan 0.000 1.039 246 H N 0.627 119.772 119.070 0.124 0.000 2.607 246 H HA 0.252 4.722 4.556 -0.143 0.000 0.367 246 H C -0.422 175.012 175.328 0.176 0.000 1.181 246 H CA -0.759 55.380 56.048 0.151 0.000 1.402 246 H CB 0.662 30.470 29.762 0.076 0.000 1.474 246 H HN 0.149 nan 8.280 nan 0.000 0.596 247 K N 2.151 122.624 120.400 0.123 0.000 2.298 247 K HA 0.159 4.394 4.320 -0.142 0.000 0.280 247 K C -0.615 175.962 176.600 -0.038 0.000 1.032 247 K CA -0.421 55.684 56.287 -0.303 0.000 0.958 247 K CB 0.462 32.722 32.500 -0.399 0.000 0.978 247 K HN 0.567 nan 8.250 nan 0.000 0.472 248 L N 2.867 124.047 121.223 -0.072 0.000 2.380 248 L HA 0.175 4.430 4.340 -0.142 0.000 0.273 248 L C 1.177 178.186 176.870 0.232 0.000 1.138 248 L CA 0.497 55.416 54.840 0.132 0.000 0.832 248 L CB 0.949 43.037 42.059 0.049 0.000 1.124 248 L HN 1.094 nan 8.230 nan 0.000 0.454 249 G N 2.060 111.006 108.800 0.245 0.000 2.198 249 G HA2 -0.149 3.726 3.960 -0.142 0.000 0.257 249 G HA3 -0.149 3.726 3.960 -0.142 0.000 0.257 249 G C 0.887 175.778 174.900 -0.015 0.000 1.042 249 G CA 0.419 45.611 45.100 0.153 0.000 0.791 249 G HN 1.382 nan 8.290 nan 0.000 0.502 250 G N -1.226 107.586 108.800 0.020 0.000 2.175 250 G HA2 0.237 4.112 3.960 -0.142 0.000 0.265 250 G HA3 0.237 4.112 3.960 -0.142 0.000 0.265 250 G C 1.883 176.758 174.900 -0.041 0.000 0.979 250 G CA 1.091 46.183 45.100 -0.013 0.000 0.663 250 G HN 2.698 nan 8.290 nan 0.000 0.533 251 G N -0.947 107.819 108.800 -0.056 0.000 2.141 251 G HA2 -0.148 3.727 3.960 -0.142 0.000 0.231 251 G HA3 -0.148 3.727 3.960 -0.142 0.000 0.231 251 G C 0.989 175.813 174.900 -0.127 0.000 0.984 251 G CA 1.213 46.266 45.100 -0.078 0.000 0.660 251 G HN 1.831 nan 8.290 nan 0.000 0.525 252 Q N -1.028 118.629 119.800 -0.239 0.000 2.369 252 Q HA 0.129 4.384 4.340 -0.142 0.000 0.206 252 Q C 1.749 177.442 176.000 -0.511 0.000 0.963 252 Q CA 1.328 56.898 55.803 -0.389 0.000 0.894 252 Q CB -0.208 28.210 28.738 -0.533 0.000 0.965 252 Q HN 0.625 nan 8.270 nan 0.000 0.475 253 Y N 0.573 120.730 120.300 -0.238 0.000 2.457 253 Y HA 0.355 4.819 4.550 -0.143 0.000 0.263 253 Y C 1.380 177.207 175.900 -0.121 0.000 1.164 253 Y CA 0.054 57.941 58.100 -0.355 0.000 1.274 253 Y CB 0.790 38.901 38.460 -0.581 0.000 1.097 253 Y HN 0.348 nan 8.280 nan 0.000 0.523 254 G N 0.686 109.493 108.800 0.012 0.000 2.488 254 G HA2 -0.240 3.635 3.960 -0.142 0.000 0.237 254 G HA3 -0.240 3.635 3.960 -0.142 0.000 0.237 254 G C -0.375 174.532 174.900 0.011 0.000 1.209 254 G CA -0.530 44.590 45.100 0.034 0.000 0.929 254 G HN 0.122 nan 8.290 nan 0.000 0.578 255 E N 0.901 121.146 120.200 0.075 0.000 2.346 255 E HA 0.412 4.677 4.350 -0.142 0.000 0.317 255 E C -0.031 176.631 176.600 0.104 0.000 1.404 255 E CA 0.140 56.599 56.400 0.098 0.000 1.534 255 E CB 0.349 30.200 29.700 0.252 0.000 1.309 255 E HN 0.520 nan 8.360 nan 0.000 0.499 256 V N 2.449 122.296 119.914 -0.112 0.000 2.409 256 V HA 0.327 4.362 4.120 -0.142 0.000 0.291 256 V C -0.675 175.250 176.094 -0.281 0.000 1.020 256 V CA -0.814 61.469 62.300 -0.029 0.000 0.848 256 V CB 0.645 32.515 31.823 0.078 0.000 0.990 256 V HN 0.260 nan 8.190 nan 0.000 0.430 257 Y N 1.477 121.759 120.300 -0.030 0.000 2.509 257 Y HA 0.498 4.963 4.550 -0.142 0.000 0.341 257 Y C 0.423 176.234 175.900 -0.149 0.000 1.038 257 Y CA -1.036 57.002 58.100 -0.102 0.000 1.089 257 Y CB 1.407 39.788 38.460 -0.131 0.000 1.241 257 Y HN 0.647 nan 8.280 nan 0.000 0.468 258 E N 0.676 120.766 120.200 -0.184 0.000 2.354 258 E HA 0.544 4.809 4.350 -0.142 0.000 0.269 258 E C -0.373 176.105 176.600 -0.202 0.000 1.036 258 E CA -0.135 56.089 56.400 -0.293 0.000 0.876 258 E CB 0.656 29.973 29.700 -0.639 0.000 1.009 258 E HN 0.873 nan 8.360 nan 0.000 0.416 259 G N 1.254 109.951 108.800 -0.172 0.000 2.684 259 G HA2 0.494 4.368 3.960 -0.142 0.000 0.290 259 G HA3 0.494 4.368 3.960 -0.142 0.000 0.290 259 G C -1.584 173.279 174.900 -0.062 0.000 1.425 259 G CA -0.570 44.471 45.100 -0.098 0.000 0.822 259 G HN 0.457 nan 8.290 nan 0.000 0.482 260 V N 0.325 120.244 119.914 0.008 0.000 2.588 260 V HA 0.446 4.481 4.120 -0.142 0.000 0.304 260 V C -1.044 175.171 176.094 0.202 0.000 1.042 260 V CA -0.779 61.568 62.300 0.079 0.000 0.877 260 V CB 2.113 33.967 31.823 0.051 0.000 0.996 260 V HN 0.737 nan 8.190 nan 0.000 0.425 261 W N 6.344 127.668 121.300 0.039 0.000 2.430 261 W HA 0.321 4.895 4.660 -0.144 0.000 0.380 261 W C 1.408 177.970 176.519 0.072 0.000 1.045 261 W CA -1.696 55.699 57.345 0.084 0.000 1.547 261 W CB 0.484 30.026 29.460 0.137 0.000 1.554 261 W HN 0.843 nan 8.180 nan 0.000 0.378 262 K N 3.085 123.691 120.400 0.342 0.000 2.211 262 K HA -0.259 3.976 4.320 -0.142 0.000 0.204 262 K C 1.694 178.279 176.600 -0.026 0.000 1.047 262 K CA 1.476 57.835 56.287 0.120 0.000 0.935 262 K CB -0.025 32.533 32.500 0.097 0.000 0.728 262 K HN 0.323 nan 8.250 nan 0.000 0.452 263 K N 1.037 121.377 120.400 -0.101 0.000 2.001 263 K HA -0.188 4.047 4.320 -0.142 0.000 0.214 263 K C 0.896 177.116 176.600 -0.634 0.000 1.050 263 K CA 1.776 57.788 56.287 -0.459 0.000 0.934 263 K CB -0.171 31.900 32.500 -0.715 0.000 0.718 263 K HN 0.314 nan 8.250 nan 0.000 0.443 264 Y N 0.665 120.673 120.300 -0.487 0.000 2.571 264 Y HA 0.233 4.699 4.550 -0.141 0.000 0.275 264 Y C 1.002 176.765 175.900 -0.228 0.000 1.179 264 Y CA -0.117 57.739 58.100 -0.407 0.000 1.242 264 Y CB 0.416 38.491 38.460 -0.642 0.000 1.126 264 Y HN 0.141 nan 8.280 nan 0.000 0.524 265 S N -0.318 115.349 115.700 -0.055 0.000 4.155 265 S HA -0.346 4.039 4.470 -0.142 0.000 0.552 265 S C -0.085 174.549 174.600 0.058 0.000 1.869 265 S CA 0.918 59.121 58.200 0.004 0.000 4.246 265 S CB -1.332 61.867 63.200 -0.001 0.000 0.245 265 S HN 0.525 nan 8.310 nan 0.000 0.461 266 L N 1.715 122.968 121.223 0.050 0.000 3.086 266 L HA -0.115 4.140 4.340 -0.142 0.000 0.560 266 L C -0.012 176.917 176.870 0.099 0.000 1.001 266 L CA 1.390 56.280 54.840 0.084 0.000 1.293 266 L CB -1.550 40.581 42.059 0.120 0.000 1.368 266 L HN 0.716 nan 8.230 nan 0.000 0.663 267 T N 5.205 119.772 114.554 0.021 0.000 2.870 267 T HA 0.585 4.850 4.350 -0.142 0.000 0.300 267 T C 0.332 175.025 174.700 -0.012 0.000 0.989 267 T CA 0.139 62.186 62.100 -0.089 0.000 1.139 267 T CB 0.840 69.533 68.868 -0.291 0.000 0.920 267 T HN 0.979 nan 8.240 nan 0.000 0.537 268 V N -0.167 119.737 119.914 -0.017 0.000 3.155 268 V HA 1.025 5.060 4.120 -0.142 0.000 0.313 268 V C -0.466 175.688 176.094 0.100 0.000 1.162 268 V CA -1.616 60.749 62.300 0.107 0.000 1.048 268 V CB 1.625 33.520 31.823 0.121 0.000 1.092 268 V HN 0.988 nan 8.190 nan 0.000 0.447 269 A N 0.696 123.628 122.820 0.186 0.000 2.337 269 A HA 0.897 5.132 4.320 -0.142 0.000 0.329 269 A C -0.764 176.850 177.584 0.050 0.000 1.146 269 A CA -0.688 51.441 52.037 0.153 0.000 0.800 269 A CB 1.621 20.736 19.000 0.193 0.000 1.220 269 A HN 1.509 nan 8.150 nan 0.000 0.472 270 V N 2.422 122.354 119.914 0.030 0.000 2.482 270 V HA 0.364 4.399 4.120 -0.142 0.000 0.295 270 V C -0.050 176.084 176.094 0.068 0.000 1.026 270 V CA -0.705 61.574 62.300 -0.035 0.000 0.856 270 V CB 1.394 33.081 31.823 -0.227 0.000 1.001 270 V HN 0.956 nan 8.190 nan 0.000 0.424 271 K N 3.169 123.628 120.400 0.098 0.000 2.143 271 K HA 0.732 4.967 4.320 -0.142 0.000 0.272 271 K C 0.120 176.934 176.600 0.357 0.000 1.001 271 K CA -0.138 56.281 56.287 0.219 0.000 0.915 271 K CB 1.445 34.037 32.500 0.153 0.000 1.047 271 K HN 0.938 nan 8.250 nan 0.000 0.458 272 T N 0.496 115.282 114.554 0.388 0.000 2.742 272 T HA 0.540 4.805 4.350 -0.142 0.000 0.282 272 T C -0.974 173.835 174.700 0.183 0.000 1.025 272 T CA -0.967 61.319 62.100 0.311 0.000 1.020 272 T CB 1.062 70.036 68.868 0.175 0.000 1.317 272 T HN 0.398 nan 8.240 nan 0.000 0.538 281 E N 1.387 121.653 120.200 0.110 0.000 2.051 281 E HA -0.281 3.984 4.350 -0.142 0.000 0.192 281 E C 1.860 178.495 176.600 0.058 0.000 0.991 281 E CA 2.302 58.743 56.400 0.068 0.000 0.799 281 E CB -0.062 29.659 29.700 0.036 0.000 0.748 281 E HN 0.781 nan 8.360 nan 0.000 0.449 282 E N 0.263 120.502 120.200 0.064 0.000 2.097 282 E HA -0.206 4.059 4.350 -0.142 0.000 0.196 282 E C 1.682 178.312 176.600 0.051 0.000 1.000 282 E CA 1.496 57.918 56.400 0.037 0.000 0.804 282 E CB -0.474 29.252 29.700 0.042 0.000 0.740 282 E HN 0.342 nan 8.360 nan 0.000 0.454 283 F N 0.500 120.434 119.950 -0.027 0.000 2.134 283 F HA -0.106 4.337 4.527 -0.141 0.000 0.299 283 F C 1.803 177.535 175.800 -0.114 0.000 1.097 283 F CA 1.202 59.178 58.000 -0.040 0.000 1.264 283 F CB 0.030 39.051 39.000 0.035 0.000 1.001 283 F HN -0.041 nan 8.300 nan 0.000 0.479 284 L N -0.126 121.144 121.223 0.078 0.000 2.141 284 L HA -0.210 4.045 4.340 -0.142 0.000 0.209 284 L C 2.433 179.230 176.870 -0.123 0.000 1.094 284 L CA 1.411 56.206 54.840 -0.075 0.000 0.763 284 L CB -0.679 41.337 42.059 -0.072 0.000 0.908 284 L HN 0.103 nan 8.230 nan 0.000 0.437 285 K N 0.554 120.899 120.400 -0.092 0.000 2.057 285 K HA -0.250 3.985 4.320 -0.142 0.000 0.207 285 K C 2.079 178.585 176.600 -0.158 0.000 1.049 285 K CA 1.604 57.829 56.287 -0.103 0.000 0.931 285 K CB 0.023 32.479 32.500 -0.073 0.000 0.714 285 K HN 0.234 nan 8.250 nan 0.000 0.440 286 E N -0.175 119.896 120.200 -0.215 0.000 2.077 286 E HA -0.214 4.051 4.350 -0.142 0.000 0.193 286 E C 1.763 178.161 176.600 -0.336 0.000 0.989 286 E CA 1.116 57.342 56.400 -0.289 0.000 0.800 286 E CB -0.136 29.335 29.700 -0.382 0.000 0.746 286 E HN 0.415 nan 8.360 nan 0.000 0.452 287 A N 1.226 123.822 122.820 -0.373 0.000 1.877 287 A HA -0.115 4.120 4.320 -0.142 0.000 0.216 287 A C 2.416 179.795 177.584 -0.342 0.000 1.186 287 A CA 1.913 53.722 52.037 -0.379 0.000 0.620 287 A CB -0.846 17.951 19.000 -0.339 0.000 0.822 287 A HN 0.428 nan 8.150 nan 0.000 0.443 288 A N -0.756 121.914 122.820 -0.250 0.000 1.933 288 A HA 0.030 4.265 4.320 -0.142 0.000 0.218 288 A C 2.238 179.726 177.584 -0.160 0.000 1.175 288 A CA 1.726 53.648 52.037 -0.192 0.000 0.628 288 A CB -0.841 18.085 19.000 -0.123 0.000 0.814 288 A HN 0.365 nan 8.150 nan 0.000 0.444 289 V N 0.015 119.842 119.914 -0.144 0.000 2.307 289 V HA -0.300 3.735 4.120 -0.142 0.000 0.245 289 V C 2.645 178.620 176.094 -0.198 0.000 1.045 289 V CA 2.208 64.461 62.300 -0.079 0.000 1.024 289 V CB -0.645 31.140 31.823 -0.063 0.000 0.651 289 V HN 0.580 nan 8.190 nan 0.000 0.449 290 M N -0.685 118.735 119.600 -0.299 0.000 2.213 290 M HA -0.209 4.186 4.480 -0.142 0.000 0.263 290 M C 2.157 178.213 176.300 -0.408 0.000 1.062 290 M CA 1.711 56.795 55.300 -0.359 0.000 1.105 290 M CB -0.555 31.807 32.600 -0.397 0.000 1.385 290 M HN 0.244 nan 8.290 nan 0.000 0.417 291 K N 0.001 120.097 120.400 -0.507 0.000 2.281 291 K HA -0.134 4.101 4.320 -0.142 0.000 0.203 291 K C 1.553 178.060 176.600 -0.155 0.000 1.046 291 K CA 0.761 56.693 56.287 -0.591 0.000 0.938 291 K CB -0.038 32.082 32.500 -0.632 0.000 0.737 291 K HN 0.236 nan 8.250 nan 0.000 0.458 292 E N 0.210 120.354 120.200 -0.095 0.000 2.478 292 E HA 0.093 4.358 4.350 -0.142 0.000 0.194 292 E C 0.219 176.845 176.600 0.044 0.000 1.045 292 E CA 0.401 56.831 56.400 0.050 0.000 0.868 292 E CB 0.313 30.125 29.700 0.188 0.000 0.885 292 E HN 0.289 nan 8.360 nan 0.000 0.505 293 I N 1.218 121.748 120.570 -0.066 0.000 2.355 293 I HA 0.344 4.429 4.170 -0.142 0.000 0.288 293 I C 0.097 176.204 176.117 -0.018 0.000 0.999 293 I CA -0.516 60.756 61.300 -0.046 0.000 1.163 293 I CB 1.412 39.274 38.000 -0.231 0.000 1.316 293 I HN -0.273 nan 8.210 nan 0.000 0.454 294 K N 5.587 126.010 120.400 0.038 0.000 2.637 294 K HA 0.576 4.811 4.320 -0.142 0.000 0.248 294 K C -1.558 174.880 176.600 -0.269 0.000 0.971 294 K CA -0.669 55.583 56.287 -0.059 0.000 0.858 294 K CB 1.449 33.976 32.500 0.044 0.000 1.170 294 K HN 0.768 nan 8.250 nan 0.000 0.443 295 H N 3.829 122.614 119.070 -0.476 0.000 3.085 295 H HA 0.379 4.848 4.556 -0.145 0.000 0.356 295 H C -2.421 172.700 175.328 -0.344 0.000 1.178 295 H CA -1.509 54.171 56.048 -0.613 0.000 1.214 295 H CB 2.877 31.947 29.762 -1.153 0.000 1.881 295 H HN 0.327 nan 8.280 nan 0.000 0.538 296 P HA -0.070 nan 4.420 nan 0.000 0.221 296 P C -0.005 177.210 177.300 -0.141 0.000 1.145 296 P CA 1.202 64.092 63.100 -0.351 0.000 0.795 296 P CB 0.340 31.806 31.700 -0.391 0.000 0.775 297 N N -1.141 117.617 118.700 0.098 0.000 2.275 297 N HA 0.227 4.882 4.740 -0.142 0.000 0.236 297 N C -0.299 175.203 175.510 -0.013 0.000 1.154 297 N CA -0.110 52.973 53.050 0.055 0.000 0.866 297 N CB 0.241 38.762 38.487 0.057 0.000 1.093 297 N HN 0.077 nan 8.380 nan 0.000 0.515 298 L N 1.237 122.440 121.223 -0.034 0.000 2.341 298 L HA 0.447 4.702 4.340 -0.142 0.000 0.278 298 L C 0.100 176.896 176.870 -0.124 0.000 1.005 298 L CA -1.419 53.346 54.840 -0.125 0.000 0.818 298 L CB 1.819 43.766 42.059 -0.188 0.000 1.259 298 L HN -0.047 nan 8.230 nan 0.000 0.418 299 V N 1.212 121.044 119.914 -0.137 0.000 2.539 299 V HA -0.017 4.018 4.120 -0.142 0.000 0.300 299 V C 0.183 176.199 176.094 -0.128 0.000 1.019 299 V CA -0.240 61.981 62.300 -0.132 0.000 1.160 299 V CB 0.391 32.115 31.823 -0.166 0.000 0.901 299 V HN 0.982 nan 8.190 nan 0.000 0.481 300 Q N 4.540 124.289 119.800 -0.085 0.000 2.294 300 Q HA 0.405 4.660 4.340 -0.142 0.000 0.257 300 Q C -0.532 175.445 176.000 -0.039 0.000 0.955 300 Q CA -0.891 54.878 55.803 -0.056 0.000 0.936 300 Q CB 1.497 30.225 28.738 -0.018 0.000 1.188 300 Q HN 0.933 nan 8.270 nan 0.000 0.420 301 L N 4.777 125.959 121.223 -0.069 0.000 2.453 301 L HA 0.042 4.297 4.340 -0.142 0.000 0.272 301 L C -0.111 176.836 176.870 0.128 0.000 1.182 301 L CA 0.730 55.521 54.840 -0.081 0.000 0.858 301 L CB 0.559 42.426 42.059 -0.319 0.000 1.120 301 L HN 0.928 nan 8.230 nan 0.000 0.474 302 L N 3.950 125.253 121.223 0.134 0.000 2.685 302 L HA 0.545 4.800 4.340 -0.142 0.000 0.235 302 L C 0.807 177.809 176.870 0.219 0.000 1.070 302 L CA 0.286 55.249 54.840 0.206 0.000 0.888 302 L CB 0.210 42.333 42.059 0.106 0.000 1.203 302 L HN 0.807 nan 8.230 nan 0.000 0.499 303 G N 0.018 108.904 108.800 0.142 0.000 2.356 303 G HA2 0.472 4.347 3.960 -0.142 0.000 0.294 303 G HA3 0.472 4.347 3.960 -0.142 0.000 0.294 303 G C -1.901 173.022 174.900 0.038 0.000 1.423 303 G CA 0.035 45.224 45.100 0.148 0.000 0.806 303 G HN -0.114 nan 8.290 nan 0.000 0.527 304 V N -3.726 116.221 119.914 0.056 0.000 3.130 304 V HA 0.833 4.867 4.120 -0.142 0.000 0.310 304 V C -0.615 175.515 176.094 0.061 0.000 1.158 304 V CA -1.122 61.200 62.300 0.036 0.000 1.029 304 V CB 1.630 33.427 31.823 -0.042 0.000 1.057 304 V HN 1.251 nan 8.190 nan 0.000 0.436 305 C N 2.243 121.609 119.300 0.109 0.000 2.521 305 C HA 0.680 5.055 4.460 -0.142 0.000 0.291 305 C C 1.027 176.091 174.990 0.123 0.000 1.074 305 C CA 0.356 59.410 59.018 0.060 0.000 1.495 305 C CB -0.291 27.409 27.740 -0.066 0.000 1.862 305 C HN 1.110 nan 8.230 nan 0.000 0.418 306 T N -1.840 112.728 114.554 0.023 0.000 3.288 306 T HA 0.176 4.441 4.350 -0.142 0.000 0.293 306 T C 1.141 175.860 174.700 0.031 0.000 1.008 306 T CA -0.256 61.710 62.100 -0.223 0.000 0.929 306 T CB -0.096 68.513 68.868 -0.431 0.000 1.152 306 T HN 0.554 nan 8.240 nan 0.000 0.517 307 R N 1.039 121.637 120.500 0.163 0.000 2.080 307 R HA 0.249 4.504 4.340 -0.142 0.000 0.222 307 R C -0.170 176.265 176.300 0.227 0.000 1.107 307 R CA 0.929 57.116 56.100 0.145 0.000 0.980 307 R CB 0.169 30.506 30.300 0.062 0.000 0.879 307 R HN 0.525 nan 8.270 nan 0.000 0.439 308 E N -0.949 119.385 120.200 0.224 0.000 2.412 308 E HA 0.299 4.564 4.350 -0.142 0.000 0.279 308 E C -2.871 173.579 176.600 -0.249 0.000 0.984 308 E CA -2.320 54.084 56.400 0.007 0.000 0.788 308 E CB 1.298 30.965 29.700 -0.055 0.000 1.277 308 E HN -0.191 nan 8.360 nan 0.000 0.455 309 P HA 0.167 nan 4.420 nan 0.000 0.269 309 P C -2.410 174.679 177.300 -0.352 0.000 1.209 309 P CA -0.990 61.722 63.100 -0.647 0.000 0.776 309 P CB -0.305 31.048 31.700 -0.578 0.000 0.876 310 P HA 0.180 nan 4.420 nan 0.000 0.275 310 P C -0.662 176.480 177.300 -0.264 0.000 1.227 310 P CA 0.097 63.014 63.100 -0.304 0.000 0.781 310 P CB 0.283 31.905 31.700 -0.130 0.000 0.906 311 F N 1.922 121.737 119.950 -0.224 0.000 2.427 311 F HA 0.299 4.741 4.527 -0.142 0.000 0.352 311 F C 0.622 176.519 175.800 0.162 0.000 1.100 311 F CA -0.346 57.550 58.000 -0.174 0.000 1.191 311 F CB 0.610 39.350 39.000 -0.434 0.000 1.128 311 F HN 0.229 nan 8.300 nan 0.000 0.533 312 Y N 3.677 124.167 120.300 0.316 0.000 2.485 312 Y HA 0.601 5.066 4.550 -0.141 0.000 0.345 312 Y C -0.212 175.861 175.900 0.287 0.000 0.998 312 Y CA -1.389 56.880 58.100 0.283 0.000 1.059 312 Y CB 2.490 41.020 38.460 0.117 0.000 1.234 312 Y HN 0.260 nan 8.280 nan 0.000 0.461 313 I N 4.053 124.831 120.570 0.346 0.000 2.465 313 I HA 0.335 4.420 4.170 -0.142 0.000 0.291 313 I C -1.166 174.958 176.117 0.012 0.000 1.014 313 I CA -0.725 60.603 61.300 0.048 0.000 1.093 313 I CB 1.968 39.854 38.000 -0.190 0.000 1.267 313 I HN 0.370 nan 8.210 nan 0.000 0.431 314 I N 5.464 126.020 120.570 -0.023 0.000 2.382 314 I HA 0.385 4.470 4.170 -0.142 0.000 0.286 314 I C 0.332 176.428 176.117 -0.034 0.000 1.002 314 I CA -0.047 61.232 61.300 -0.035 0.000 1.135 314 I CB 1.896 39.851 38.000 -0.074 0.000 1.288 314 I HN 0.591 nan 8.210 nan 0.000 0.448 315 T N 1.435 115.981 114.554 -0.013 0.000 2.926 315 T HA 0.594 4.859 4.350 -0.142 0.000 0.289 315 T C -0.222 174.513 174.700 0.058 0.000 1.054 315 T CA -0.998 61.099 62.100 -0.005 0.000 1.015 315 T CB 1.470 70.302 68.868 -0.059 0.000 1.167 315 T HN 0.624 nan 8.240 nan 0.000 0.526 316 E N 0.552 120.789 120.200 0.061 0.000 2.438 316 E HA 0.170 4.435 4.350 -0.142 0.000 0.261 316 E C -1.178 175.501 176.600 0.132 0.000 1.103 316 E CA -0.711 55.751 56.400 0.104 0.000 0.959 316 E CB 0.280 30.017 29.700 0.061 0.000 0.958 316 E HN 0.523 nan 8.360 nan 0.000 0.447 317 F N 2.312 122.262 119.950 0.000 0.000 2.404 317 F HA 0.319 4.763 4.527 -0.139 0.000 0.339 317 F C -0.534 175.249 175.800 -0.027 0.000 1.105 317 F CA -1.075 56.914 58.000 -0.019 0.000 1.087 317 F CB 1.275 40.269 39.000 -0.011 0.000 1.143 317 F HN 0.353 nan 8.300 nan 0.000 0.491 318 M N 5.788 124.958 119.600 -0.718 0.000 2.101 318 M HA 0.146 4.541 4.480 -0.142 0.000 0.340 318 M C 0.893 176.732 176.300 -0.768 0.000 1.057 318 M CA -0.209 54.774 55.300 -0.528 0.000 0.984 318 M CB 0.909 33.315 32.600 -0.323 0.000 1.560 318 M HN 0.759 nan 8.290 nan 0.000 0.435 319 T N 1.740 116.024 114.554 -0.451 0.000 3.055 319 T HA 0.016 4.281 4.350 -0.142 0.000 0.265 319 T C 0.783 175.199 174.700 -0.475 0.000 1.111 319 T CA 1.512 63.370 62.100 -0.404 0.000 1.118 319 T CB -0.033 68.689 68.868 -0.243 0.000 0.909 319 T HN 0.548 nan 8.240 nan 0.000 0.501 320 Y N 0.696 120.908 120.300 -0.147 0.000 2.485 320 Y HA 0.411 4.883 4.550 -0.129 0.000 0.260 320 Y C 1.637 177.512 175.900 -0.041 0.000 1.173 320 Y CA -0.145 57.921 58.100 -0.056 0.000 1.252 320 Y CB 0.138 38.531 38.460 -0.113 0.000 1.123 320 Y HN 0.359 nan 8.280 nan 0.000 0.524 321 G N 1.585 110.354 108.800 -0.052 0.000 2.601 321 G HA2 -0.369 3.506 3.960 -0.142 0.000 0.252 321 G HA3 -0.369 3.506 3.960 -0.142 0.000 0.252 321 G C -0.286 174.644 174.900 0.051 0.000 1.294 321 G CA -0.178 44.917 45.100 -0.010 0.000 0.912 321 G HN 0.611 nan 8.290 nan 0.000 0.574 322 N N -0.615 118.183 118.700 0.163 0.000 2.483 322 N HA 0.493 5.148 4.740 -0.142 0.000 0.269 322 N C 1.256 176.864 175.510 0.164 0.000 1.209 322 N CA -0.047 53.106 53.050 0.171 0.000 0.969 322 N CB 1.110 39.751 38.487 0.256 0.000 1.173 322 N HN 0.905 nan 8.380 nan 0.000 0.475 323 L N 0.910 122.213 121.223 0.134 0.000 2.109 323 L HA 0.090 4.345 4.340 -0.142 0.000 0.207 323 L C 1.675 178.666 176.870 0.201 0.000 1.086 323 L CA 1.241 56.173 54.840 0.154 0.000 0.760 323 L CB -1.140 40.973 42.059 0.089 0.000 0.910 323 L HN 0.813 nan 8.230 nan 0.000 0.437 324 L N -0.345 120.973 121.223 0.157 0.000 2.012 324 L HA -0.206 4.049 4.340 -0.142 0.000 0.210 324 L C 2.035 178.996 176.870 0.152 0.000 1.073 324 L CA 2.015 56.944 54.840 0.149 0.000 0.748 324 L CB -0.958 41.172 42.059 0.118 0.000 0.891 324 L HN 0.315 nan 8.230 nan 0.000 0.431 325 D N -1.903 118.589 120.400 0.153 0.000 2.149 325 D HA -0.208 4.346 4.640 -0.142 0.000 0.201 325 D C 2.022 178.430 176.300 0.180 0.000 0.972 325 D CA 1.186 55.271 54.000 0.141 0.000 0.835 325 D CB -0.352 40.523 40.800 0.126 0.000 0.966 325 D HN 0.415 nan 8.370 nan 0.000 0.476 326 Y N 1.671 122.032 120.300 0.102 0.000 2.139 326 Y HA -0.224 4.232 4.550 -0.156 0.000 0.282 326 Y C 2.183 178.144 175.900 0.102 0.000 1.179 326 Y CA 1.405 59.568 58.100 0.105 0.000 1.161 326 Y CB -0.429 38.094 38.460 0.105 0.000 0.970 326 Y HN -0.074 nan 8.280 nan 0.000 0.511 327 L N -0.544 120.775 121.223 0.161 0.000 2.109 327 L HA -0.187 4.068 4.340 -0.142 0.000 0.207 327 L C 2.508 179.425 176.870 0.078 0.000 1.086 327 L CA 1.313 56.228 54.840 0.125 0.000 0.760 327 L CB -0.408 41.760 42.059 0.182 0.000 0.910 327 L HN 0.116 nan 8.230 nan 0.000 0.437 328 R N -0.020 120.522 120.500 0.070 0.000 2.189 328 R HA -0.119 4.136 4.340 -0.142 0.000 0.223 328 R C 1.407 177.697 176.300 -0.017 0.000 1.092 328 R CA 1.002 57.125 56.100 0.039 0.000 0.989 328 R CB -0.073 30.262 30.300 0.058 0.000 0.876 328 R HN 0.489 nan 8.270 nan 0.000 0.457 329 E N -0.080 120.096 120.200 -0.041 0.000 2.498 329 E HA 0.027 4.292 4.350 -0.142 0.000 0.203 329 E C 0.501 177.022 176.600 -0.130 0.000 1.013 329 E CA -0.212 56.152 56.400 -0.060 0.000 0.927 329 E CB 0.473 30.168 29.700 -0.009 0.000 1.012 329 E HN 0.314 nan 8.360 nan 0.000 0.482 330 C N 1.046 120.217 119.300 -0.214 0.000 2.595 330 C HA 0.357 4.732 4.460 -0.142 0.000 0.384 330 C C 0.548 175.411 174.990 -0.211 0.000 1.289 330 C CA -1.378 57.464 59.018 -0.293 0.000 2.372 330 C CB 0.214 27.707 27.740 -0.411 0.000 2.593 330 C HN 0.139 nan 8.230 nan 0.000 0.639 331 N N 1.187 119.790 118.700 -0.162 0.000 2.408 331 N HA 0.211 4.866 4.740 -0.142 0.000 0.257 331 N C 0.942 176.377 175.510 -0.126 0.000 1.064 331 N CA -0.173 52.804 53.050 -0.123 0.000 0.952 331 N CB 0.324 38.773 38.487 -0.064 0.000 1.093 331 N HN 0.726 nan 8.380 nan 0.000 0.490 332 R N 2.091 122.481 120.500 -0.183 0.000 2.316 332 R HA -0.066 4.189 4.340 -0.142 0.000 0.202 332 R C 0.824 177.087 176.300 -0.061 0.000 1.029 332 R CA 0.466 56.461 56.100 -0.176 0.000 1.018 332 R CB 0.201 30.297 30.300 -0.339 0.000 0.888 332 R HN 0.548 nan 8.270 nan 0.000 0.471 333 Q N 0.966 120.736 119.800 -0.050 0.000 2.172 333 Q HA -0.118 4.137 4.340 -0.142 0.000 0.200 333 Q C 2.287 178.293 176.000 0.011 0.000 0.964 333 Q CA 2.069 57.862 55.803 -0.016 0.000 0.855 333 Q CB 0.125 28.853 28.738 -0.016 0.000 0.918 333 Q HN 0.526 nan 8.270 nan 0.000 0.444 334 E N -0.979 119.232 120.200 0.019 0.000 2.057 334 E HA 0.073 4.338 4.350 -0.142 0.000 0.190 334 E C 0.889 177.514 176.600 0.042 0.000 0.969 334 E CA 0.927 57.371 56.400 0.074 0.000 0.812 334 E CB -0.360 29.410 29.700 0.117 0.000 0.777 334 E HN 0.122 nan 8.360 nan 0.000 0.455 335 V N 3.313 123.232 119.914 0.008 0.000 1.935 335 V HA 0.165 4.200 4.120 -0.142 0.000 0.262 335 V C 0.677 176.814 176.094 0.072 0.000 1.726 335 V CA 0.331 62.614 62.300 -0.028 0.000 1.656 335 V CB -1.277 30.568 31.823 0.037 0.000 1.532 335 V HN 0.562 nan 8.190 nan 0.000 0.509 336 S N 2.119 117.837 115.700 0.030 0.000 2.640 336 S HA 0.532 4.917 4.470 -0.142 0.000 0.262 336 S C 1.686 176.327 174.600 0.069 0.000 1.232 336 S CA 0.030 58.269 58.200 0.064 0.000 0.988 336 S CB 1.379 64.602 63.200 0.038 0.000 1.034 336 S HN 0.562 nan 8.310 nan 0.000 0.569 337 A N 0.082 122.942 122.820 0.066 0.000 1.940 337 A HA -0.043 4.192 4.320 -0.142 0.000 0.219 337 A C 2.224 179.855 177.584 0.078 0.000 1.176 337 A CA 1.721 53.790 52.037 0.053 0.000 0.631 337 A CB -1.310 17.714 19.000 0.041 0.000 0.814 337 A HN 1.064 nan 8.150 nan 0.000 0.446 338 V N -0.410 119.558 119.914 0.090 0.000 2.667 338 V HA -0.130 3.905 4.120 -0.142 0.000 0.252 338 V C 2.297 178.549 176.094 0.264 0.000 1.065 338 V CA 2.029 64.426 62.300 0.161 0.000 1.083 338 V CB -0.223 31.648 31.823 0.080 0.000 0.692 338 V HN 0.317 nan 8.190 nan 0.000 0.468 339 V N 0.152 120.151 119.914 0.143 0.000 2.358 339 V HA -0.210 3.825 4.120 -0.142 0.000 0.246 339 V C 2.408 178.562 176.094 0.101 0.000 1.047 339 V CA 2.162 64.527 62.300 0.108 0.000 1.035 339 V CB -0.501 31.227 31.823 -0.159 0.000 0.658 339 V HN 0.492 nan 8.190 nan 0.000 0.452 340 L N -0.686 120.563 121.223 0.043 0.000 2.042 340 L HA -0.202 4.053 4.340 -0.142 0.000 0.210 340 L C 2.416 179.311 176.870 0.042 0.000 1.076 340 L CA 1.587 56.414 54.840 -0.021 0.000 0.749 340 L CB -0.580 41.418 42.059 -0.102 0.000 0.893 340 L HN 0.314 nan 8.230 nan 0.000 0.432 341 L N -1.713 119.611 121.223 0.168 0.000 2.093 341 L HA -0.255 4.000 4.340 -0.142 0.000 0.208 341 L C 2.646 179.634 176.870 0.198 0.000 1.085 341 L CA 1.082 56.096 54.840 0.290 0.000 0.755 341 L CB -0.709 41.597 42.059 0.412 0.000 0.904 341 L HN 0.183 nan 8.230 nan 0.000 0.435 342 Y N 0.747 121.032 120.300 -0.024 0.000 2.145 342 Y HA -0.275 4.502 4.550 0.379 0.000 0.286 342 Y C 2.521 178.270 175.900 -0.252 0.000 1.145 342 Y CA 1.472 59.305 58.100 -0.446 0.000 1.148 342 Y CB -0.344 37.938 38.460 -0.296 0.000 0.981 342 Y HN 0.061 nan 8.280 nan 0.000 0.507 343 M N -0.397 119.084 119.600 -0.198 0.000 2.080 343 M HA -0.226 4.169 4.480 -0.142 0.000 0.260 343 M C 2.470 178.624 176.300 -0.242 0.000 1.068 343 M CA 1.991 57.136 55.300 -0.257 0.000 1.109 343 M CB -0.621 31.903 32.600 -0.126 0.000 1.342 343 M HN 0.349 nan 8.290 nan 0.000 0.405 344 A N -0.323 122.353 122.820 -0.240 0.000 1.933 344 A HA -0.142 4.093 4.320 -0.142 0.000 0.218 344 A C 2.193 179.611 177.584 -0.276 0.000 1.175 344 A CA 2.172 53.974 52.037 -0.390 0.000 0.628 344 A CB -1.118 17.379 19.000 -0.838 0.000 0.814 344 A HN 0.480 nan 8.150 nan 0.000 0.444 345 T N -0.022 114.440 114.554 -0.154 0.000 2.821 345 T HA -0.148 4.117 4.350 -0.142 0.000 0.267 345 T C 2.048 176.768 174.700 0.034 0.000 1.046 345 T CA 1.675 63.788 62.100 0.022 0.000 1.139 345 T CB -0.221 68.640 68.868 -0.012 0.000 0.871 345 T HN 0.634 nan 8.240 nan 0.000 0.454 346 Q N 0.186 119.881 119.800 -0.176 0.000 2.079 346 Q HA 0.030 4.285 4.340 -0.142 0.000 0.200 346 Q C 2.317 178.243 176.000 -0.122 0.000 0.974 346 Q CA 1.146 56.841 55.803 -0.180 0.000 0.840 346 Q CB -0.296 28.223 28.738 -0.365 0.000 0.898 346 Q HN 0.513 nan 8.270 nan 0.000 0.430 347 I N 0.690 121.197 120.570 -0.104 0.000 2.202 347 I HA -0.257 3.828 4.170 -0.142 0.000 0.242 347 I C 2.541 178.573 176.117 -0.140 0.000 1.091 347 I CA 1.252 62.510 61.300 -0.070 0.000 1.368 347 I CB -0.411 37.622 38.000 0.055 0.000 1.058 347 I HN 0.209 nan 8.210 nan 0.000 0.410 348 S N -0.391 115.261 115.700 -0.081 0.000 2.400 348 S HA -0.221 4.164 4.470 -0.142 0.000 0.232 348 S C 2.108 176.550 174.600 -0.263 0.000 1.025 348 S CA 1.558 59.591 58.200 -0.279 0.000 0.993 348 S CB -0.650 62.512 63.200 -0.064 0.000 0.808 348 S HN 0.447 nan 8.310 nan 0.000 0.478 349 S N 1.887 117.451 115.700 -0.227 0.000 2.383 349 S HA 0.089 4.474 4.470 -0.142 0.000 0.227 349 S C 2.096 176.416 174.600 -0.467 0.000 1.026 349 S CA 1.025 58.917 58.200 -0.514 0.000 0.981 349 S CB -0.821 62.162 63.200 -0.361 0.000 0.818 349 S HN 0.769 nan 8.310 nan 0.000 0.472 350 A N 1.748 124.282 122.820 -0.476 0.000 1.930 350 A HA 0.044 4.279 4.320 -0.142 0.000 0.217 350 A C 2.226 179.516 177.584 -0.490 0.000 1.175 350 A CA 1.496 53.121 52.037 -0.686 0.000 0.627 350 A CB -0.526 18.218 19.000 -0.426 0.000 0.815 350 A HN 0.546 nan 8.150 nan 0.000 0.443 351 M N -0.365 118.895 119.600 -0.567 0.000 2.175 351 M HA -0.098 4.297 4.480 -0.142 0.000 0.264 351 M C 1.983 177.963 176.300 -0.534 0.000 1.063 351 M CA 1.717 56.528 55.300 -0.814 0.000 1.119 351 M CB -1.397 30.070 32.600 -1.888 0.000 1.377 351 M HN 0.751 nan 8.290 nan 0.000 0.415 352 E N -0.258 119.738 120.200 -0.340 0.000 2.110 352 E HA -0.258 4.007 4.350 -0.142 0.000 0.193 352 E C 2.111 178.674 176.600 -0.063 0.000 0.988 352 E CA 1.271 57.626 56.400 -0.075 0.000 0.804 352 E CB -0.362 29.302 29.700 -0.059 0.000 0.745 352 E HN 0.497 nan 8.360 nan 0.000 0.458 353 Y N 1.229 121.369 120.300 -0.267 0.000 2.114 353 Y HA -0.200 4.266 4.550 -0.139 0.000 0.284 353 Y C 1.994 177.823 175.900 -0.120 0.000 1.143 353 Y CA 1.937 59.914 58.100 -0.206 0.000 1.135 353 Y CB -0.242 37.965 38.460 -0.423 0.000 0.980 353 Y HN 0.031 nan 8.280 nan 0.000 0.499 354 L N 0.239 121.413 121.223 -0.082 0.000 2.083 354 L HA -0.223 4.032 4.340 -0.142 0.000 0.209 354 L C 2.576 179.459 176.870 0.021 0.000 1.083 354 L CA 1.848 56.663 54.840 -0.042 0.000 0.752 354 L CB -0.618 41.432 42.059 -0.015 0.000 0.899 354 L HN 0.365 nan 8.230 nan 0.000 0.433 355 E N 0.850 121.059 120.200 0.015 0.000 2.051 355 E HA -0.280 3.985 4.350 -0.142 0.000 0.192 355 E C 2.463 179.072 176.600 0.015 0.000 0.991 355 E CA 1.916 58.366 56.400 0.083 0.000 0.799 355 E CB 0.074 29.876 29.700 0.170 0.000 0.748 355 E HN 0.422 nan 8.360 nan 0.000 0.449 356 K N 0.550 120.922 120.400 -0.047 0.000 2.097 356 K HA -0.106 4.129 4.320 -0.142 0.000 0.206 356 K C 2.144 178.685 176.600 -0.099 0.000 1.049 356 K CA 2.015 58.259 56.287 -0.071 0.000 0.933 356 K CB -1.295 31.148 32.500 -0.095 0.000 0.717 356 K HN 0.280 nan 8.250 nan 0.000 0.442 357 K N 0.913 121.228 120.400 -0.142 0.000 2.487 357 K HA 0.060 4.295 4.320 -0.142 0.000 0.192 357 K C 0.831 177.402 176.600 -0.048 0.000 1.027 357 K CA 0.533 56.779 56.287 -0.067 0.000 1.054 357 K CB -0.668 31.827 32.500 -0.010 0.000 0.824 357 K HN 0.602 nan 8.250 nan 0.000 0.510 358 N N -1.054 117.622 118.700 -0.040 0.000 2.741 358 N HA -0.129 4.526 4.740 -0.142 0.000 0.250 358 N C -0.769 174.641 175.510 -0.167 0.000 1.115 358 N CA 0.948 53.941 53.050 -0.095 0.000 0.724 358 N CB -2.023 36.368 38.487 -0.160 0.000 1.090 358 N HN 0.544 nan 8.380 nan 0.000 0.558 359 F N 0.354 120.271 119.950 -0.055 0.000 2.380 359 F HA 0.634 5.077 4.527 -0.140 0.000 0.319 359 F C 1.202 177.006 175.800 0.007 0.000 1.113 359 F CA -0.463 57.513 58.000 -0.039 0.000 1.056 359 F CB 1.021 39.985 39.000 -0.060 0.000 1.289 359 F HN -0.157 nan 8.300 nan 0.000 0.515 360 I N 1.006 121.721 120.570 0.242 0.000 2.534 360 I HA 0.127 4.212 4.170 -0.142 0.000 0.288 360 I C 0.558 176.776 176.117 0.169 0.000 1.077 360 I CA -0.518 60.900 61.300 0.198 0.000 1.051 360 I CB 1.873 39.968 38.000 0.157 0.000 1.234 360 I HN 0.684 nan 8.210 nan 0.000 0.425 361 H N 6.459 125.592 119.070 0.104 0.000 2.307 361 H HA 0.061 4.532 4.556 -0.141 0.000 0.303 361 H C 1.231 176.580 175.328 0.036 0.000 1.073 361 H CA 2.137 58.212 56.048 0.045 0.000 1.338 361 H CB 0.482 30.266 29.762 0.037 0.000 1.389 361 H HN 0.661 nan 8.280 nan 0.000 0.503 362 R N -0.971 119.722 120.500 0.323 0.000 3.590 362 R HA -0.177 4.078 4.340 -0.142 0.000 0.463 362 R C -0.456 176.002 176.300 0.264 0.000 0.657 362 R CA 1.380 57.604 56.100 0.206 0.000 1.512 362 R CB -1.343 28.895 30.300 -0.103 0.000 2.154 362 R HN 0.371 nan 8.270 nan 0.000 0.409 363 D N 0.255 120.948 120.400 0.488 0.000 2.992 363 D HA 0.162 4.717 4.640 -0.142 0.000 0.372 363 D C -1.218 175.173 176.300 0.153 0.000 1.374 363 D CA -0.386 53.802 54.000 0.314 0.000 0.769 363 D CB 0.401 41.348 40.800 0.244 0.000 1.215 363 D HN 0.021 nan 8.370 nan 0.000 0.473 364 L N 1.618 122.821 121.223 -0.032 0.000 2.410 364 L HA 0.685 4.940 4.340 -0.142 0.000 0.273 364 L C -0.411 176.430 176.870 -0.048 0.000 1.152 364 L CA 0.225 54.901 54.840 -0.272 0.000 0.855 364 L CB 0.441 42.426 42.059 -0.123 0.000 1.129 364 L HN 0.261 nan 8.230 nan 0.000 0.463 365 A N 3.749 126.510 122.820 -0.098 0.000 2.583 365 A HA 0.654 4.889 4.320 -0.142 0.000 0.292 365 A C 0.404 177.979 177.584 -0.016 0.000 1.045 365 A CA -0.137 51.827 52.037 -0.121 0.000 0.672 365 A CB 0.069 18.647 19.000 -0.704 0.000 1.283 365 A HN 1.062 nan 8.150 nan 0.000 0.419 366 A N 0.804 123.675 122.820 0.084 0.000 1.940 366 A HA -0.149 4.086 4.320 -0.142 0.000 0.219 366 A C 1.900 179.526 177.584 0.070 0.000 1.176 366 A CA 2.048 54.139 52.037 0.090 0.000 0.631 366 A CB -0.673 18.413 19.000 0.144 0.000 0.814 366 A HN 1.190 nan 8.150 nan 0.000 0.446 367 R N -0.814 119.696 120.500 0.017 0.000 2.303 367 R HA -0.039 4.216 4.340 -0.142 0.000 0.225 367 R C 0.620 177.002 176.300 0.137 0.000 1.114 367 R CA 1.530 57.650 56.100 0.033 0.000 1.007 367 R CB -0.451 29.813 30.300 -0.060 0.000 0.861 367 R HN 0.376 nan 8.270 nan 0.000 0.471 368 N N -0.111 118.669 118.700 0.133 0.000 2.203 368 N HA 0.114 4.769 4.740 -0.142 0.000 0.207 368 N C -0.800 174.821 175.510 0.185 0.000 1.130 368 N CA -0.071 53.127 53.050 0.246 0.000 0.861 368 N CB 0.695 39.286 38.487 0.174 0.000 1.005 368 N HN 0.135 nan 8.380 nan 0.000 0.507 369 C N 1.202 120.579 119.300 0.127 0.000 2.376 369 C HA 0.593 4.968 4.460 -0.142 0.000 0.335 369 C C 0.357 175.392 174.990 0.076 0.000 1.229 369 C CA -0.866 58.191 59.018 0.064 0.000 1.867 369 C CB 0.849 28.597 27.740 0.013 0.000 2.319 369 C HN 0.153 nan 8.230 nan 0.000 0.515 370 L N 2.484 123.718 121.223 0.018 0.000 2.334 370 L HA 0.756 5.011 4.340 -0.142 0.000 0.273 370 L C -0.539 176.274 176.870 -0.095 0.000 1.013 370 L CA -0.524 54.301 54.840 -0.024 0.000 0.816 370 L CB 1.454 43.485 42.059 -0.047 0.000 1.278 370 L HN 0.353 nan 8.230 nan 0.000 0.431 371 V N 1.294 121.128 119.914 -0.134 0.000 2.555 371 V HA 0.722 4.757 4.120 -0.142 0.000 0.302 371 V C 0.468 176.500 176.094 -0.105 0.000 1.038 371 V CA -0.279 61.890 62.300 -0.218 0.000 0.887 371 V CB 1.418 32.909 31.823 -0.553 0.000 0.991 371 V HN 0.944 nan 8.190 nan 0.000 0.434 372 G N 2.607 111.373 108.800 -0.057 0.000 3.175 372 G HA2 0.527 4.402 3.960 -0.142 0.000 0.153 372 G HA3 0.527 4.402 3.960 -0.142 0.000 0.153 372 G C -0.680 174.344 174.900 0.207 0.000 1.216 372 G CA -0.368 44.772 45.100 0.067 0.000 0.943 372 G HN 0.560 nan 8.290 nan 0.000 0.611 373 E N 0.585 120.876 120.200 0.151 0.000 2.366 373 E HA 0.252 4.517 4.350 -0.142 0.000 0.266 373 E C 0.150 176.755 176.600 0.009 0.000 1.051 373 E CA -0.086 56.406 56.400 0.152 0.000 0.884 373 E CB 0.329 30.097 29.700 0.114 0.000 1.006 373 E HN 0.383 nan 8.360 nan 0.000 0.417 374 N N 3.089 121.722 118.700 -0.112 0.000 2.721 374 N HA -0.276 4.379 4.740 -0.142 0.000 0.249 374 N C -0.848 174.641 175.510 -0.035 0.000 1.072 374 N CA 1.380 54.339 53.050 -0.153 0.000 0.710 374 N CB -1.666 36.831 38.487 0.016 0.000 0.993 374 N HN 0.800 nan 8.380 nan 0.000 0.547 375 H N -3.992 115.118 119.070 0.066 0.000 2.992 375 H HA -0.194 4.242 4.556 -0.199 0.000 0.266 375 H C 0.468 175.815 175.328 0.031 0.000 1.200 375 H CA 0.655 56.743 56.048 0.068 0.000 1.135 375 H CB -1.197 28.721 29.762 0.260 0.000 1.282 375 H HN 0.318 nan 8.280 nan 0.000 0.351 376 L N 1.371 122.635 121.223 0.068 0.000 2.540 376 L HA 0.239 4.494 4.340 -0.142 0.000 0.276 376 L C -0.060 176.736 176.870 -0.123 0.000 1.212 376 L CA 0.416 55.237 54.840 -0.031 0.000 0.893 376 L CB 0.555 42.612 42.059 -0.004 0.000 1.138 376 L HN 0.129 nan 8.230 nan 0.000 0.491 377 V N 5.775 125.578 119.914 -0.185 0.000 2.588 377 V HA 0.567 4.602 4.120 -0.142 0.000 0.304 377 V C -0.292 175.718 176.094 -0.141 0.000 1.042 377 V CA -0.944 61.253 62.300 -0.171 0.000 0.877 377 V CB 1.879 33.583 31.823 -0.198 0.000 0.996 377 V HN 0.731 nan 8.190 nan 0.000 0.425 378 K N 2.890 123.224 120.400 -0.110 0.000 2.375 378 K HA 0.686 4.921 4.320 -0.142 0.000 0.249 378 K C -1.314 175.235 176.600 -0.084 0.000 0.942 378 K CA -0.882 55.346 56.287 -0.099 0.000 0.806 378 K CB 2.928 35.371 32.500 -0.096 0.000 1.227 378 K HN 0.370 nan 8.250 nan 0.000 0.430 379 V N 2.041 121.899 119.914 -0.093 0.000 2.530 379 V HA 0.385 4.420 4.120 -0.142 0.000 0.282 379 V C 0.221 176.272 176.094 -0.070 0.000 1.048 379 V CA 0.007 62.266 62.300 -0.069 0.000 0.997 379 V CB 0.934 32.704 31.823 -0.088 0.000 0.987 379 V HN 0.979 nan 8.190 nan 0.000 0.477 380 A N 3.958 126.755 122.820 -0.038 0.000 2.486 380 A HA 0.895 5.130 4.320 -0.142 0.000 0.277 380 A C -1.158 176.367 177.584 -0.099 0.000 1.282 380 A CA -0.493 51.437 52.037 -0.179 0.000 0.784 380 A CB 1.848 20.634 19.000 -0.358 0.000 1.350 380 A HN 0.668 nan 8.150 nan 0.000 0.454 381 D N -1.715 118.446 120.400 -0.399 0.000 2.966 381 D HA 0.505 5.060 4.640 -0.142 0.000 0.222 381 D C -1.468 174.551 176.300 -0.468 0.000 1.292 381 D CA -0.230 53.602 54.000 -0.280 0.000 0.907 381 D CB 1.021 41.602 40.800 -0.365 0.000 1.621 381 D HN 0.217 nan 8.370 nan 0.000 0.557 382 F N 1.182 121.137 119.950 0.008 0.000 2.688 382 F HA 0.309 4.750 4.527 -0.145 0.000 0.310 382 F C 1.688 177.478 175.800 -0.016 0.000 1.098 382 F CA -0.011 57.998 58.000 0.016 0.000 1.228 382 F CB 1.034 40.097 39.000 0.105 0.000 1.042 382 F HN 0.619 nan 8.300 nan 0.000 0.557 383 G N 1.870 110.705 108.800 0.058 0.000 2.372 383 G HA2 -0.292 3.583 3.960 -0.142 0.000 0.290 383 G HA3 -0.292 3.583 3.960 -0.142 0.000 0.290 383 G C 0.617 175.489 174.900 -0.047 0.000 0.965 383 G CA 0.299 45.386 45.100 -0.022 0.000 1.263 383 G HN 0.494 nan 8.290 nan 0.000 0.498 384 L N 0.492 121.666 121.223 -0.081 0.000 2.529 384 L HA 0.147 4.402 4.340 -0.142 0.000 0.223 384 L C 2.202 178.677 176.870 -0.660 0.000 1.113 384 L CA 0.635 55.367 54.840 -0.179 0.000 0.861 384 L CB -0.229 41.867 42.059 0.063 0.000 1.012 384 L HN 0.647 nan 8.230 nan 0.000 0.461 399 A N 0.045 123.135 122.820 0.449 0.000 3.322 399 A HA 0.797 5.032 4.320 -0.142 0.000 0.201 399 A C -0.188 177.629 177.584 0.388 0.000 1.668 399 A CA -0.247 51.977 52.037 0.312 0.000 0.861 399 A CB 0.363 19.458 19.000 0.159 0.000 1.769 399 A HN 0.253 nan 8.150 nan 0.000 0.578 400 K N 0.092 120.653 120.400 0.267 0.000 2.201 400 K HA 0.499 4.734 4.320 -0.142 0.000 0.278 400 K C -1.781 175.093 176.600 0.457 0.000 1.027 400 K CA 0.425 56.908 56.287 0.328 0.000 0.909 400 K CB 0.752 33.340 32.500 0.146 0.000 1.062 400 K HN 0.466 nan 8.250 nan 0.000 0.465 401 F N 3.310 123.406 119.950 0.244 0.000 2.508 401 F HA 0.251 4.693 4.527 -0.141 0.000 0.325 401 F C -1.710 174.245 175.800 0.257 0.000 1.090 401 F CA -2.540 55.627 58.000 0.279 0.000 0.945 401 F CB 2.089 41.199 39.000 0.185 0.000 1.156 401 F HN 0.337 nan 8.300 nan 0.000 0.463 402 P HA 0.042 nan 4.420 nan 0.000 0.244 402 P C 0.962 178.459 177.300 0.329 0.000 1.769 402 P CA 0.083 63.196 63.100 0.020 0.000 1.102 402 P CB -0.162 31.362 31.700 -0.293 0.000 1.937 403 I N 1.924 122.673 120.570 0.299 0.000 2.143 403 I HA -0.271 3.814 4.170 -0.142 0.000 0.245 403 I C 1.880 178.127 176.117 0.217 0.000 1.068 403 I CA 1.862 63.300 61.300 0.230 0.000 1.326 403 I CB -1.153 36.918 38.000 0.118 0.000 1.028 403 I HN 0.301 nan 8.210 nan 0.000 0.412 404 K N -1.253 119.312 120.400 0.275 0.000 2.486 404 K HA -0.107 4.128 4.320 -0.142 0.000 0.194 404 K C 1.600 178.241 176.600 0.068 0.000 1.033 404 K CA 0.507 56.864 56.287 0.117 0.000 1.004 404 K CB 0.052 32.526 32.500 -0.043 0.000 0.798 404 K HN 0.448 nan 8.250 nan 0.000 0.495 405 W N 1.287 122.703 121.300 0.194 0.000 3.127 405 W HA 0.124 4.697 4.660 -0.145 0.000 0.344 405 W C -0.182 176.526 176.519 0.316 0.000 1.151 405 W CA -0.166 57.337 57.345 0.262 0.000 1.765 405 W CB 0.666 30.236 29.460 0.184 0.000 1.085 405 W HN -0.199 nan 8.180 nan 0.000 0.596 406 T N 1.275 116.050 114.554 0.368 0.000 2.795 406 T HA 0.517 4.782 4.350 -0.142 0.000 0.282 406 T C 0.361 174.887 174.700 -0.290 0.000 0.980 406 T CA -0.329 61.867 62.100 0.161 0.000 1.012 406 T CB 2.117 71.118 68.868 0.221 0.000 0.936 406 T HN -0.029 nan 8.240 nan 0.000 0.457 407 A N 4.963 127.453 122.820 -0.550 0.000 2.445 407 A HA 0.424 4.659 4.320 -0.142 0.000 0.242 407 A C -1.197 175.843 177.584 -0.907 0.000 1.075 407 A CA -1.223 50.092 52.037 -1.204 0.000 0.777 407 A CB -0.118 18.461 19.000 -0.700 0.000 1.013 407 A HN 0.519 nan 8.150 nan 0.000 0.493 408 P HA -0.232 nan 4.420 nan 0.000 0.215 408 P C 1.325 178.294 177.300 -0.552 0.000 1.157 408 P CA 1.791 64.422 63.100 -0.783 0.000 0.874 408 P CB 0.046 30.812 31.700 -1.557 0.000 0.790 409 E N -0.425 119.421 120.200 -0.590 0.000 2.338 409 E HA -0.079 4.186 4.350 -0.142 0.000 0.197 409 E C 1.438 177.825 176.600 -0.356 0.000 1.007 409 E CA 1.259 57.451 56.400 -0.347 0.000 0.849 409 E CB -0.904 28.699 29.700 -0.162 0.000 0.774 409 E HN 0.182 nan 8.360 nan 0.000 0.506 410 S N 0.843 116.253 115.700 -0.483 0.000 2.406 410 S HA 0.127 4.512 4.470 -0.142 0.000 0.224 410 S C 2.088 176.477 174.600 -0.351 0.000 1.030 410 S CA 0.284 58.119 58.200 -0.608 0.000 0.958 410 S CB -0.099 62.515 63.200 -0.977 0.000 0.811 410 S HN 0.163 nan 8.310 nan 0.000 0.489 411 L N 1.127 122.146 121.223 -0.341 0.000 2.056 411 L HA -0.057 4.198 4.340 -0.142 0.000 0.207 411 L C 2.741 179.315 176.870 -0.494 0.000 1.078 411 L CA 1.301 55.934 54.840 -0.346 0.000 0.749 411 L CB -0.550 41.332 42.059 -0.296 0.000 0.901 411 L HN 0.329 nan 8.230 nan 0.000 0.433 412 A N -0.915 121.514 122.820 -0.652 0.000 1.874 412 A HA -0.117 4.117 4.320 -0.142 0.000 0.214 412 A C 1.629 178.821 177.584 -0.653 0.000 1.189 412 A CA 1.200 52.702 52.037 -0.892 0.000 0.615 412 A CB -0.461 17.719 19.000 -1.366 0.000 0.830 412 A HN 0.484 nan 8.150 nan 0.000 0.443 413 Y N -1.973 118.245 120.300 -0.136 0.000 2.500 413 Y HA 0.294 4.759 4.550 -0.142 0.000 0.246 413 Y C 0.812 176.689 175.900 -0.038 0.000 1.146 413 Y CA -0.065 57.990 58.100 -0.075 0.000 1.230 413 Y CB 0.284 38.710 38.460 -0.057 0.000 1.214 413 Y HN 0.459 nan 8.280 nan 0.000 0.526 414 N N 1.320 120.038 118.700 0.029 0.000 2.776 414 N HA -0.174 4.481 4.740 -0.142 0.000 0.250 414 N C -1.052 174.542 175.510 0.140 0.000 1.112 414 N CA 0.128 53.263 53.050 0.142 0.000 0.733 414 N CB -0.364 38.259 38.487 0.227 0.000 1.097 414 N HN 0.079 nan 8.380 nan 0.000 0.558 415 K N 1.082 121.472 120.400 -0.016 0.000 2.267 415 K HA 0.263 4.498 4.320 -0.142 0.000 0.282 415 K C -0.488 176.023 176.600 -0.148 0.000 1.078 415 K CA 0.124 56.416 56.287 0.008 0.000 0.903 415 K CB -0.008 32.508 32.500 0.027 0.000 1.111 415 K HN 0.113 nan 8.250 nan 0.000 0.475 416 F N 0.644 120.629 119.950 0.059 0.000 2.480 416 F HA 0.353 4.794 4.527 -0.143 0.000 0.329 416 F C 0.930 176.768 175.800 0.063 0.000 1.091 416 F CA -0.141 57.896 58.000 0.062 0.000 0.972 416 F CB 1.855 40.891 39.000 0.060 0.000 1.150 416 F HN 0.538 nan 8.300 nan 0.000 0.467 417 S N 1.941 117.790 115.700 0.249 0.000 2.703 417 S HA 0.351 4.736 4.470 -0.142 0.000 0.273 417 S C 0.035 174.757 174.600 0.202 0.000 1.178 417 S CA -0.753 57.554 58.200 0.179 0.000 0.838 417 S CB 0.789 64.053 63.200 0.107 0.000 1.178 417 S HN 0.542 nan 8.310 nan 0.000 0.494 418 I N 1.282 121.957 120.570 0.175 0.000 2.493 418 I HA 0.072 4.157 4.170 -0.142 0.000 0.254 418 I C 1.856 178.070 176.117 0.161 0.000 1.160 418 I CA 1.416 62.852 61.300 0.225 0.000 1.445 418 I CB -0.270 37.852 38.000 0.203 0.000 1.086 418 I HN 0.572 nan 8.210 nan 0.000 0.433 419 K N 0.290 120.746 120.400 0.093 0.000 2.217 419 K HA 0.025 4.260 4.320 -0.142 0.000 0.202 419 K C 2.267 178.944 176.600 0.128 0.000 1.051 419 K CA 1.340 57.659 56.287 0.052 0.000 0.952 419 K CB -0.654 31.870 32.500 0.039 0.000 0.736 419 K HN 0.537 nan 8.250 nan 0.000 0.453 420 S N 0.845 116.634 115.700 0.148 0.000 2.461 420 S HA -0.070 4.315 4.470 -0.142 0.000 0.228 420 S C 1.353 176.150 174.600 0.328 0.000 1.005 420 S CA 0.726 59.035 58.200 0.182 0.000 0.942 420 S CB -0.018 63.210 63.200 0.047 0.000 0.776 420 S HN 0.095 nan 8.310 nan 0.000 0.514 421 D N 1.916 122.526 120.400 0.351 0.000 2.144 421 D HA -0.019 4.536 4.640 -0.142 0.000 0.200 421 D C 2.086 178.690 176.300 0.507 0.000 0.978 421 D CA 0.883 55.163 54.000 0.467 0.000 0.833 421 D CB -0.489 40.645 40.800 0.557 0.000 0.961 421 D HN 0.321 nan 8.370 nan 0.000 0.470 422 V N 0.919 120.945 119.914 0.185 0.000 2.343 422 V HA -0.207 3.828 4.120 -0.142 0.000 0.247 422 V C 2.175 178.420 176.094 0.252 0.000 1.051 422 V CA 1.281 63.521 62.300 -0.100 0.000 1.036 422 V CB -0.447 31.166 31.823 -0.350 0.000 0.654 422 V HN 0.388 nan 8.190 nan 0.000 0.451 423 W N 1.139 122.545 121.300 0.177 0.000 2.355 423 W HA -0.212 4.364 4.660 -0.140 0.000 0.309 423 W C 2.493 179.254 176.519 0.403 0.000 1.206 423 W CA 2.326 59.853 57.345 0.303 0.000 1.284 423 W CB -0.528 29.061 29.460 0.215 0.000 1.145 423 W HN 0.296 nan 8.180 nan 0.000 0.502 424 A N 0.329 123.563 122.820 0.690 0.000 1.908 424 A HA -0.258 3.977 4.320 -0.142 0.000 0.218 424 A C 1.953 179.852 177.584 0.525 0.000 1.181 424 A CA 1.723 54.140 52.037 0.633 0.000 0.627 424 A CB -1.696 17.640 19.000 0.559 0.000 0.818 424 A HN 0.370 nan 8.150 nan 0.000 0.445 425 F N 1.355 121.514 119.950 0.347 0.000 2.161 425 F HA -0.095 4.343 4.527 -0.148 0.000 0.300 425 F C 2.220 178.114 175.800 0.156 0.000 1.089 425 F CA 1.477 59.636 58.000 0.265 0.000 1.282 425 F CB -0.593 38.645 39.000 0.397 0.000 1.010 425 F HN 0.196 nan 8.300 nan 0.000 0.485 426 G N -0.207 108.671 108.800 0.130 0.000 2.422 426 G HA2 -0.205 3.670 3.960 -0.142 0.000 0.218 426 G HA3 -0.205 3.670 3.960 -0.142 0.000 0.218 426 G C 1.674 176.623 174.900 0.081 0.000 1.146 426 G CA 1.152 46.134 45.100 -0.196 0.000 0.769 426 G HN 0.353 nan 8.290 nan 0.000 0.547 427 V N 0.588 120.689 119.914 0.311 0.000 2.453 427 V HA -0.030 4.005 4.120 -0.142 0.000 0.247 427 V C 2.678 178.875 176.094 0.172 0.000 1.048 427 V CA 1.106 63.504 62.300 0.163 0.000 1.049 427 V CB -0.330 31.335 31.823 -0.264 0.000 0.672 427 V HN 0.355 nan 8.190 nan 0.000 0.457 428 L N -0.563 120.764 121.223 0.172 0.000 2.042 428 L HA -0.212 4.043 4.340 -0.142 0.000 0.210 428 L C 2.397 179.216 176.870 -0.085 0.000 1.076 428 L CA 1.708 56.606 54.840 0.096 0.000 0.749 428 L CB -0.196 41.849 42.059 -0.023 0.000 0.893 428 L HN 0.287 nan 8.230 nan 0.000 0.432 429 L N -1.804 119.250 121.223 -0.282 0.000 2.042 429 L HA -0.298 3.957 4.340 -0.142 0.000 0.210 429 L C 2.309 179.159 176.870 -0.034 0.000 1.076 429 L CA 1.885 56.567 54.840 -0.262 0.000 0.749 429 L CB -0.655 41.221 42.059 -0.305 0.000 0.893 429 L HN 0.492 nan 8.230 nan 0.000 0.432 430 W N 1.111 122.353 121.300 -0.096 0.000 2.402 430 W HA -0.151 4.426 4.660 -0.138 0.000 0.286 430 W C 2.374 178.864 176.519 -0.048 0.000 1.221 430 W CA 1.287 58.614 57.345 -0.029 0.000 1.257 430 W CB 0.127 29.616 29.460 0.049 0.000 1.120 430 W HN 0.098 nan 8.180 nan 0.000 0.551 431 E N 0.157 120.517 120.200 0.265 0.000 2.072 431 E HA -0.221 4.044 4.350 -0.142 0.000 0.191 431 E C 2.080 178.649 176.600 -0.051 0.000 0.985 431 E CA 1.661 58.164 56.400 0.172 0.000 0.801 431 E CB -0.421 29.453 29.700 0.290 0.000 0.750 431 E HN 0.356 nan 8.360 nan 0.000 0.452 432 I N 1.257 121.772 120.570 -0.092 0.000 2.226 432 I HA -0.254 3.831 4.170 -0.142 0.000 0.245 432 I C 2.537 178.437 176.117 -0.361 0.000 1.100 432 I CA 0.989 62.170 61.300 -0.197 0.000 1.374 432 I CB -0.269 37.618 38.000 -0.188 0.000 1.057 432 I HN 0.066 nan 8.210 nan 0.000 0.413 433 A N 0.393 123.014 122.820 -0.332 0.000 2.019 433 A HA -0.185 4.050 4.320 -0.142 0.000 0.219 433 A C 2.227 179.528 177.584 -0.472 0.000 1.164 433 A CA 2.136 53.939 52.037 -0.390 0.000 0.644 433 A CB -0.970 17.845 19.000 -0.308 0.000 0.805 433 A HN 0.531 nan 8.150 nan 0.000 0.449 434 T N -6.319 107.922 114.554 -0.521 0.000 3.122 434 T HA 0.224 4.489 4.350 -0.142 0.000 0.250 434 T C 0.189 174.831 174.700 -0.098 0.000 1.067 434 T CA 0.075 61.928 62.100 -0.413 0.000 0.966 434 T CB -0.707 67.718 68.868 -0.738 0.000 1.002 434 T HN 0.488 nan 8.240 nan 0.000 0.542 435 Y N 1.284 121.490 120.300 -0.156 0.000 3.168 435 Y HA -0.087 4.374 4.550 -0.149 0.000 0.207 435 Y C 1.407 177.279 175.900 -0.048 0.000 1.280 435 Y CA 0.863 58.912 58.100 -0.085 0.000 1.235 435 Y CB -2.070 36.339 38.460 -0.085 0.000 1.370 435 Y HN 0.715 nan 8.280 nan 0.000 0.537 436 G N -1.002 107.837 108.800 0.066 0.000 2.130 436 G HA2 -0.281 3.594 3.960 -0.142 0.000 0.216 436 G HA3 -0.281 3.594 3.960 -0.142 0.000 0.216 436 G C 0.222 175.205 174.900 0.138 0.000 0.999 436 G CA -0.131 45.042 45.100 0.121 0.000 0.686 436 G HN 0.391 nan 8.290 nan 0.000 0.515 437 M N 1.188 120.841 119.600 0.089 0.000 2.248 437 M HA 0.292 4.687 4.480 -0.142 0.000 0.337 437 M C 0.965 177.495 176.300 0.383 0.000 1.121 437 M CA 0.217 55.618 55.300 0.169 0.000 1.155 437 M CB 0.698 33.323 32.600 0.042 0.000 1.514 437 M HN 0.150 nan 8.290 nan 0.000 0.452 438 S N 3.170 119.067 115.700 0.328 0.000 2.549 438 S HA 0.192 4.577 4.470 -0.142 0.000 0.283 438 S C -2.124 172.615 174.600 0.232 0.000 1.320 438 S CA -0.991 57.387 58.200 0.298 0.000 1.058 438 S CB -0.012 63.315 63.200 0.211 0.000 0.882 438 S HN 0.373 nan 8.310 nan 0.000 0.498 439 P HA 0.103 nan 4.420 nan 0.000 0.270 439 P C -0.720 176.312 177.300 -0.447 0.000 1.223 439 P CA -0.226 62.425 63.100 -0.748 0.000 0.785 439 P CB -0.052 31.058 31.700 -0.982 0.000 0.923 440 Y N -1.610 118.303 120.300 -0.645 0.000 2.980 440 Y HA -0.181 4.285 4.550 -0.140 0.000 0.199 440 Y C -1.509 174.316 175.900 -0.126 0.000 1.319 440 Y CA -0.513 57.401 58.100 -0.309 0.000 0.877 440 Y CB -2.217 36.097 38.460 -0.242 0.000 1.259 440 Y HN 0.351 nan 8.280 nan 0.000 0.437 441 P HA 0.141 nan 4.420 nan 0.000 0.264 441 P C 1.228 178.581 177.300 0.089 0.000 1.193 441 P CA 1.565 64.733 63.100 0.114 0.000 0.763 441 P CB 1.404 33.213 31.700 0.182 0.000 0.810 442 G N 3.007 111.849 108.800 0.069 0.000 2.304 442 G HA2 -0.256 3.619 3.960 -0.142 0.000 0.252 442 G HA3 -0.256 3.619 3.960 -0.142 0.000 0.252 442 G C 0.206 175.117 174.900 0.017 0.000 1.014 442 G CA -0.075 45.051 45.100 0.043 0.000 0.619 442 G HN 0.527 nan 8.290 nan 0.000 0.525 443 I N 2.726 123.305 120.570 0.014 0.000 2.428 443 I HA 0.404 4.489 4.170 -0.142 0.000 0.289 443 I C 0.192 176.290 176.117 -0.033 0.000 1.019 443 I CA -0.582 60.697 61.300 -0.036 0.000 1.351 443 I CB 0.985 38.946 38.000 -0.066 0.000 1.412 443 I HN 0.341 nan 8.210 nan 0.000 0.513 444 D N 5.597 125.966 120.400 -0.051 0.000 2.229 444 D HA 0.235 4.790 4.640 -0.142 0.000 0.249 444 D C 0.760 177.024 176.300 -0.061 0.000 1.027 444 D CA -0.687 53.291 54.000 -0.036 0.000 0.923 444 D CB 1.272 42.056 40.800 -0.026 0.000 1.174 444 D HN 0.388 nan 8.370 nan 0.000 0.443 445 L N 0.746 121.946 121.223 -0.038 0.000 2.127 445 L HA -0.191 4.064 4.340 -0.142 0.000 0.211 445 L C 2.257 179.088 176.870 -0.065 0.000 1.089 445 L CA 1.638 56.449 54.840 -0.049 0.000 0.757 445 L CB -0.612 41.444 42.059 -0.005 0.000 0.899 445 L HN 0.564 nan 8.230 nan 0.000 0.434 446 S N -1.450 114.219 115.700 -0.052 0.000 2.515 446 S HA -0.168 4.217 4.470 -0.142 0.000 0.231 446 S C 1.794 176.360 174.600 -0.056 0.000 0.987 446 S CA 0.708 58.878 58.200 -0.050 0.000 0.936 446 S CB 0.058 63.234 63.200 -0.039 0.000 0.766 446 S HN 0.395 nan 8.310 nan 0.000 0.528 447 Q N 0.249 120.001 119.800 -0.080 0.000 2.378 447 Q HA 0.324 4.579 4.340 -0.142 0.000 0.216 447 Q C 1.781 177.709 176.000 -0.120 0.000 0.892 447 Q CA 0.285 56.033 55.803 -0.091 0.000 0.931 447 Q CB 0.012 28.682 28.738 -0.115 0.000 1.086 447 Q HN 0.391 nan 8.270 nan 0.000 0.528 448 V N 0.462 120.276 119.914 -0.167 0.000 2.231 448 V HA -0.345 3.690 4.120 -0.142 0.000 0.250 448 V C 1.822 177.831 176.094 -0.142 0.000 1.058 448 V CA 2.377 64.513 62.300 -0.272 0.000 1.022 448 V CB -0.782 30.822 31.823 -0.365 0.000 0.640 448 V HN 0.483 nan 8.190 nan 0.000 0.445 449 Y N 1.172 121.378 120.300 -0.157 0.000 2.097 449 Y HA -0.284 4.181 4.550 -0.142 0.000 0.282 449 Y C 2.620 178.520 175.900 -0.000 0.000 1.152 449 Y CA 2.333 60.385 58.100 -0.081 0.000 1.136 449 Y CB -0.326 38.072 38.460 -0.103 0.000 0.975 449 Y HN 0.397 nan 8.280 nan 0.000 0.498 450 E N 0.040 120.278 120.200 0.063 0.000 2.085 450 E HA -0.241 4.024 4.350 -0.142 0.000 0.194 450 E C 2.266 178.816 176.600 -0.083 0.000 0.994 450 E CA 1.548 57.945 56.400 -0.005 0.000 0.801 450 E CB -0.402 29.311 29.700 0.022 0.000 0.743 450 E HN 0.496 nan 8.360 nan 0.000 0.453 451 L N 0.656 121.828 121.223 -0.085 0.000 2.046 451 L HA -0.211 4.044 4.340 -0.142 0.000 0.208 451 L C 2.461 179.363 176.870 0.054 0.000 1.077 451 L CA 0.938 55.739 54.840 -0.065 0.000 0.747 451 L CB -0.277 41.668 42.059 -0.189 0.000 0.896 451 L HN 0.171 nan 8.230 nan 0.000 0.432 452 L N -0.590 120.660 121.223 0.045 0.000 2.083 452 L HA -0.235 4.020 4.340 -0.142 0.000 0.209 452 L C 2.516 179.467 176.870 0.135 0.000 1.083 452 L CA 1.312 56.261 54.840 0.181 0.000 0.752 452 L CB -0.419 41.748 42.059 0.178 0.000 0.899 452 L HN 0.344 nan 8.230 nan 0.000 0.433 453 E N 0.433 120.547 120.200 -0.143 0.000 2.285 453 E HA -0.151 4.114 4.350 -0.142 0.000 0.194 453 E C 1.622 177.967 176.600 -0.425 0.000 0.997 453 E CA 0.487 56.522 56.400 -0.608 0.000 0.845 453 E CB 0.272 29.641 29.700 -0.551 0.000 0.782 453 E HN 0.393 nan 8.360 nan 0.000 0.491 454 K N 0.447 120.732 120.400 -0.191 0.000 2.487 454 K HA -0.035 4.200 4.320 -0.142 0.000 0.192 454 K C -0.092 176.474 176.600 -0.057 0.000 1.027 454 K CA 0.657 56.876 56.287 -0.115 0.000 1.054 454 K CB 0.260 32.730 32.500 -0.050 0.000 0.824 454 K HN 0.062 nan 8.250 nan 0.000 0.510 455 D N -1.119 119.255 120.400 -0.044 0.000 3.091 455 D HA -0.235 4.320 4.640 -0.142 0.000 0.216 455 D C -0.808 175.554 176.300 0.103 0.000 1.129 455 D CA 0.320 54.340 54.000 0.034 0.000 0.913 455 D CB -1.505 39.291 40.800 -0.006 0.000 1.101 455 D HN 0.354 nan 8.370 nan 0.000 0.426 456 Y N 1.161 121.474 120.300 0.021 0.000 2.425 456 Y HA 0.496 4.961 4.550 -0.141 0.000 0.331 456 Y C 0.319 176.260 175.900 0.068 0.000 1.157 456 Y CA 0.181 58.305 58.100 0.040 0.000 1.372 456 Y CB 0.450 38.918 38.460 0.014 0.000 1.253 456 Y HN -0.085 nan 8.280 nan 0.000 0.536 457 R N 5.208 125.267 120.500 -0.736 0.000 2.836 457 R HA 0.397 4.652 4.340 -0.142 0.000 0.269 457 R C -0.907 174.871 176.300 -0.872 0.000 1.010 457 R CA -1.251 54.508 56.100 -0.568 0.000 0.930 457 R CB 1.580 31.806 30.300 -0.123 0.000 1.218 457 R HN 0.846 nan 8.270 nan 0.000 0.473 458 M N 1.927 121.166 119.600 -0.601 0.000 2.245 458 M HA 0.074 4.469 4.480 -0.142 0.000 0.344 458 M C 0.735 177.097 176.300 0.104 0.000 1.170 458 M CA 0.208 55.288 55.300 -0.366 0.000 1.135 458 M CB 0.404 32.551 32.600 -0.756 0.000 1.574 458 M HN 0.439 nan 8.290 nan 0.000 0.452 459 E N 2.458 122.733 120.200 0.126 0.000 2.409 459 E HA 0.159 4.424 4.350 -0.142 0.000 0.257 459 E C -0.293 176.341 176.600 0.056 0.000 1.150 459 E CA -0.714 55.760 56.400 0.123 0.000 0.942 459 E CB 0.598 30.338 29.700 0.066 0.000 0.979 459 E HN 0.528 nan 8.360 nan 0.000 0.447 460 R N 2.005 122.156 120.500 -0.581 0.000 2.449 460 R HA 0.120 4.375 4.340 -0.142 0.000 0.296 460 R C -2.085 174.057 176.300 -0.263 0.000 1.047 460 R CA -1.411 54.176 56.100 -0.855 0.000 1.018 460 R CB 0.075 29.634 30.300 -1.235 0.000 0.962 460 R HN 0.438 nan 8.270 nan 0.000 0.428 461 P HA 0.072 nan 4.420 nan 0.000 0.269 461 P C -0.851 176.356 177.300 -0.156 0.000 1.209 461 P CA 0.175 63.166 63.100 -0.182 0.000 0.776 461 P CB 0.566 32.039 31.700 -0.378 0.000 0.876 462 E N 1.285 121.416 120.200 -0.116 0.000 2.558 462 E HA 0.320 4.585 4.350 -0.142 0.000 0.255 462 E C 1.417 177.969 176.600 -0.080 0.000 0.968 462 E CA 0.322 56.671 56.400 -0.084 0.000 0.939 462 E CB -1.346 28.321 29.700 -0.055 0.000 0.921 462 E HN 0.897 nan 8.360 nan 0.000 0.477 463 G N 0.788 109.547 108.800 -0.069 0.000 2.199 463 G HA2 -0.302 3.573 3.960 -0.142 0.000 0.254 463 G HA3 -0.302 3.573 3.960 -0.142 0.000 0.254 463 G C 0.999 175.865 174.900 -0.058 0.000 0.982 463 G CA 0.598 45.668 45.100 -0.049 0.000 0.632 463 G HN 1.753 nan 8.290 nan 0.000 0.529 464 C N 4.135 123.384 119.300 -0.085 0.000 2.648 464 C HA 0.540 4.915 4.460 -0.142 0.000 0.415 464 C C -0.874 174.093 174.990 -0.038 0.000 1.366 464 C CA -1.353 57.625 59.018 -0.067 0.000 1.756 464 C CB -0.023 27.673 27.740 -0.074 0.000 2.549 464 C HN 0.468 nan 8.230 nan 0.000 0.597 465 P HA 0.073 nan 4.420 nan 0.000 0.265 465 P C 0.447 177.753 177.300 0.010 0.000 1.193 465 P CA 0.568 63.664 63.100 -0.008 0.000 0.765 465 P CB 0.518 32.215 31.700 -0.005 0.000 0.823 466 E N 3.978 124.181 120.200 0.005 0.000 2.114 466 E HA -0.267 3.998 4.350 -0.142 0.000 0.199 466 E C 2.194 178.819 176.600 0.041 0.000 1.008 466 E CA 2.805 59.225 56.400 0.033 0.000 0.810 466 E CB -0.767 28.940 29.700 0.012 0.000 0.739 466 E HN 0.484 nan 8.360 nan 0.000 0.456 467 K N -0.089 120.302 120.400 -0.014 0.000 2.155 467 K HA 0.022 4.256 4.320 -0.142 0.000 0.203 467 K C 2.309 178.851 176.600 -0.097 0.000 1.052 467 K CA 1.266 57.516 56.287 -0.063 0.000 0.948 467 K CB -0.945 31.498 32.500 -0.096 0.000 0.728 467 K HN 0.111 nan 8.250 nan 0.000 0.448 468 V N -0.343 119.532 119.914 -0.064 0.000 2.427 468 V HA -0.199 3.836 4.120 -0.142 0.000 0.248 468 V C 2.355 178.456 176.094 0.011 0.000 1.051 468 V CA 1.655 63.934 62.300 -0.036 0.000 1.048 468 V CB -0.608 31.254 31.823 0.065 0.000 0.666 468 V HN 0.682 nan 8.190 nan 0.000 0.456 469 Y N 1.201 121.448 120.300 -0.088 0.000 2.242 469 Y HA -0.184 4.280 4.550 -0.144 0.000 0.291 469 Y C 2.490 178.304 175.900 -0.144 0.000 1.137 469 Y CA 1.735 59.772 58.100 -0.104 0.000 1.181 469 Y CB -0.227 38.198 38.460 -0.057 0.000 0.989 469 Y HN 0.369 nan 8.280 nan 0.000 0.527 470 E N 0.018 120.151 120.200 -0.113 0.000 2.049 470 E HA -0.270 3.995 4.350 -0.142 0.000 0.198 470 E C 2.251 178.695 176.600 -0.259 0.000 1.007 470 E CA 1.795 58.083 56.400 -0.186 0.000 0.809 470 E CB -0.460 29.179 29.700 -0.101 0.000 0.749 470 E HN 0.459 nan 8.360 nan 0.000 0.450 471 L N 0.345 121.442 121.223 -0.210 0.000 2.012 471 L HA -0.261 3.994 4.340 -0.142 0.000 0.210 471 L C 2.683 179.355 176.870 -0.331 0.000 1.073 471 L CA 1.191 55.921 54.840 -0.185 0.000 0.748 471 L CB -0.359 41.654 42.059 -0.077 0.000 0.891 471 L HN 0.264 nan 8.230 nan 0.000 0.431 472 M N -1.071 118.242 119.600 -0.479 0.000 2.082 472 M HA -0.244 4.151 4.480 -0.142 0.000 0.258 472 M C 2.437 177.913 176.300 -1.373 0.000 1.069 472 M CA 1.708 56.418 55.300 -0.983 0.000 1.102 472 M CB -0.500 31.504 32.600 -0.993 0.000 1.336 472 M HN 0.199 nan 8.290 nan 0.000 0.404 473 R N -0.099 119.822 120.500 -0.966 0.000 2.148 473 R HA 0.036 4.291 4.340 -0.142 0.000 0.223 473 R C 2.183 178.252 176.300 -0.385 0.000 1.088 473 R CA 1.338 57.059 56.100 -0.633 0.000 0.985 473 R CB -0.907 29.088 30.300 -0.508 0.000 0.880 473 R HN 0.417 nan 8.270 nan 0.000 0.451 474 A N 0.402 123.015 122.820 -0.344 0.000 1.930 474 A HA -0.149 4.086 4.320 -0.142 0.000 0.217 474 A C 2.459 179.921 177.584 -0.203 0.000 1.175 474 A CA 1.320 53.237 52.037 -0.199 0.000 0.627 474 A CB -0.746 18.161 19.000 -0.155 0.000 0.815 474 A HN 0.363 nan 8.150 nan 0.000 0.443 475 C N -2.166 116.915 119.300 -0.365 0.000 2.432 475 C HA -0.078 4.297 4.460 -0.142 0.000 0.280 475 C C 1.399 176.206 174.990 -0.305 0.000 1.353 475 C CA -0.037 58.779 59.018 -0.337 0.000 1.766 475 C CB -1.359 26.106 27.740 -0.457 0.000 1.924 475 C HN 0.814 nan 8.230 nan 0.000 0.509 476 W N 0.647 121.661 121.300 -0.476 0.000 3.194 476 W HA 0.307 4.883 4.660 -0.140 0.000 0.408 476 W C 0.462 176.903 176.519 -0.130 0.000 1.072 476 W CA -0.677 56.167 57.345 -0.835 0.000 1.953 476 W CB -1.204 27.624 29.460 -1.054 0.000 1.091 476 W HN 0.339 nan 8.180 nan 0.000 0.699 477 Q N 0.396 120.313 119.800 0.196 0.000 2.286 477 Q HA -0.143 4.112 4.340 -0.142 0.000 0.290 477 Q C 1.416 177.694 176.000 0.463 0.000 1.049 477 Q CA 0.365 56.333 55.803 0.275 0.000 0.923 477 Q CB 0.877 29.713 28.738 0.163 0.000 1.183 477 Q HN 0.380 nan 8.270 nan 0.000 0.383 478 W N 4.144 125.605 121.300 0.267 0.000 2.381 478 W HA -0.124 4.451 4.660 -0.142 0.000 0.301 478 W C 0.320 176.931 176.519 0.152 0.000 1.205 478 W CA 0.718 58.199 57.345 0.228 0.000 1.285 478 W CB 0.343 29.875 29.460 0.120 0.000 1.133 478 W HN 0.540 nan 8.180 nan 0.000 0.521 479 N N 1.615 120.501 118.700 0.309 0.000 2.458 479 N HA 0.022 4.677 4.740 -0.142 0.000 0.270 479 N C -1.580 173.993 175.510 0.104 0.000 1.102 479 N CA -1.269 51.883 53.050 0.171 0.000 0.967 479 N CB 1.417 40.014 38.487 0.184 0.000 1.078 479 N HN -0.095 nan 8.380 nan 0.000 0.471 480 P HA -0.079 nan 4.420 nan 0.000 0.218 480 P C 0.910 178.240 177.300 0.050 0.000 1.148 480 P CA 1.098 64.226 63.100 0.047 0.000 0.822 480 P CB 0.264 31.969 31.700 0.009 0.000 0.784 481 S N 0.086 115.815 115.700 0.048 0.000 2.419 481 S HA -0.114 4.271 4.470 -0.142 0.000 0.233 481 S C 1.349 175.973 174.600 0.040 0.000 1.016 481 S CA 1.329 59.552 58.200 0.039 0.000 0.974 481 S CB -0.846 62.378 63.200 0.040 0.000 0.786 481 S HN 0.210 nan 8.310 nan 0.000 0.492 482 D N 0.989 121.425 120.400 0.060 0.000 2.347 482 D HA 0.070 4.625 4.640 -0.142 0.000 0.215 482 D C 0.739 177.061 176.300 0.037 0.000 0.976 482 D CA 0.349 54.382 54.000 0.056 0.000 0.884 482 D CB 0.029 40.880 40.800 0.085 0.000 0.915 482 D HN 0.349 nan 8.370 nan 0.000 0.526 483 R N 1.409 121.930 120.500 0.036 0.000 2.582 483 R HA 0.238 4.493 4.340 -0.142 0.000 0.271 483 R C -2.106 174.167 176.300 -0.044 0.000 1.078 483 R CA -1.248 54.852 56.100 0.001 0.000 1.127 483 R CB 0.249 30.561 30.300 0.021 0.000 1.038 483 R HN 0.024 nan 8.270 nan 0.000 0.500 484 P HA -0.009 nan 4.420 nan 0.000 0.272 484 P C -0.600 176.608 177.300 -0.153 0.000 1.240 484 P CA -0.321 62.725 63.100 -0.090 0.000 0.791 484 P CB 0.804 32.455 31.700 -0.081 0.000 0.978 485 S N 0.013 115.648 115.700 -0.108 0.000 2.652 485 S HA 0.277 4.662 4.470 -0.142 0.000 0.270 485 S C 0.945 175.469 174.600 -0.127 0.000 1.243 485 S CA -0.435 57.696 58.200 -0.114 0.000 0.999 485 S CB 0.039 63.230 63.200 -0.014 0.000 0.973 485 S HN 0.310 nan 8.310 nan 0.000 0.544 486 F N 0.479 120.396 119.950 -0.055 0.000 2.407 486 F HA 0.080 4.521 4.527 -0.142 0.000 0.299 486 F C 2.629 178.412 175.800 -0.028 0.000 1.097 486 F CA 0.672 58.605 58.000 -0.113 0.000 1.422 486 F CB -0.400 38.504 39.000 -0.159 0.000 1.067 486 F HN 0.785 nan 8.300 nan 0.000 0.539 487 A N 0.542 123.464 122.820 0.170 0.000 1.855 487 A HA -0.196 4.039 4.320 -0.142 0.000 0.215 487 A C 2.052 179.722 177.584 0.142 0.000 1.191 487 A CA 1.751 53.877 52.037 0.149 0.000 0.613 487 A CB -0.664 18.397 19.000 0.102 0.000 0.829 487 A HN 0.406 nan 8.150 nan 0.000 0.442 488 E N -0.125 120.127 120.200 0.085 0.000 2.077 488 E HA -0.159 4.106 4.350 -0.142 0.000 0.193 488 E C 1.915 178.565 176.600 0.084 0.000 0.989 488 E CA 1.284 57.720 56.400 0.060 0.000 0.800 488 E CB -0.373 29.338 29.700 0.018 0.000 0.746 488 E HN 0.681 nan 8.360 nan 0.000 0.452 489 I N 0.831 121.461 120.570 0.101 0.000 2.163 489 I HA -0.291 3.794 4.170 -0.142 0.000 0.243 489 I C 2.663 178.968 176.117 0.312 0.000 1.085 489 I CA 1.578 62.989 61.300 0.185 0.000 1.347 489 I CB -0.329 37.734 38.000 0.105 0.000 1.044 489 I HN 0.175 nan 8.210 nan 0.000 0.408 490 H N 0.491 119.661 119.070 0.166 0.000 2.423 490 H HA -0.162 4.307 4.556 -0.146 0.000 0.297 490 H C 2.227 177.662 175.328 0.179 0.000 1.075 490 H CA 1.484 57.636 56.048 0.174 0.000 1.342 490 H CB 0.039 29.857 29.762 0.093 0.000 1.395 490 H HN 0.193 nan 8.280 nan 0.000 0.530 491 Q N 0.514 120.346 119.800 0.053 0.000 2.046 491 Q HA -0.115 4.140 4.340 -0.142 0.000 0.200 491 Q C 2.465 178.445 176.000 -0.033 0.000 0.975 491 Q CA 1.474 57.264 55.803 -0.022 0.000 0.836 491 Q CB -0.531 28.234 28.738 0.045 0.000 0.896 491 Q HN 0.600 nan 8.270 nan 0.000 0.428 492 A N 0.044 122.859 122.820 -0.008 0.000 1.892 492 A HA -0.202 4.033 4.320 -0.142 0.000 0.218 492 A C 1.956 179.463 177.584 -0.128 0.000 1.188 492 A CA 1.647 53.631 52.037 -0.087 0.000 0.631 492 A CB -1.033 17.880 19.000 -0.144 0.000 0.822 492 A HN 0.403 nan 8.150 nan 0.000 0.447 493 F N -0.474 119.481 119.950 0.007 0.000 2.206 493 F HA -0.031 4.405 4.527 -0.152 0.000 0.298 493 F C 2.319 178.154 175.800 0.059 0.000 1.090 493 F CA 1.550 59.579 58.000 0.049 0.000 1.323 493 F CB -0.365 38.690 39.000 0.093 0.000 1.028 493 F HN 0.364 nan 8.300 nan 0.000 0.492 494 E N 0.184 120.447 120.200 0.105 0.000 2.049 494 E HA -0.211 4.054 4.350 -0.142 0.000 0.198 494 E C 2.041 178.741 176.600 0.167 0.000 1.007 494 E CA 2.516 58.980 56.400 0.106 0.000 0.809 494 E CB -0.560 29.079 29.700 -0.102 0.000 0.749 494 E HN 0.258 nan 8.360 nan 0.000 0.450 495 T N 0.627 115.217 114.554 0.060 0.000 2.684 495 T HA -0.192 4.073 4.350 -0.142 0.000 0.267 495 T C 1.922 176.642 174.700 0.034 0.000 1.036 495 T CA 1.912 64.030 62.100 0.031 0.000 1.148 495 T CB -0.288 68.573 68.868 -0.012 0.000 0.863 495 T HN 0.209 nan 8.240 nan 0.000 0.436 496 M N 0.104 119.721 119.600 0.027 0.000 2.108 496 M HA -0.038 4.357 4.480 -0.142 0.000 0.261 496 M C 2.148 178.520 176.300 0.119 0.000 1.066 496 M CA 1.726 57.044 55.300 0.031 0.000 1.107 496 M CB -0.621 31.960 32.600 -0.031 0.000 1.356 496 M HN 0.253 nan 8.290 nan 0.000 0.406 497 F N 1.382 121.373 119.950 0.068 0.000 2.095 497 F HA -0.290 3.976 4.527 -0.435 0.000 0.298 497 F C 2.626 178.453 175.800 0.045 0.000 1.104 497 F CA 1.480 59.536 58.000 0.094 0.000 1.232 497 F CB -0.095 38.998 39.000 0.154 0.000 0.987 497 F HN 0.108 nan 8.300 nan 0.000 0.475 498 Q N 0.680 120.389 119.800 -0.151 0.000 2.084 498 Q HA -0.183 4.072 4.340 -0.142 0.000 0.202 498 Q C 2.441 178.315 176.000 -0.210 0.000 0.978 498 Q CA 2.037 57.680 55.803 -0.266 0.000 0.844 498 Q CB -1.140 27.557 28.738 -0.069 0.000 0.898 498 Q HN 0.742 nan 8.270 nan 0.000 0.426 499 E N 0.949 121.081 120.200 -0.114 0.000 2.118 499 E HA -0.166 4.099 4.350 -0.142 0.000 0.195 499 E C 1.929 178.465 176.600 -0.107 0.000 0.992 499 E CA 1.589 57.936 56.400 -0.088 0.000 0.804 499 E CB -0.764 28.906 29.700 -0.051 0.000 0.741 499 E HN 0.333 nan 8.360 nan 0.000 0.458 500 S N -0.133 115.494 115.700 -0.122 0.000 2.387 500 S HA -0.116 4.269 4.470 -0.142 0.000 0.226 500 S C 2.370 176.880 174.600 -0.151 0.000 1.026 500 S CA 1.622 59.764 58.200 -0.097 0.000 0.972 500 S CB -0.321 62.863 63.200 -0.028 0.000 0.814 500 S HN 0.545 nan 8.310 nan 0.000 0.477 501 S N 1.514 117.041 115.700 -0.288 0.000 2.406 501 S HA 0.097 4.482 4.470 -0.142 0.000 0.228 501 S C 1.708 176.202 174.600 -0.176 0.000 1.020 501 S CA 0.981 59.011 58.200 -0.284 0.000 0.965 501 S CB -0.420 62.482 63.200 -0.496 0.000 0.798 501 S HN 0.527 nan 8.310 nan 0.000 0.488 502 I N 1.302 121.777 120.570 -0.157 0.000 2.208 502 I HA -0.208 3.877 4.170 -0.142 0.000 0.245 502 I C 2.607 178.678 176.117 -0.076 0.000 1.097 502 I CA 1.040 62.279 61.300 -0.101 0.000 1.363 502 I CB -0.362 37.587 38.000 -0.085 0.000 1.051 502 I HN 0.258 nan 8.210 nan 0.000 0.413 503 S N -0.014 115.642 115.700 -0.073 0.000 2.371 503 S HA -0.216 4.169 4.470 -0.142 0.000 0.224 503 S C 1.644 176.217 174.600 -0.045 0.000 1.029 503 S CA 1.754 59.924 58.200 -0.051 0.000 0.978 503 S CB -0.188 62.986 63.200 -0.043 0.000 0.833 503 S HN 0.493 nan 8.310 nan 0.000 0.466 504 D N 0.619 120.986 120.400 -0.055 0.000 2.103 504 D HA -0.091 4.464 4.640 -0.142 0.000 0.199 504 D C 2.043 178.323 176.300 -0.035 0.000 0.978 504 D CA 1.052 55.029 54.000 -0.038 0.000 0.829 504 D CB -0.057 40.720 40.800 -0.038 0.000 0.981 504 D HN 0.125 nan 8.370 nan 0.000 0.464 505 E N 0.258 120.428 120.200 -0.050 0.000 2.049 505 E HA -0.162 4.103 4.350 -0.142 0.000 0.198 505 E C 2.458 179.040 176.600 -0.029 0.000 1.007 505 E CA 0.717 57.093 56.400 -0.040 0.000 0.809 505 E CB -0.783 28.886 29.700 -0.052 0.000 0.749 505 E HN 0.233 nan 8.360 nan 0.000 0.450 506 V N 1.393 121.287 119.914 -0.033 0.000 2.282 506 V HA -0.286 3.749 4.120 -0.142 0.000 0.249 506 V C 2.521 178.604 176.094 -0.019 0.000 1.057 506 V CA 2.294 64.579 62.300 -0.025 0.000 1.032 506 V CB -0.514 31.293 31.823 -0.027 0.000 0.645 506 V HN 0.244 nan 8.190 nan 0.000 0.447 507 E N 0.427 120.615 120.200 -0.019 0.000 2.110 507 E HA -0.211 4.054 4.350 -0.142 0.000 0.193 507 E C 2.154 178.748 176.600 -0.009 0.000 0.988 507 E CA 1.529 57.921 56.400 -0.013 0.000 0.804 507 E CB -0.258 29.435 29.700 -0.012 0.000 0.745 507 E HN 0.530 nan 8.360 nan 0.000 0.458 508 K N 0.066 120.461 120.400 -0.009 0.000 2.057 508 K HA -0.210 4.025 4.320 -0.142 0.000 0.207 508 K C 2.204 178.802 176.600 -0.004 0.000 1.049 508 K CA 1.507 57.792 56.287 -0.004 0.000 0.931 508 K CB -0.188 32.310 32.500 -0.003 0.000 0.714 508 K HN 0.136 nan 8.250 nan 0.000 0.440 509 E N 1.603 121.798 120.200 -0.008 0.000 2.038 509 E HA -0.182 4.083 4.350 -0.142 0.000 0.195 509 E C 1.917 178.514 176.600 -0.005 0.000 1.000 509 E CA 1.346 57.742 56.400 -0.007 0.000 0.803 509 E CB -0.273 29.422 29.700 -0.010 0.000 0.750 509 E HN 0.197 nan 8.360 nan 0.000 0.448 510 L N 0.149 121.368 121.223 -0.007 0.000 1.989 510 L HA -0.026 4.229 4.340 -0.142 0.000 0.211 510 L C 1.839 178.707 176.870 -0.004 0.000 1.071 510 L CA 0.867 55.704 54.840 -0.006 0.000 0.749 510 L CB -1.378 40.677 42.059 -0.007 0.000 0.890 510 L HN 0.216 nan 8.230 nan 0.000 0.431 511 G N 0.000 108.798 108.800 -0.003 0.000 5.446 511 G HA2 0.000 3.875 3.960 -0.142 0.000 0.244 511 G HA3 0.000 3.875 3.960 -0.142 0.000 0.244 511 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925