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 1svm_1_F DATA FIRST_RESID 265 DATA SEQUENCE TKQVSWKLVT EYAMETKCDD VLLLLGMYLE FQYSFEMCLK CIKKEQPSHY DATA SEQUENCE KYHEKHYANA AIFADSKNQK TICQQAVDTV LAKKRVDSLQ LTREQMLTNR DATA SEQUENCE FNDLLDRMDI MFGSTGSADI EEWMAGVAWL HCLLPKMDSV VYDFLKCMVY DATA SEQUENCE NIPKKRYWLF KGPIDSGKTT LAAALLELCG GKALNVNLPL DRLNFELGVA DATA SEQUENCE IDQFLVVFED VKGTGGESRD LPSGQGINNL DNLRDYLDGS VKVNLEKKHL DATA SEQUENCE NKRTQIFPPG IVTMNEYSVP KTLQARFVKQ IDFRPKDYLK HCLERSEFLL DATA SEQUENCE EKRIIQSGIA LLLMLIWYRP VAEFAQSIQS RIVEWKERLD KEFSLSVYQK DATA SEQUENCE MKFNVAMGIG VLD 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 265 T HA 0.000 nan 4.350 nan 0.000 0.228 265 T C 0.000 174.715 174.700 0.025 0.000 1.109 265 T CA 0.000 62.113 62.100 0.022 0.000 1.349 265 T CB 0.000 68.883 68.868 0.025 0.000 0.612 266 K N 0.522 120.939 120.400 0.028 0.000 2.373 266 K HA 0.336 4.656 4.320 0.000 0.000 0.202 266 K C 0.263 176.890 176.600 0.045 0.000 1.025 266 K CA -0.025 56.279 56.287 0.029 0.000 1.115 266 K CB 0.492 33.005 32.500 0.022 0.000 0.858 266 K HN 0.654 nan 8.250 nan 0.000 0.525 267 Q N 1.412 121.248 119.800 0.060 0.000 2.312 267 Q HA 0.276 4.616 4.340 0.000 0.000 0.263 267 Q C -0.332 175.747 176.000 0.131 0.000 0.995 267 Q CA -0.651 55.208 55.803 0.093 0.000 0.853 267 Q CB 1.845 30.633 28.738 0.084 0.000 1.300 267 Q HN 0.018 nan 8.270 nan 0.000 0.448 268 V N 1.247 121.271 119.914 0.184 0.000 2.811 268 V HA 0.310 4.430 4.120 0.000 0.000 0.302 268 V C 0.041 176.317 176.094 0.304 0.000 1.063 268 V CA -0.479 61.961 62.300 0.232 0.000 1.088 268 V CB 1.409 33.383 31.823 0.251 0.000 0.982 268 V HN 0.741 nan 8.190 nan 0.000 0.485 269 S N 3.717 119.574 115.700 0.262 0.000 2.410 269 S HA 0.298 4.768 4.470 0.000 0.000 0.304 269 S C 0.339 175.131 174.600 0.320 0.000 1.095 269 S CA -0.561 57.799 58.200 0.267 0.000 1.089 269 S CB 0.054 63.361 63.200 0.179 0.000 0.968 269 S HN 0.771 nan 8.310 nan 0.000 0.480 270 W N 4.234 125.561 121.300 0.044 0.000 2.388 270 W HA 0.077 4.737 4.660 0.000 0.000 0.294 270 W C 2.310 178.830 176.519 0.002 0.000 1.212 270 W CA 0.434 57.791 57.345 0.020 0.000 1.271 270 W CB -0.396 29.077 29.460 0.020 0.000 1.126 270 W HN 0.640 nan 8.180 nan 0.000 0.535 271 K N 0.291 120.849 120.400 0.263 0.000 2.063 271 K HA -0.193 4.127 4.320 0.000 0.000 0.208 271 K C 1.957 178.642 176.600 0.142 0.000 1.048 271 K CA 1.428 57.811 56.287 0.160 0.000 0.928 271 K CB -0.539 32.032 32.500 0.119 0.000 0.713 271 K HN 0.158 nan 8.250 nan 0.000 0.442 272 L N 0.239 121.561 121.223 0.166 0.000 2.056 272 L HA -0.183 4.158 4.340 0.000 0.000 0.207 272 L C 2.286 179.289 176.870 0.221 0.000 1.078 272 L CA 0.794 55.781 54.840 0.244 0.000 0.749 272 L CB -0.259 41.970 42.059 0.283 0.000 0.901 272 L HN 0.044 nan 8.230 nan 0.000 0.433 273 V N -0.736 119.152 119.914 -0.042 0.000 2.343 273 V HA -0.297 3.823 4.120 0.000 0.000 0.247 273 V C 2.522 178.523 176.094 -0.155 0.000 1.051 273 V CA 2.338 64.389 62.300 -0.414 0.000 1.036 273 V CB -0.814 30.613 31.823 -0.661 0.000 0.654 273 V HN 0.469 nan 8.190 nan 0.000 0.451 274 T N -0.552 113.976 114.554 -0.044 0.000 2.746 274 T HA -0.247 4.104 4.350 0.000 0.000 0.267 274 T C 1.892 176.601 174.700 0.014 0.000 1.039 274 T CA 1.840 63.934 62.100 -0.009 0.000 1.142 274 T CB -0.227 68.668 68.868 0.044 0.000 0.866 274 T HN 0.670 nan 8.240 nan 0.000 0.444 275 E N -0.253 119.997 120.200 0.083 0.000 2.085 275 E HA -0.209 4.141 4.350 0.000 0.000 0.194 275 E C 2.028 178.690 176.600 0.103 0.000 0.994 275 E CA 1.120 57.591 56.400 0.119 0.000 0.801 275 E CB -0.238 29.581 29.700 0.199 0.000 0.743 275 E HN 0.635 nan 8.360 nan 0.000 0.453 276 Y N 0.714 120.999 120.300 -0.025 0.000 2.145 276 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 276 Y C 2.057 177.821 175.900 -0.226 0.000 1.145 276 Y CA 1.703 59.680 58.100 -0.205 0.000 1.148 276 Y CB -0.674 37.564 38.460 -0.371 0.000 0.981 276 Y HN 0.124 nan 8.280 nan 0.000 0.507 277 A N -0.008 122.634 122.820 -0.297 0.000 1.933 277 A HA -0.218 4.102 4.320 0.000 0.000 0.218 277 A C 2.266 179.685 177.584 -0.274 0.000 1.175 277 A CA 2.031 53.867 52.037 -0.336 0.000 0.628 277 A CB -0.844 18.055 19.000 -0.169 0.000 0.814 277 A HN 0.573 nan 8.150 nan 0.000 0.444 278 M N -0.120 119.379 119.600 -0.167 0.000 2.132 278 M HA -0.090 4.390 4.480 0.000 0.000 0.263 278 M C 1.770 177.996 176.300 -0.122 0.000 1.065 278 M CA 1.764 56.999 55.300 -0.107 0.000 1.122 278 M CB -0.404 32.172 32.600 -0.041 0.000 1.365 278 M HN 0.516 nan 8.290 nan 0.000 0.411 279 E N -1.424 118.688 120.200 -0.147 0.000 2.268 279 E HA -0.117 4.233 4.350 0.000 0.000 0.195 279 E C 1.262 177.746 176.600 -0.193 0.000 0.995 279 E CA 1.519 57.861 56.400 -0.097 0.000 0.836 279 E CB -0.080 29.645 29.700 0.043 0.000 0.763 279 E HN 0.661 nan 8.360 nan 0.000 0.491 280 T N -1.970 112.343 114.554 -0.402 0.000 3.054 280 T HA 0.120 4.470 4.350 0.000 0.000 0.255 280 T C 0.474 175.029 174.700 -0.243 0.000 1.035 280 T CA -0.434 61.435 62.100 -0.385 0.000 0.941 280 T CB 0.286 68.745 68.868 -0.682 0.000 1.026 280 T HN -0.145 nan 8.240 nan 0.000 0.533 281 K N 0.101 120.385 120.400 -0.195 0.000 3.077 281 K HA -0.161 4.160 4.320 0.000 0.000 0.264 281 K C -0.021 176.499 176.600 -0.133 0.000 1.008 281 K CA 0.345 56.555 56.287 -0.129 0.000 0.740 281 K CB -2.700 29.749 32.500 -0.085 0.000 1.273 281 K HN 0.646 nan 8.250 nan 0.000 0.477 282 C N 2.745 121.937 119.300 -0.180 0.000 2.349 282 C HA 0.228 4.688 4.460 0.000 0.000 0.348 282 C C 1.079 176.008 174.990 -0.103 0.000 1.223 282 C CA -0.189 58.741 59.018 -0.148 0.000 1.746 282 C CB -0.193 27.430 27.740 -0.196 0.000 2.360 282 C HN 0.508 nan 8.230 nan 0.000 0.533 283 D N 3.037 123.394 120.400 -0.071 0.000 2.538 283 D HA 0.110 4.750 4.640 0.000 0.000 0.231 283 D C -0.308 175.969 176.300 -0.039 0.000 1.229 283 D CA 0.021 53.990 54.000 -0.051 0.000 0.828 283 D CB -0.091 40.684 40.800 -0.040 0.000 1.035 283 D HN 0.566 nan 8.370 nan 0.000 0.495 284 D N 0.857 121.232 120.400 -0.042 0.000 2.453 284 D HA 0.109 4.749 4.640 0.000 0.000 0.238 284 D C 1.366 177.648 176.300 -0.031 0.000 1.088 284 D CA -0.665 53.317 54.000 -0.030 0.000 0.854 284 D CB 2.166 42.950 40.800 -0.026 0.000 1.076 284 D HN -0.233 nan 8.370 nan 0.000 0.533 285 V N 4.421 124.320 119.914 -0.026 0.000 2.332 285 V HA -0.245 3.876 4.120 0.000 0.000 0.248 285 V C 2.549 178.634 176.094 -0.016 0.000 1.055 285 V CA 1.409 63.694 62.300 -0.025 0.000 1.038 285 V CB -0.441 31.369 31.823 -0.021 0.000 0.651 285 V HN 0.620 nan 8.190 nan 0.000 0.450 286 L N -0.968 120.248 121.223 -0.011 0.000 2.056 286 L HA -0.171 4.170 4.340 0.000 0.000 0.207 286 L C 2.445 179.312 176.870 -0.005 0.000 1.078 286 L CA 1.249 56.087 54.840 -0.004 0.000 0.749 286 L CB -0.527 41.530 42.059 -0.003 0.000 0.901 286 L HN 0.352 nan 8.230 nan 0.000 0.433 287 L N -0.205 121.012 121.223 -0.011 0.000 2.046 287 L HA -0.216 4.124 4.340 0.000 0.000 0.208 287 L C 2.315 179.180 176.870 -0.009 0.000 1.077 287 L CA 1.618 56.451 54.840 -0.012 0.000 0.747 287 L CB -0.550 41.499 42.059 -0.017 0.000 0.896 287 L HN 0.123 nan 8.230 nan 0.000 0.432 288 L N -0.897 120.318 121.223 -0.014 0.000 2.012 288 L HA -0.180 4.160 4.340 0.000 0.000 0.210 288 L C 2.349 179.209 176.870 -0.017 0.000 1.073 288 L CA 1.986 56.825 54.840 -0.002 0.000 0.748 288 L CB -0.932 41.100 42.059 -0.045 0.000 0.891 288 L HN 0.412 nan 8.230 nan 0.000 0.431 289 L N -0.092 121.127 121.223 -0.006 0.000 2.012 289 L HA -0.053 4.288 4.340 0.000 0.000 0.210 289 L C 2.346 179.233 176.870 0.028 0.000 1.073 289 L CA 2.255 57.123 54.840 0.045 0.000 0.748 289 L CB -1.527 40.574 42.059 0.070 0.000 0.891 289 L HN 0.316 nan 8.230 nan 0.000 0.431 290 G N -0.876 107.924 108.800 0.001 0.000 2.418 290 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 290 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 290 G C 1.479 176.323 174.900 -0.092 0.000 1.158 290 G CA 1.049 46.137 45.100 -0.021 0.000 0.771 290 G HN 0.321 nan 8.290 nan 0.000 0.545 291 M N -0.741 118.790 119.600 -0.114 0.000 2.132 291 M HA 0.057 4.537 4.480 0.000 0.000 0.263 291 M C 2.321 178.210 176.300 -0.685 0.000 1.065 291 M CA 0.792 55.936 55.300 -0.260 0.000 1.122 291 M CB -1.099 31.474 32.600 -0.044 0.000 1.365 291 M HN 0.324 nan 8.290 nan 0.000 0.411 292 Y N 0.781 120.684 120.300 -0.661 0.000 2.293 292 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 292 Y C 2.189 177.751 175.900 -0.563 0.000 1.137 292 Y CA 1.241 58.838 58.100 -0.838 0.000 1.202 292 Y CB -0.323 37.663 38.460 -0.791 0.000 0.990 292 Y HN 0.099 nan 8.280 nan 0.000 0.537 293 L N -0.300 120.801 121.223 -0.204 0.000 2.275 293 L HA -0.196 4.144 4.340 0.000 0.000 0.215 293 L C 1.954 178.716 176.870 -0.180 0.000 1.119 293 L CA 1.219 56.014 54.840 -0.074 0.000 0.790 293 L CB -0.359 41.727 42.059 0.044 0.000 0.919 293 L HN 0.282 nan 8.230 nan 0.000 0.443 294 E N -0.394 119.629 120.200 -0.296 0.000 2.274 294 E HA -0.145 4.205 4.350 0.000 0.000 0.194 294 E C 1.703 178.234 176.600 -0.114 0.000 0.996 294 E CA 0.775 57.096 56.400 -0.131 0.000 0.840 294 E CB 0.043 29.646 29.700 -0.161 0.000 0.772 294 E HN 0.417 nan 8.360 nan 0.000 0.491 295 F N 1.596 121.359 119.950 -0.312 0.000 2.748 295 F HA -0.030 4.497 4.527 0.000 0.000 0.299 295 F C 2.365 178.157 175.800 -0.013 0.000 1.154 295 F CA 0.506 58.291 58.000 -0.357 0.000 1.446 295 F CB -0.635 38.051 39.000 -0.523 0.000 1.112 295 F HN 0.077 nan 8.300 nan 0.000 0.584 296 Q N -0.542 119.256 119.800 -0.003 0.000 2.291 296 Q HA -0.144 4.196 4.340 0.000 0.000 0.205 296 Q C -0.177 175.868 176.000 0.076 0.000 0.970 296 Q CA 0.979 56.748 55.803 -0.056 0.000 0.876 296 Q CB -0.558 28.007 28.738 -0.288 0.000 0.935 296 Q HN 0.285 nan 8.270 nan 0.000 0.455 297 Y N 2.366 122.899 120.300 0.389 0.000 2.300 297 Y HA 0.168 4.718 4.550 0.000 0.000 0.328 297 Y C 0.767 176.907 175.900 0.401 0.000 1.270 297 Y CA -0.980 57.338 58.100 0.363 0.000 1.352 297 Y CB 0.827 39.429 38.460 0.235 0.000 1.286 297 Y HN 0.080 nan 8.280 nan 0.000 0.536 298 S N 1.634 117.528 115.700 0.322 0.000 2.563 298 S HA -0.133 4.338 4.470 0.000 0.000 0.294 298 S C 0.599 175.074 174.600 -0.210 0.000 1.279 298 S CA -0.472 57.627 58.200 -0.169 0.000 1.069 298 S CB -0.102 63.071 63.200 -0.045 0.000 0.828 298 S HN 0.691 nan 8.310 nan 0.000 0.497 299 F N 3.088 122.553 119.950 -0.808 0.000 2.293 299 F HA 0.059 4.586 4.527 0.000 0.000 0.297 299 F C 1.915 177.481 175.800 -0.391 0.000 1.089 299 F CA 0.992 58.496 58.000 -0.827 0.000 1.377 299 F CB -0.474 37.988 39.000 -0.897 0.000 1.051 299 F HN 0.667 nan 8.300 nan 0.000 0.511 300 E N 1.114 121.028 120.200 -0.476 0.000 2.063 300 E HA -0.294 4.056 4.350 0.000 0.000 0.221 300 E C 1.502 177.861 176.600 -0.402 0.000 1.052 300 E CA 2.401 58.555 56.400 -0.411 0.000 0.891 300 E CB -0.895 28.682 29.700 -0.205 0.000 0.792 300 E HN 0.474 nan 8.360 nan 0.000 0.482 301 M N 0.123 119.578 119.600 -0.242 0.000 2.866 301 M HA 0.173 4.653 4.480 0.000 0.000 0.319 301 M C -0.056 176.176 176.300 -0.113 0.000 1.244 301 M CA -0.289 54.909 55.300 -0.169 0.000 0.974 301 M CB 0.758 33.298 32.600 -0.100 0.000 1.291 301 M HN -0.039 nan 8.290 nan 0.000 0.513 302 C N 1.968 121.192 119.300 -0.127 0.000 2.624 302 C HA 0.120 4.581 4.460 0.000 0.000 0.397 302 C C 1.932 176.947 174.990 0.042 0.000 1.331 302 C CA -0.487 58.564 59.018 0.056 0.000 1.716 302 C CB -0.383 27.531 27.740 0.289 0.000 2.452 302 C HN 0.683 nan 8.230 nan 0.000 0.586 303 L N 5.258 126.502 121.223 0.035 0.000 2.093 303 L HA -0.065 4.275 4.340 0.000 0.000 0.208 303 L C 2.559 179.456 176.870 0.045 0.000 1.085 303 L CA 1.821 56.669 54.840 0.012 0.000 0.755 303 L CB -0.995 41.057 42.059 -0.011 0.000 0.904 303 L HN 0.789 nan 8.230 nan 0.000 0.435 304 K N -0.902 119.540 120.400 0.070 0.000 2.103 304 K HA -0.188 4.132 4.320 0.000 0.000 0.207 304 K C 2.219 178.968 176.600 0.248 0.000 1.048 304 K CA 1.643 57.964 56.287 0.057 0.000 0.930 304 K CB -0.165 32.185 32.500 -0.250 0.000 0.716 304 K HN 0.347 nan 8.250 nan 0.000 0.444 305 C N 0.148 119.672 119.300 0.375 0.000 2.486 305 C HA -0.019 4.442 4.460 0.000 0.000 0.279 305 C C 2.512 177.565 174.990 0.105 0.000 1.302 305 C CA -0.100 59.154 59.018 0.394 0.000 1.720 305 C CB -0.480 27.544 27.740 0.473 0.000 2.030 305 C HN 0.456 nan 8.230 nan 0.000 0.490 306 I N 1.447 122.034 120.570 0.028 0.000 2.394 306 I HA -0.118 4.052 4.170 0.000 0.000 0.251 306 I C 2.031 178.112 176.117 -0.061 0.000 1.136 306 I CA 1.733 63.005 61.300 -0.047 0.000 1.425 306 I CB -0.387 37.575 38.000 -0.063 0.000 1.079 306 I HN 0.223 nan 8.210 nan 0.000 0.425 307 K N 0.691 121.073 120.400 -0.030 0.000 2.459 307 K HA 0.036 4.356 4.320 0.000 0.000 0.193 307 K C 0.022 176.583 176.600 -0.064 0.000 1.030 307 K CA -0.025 56.241 56.287 -0.035 0.000 1.026 307 K CB 0.156 32.653 32.500 -0.004 0.000 0.809 307 K HN 0.027 nan 8.250 nan 0.000 0.504 308 K N 1.264 121.576 120.400 -0.147 0.000 3.311 308 K HA -0.240 4.080 4.320 0.000 0.000 0.270 308 K C 0.417 177.036 176.600 0.031 0.000 0.927 308 K CA 1.274 57.317 56.287 -0.408 0.000 0.706 308 K CB -1.780 30.367 32.500 -0.587 0.000 1.418 308 K HN 0.674 nan 8.250 nan 0.000 0.459 309 E N -0.431 119.891 120.200 0.204 0.000 2.060 309 E HA -0.080 4.270 4.350 0.000 0.000 0.189 309 E C 0.106 176.876 176.600 0.283 0.000 0.974 309 E CA 0.436 56.954 56.400 0.196 0.000 0.808 309 E CB 0.115 29.882 29.700 0.112 0.000 0.768 309 E HN 0.273 nan 8.360 nan 0.000 0.453 310 Q N 0.408 120.441 119.800 0.387 0.000 2.290 310 Q HA 0.238 4.578 4.340 0.000 0.000 0.269 310 Q C -2.248 173.788 176.000 0.060 0.000 1.016 310 Q CA -2.204 53.747 55.803 0.247 0.000 0.754 310 Q CB 1.979 30.824 28.738 0.178 0.000 1.247 310 Q HN -0.045 nan 8.270 nan 0.000 0.451 311 P HA -0.205 nan 4.420 nan 0.000 0.215 311 P C 1.341 178.517 177.300 -0.208 0.000 1.153 311 P CA 1.693 64.375 63.100 -0.695 0.000 0.853 311 P CB 0.271 31.831 31.700 -0.234 0.000 0.788 312 S N -2.278 113.457 115.700 0.059 0.000 2.465 312 S HA -0.235 4.235 4.470 0.000 0.000 0.241 312 S C 1.846 176.727 174.600 0.469 0.000 1.000 312 S CA 1.496 59.830 58.200 0.224 0.000 0.964 312 S CB -1.191 62.073 63.200 0.107 0.000 0.763 312 S HN 0.309 nan 8.310 nan 0.000 0.512 313 H N 0.889 120.129 119.070 0.283 0.000 2.332 313 H HA 0.122 4.678 4.556 0.000 0.000 0.316 313 H C 1.952 177.544 175.328 0.440 0.000 1.069 313 H CA 0.803 57.127 56.048 0.460 0.000 1.484 313 H CB -0.664 29.294 29.762 0.327 0.000 1.496 313 H HN 0.419 nan 8.280 nan 0.000 0.623 314 Y N 0.817 121.375 120.300 0.429 0.000 2.384 314 Y HA 0.041 4.591 4.550 0.000 0.000 0.289 314 Y C 1.501 177.458 175.900 0.095 0.000 1.152 314 Y CA 0.925 59.201 58.100 0.293 0.000 1.258 314 Y CB -0.483 38.169 38.460 0.320 0.000 0.979 314 Y HN 0.077 nan 8.280 nan 0.000 0.549 315 K N -0.931 119.400 120.400 -0.116 0.000 2.459 315 K HA 0.036 4.356 4.320 0.000 0.000 0.193 315 K C 0.088 176.312 176.600 -0.626 0.000 1.030 315 K CA 0.819 56.908 56.287 -0.330 0.000 1.026 315 K CB -0.054 32.112 32.500 -0.557 0.000 0.809 315 K HN 0.467 nan 8.250 nan 0.000 0.504 316 Y N -2.412 117.804 120.300 -0.140 0.000 2.425 316 Y HA 0.100 4.651 4.550 0.000 0.000 0.261 316 Y C 1.840 177.308 175.900 -0.721 0.000 1.084 316 Y CA -0.531 57.408 58.100 -0.268 0.000 1.248 316 Y CB -0.224 38.202 38.460 -0.057 0.000 1.270 316 Y HN 0.133 nan 8.280 nan 0.000 0.524 317 H N 1.273 119.836 119.070 -0.846 0.000 2.289 317 H HA -0.266 4.290 4.556 0.000 0.000 0.294 317 H C 2.205 177.114 175.328 -0.699 0.000 1.095 317 H CA 2.033 57.511 56.048 -0.949 0.000 1.256 317 H CB 0.254 29.803 29.762 -0.355 0.000 1.359 317 H HN 0.490 nan 8.280 nan 0.000 0.487 318 E N 0.515 120.165 120.200 -0.917 0.000 2.038 318 E HA -0.229 4.121 4.350 0.000 0.000 0.195 318 E C 2.410 178.691 176.600 -0.532 0.000 1.000 318 E CA 1.377 57.056 56.400 -1.202 0.000 0.803 318 E CB -0.066 28.650 29.700 -1.641 0.000 0.750 318 E HN 0.378 nan 8.360 nan 0.000 0.448 319 K N -0.475 119.658 120.400 -0.445 0.000 2.097 319 K HA -0.169 4.151 4.320 0.000 0.000 0.206 319 K C 1.739 178.094 176.600 -0.408 0.000 1.049 319 K CA 1.419 57.487 56.287 -0.366 0.000 0.933 319 K CB -0.076 32.214 32.500 -0.350 0.000 0.717 319 K HN 0.361 nan 8.250 nan 0.000 0.442 320 H N -1.301 117.591 119.070 -0.297 0.000 2.539 320 H HA -0.053 4.503 4.556 0.000 0.000 0.269 320 H C 1.371 176.594 175.328 -0.174 0.000 0.980 320 H CA 0.261 56.149 56.048 -0.266 0.000 1.152 320 H CB 0.185 29.636 29.762 -0.519 0.000 1.407 320 H HN 0.278 nan 8.280 nan 0.000 0.564 321 Y N 2.397 122.620 120.300 -0.129 0.000 2.069 321 Y HA -0.324 4.226 4.550 0.000 0.000 0.278 321 Y C 2.526 178.440 175.900 0.024 0.000 1.175 321 Y CA 1.697 59.804 58.100 0.013 0.000 1.134 321 Y CB -0.582 37.880 38.460 0.004 0.000 0.965 321 Y HN 0.137 nan 8.280 nan 0.000 0.498 322 A N 0.232 122.901 122.820 -0.251 0.000 1.865 322 A HA -0.293 4.027 4.320 0.000 0.000 0.217 322 A C 2.225 179.723 177.584 -0.144 0.000 1.191 322 A CA 2.180 54.035 52.037 -0.303 0.000 0.623 322 A CB -1.243 17.679 19.000 -0.131 0.000 0.826 322 A HN 0.633 nan 8.150 nan 0.000 0.444 323 N N -0.073 118.622 118.700 -0.009 0.000 2.166 323 N HA -0.050 4.690 4.740 0.000 0.000 0.186 323 N C 1.690 177.325 175.510 0.207 0.000 1.019 323 N CA 1.765 54.895 53.050 0.133 0.000 0.856 323 N CB -0.349 38.289 38.487 0.253 0.000 0.993 323 N HN 0.371 nan 8.380 nan 0.000 0.426 324 A N 0.143 123.028 122.820 0.109 0.000 1.972 324 A HA 0.079 4.399 4.320 0.000 0.000 0.219 324 A C 2.287 179.932 177.584 0.101 0.000 1.169 324 A CA 1.689 53.777 52.037 0.085 0.000 0.635 324 A CB -1.062 17.829 19.000 -0.182 0.000 0.810 324 A HN 0.410 nan 8.150 nan 0.000 0.446 325 A N -0.022 122.770 122.820 -0.047 0.000 1.933 325 A HA -0.064 4.256 4.320 0.000 0.000 0.218 325 A C 2.070 179.651 177.584 -0.006 0.000 1.175 325 A CA 1.537 53.522 52.037 -0.088 0.000 0.628 325 A CB -0.526 18.315 19.000 -0.265 0.000 0.814 325 A HN 0.519 nan 8.150 nan 0.000 0.444 326 I N -2.282 118.311 120.570 0.039 0.000 2.406 326 I HA -0.119 4.051 4.170 0.000 0.000 0.249 326 I C 2.287 178.469 176.117 0.109 0.000 1.122 326 I CA 1.001 62.339 61.300 0.063 0.000 1.431 326 I CB -0.331 37.715 38.000 0.078 0.000 1.087 326 I HN 0.405 nan 8.210 nan 0.000 0.424 327 F N 2.328 122.300 119.950 0.037 0.000 2.161 327 F HA -0.225 4.302 4.527 0.000 0.000 0.300 327 F C 2.469 178.269 175.800 0.000 0.000 1.089 327 F CA 1.382 59.405 58.000 0.038 0.000 1.282 327 F CB -0.171 38.920 39.000 0.151 0.000 1.010 327 F HN 0.002 nan 8.300 nan 0.000 0.485 328 A N -0.608 122.277 122.820 0.109 0.000 2.070 328 A HA -0.179 4.142 4.320 0.000 0.000 0.220 328 A C 1.702 179.229 177.584 -0.095 0.000 1.159 328 A CA 1.937 53.965 52.037 -0.014 0.000 0.656 328 A CB -0.683 18.312 19.000 -0.008 0.000 0.800 328 A HN 0.481 nan 8.150 nan 0.000 0.453 329 D N -0.814 119.536 120.400 -0.083 0.000 2.369 329 D HA 0.105 4.745 4.640 0.000 0.000 0.211 329 D C 0.651 176.885 176.300 -0.110 0.000 1.077 329 D CA 0.257 54.212 54.000 -0.076 0.000 0.842 329 D CB 0.210 40.990 40.800 -0.035 0.000 0.947 329 D HN 0.325 nan 8.370 nan 0.000 0.509 330 S N 0.390 115.973 115.700 -0.194 0.000 2.593 330 S HA 0.092 4.562 4.470 0.000 0.000 0.269 330 S C 1.030 175.504 174.600 -0.210 0.000 1.334 330 S CA -0.111 57.964 58.200 -0.209 0.000 1.015 330 S CB 1.065 64.067 63.200 -0.330 0.000 0.912 330 S HN -0.049 nan 8.310 nan 0.000 0.541 331 K N 1.875 122.193 120.400 -0.136 0.000 2.358 331 K HA 0.252 4.572 4.320 0.000 0.000 0.200 331 K C -0.012 176.522 176.600 -0.109 0.000 1.030 331 K CA -0.095 56.128 56.287 -0.106 0.000 1.097 331 K CB 0.205 32.675 32.500 -0.051 0.000 0.862 331 K HN 0.437 nan 8.250 nan 0.000 0.534 332 N N 1.314 119.922 118.700 -0.153 0.000 2.497 332 N HA 0.074 4.814 4.740 0.000 0.000 0.284 332 N C 0.401 175.745 175.510 -0.276 0.000 1.459 332 N CA 0.048 53.014 53.050 -0.140 0.000 0.899 332 N CB 0.964 39.438 38.487 -0.021 0.000 1.316 332 N HN 0.193 nan 8.380 nan 0.000 0.500 333 Q N 1.041 120.622 119.800 -0.364 0.000 2.045 333 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 333 Q C 1.907 177.815 176.000 -0.152 0.000 0.991 333 Q CA 1.619 57.147 55.803 -0.458 0.000 0.851 333 Q CB 0.068 28.489 28.738 -0.527 0.000 0.911 333 Q HN 0.281 nan 8.270 nan 0.000 0.418 334 K N -0.096 120.236 120.400 -0.114 0.000 2.097 334 K HA -0.124 4.197 4.320 0.000 0.000 0.206 334 K C 1.991 178.536 176.600 -0.093 0.000 1.049 334 K CA 1.545 57.794 56.287 -0.064 0.000 0.933 334 K CB 0.070 32.544 32.500 -0.044 0.000 0.717 334 K HN 0.157 nan 8.250 nan 0.000 0.442 335 T N 1.514 115.993 114.554 -0.124 0.000 2.746 335 T HA -0.098 4.252 4.350 0.000 0.000 0.267 335 T C 1.819 176.344 174.700 -0.292 0.000 1.039 335 T CA 1.329 63.362 62.100 -0.111 0.000 1.142 335 T CB -0.116 68.742 68.868 -0.018 0.000 0.866 335 T HN 0.184 nan 8.240 nan 0.000 0.444 336 I N 0.731 120.943 120.570 -0.598 0.000 2.179 336 I HA -0.187 3.983 4.170 0.000 0.000 0.242 336 I C 2.577 178.466 176.117 -0.381 0.000 1.088 336 I CA 0.898 61.637 61.300 -0.935 0.000 1.357 336 I CB -0.412 37.058 38.000 -0.883 0.000 1.051 336 I HN 0.317 nan 8.210 nan 0.000 0.409 337 C N -0.093 119.085 119.300 -0.203 0.000 2.435 337 C HA -0.121 4.339 4.460 0.000 0.000 0.279 337 C C 2.811 177.746 174.990 -0.090 0.000 1.321 337 C CA 0.447 59.384 59.018 -0.134 0.000 1.752 337 C CB -0.923 26.779 27.740 -0.063 0.000 1.959 337 C HN 0.514 nan 8.230 nan 0.000 0.500 338 Q N 0.554 120.313 119.800 -0.069 0.000 2.079 338 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 338 Q C 2.201 178.204 176.000 0.004 0.000 0.974 338 Q CA 1.536 57.325 55.803 -0.024 0.000 0.840 338 Q CB -0.529 28.206 28.738 -0.005 0.000 0.898 338 Q HN 0.794 nan 8.270 nan 0.000 0.430 339 Q N -0.384 119.436 119.800 0.033 0.000 2.119 339 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 339 Q C 1.845 177.877 176.000 0.054 0.000 0.972 339 Q CA 1.371 57.235 55.803 0.102 0.000 0.847 339 Q CB -0.029 28.873 28.738 0.274 0.000 0.903 339 Q HN 0.326 nan 8.270 nan 0.000 0.433 340 A N -0.097 122.723 122.820 0.000 0.000 1.873 340 A HA -0.124 4.197 4.320 0.000 0.000 0.215 340 A C 2.208 179.770 177.584 -0.035 0.000 1.186 340 A CA 1.506 53.526 52.037 -0.029 0.000 0.616 340 A CB -0.806 18.137 19.000 -0.096 0.000 0.823 340 A HN 0.298 nan 8.150 nan 0.000 0.442 341 V N 0.742 120.631 119.914 -0.041 0.000 2.407 341 V HA -0.237 3.883 4.120 0.000 0.000 0.248 341 V C 2.111 178.193 176.094 -0.021 0.000 1.055 341 V CA 2.278 64.555 62.300 -0.039 0.000 1.049 341 V CB -0.819 30.982 31.823 -0.036 0.000 0.662 341 V HN 0.493 nan 8.190 nan 0.000 0.455 342 D N -0.154 120.244 120.400 -0.004 0.000 2.144 342 D HA -0.134 4.507 4.640 0.000 0.000 0.199 342 D C 2.281 178.583 176.300 0.003 0.000 0.984 342 D CA 1.772 55.775 54.000 0.005 0.000 0.834 342 D CB -0.329 40.484 40.800 0.021 0.000 0.955 342 D HN 0.396 nan 8.370 nan 0.000 0.465 343 T N 0.396 114.953 114.554 0.006 0.000 2.746 343 T HA -0.085 4.266 4.350 0.000 0.000 0.267 343 T C 2.241 176.935 174.700 -0.010 0.000 1.039 343 T CA 0.641 62.744 62.100 0.004 0.000 1.142 343 T CB -0.226 68.649 68.868 0.011 0.000 0.866 343 T HN -0.016 nan 8.240 nan 0.000 0.444 344 V N 1.505 121.405 119.914 -0.024 0.000 2.343 344 V HA -0.095 4.025 4.120 0.000 0.000 0.247 344 V C 2.457 178.535 176.094 -0.026 0.000 1.051 344 V CA 1.424 63.703 62.300 -0.035 0.000 1.036 344 V CB -0.644 31.146 31.823 -0.054 0.000 0.654 344 V HN 0.445 nan 8.190 nan 0.000 0.451 345 L N 0.006 121.217 121.223 -0.020 0.000 2.093 345 L HA -0.118 4.222 4.340 0.000 0.000 0.208 345 L C 2.711 179.575 176.870 -0.011 0.000 1.085 345 L CA 1.376 56.206 54.840 -0.016 0.000 0.755 345 L CB -0.787 41.264 42.059 -0.012 0.000 0.904 345 L HN 0.357 nan 8.230 nan 0.000 0.435 346 A N 0.408 123.223 122.820 -0.008 0.000 1.902 346 A HA -0.248 4.072 4.320 0.000 0.000 0.217 346 A C 2.313 179.892 177.584 -0.007 0.000 1.181 346 A CA 1.975 54.009 52.037 -0.005 0.000 0.623 346 A CB -0.384 18.616 19.000 -0.000 0.000 0.818 346 A HN 0.240 nan 8.150 nan 0.000 0.443 347 K N 0.425 120.819 120.400 -0.010 0.000 2.057 347 K HA -0.175 4.145 4.320 0.000 0.000 0.207 347 K C 1.932 178.524 176.600 -0.013 0.000 1.049 347 K CA 2.117 58.397 56.287 -0.011 0.000 0.931 347 K CB -0.261 32.231 32.500 -0.014 0.000 0.714 347 K HN 0.273 nan 8.250 nan 0.000 0.440 348 K N 0.505 120.896 120.400 -0.015 0.000 2.057 348 K HA -0.121 4.199 4.320 0.000 0.000 0.207 348 K C 2.138 178.731 176.600 -0.012 0.000 1.049 348 K CA 1.472 57.750 56.287 -0.015 0.000 0.931 348 K CB -0.333 32.157 32.500 -0.017 0.000 0.714 348 K HN 0.087 nan 8.250 nan 0.000 0.440 349 R N 0.179 120.672 120.500 -0.012 0.000 2.075 349 R HA -0.005 4.335 4.340 0.000 0.000 0.232 349 R C 1.977 178.270 176.300 -0.011 0.000 1.126 349 R CA 1.685 57.778 56.100 -0.011 0.000 0.963 349 R CB -0.899 29.395 30.300 -0.010 0.000 0.858 349 R HN 0.111 nan 8.270 nan 0.000 0.435 350 V N 1.383 121.292 119.914 -0.010 0.000 2.287 350 V HA -0.256 3.865 4.120 0.000 0.000 0.248 350 V C 1.698 177.786 176.094 -0.011 0.000 1.053 350 V CA 2.341 64.635 62.300 -0.009 0.000 1.027 350 V CB -0.602 31.216 31.823 -0.008 0.000 0.646 350 V HN 0.338 nan 8.190 nan 0.000 0.447 351 D N 0.057 120.451 120.400 -0.011 0.000 2.123 351 D HA -0.130 4.510 4.640 0.000 0.000 0.196 351 D C 2.430 178.725 176.300 -0.007 0.000 0.992 351 D CA 1.692 55.686 54.000 -0.011 0.000 0.833 351 D CB -0.324 40.469 40.800 -0.012 0.000 0.954 351 D HN 0.382 nan 8.370 nan 0.000 0.455 352 S N -0.022 115.674 115.700 -0.006 0.000 2.399 352 S HA -0.062 4.408 4.470 0.000 0.000 0.231 352 S C 1.763 176.354 174.600 -0.014 0.000 1.022 352 S CA 0.518 58.715 58.200 -0.006 0.000 0.983 352 S CB 0.106 63.299 63.200 -0.012 0.000 0.803 352 S HN 0.224 nan 8.310 nan 0.000 0.480 353 L N 0.589 121.803 121.223 -0.016 0.000 2.416 353 L HA 0.210 4.550 4.340 0.000 0.000 0.216 353 L C 1.746 178.605 176.870 -0.018 0.000 1.098 353 L CA 1.164 55.993 54.840 -0.018 0.000 0.840 353 L CB -0.799 41.251 42.059 -0.016 0.000 0.981 353 L HN 0.380 nan 8.230 nan 0.000 0.462 354 Q N -1.016 118.774 119.800 -0.016 0.000 2.245 354 Q HA 0.268 4.609 4.340 0.000 0.000 0.236 354 Q C 0.224 176.213 176.000 -0.018 0.000 0.842 354 Q CA -0.108 55.685 55.803 -0.016 0.000 0.945 354 Q CB 1.408 30.138 28.738 -0.013 0.000 1.122 354 Q HN 0.316 nan 8.270 nan 0.000 0.506 355 L N 1.697 122.910 121.223 -0.017 0.000 2.379 355 L HA 0.317 4.657 4.340 0.000 0.000 0.269 355 L C 0.717 177.573 176.870 -0.023 0.000 1.084 355 L CA -0.697 54.131 54.840 -0.020 0.000 0.802 355 L CB 1.205 43.253 42.059 -0.019 0.000 1.175 355 L HN 0.064 nan 8.230 nan 0.000 0.448 356 T N -1.862 112.672 114.554 -0.033 0.000 2.868 356 T HA 0.185 4.535 4.350 0.000 0.000 0.292 356 T C 1.149 175.833 174.700 -0.027 0.000 1.028 356 T CA -0.571 61.502 62.100 -0.045 0.000 1.059 356 T CB 0.979 69.810 68.868 -0.062 0.000 0.991 356 T HN 0.518 nan 8.240 nan 0.000 0.531 357 R N 0.388 120.874 120.500 -0.023 0.000 2.120 357 R HA -0.111 4.229 4.340 0.000 0.000 0.234 357 R C 2.378 178.705 176.300 0.046 0.000 1.123 357 R CA 1.662 57.809 56.100 0.078 0.000 0.975 357 R CB -0.311 30.005 30.300 0.027 0.000 0.866 357 R HN 0.918 nan 8.270 nan 0.000 0.446 358 E N 1.193 121.358 120.200 -0.057 0.000 2.072 358 E HA -0.213 4.137 4.350 0.000 0.000 0.191 358 E C 1.804 178.324 176.600 -0.132 0.000 0.985 358 E CA 1.092 57.427 56.400 -0.108 0.000 0.801 358 E CB 0.128 29.765 29.700 -0.105 0.000 0.750 358 E HN 0.376 nan 8.360 nan 0.000 0.452 359 Q N -0.127 119.619 119.800 -0.091 0.000 2.124 359 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 359 Q C 2.299 178.228 176.000 -0.118 0.000 0.977 359 Q CA 1.703 57.454 55.803 -0.086 0.000 0.850 359 Q CB -0.143 28.563 28.738 -0.053 0.000 0.901 359 Q HN 0.413 nan 8.270 nan 0.000 0.429 360 M N 0.270 119.802 119.600 -0.114 0.000 2.065 360 M HA -0.199 4.281 4.480 0.000 0.000 0.259 360 M C 2.239 178.325 176.300 -0.357 0.000 1.069 360 M CA 1.433 56.635 55.300 -0.164 0.000 1.110 360 M CB -0.303 32.268 32.600 -0.047 0.000 1.328 360 M HN 0.258 nan 8.290 nan 0.000 0.405 361 L N -0.411 120.508 121.223 -0.507 0.000 2.046 361 L HA -0.225 4.116 4.340 0.000 0.000 0.208 361 L C 2.408 178.914 176.870 -0.605 0.000 1.077 361 L CA 1.578 55.992 54.840 -0.709 0.000 0.747 361 L CB -0.584 41.038 42.059 -0.728 0.000 0.896 361 L HN 0.372 nan 8.230 nan 0.000 0.432 362 T N -0.168 114.139 114.554 -0.412 0.000 2.720 362 T HA -0.168 4.182 4.350 0.000 0.000 0.268 362 T C 1.595 176.239 174.700 -0.094 0.000 1.037 362 T CA 1.589 63.548 62.100 -0.235 0.000 1.144 362 T CB -0.251 68.547 68.868 -0.116 0.000 0.864 362 T HN 0.348 nan 8.240 nan 0.000 0.444 363 N N 0.740 119.378 118.700 -0.103 0.000 2.166 363 N HA -0.057 4.683 4.740 0.000 0.000 0.186 363 N C 1.958 177.456 175.510 -0.021 0.000 1.019 363 N CA 0.849 53.871 53.050 -0.046 0.000 0.856 363 N CB -0.327 38.125 38.487 -0.058 0.000 0.993 363 N HN 0.216 nan 8.380 nan 0.000 0.426 364 R N 0.466 120.928 120.500 -0.063 0.000 2.066 364 R HA 0.026 4.366 4.340 0.000 0.000 0.232 364 R C 1.762 178.174 176.300 0.188 0.000 1.131 364 R CA 1.087 57.193 56.100 0.010 0.000 0.955 364 R CB -0.860 29.397 30.300 -0.072 0.000 0.851 364 R HN 0.047 nan 8.270 nan 0.000 0.432 365 F N 1.272 121.186 119.950 -0.061 0.000 2.126 365 F HA -0.139 4.389 4.527 0.000 0.000 0.299 365 F C 2.068 177.853 175.800 -0.026 0.000 1.096 365 F CA 1.186 59.171 58.000 -0.024 0.000 1.255 365 F CB -0.989 38.028 39.000 0.029 0.000 0.997 365 F HN 0.149 nan 8.300 nan 0.000 0.479 366 N N 0.378 119.192 118.700 0.190 0.000 2.166 366 N HA -0.163 4.578 4.740 0.000 0.000 0.186 366 N C 1.463 177.012 175.510 0.064 0.000 1.019 366 N CA 1.405 54.518 53.050 0.105 0.000 0.856 366 N CB -0.412 38.123 38.487 0.079 0.000 0.993 366 N HN 0.275 nan 8.380 nan 0.000 0.426 367 D N 0.829 121.261 120.400 0.053 0.000 2.117 367 D HA -0.048 4.592 4.640 0.000 0.000 0.198 367 D C 2.198 178.501 176.300 0.004 0.000 0.982 367 D CA 0.425 54.440 54.000 0.025 0.000 0.828 367 D CB -0.154 40.654 40.800 0.013 0.000 0.967 367 D HN 0.250 nan 8.370 nan 0.000 0.464 368 L N 0.330 121.550 121.223 -0.005 0.000 2.056 368 L HA -0.113 4.228 4.340 0.000 0.000 0.207 368 L C 2.573 179.375 176.870 -0.113 0.000 1.078 368 L CA 0.585 55.384 54.840 -0.068 0.000 0.749 368 L CB -0.361 41.638 42.059 -0.100 0.000 0.901 368 L HN 0.023 nan 8.230 nan 0.000 0.433 369 L N -0.448 120.717 121.223 -0.098 0.000 2.083 369 L HA -0.228 4.112 4.340 0.000 0.000 0.209 369 L C 2.207 179.101 176.870 0.040 0.000 1.083 369 L CA 0.976 55.750 54.840 -0.109 0.000 0.752 369 L CB -0.620 41.417 42.059 -0.036 0.000 0.899 369 L HN 0.288 nan 8.230 nan 0.000 0.433 370 D N 0.086 120.514 120.400 0.045 0.000 2.117 370 D HA -0.147 4.494 4.640 0.000 0.000 0.197 370 D C 2.344 178.669 176.300 0.042 0.000 0.987 370 D CA 1.120 55.161 54.000 0.069 0.000 0.829 370 D CB -0.092 40.738 40.800 0.050 0.000 0.961 370 D HN 0.278 nan 8.370 nan 0.000 0.460 371 R N -0.175 120.316 120.500 -0.016 0.000 2.092 371 R HA 0.028 4.368 4.340 0.000 0.000 0.231 371 R C 2.445 178.673 176.300 -0.120 0.000 1.119 371 R CA 0.882 56.942 56.100 -0.067 0.000 0.970 371 R CB -0.203 30.036 30.300 -0.101 0.000 0.864 371 R HN 0.217 nan 8.270 nan 0.000 0.440 372 M N 0.503 120.038 119.600 -0.110 0.000 2.175 372 M HA -0.141 4.339 4.480 0.000 0.000 0.264 372 M C 1.301 177.769 176.300 0.281 0.000 1.063 372 M CA 1.354 56.612 55.300 -0.071 0.000 1.119 372 M CB -0.105 32.365 32.600 -0.217 0.000 1.377 372 M HN -0.008 nan 8.290 nan 0.000 0.415 373 D N 0.734 121.344 120.400 0.351 0.000 2.123 373 D HA -0.127 4.513 4.640 0.000 0.000 0.196 373 D C 1.867 178.284 176.300 0.195 0.000 0.992 373 D CA 1.398 55.617 54.000 0.364 0.000 0.833 373 D CB -0.195 40.760 40.800 0.259 0.000 0.954 373 D HN 0.380 nan 8.370 nan 0.000 0.455 374 I N 0.956 121.586 120.570 0.100 0.000 2.235 374 I HA -0.188 3.982 4.170 0.000 0.000 0.241 374 I C 2.631 178.738 176.117 -0.017 0.000 1.085 374 I CA 0.677 62.012 61.300 0.058 0.000 1.378 374 I CB -0.368 37.669 38.000 0.061 0.000 1.076 374 I HN -0.005 nan 8.210 nan 0.000 0.415 375 M N 0.069 119.568 119.600 -0.170 0.000 2.202 375 M HA -0.170 4.310 4.480 0.000 0.000 0.262 375 M C 1.116 177.196 176.300 -0.368 0.000 1.063 375 M CA 2.116 57.196 55.300 -0.368 0.000 1.097 375 M CB -0.596 31.584 32.600 -0.700 0.000 1.382 375 M HN 0.032 nan 8.290 nan 0.000 0.413 376 F N 1.306 121.281 119.950 0.042 0.000 2.639 376 F HA 0.530 5.057 4.527 0.000 0.000 0.300 376 F C 1.415 177.254 175.800 0.065 0.000 1.109 376 F CA -0.529 57.518 58.000 0.077 0.000 1.335 376 F CB -0.410 38.699 39.000 0.180 0.000 1.014 376 F HN 0.139 nan 8.300 nan 0.000 0.537 377 G N -0.366 108.534 108.800 0.167 0.000 2.642 377 G HA2 0.325 4.285 3.960 0.000 0.000 0.291 377 G HA3 0.325 4.285 3.960 0.000 0.000 0.291 377 G C 0.907 175.848 174.900 0.068 0.000 1.345 377 G CA 0.117 45.279 45.100 0.104 0.000 1.043 377 G HN 0.120 nan 8.290 nan 0.000 0.528 378 S N -1.427 114.298 115.700 0.041 0.000 2.400 378 S HA -0.183 4.287 4.470 0.000 0.000 0.232 378 S C 1.945 176.556 174.600 0.018 0.000 1.025 378 S CA 2.191 60.405 58.200 0.024 0.000 0.993 378 S CB -0.666 62.539 63.200 0.007 0.000 0.808 378 S HN 0.993 nan 8.310 nan 0.000 0.478 379 T N -1.551 113.015 114.554 0.021 0.000 3.122 379 T HA 0.465 4.816 4.350 0.000 0.000 0.250 379 T C 0.776 175.492 174.700 0.028 0.000 1.067 379 T CA 0.020 62.127 62.100 0.012 0.000 0.966 379 T CB -0.059 68.805 68.868 -0.006 0.000 1.002 379 T HN 0.441 nan 8.240 nan 0.000 0.542 380 G N 0.132 108.950 108.800 0.031 0.000 2.504 380 G HA2 0.475 4.435 3.960 0.000 0.000 0.288 380 G HA3 0.475 4.435 3.960 0.000 0.000 0.288 380 G C 0.282 175.194 174.900 0.021 0.000 1.182 380 G CA -0.641 44.466 45.100 0.012 0.000 0.894 380 G HN 0.248 nan 8.290 nan 0.000 0.521 381 S N -0.395 115.309 115.700 0.008 0.000 2.559 381 S HA 0.395 4.865 4.470 0.000 0.000 0.226 381 S C 1.030 175.671 174.600 0.070 0.000 1.000 381 S CA 0.174 58.397 58.200 0.039 0.000 0.948 381 S CB 0.573 63.798 63.200 0.041 0.000 0.870 381 S HN 0.943 nan 8.310 nan 0.000 0.497 382 A N 1.939 124.775 122.820 0.028 0.000 2.354 382 A HA 0.500 4.820 4.320 0.000 0.000 0.269 382 A C -0.406 177.366 177.584 0.314 0.000 1.109 382 A CA -0.323 51.785 52.037 0.118 0.000 0.800 382 A CB 0.289 19.093 19.000 -0.326 0.000 1.045 382 A HN 0.137 nan 8.150 nan 0.000 0.489 383 D N 2.341 123.006 120.400 0.442 0.000 2.427 383 D HA 0.210 4.850 4.640 0.000 0.000 0.226 383 D C 0.838 177.467 176.300 0.548 0.000 1.076 383 D CA -0.537 53.693 54.000 0.383 0.000 0.849 383 D CB 0.688 41.606 40.800 0.197 0.000 1.052 383 D HN 0.280 nan 8.370 nan 0.000 0.515 384 I N 3.898 124.728 120.570 0.434 0.000 2.300 384 I HA -0.220 3.950 4.170 0.000 0.000 0.252 384 I C 1.836 178.182 176.117 0.381 0.000 1.119 384 I CA 1.665 63.062 61.300 0.161 0.000 1.384 384 I CB -0.095 37.866 38.000 -0.066 0.000 1.062 384 I HN 0.619 nan 8.210 nan 0.000 0.426 385 E N 0.164 120.607 120.200 0.404 0.000 2.072 385 E HA -0.246 4.105 4.350 0.000 0.000 0.191 385 E C 2.017 178.757 176.600 0.232 0.000 0.985 385 E CA 1.359 58.009 56.400 0.417 0.000 0.801 385 E CB -0.139 29.735 29.700 0.290 0.000 0.750 385 E HN 0.642 nan 8.360 nan 0.000 0.452 386 E N -0.597 119.711 120.200 0.180 0.000 2.150 386 E HA -0.176 4.174 4.350 0.000 0.000 0.193 386 E C 1.668 178.403 176.600 0.225 0.000 0.985 386 E CA 0.966 57.410 56.400 0.073 0.000 0.814 386 E CB -0.120 29.464 29.700 -0.193 0.000 0.752 386 E HN 0.444 nan 8.360 nan 0.000 0.466 387 W N 0.224 121.645 121.300 0.203 0.000 2.476 387 W HA -0.017 4.643 4.660 0.000 0.000 0.281 387 W C 2.213 178.771 176.519 0.066 0.000 1.230 387 W CA 0.285 57.743 57.345 0.189 0.000 1.287 387 W CB -0.215 29.419 29.460 0.291 0.000 1.108 387 W HN 0.081 nan 8.180 nan 0.000 0.567 388 M N 0.626 120.302 119.600 0.125 0.000 2.296 388 M HA 0.015 4.496 4.480 0.000 0.000 0.265 388 M C 2.066 178.351 176.300 -0.025 0.000 1.064 388 M CA 1.763 56.963 55.300 -0.168 0.000 1.109 388 M CB -0.819 31.311 32.600 -0.783 0.000 1.396 388 M HN -0.036 nan 8.290 nan 0.000 0.430 389 A N -0.845 122.023 122.820 0.080 0.000 1.969 389 A HA 0.077 4.397 4.320 0.000 0.000 0.218 389 A C 2.293 179.967 177.584 0.150 0.000 1.169 389 A CA 1.568 53.690 52.037 0.143 0.000 0.635 389 A CB -1.555 17.622 19.000 0.295 0.000 0.810 389 A HN 0.556 nan 8.150 nan 0.000 0.445 390 G N -0.542 108.330 108.800 0.121 0.000 2.408 390 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 390 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 390 G C 1.486 176.511 174.900 0.208 0.000 1.150 390 G CA 1.127 46.282 45.100 0.092 0.000 0.776 390 G HN 0.289 nan 8.290 nan 0.000 0.542 391 V N 1.635 121.666 119.914 0.195 0.000 2.287 391 V HA -0.169 3.951 4.120 0.000 0.000 0.248 391 V C 3.337 179.619 176.094 0.314 0.000 1.053 391 V CA 2.076 64.517 62.300 0.234 0.000 1.027 391 V CB -0.893 31.007 31.823 0.128 0.000 0.646 391 V HN 0.477 nan 8.190 nan 0.000 0.447 392 A N -0.989 121.998 122.820 0.277 0.000 1.883 392 A HA -0.306 4.015 4.320 0.000 0.000 0.217 392 A C 1.983 179.678 177.584 0.185 0.000 1.186 392 A CA 2.178 54.310 52.037 0.159 0.000 0.624 392 A CB -1.025 17.947 19.000 -0.046 0.000 0.822 392 A HN 0.728 nan 8.150 nan 0.000 0.444 393 W N 0.465 121.790 121.300 0.041 0.000 2.355 393 W HA -0.152 4.508 4.660 0.001 0.000 0.309 393 W C 1.844 178.395 176.519 0.054 0.000 1.206 393 W CA 1.936 59.297 57.345 0.026 0.000 1.284 393 W CB -0.264 29.180 29.460 -0.027 0.000 1.145 393 W HN 0.263 nan 8.180 nan 0.000 0.502 394 L N -0.681 120.786 121.223 0.408 0.000 2.083 394 L HA -0.252 4.088 4.340 0.000 0.000 0.209 394 L C 2.304 179.209 176.870 0.058 0.000 1.083 394 L CA 1.689 56.683 54.840 0.257 0.000 0.752 394 L CB -1.040 41.208 42.059 0.314 0.000 0.899 394 L HN 0.025 nan 8.230 nan 0.000 0.433 395 H N -1.606 117.489 119.070 0.042 0.000 2.561 395 H HA -0.079 4.478 4.556 0.000 0.000 0.278 395 H C 1.816 177.099 175.328 -0.076 0.000 1.014 395 H CA 0.816 56.864 56.048 0.000 0.000 1.211 395 H CB 0.076 29.913 29.762 0.125 0.000 1.365 395 H HN 0.307 nan 8.280 nan 0.000 0.594 396 C N -0.718 118.495 119.300 -0.145 0.000 2.906 396 C HA 0.163 4.623 4.460 0.000 0.000 0.274 396 C C 2.329 177.118 174.990 -0.334 0.000 1.257 396 C CA -0.354 58.537 59.018 -0.212 0.000 1.695 396 C CB -0.815 26.811 27.740 -0.191 0.000 1.958 396 C HN 0.540 nan 8.230 nan 0.000 0.619 397 L N 0.290 121.259 121.223 -0.425 0.000 2.131 397 L HA 0.285 4.625 4.340 0.000 0.000 0.206 397 L C 0.400 177.069 176.870 -0.334 0.000 1.087 397 L CA 2.074 56.652 54.840 -0.436 0.000 0.767 397 L CB -0.014 41.837 42.059 -0.348 0.000 0.917 397 L HN 0.205 nan 8.230 nan 0.000 0.441 398 L N -1.293 119.737 121.223 -0.322 0.000 2.415 398 L HA 0.453 4.794 4.340 0.000 0.000 0.256 398 L C -2.376 174.316 176.870 -0.296 0.000 1.010 398 L CA -2.033 52.604 54.840 -0.338 0.000 0.826 398 L CB 1.664 43.480 42.059 -0.404 0.000 1.405 398 L HN -0.251 nan 8.230 nan 0.000 0.410 399 P HA 0.104 nan 4.420 nan 0.000 0.268 399 P C -0.917 176.258 177.300 -0.207 0.000 1.205 399 P CA -0.213 62.769 63.100 -0.198 0.000 0.771 399 P CB 0.299 31.913 31.700 -0.144 0.000 0.858 400 K N 0.866 121.141 120.400 -0.207 0.000 3.311 400 K HA -0.256 4.065 4.320 0.000 0.000 0.270 400 K C 0.873 177.356 176.600 -0.194 0.000 0.927 400 K CA 0.003 56.193 56.287 -0.162 0.000 0.706 400 K CB -1.139 31.329 32.500 -0.054 0.000 1.418 400 K HN 0.382 nan 8.250 nan 0.000 0.459 401 M N 1.940 121.299 119.600 -0.401 0.000 2.082 401 M HA -0.211 4.269 4.480 0.000 0.000 0.258 401 M C 1.849 178.115 176.300 -0.056 0.000 1.069 401 M CA 2.497 57.646 55.300 -0.251 0.000 1.102 401 M CB -0.198 32.202 32.600 -0.333 0.000 1.336 401 M HN 0.443 nan 8.290 nan 0.000 0.404 402 D N -1.781 118.599 120.400 -0.034 0.000 2.178 402 D HA -0.130 4.510 4.640 0.000 0.000 0.201 402 D C 1.607 177.980 176.300 0.120 0.000 0.980 402 D CA 1.680 55.698 54.000 0.030 0.000 0.842 402 D CB -0.576 40.120 40.800 -0.172 0.000 0.948 402 D HN 0.420 nan 8.370 nan 0.000 0.472 403 S N -0.151 115.607 115.700 0.097 0.000 2.414 403 S HA -0.021 4.450 4.470 0.000 0.000 0.227 403 S C 2.287 177.040 174.600 0.255 0.000 1.022 403 S CA 0.321 58.625 58.200 0.173 0.000 0.958 403 S CB 0.053 63.319 63.200 0.110 0.000 0.797 403 S HN 0.173 nan 8.310 nan 0.000 0.493 404 V N 1.537 121.567 119.914 0.194 0.000 2.261 404 V HA -0.151 3.970 4.120 0.000 0.000 0.246 404 V C 2.314 178.619 176.094 0.351 0.000 1.047 404 V CA 1.552 64.028 62.300 0.294 0.000 1.015 404 V CB -0.755 31.167 31.823 0.165 0.000 0.642 404 V HN 0.329 nan 8.190 nan 0.000 0.446 405 V N -0.863 119.198 119.914 0.246 0.000 2.295 405 V HA -0.314 3.806 4.120 0.000 0.000 0.246 405 V C 2.217 178.473 176.094 0.270 0.000 1.049 405 V CA 2.561 65.004 62.300 0.239 0.000 1.024 405 V CB -0.850 31.095 31.823 0.204 0.000 0.648 405 V HN 0.653 nan 8.190 nan 0.000 0.447 406 Y N 1.652 122.048 120.300 0.159 0.000 2.128 406 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 406 Y C 2.340 178.320 175.900 0.134 0.000 1.154 406 Y CA 2.207 60.379 58.100 0.121 0.000 1.149 406 Y CB -0.452 38.060 38.460 0.086 0.000 0.976 406 Y HN 0.327 nan 8.280 nan 0.000 0.505 407 D N -0.441 120.090 120.400 0.217 0.000 2.178 407 D HA -0.198 4.442 4.640 0.000 0.000 0.201 407 D C 1.954 178.318 176.300 0.107 0.000 0.980 407 D CA 1.327 55.450 54.000 0.205 0.000 0.842 407 D CB -0.728 40.359 40.800 0.479 0.000 0.948 407 D HN 0.434 nan 8.370 nan 0.000 0.472 408 F N 1.216 121.033 119.950 -0.221 0.000 2.102 408 F HA -0.103 4.425 4.527 0.000 0.000 0.298 408 F C 2.026 177.574 175.800 -0.419 0.000 1.105 408 F CA 1.092 58.601 58.000 -0.818 0.000 1.239 408 F CB -0.347 38.168 39.000 -0.809 0.000 0.991 408 F HN -0.111 nan 8.300 nan 0.000 0.474 409 L N 0.111 121.178 121.223 -0.259 0.000 2.042 409 L HA -0.256 4.084 4.340 0.000 0.000 0.210 409 L C 2.600 179.300 176.870 -0.284 0.000 1.076 409 L CA 1.357 56.052 54.840 -0.241 0.000 0.749 409 L CB -0.785 41.224 42.059 -0.085 0.000 0.893 409 L HN 0.031 nan 8.230 nan 0.000 0.432 410 K N -0.498 119.713 120.400 -0.316 0.000 2.097 410 K HA -0.193 4.128 4.320 0.000 0.000 0.206 410 K C 2.235 178.793 176.600 -0.070 0.000 1.049 410 K CA 1.527 57.713 56.287 -0.168 0.000 0.933 410 K CB -0.945 31.378 32.500 -0.296 0.000 0.717 410 K HN 0.409 nan 8.250 nan 0.000 0.442 411 C N 1.064 120.245 119.300 -0.198 0.000 2.429 411 C HA -0.075 4.385 4.460 0.000 0.000 0.277 411 C C 2.642 177.468 174.990 -0.273 0.000 1.262 411 C CA 0.599 59.522 59.018 -0.158 0.000 1.733 411 C CB -0.598 27.077 27.740 -0.108 0.000 2.010 411 C HN 0.366 nan 8.230 nan 0.000 0.483 412 M N 0.390 119.678 119.600 -0.520 0.000 2.175 412 M HA -0.044 4.436 4.480 0.000 0.000 0.264 412 M C 2.163 178.262 176.300 -0.335 0.000 1.063 412 M CA 1.369 56.347 55.300 -0.537 0.000 1.119 412 M CB -1.452 30.788 32.600 -0.600 0.000 1.377 412 M HN 0.312 nan 8.290 nan 0.000 0.415 413 V N -1.022 118.822 119.914 -0.116 0.000 2.323 413 V HA -0.262 3.858 4.120 0.000 0.000 0.244 413 V C 2.170 178.200 176.094 -0.107 0.000 1.041 413 V CA 1.554 63.831 62.300 -0.039 0.000 1.025 413 V CB -0.908 30.907 31.823 -0.015 0.000 0.656 413 V HN 0.284 nan 8.190 nan 0.000 0.451 414 Y N -0.007 120.213 120.300 -0.133 0.000 2.224 414 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 414 Y C 1.647 177.485 175.900 -0.103 0.000 1.146 414 Y CA 1.462 59.506 58.100 -0.094 0.000 1.182 414 Y CB -0.324 38.096 38.460 -0.067 0.000 0.983 414 Y HN 0.387 nan 8.280 nan 0.000 0.524 415 N N 0.884 119.575 118.700 -0.015 0.000 2.705 415 N HA -0.236 4.505 4.740 0.000 0.000 0.255 415 N C -0.958 174.554 175.510 0.003 0.000 1.008 415 N CA -0.305 52.699 53.050 -0.077 0.000 0.742 415 N CB -1.066 37.330 38.487 -0.151 0.000 0.906 415 N HN 0.259 nan 8.380 nan 0.000 0.541 416 I N 1.045 121.651 120.570 0.059 0.000 2.496 416 I HA 0.142 4.312 4.170 0.000 0.000 0.285 416 I C -1.793 174.367 176.117 0.072 0.000 1.080 416 I CA -1.663 59.682 61.300 0.076 0.000 1.404 416 I CB 0.607 38.664 38.000 0.095 0.000 1.403 416 I HN 0.072 nan 8.210 nan 0.000 0.539 417 P HA -0.108 nan 4.420 nan 0.000 0.260 417 P C 0.109 177.457 177.300 0.081 0.000 1.172 417 P CA 0.410 63.550 63.100 0.067 0.000 0.760 417 P CB 0.273 32.001 31.700 0.047 0.000 0.773 418 K N 1.524 121.987 120.400 0.105 0.000 3.274 418 K HA -0.234 4.086 4.320 0.000 0.000 0.300 418 K C -0.313 176.368 176.600 0.136 0.000 1.230 418 K CA 1.213 57.566 56.287 0.110 0.000 0.884 418 K CB -0.872 31.667 32.500 0.065 0.000 1.242 418 K HN 0.488 nan 8.250 nan 0.000 0.467 419 K N -0.075 120.417 120.400 0.154 0.000 3.278 419 K HA 0.199 4.519 4.320 0.000 0.000 0.200 419 K C 0.203 176.921 176.600 0.198 0.000 1.107 419 K CA -0.373 56.017 56.287 0.171 0.000 0.923 419 K CB 0.652 33.224 32.500 0.119 0.000 0.787 419 K HN 0.136 nan 8.250 nan 0.000 0.481 420 R N -0.395 120.251 120.500 0.244 0.000 2.446 420 R HA 0.180 4.520 4.340 0.000 0.000 0.254 420 R C -0.250 176.102 176.300 0.087 0.000 0.918 420 R CA 0.002 56.183 56.100 0.135 0.000 1.069 420 R CB 0.497 30.851 30.300 0.091 0.000 1.194 420 R HN 0.028 nan 8.270 nan 0.000 0.534 421 Y N -0.333 120.195 120.300 0.380 0.000 2.393 421 Y HA 0.312 4.863 4.550 0.000 0.000 0.341 421 Y C -0.535 175.743 175.900 0.631 0.000 0.988 421 Y CA -1.152 57.238 58.100 0.484 0.000 1.078 421 Y CB 1.251 40.044 38.460 0.555 0.000 1.203 421 Y HN -0.109 nan 8.280 nan 0.000 0.453 422 W N 4.529 125.998 121.300 0.281 0.000 2.551 422 W HA 0.576 5.236 4.660 0.001 0.000 0.330 422 W C -1.165 175.341 176.519 -0.022 0.000 1.063 422 W CA -1.261 56.212 57.345 0.213 0.000 1.222 422 W CB 1.369 31.043 29.460 0.358 0.000 1.349 422 W HN 0.233 nan 8.180 nan 0.000 0.536 423 L N 4.490 125.761 121.223 0.079 0.000 2.305 423 L HA 0.585 4.926 4.340 0.000 0.000 0.284 423 L C -1.496 175.574 176.870 0.334 0.000 1.013 423 L CA -0.565 54.177 54.840 -0.165 0.000 0.819 423 L CB 0.244 41.937 42.059 -0.610 0.000 1.227 423 L HN 0.077 nan 8.230 nan 0.000 0.417 424 F N 4.569 124.552 119.950 0.055 0.000 2.385 424 F HA 0.585 5.112 4.527 0.000 0.000 0.360 424 F C 0.227 176.051 175.800 0.041 0.000 1.122 424 F CA -0.885 57.206 58.000 0.151 0.000 1.090 424 F CB 1.166 40.136 39.000 -0.049 0.000 1.150 424 F HN 0.456 nan 8.300 nan 0.000 0.472 425 K N 1.478 122.062 120.400 0.307 0.000 2.422 425 K HA 0.834 5.154 4.320 0.000 0.000 0.251 425 K C -0.493 176.212 176.600 0.174 0.000 0.933 425 K CA -0.509 55.882 56.287 0.173 0.000 0.798 425 K CB 2.333 34.914 32.500 0.135 0.000 1.238 425 K HN 0.806 nan 8.250 nan 0.000 0.428 426 G N 2.423 111.278 108.800 0.091 0.000 2.316 426 G HA2 0.244 4.204 3.960 0.000 0.000 0.296 426 G HA3 0.244 4.204 3.960 0.000 0.000 0.296 426 G C -3.247 171.664 174.900 0.018 0.000 1.399 426 G CA -0.987 44.158 45.100 0.075 0.000 0.833 426 G HN 0.411 nan 8.290 nan 0.000 0.565 427 P HA 0.409 nan 4.420 nan 0.000 0.275 427 P C 0.380 177.668 177.300 -0.019 0.000 1.266 427 P CA -0.582 62.505 63.100 -0.021 0.000 0.793 427 P CB 0.523 32.209 31.700 -0.024 0.000 1.074 428 I N 0.764 121.319 120.570 -0.025 0.000 2.815 428 I HA -0.112 4.058 4.170 0.000 0.000 0.291 428 I C 0.262 176.367 176.117 -0.019 0.000 1.209 428 I CA 0.851 62.139 61.300 -0.020 0.000 1.431 428 I CB -0.463 37.525 38.000 -0.020 0.000 1.351 428 I HN 0.482 nan 8.210 nan 0.000 0.585 429 D N 3.720 124.109 120.400 -0.017 0.000 2.697 429 D HA -0.149 4.491 4.640 0.000 0.000 0.238 429 D C 0.778 177.082 176.300 0.007 0.000 1.152 429 D CA 1.246 55.242 54.000 -0.008 0.000 0.666 429 D CB -0.929 39.863 40.800 -0.014 0.000 1.037 429 D HN 0.758 nan 8.370 nan 0.000 0.423 430 S N -1.939 113.768 115.700 0.012 0.000 2.559 430 S HA 0.466 4.936 4.470 0.000 0.000 0.226 430 S C 1.573 176.261 174.600 0.146 0.000 1.000 430 S CA 0.539 58.776 58.200 0.062 0.000 0.948 430 S CB 1.544 64.794 63.200 0.083 0.000 0.870 430 S HN 0.975 nan 8.310 nan 0.000 0.497 431 G N 1.867 110.707 108.800 0.066 0.000 2.184 431 G HA2 -0.241 3.719 3.960 0.000 0.000 0.206 431 G HA3 -0.241 3.719 3.960 0.000 0.000 0.206 431 G C 0.759 175.543 174.900 -0.194 0.000 0.995 431 G CA 0.228 45.400 45.100 0.120 0.000 0.651 431 G HN 0.447 nan 8.290 nan 0.000 0.511 432 K N -0.134 119.912 120.400 -0.590 0.000 1.991 432 K HA -0.063 4.257 4.320 0.000 0.000 0.212 432 K C 2.517 179.023 176.600 -0.156 0.000 1.049 432 K CA 1.924 57.749 56.287 -0.770 0.000 0.932 432 K CB -0.418 31.774 32.500 -0.513 0.000 0.717 432 K HN 0.293 nan 8.250 nan 0.000 0.441 433 T N 0.882 115.386 114.554 -0.083 0.000 2.821 433 T HA -0.104 4.247 4.350 0.000 0.000 0.267 433 T C 1.948 176.664 174.700 0.027 0.000 1.046 433 T CA 1.661 63.757 62.100 -0.007 0.000 1.139 433 T CB -0.344 68.516 68.868 -0.014 0.000 0.871 433 T HN 0.286 nan 8.240 nan 0.000 0.454 434 T N 2.390 116.962 114.554 0.030 0.000 2.665 434 T HA -0.092 4.258 4.350 0.000 0.000 0.268 434 T C 1.853 176.621 174.700 0.114 0.000 1.035 434 T CA 1.077 63.216 62.100 0.065 0.000 1.151 434 T CB -0.456 68.479 68.868 0.112 0.000 0.862 434 T HN 0.119 nan 8.240 nan 0.000 0.438 435 L N 1.047 122.368 121.223 0.163 0.000 2.072 435 L HA 0.241 4.581 4.340 0.000 0.000 0.205 435 L C 2.603 179.604 176.870 0.219 0.000 1.079 435 L CA 1.664 56.632 54.840 0.213 0.000 0.752 435 L CB -1.042 41.179 42.059 0.270 0.000 0.906 435 L HN 0.216 nan 8.230 nan 0.000 0.436 436 A N -0.407 122.569 122.820 0.260 0.000 1.902 436 A HA -0.122 4.199 4.320 0.000 0.000 0.217 436 A C 2.438 180.041 177.584 0.031 0.000 1.181 436 A CA 1.807 53.905 52.037 0.102 0.000 0.623 436 A CB -1.139 17.864 19.000 0.005 0.000 0.818 436 A HN 0.544 nan 8.150 nan 0.000 0.443 437 A N -0.257 122.591 122.820 0.047 0.000 1.930 437 A HA 0.191 4.511 4.320 0.000 0.000 0.217 437 A C 2.483 180.098 177.584 0.052 0.000 1.175 437 A CA 1.992 54.051 52.037 0.037 0.000 0.627 437 A CB -0.925 18.093 19.000 0.030 0.000 0.815 437 A HN 1.022 nan 8.150 nan 0.000 0.443 438 A N -0.282 122.580 122.820 0.070 0.000 1.898 438 A HA 0.008 4.328 4.320 0.000 0.000 0.216 438 A C 2.142 179.774 177.584 0.080 0.000 1.181 438 A CA 1.414 53.503 52.037 0.086 0.000 0.620 438 A CB -0.557 18.508 19.000 0.108 0.000 0.819 438 A HN 0.459 nan 8.150 nan 0.000 0.442 439 L N -0.739 120.514 121.223 0.050 0.000 2.141 439 L HA -0.109 4.231 4.340 0.000 0.000 0.209 439 L C 2.560 179.488 176.870 0.097 0.000 1.094 439 L CA 0.789 55.650 54.840 0.036 0.000 0.763 439 L CB -0.411 41.522 42.059 -0.209 0.000 0.908 439 L HN 0.441 nan 8.230 nan 0.000 0.437 440 L N 0.038 121.296 121.223 0.059 0.000 2.017 440 L HA -0.260 4.080 4.340 0.000 0.000 0.208 440 L C 2.604 179.522 176.870 0.080 0.000 1.073 440 L CA 1.751 56.633 54.840 0.070 0.000 0.745 440 L CB -0.130 41.948 42.059 0.032 0.000 0.894 440 L HN 0.374 nan 8.230 nan 0.000 0.432 441 E N -0.300 119.942 120.200 0.070 0.000 2.106 441 E HA -0.271 4.079 4.350 0.000 0.000 0.192 441 E C 2.198 178.843 176.600 0.076 0.000 0.984 441 E CA 0.953 57.392 56.400 0.065 0.000 0.806 441 E CB -0.035 29.704 29.700 0.065 0.000 0.750 441 E HN 0.393 nan 8.360 nan 0.000 0.458 442 L N 0.399 121.682 121.223 0.100 0.000 2.046 442 L HA -0.166 4.175 4.340 0.000 0.000 0.208 442 L C 1.973 178.957 176.870 0.191 0.000 1.077 442 L CA 1.796 56.711 54.840 0.125 0.000 0.747 442 L CB -0.363 41.786 42.059 0.150 0.000 0.896 442 L HN 0.321 nan 8.230 nan 0.000 0.432 443 C N -0.014 119.384 119.300 0.164 0.000 2.674 443 C HA 0.649 5.110 4.460 0.000 0.000 0.276 443 C C 1.168 176.141 174.990 -0.028 0.000 1.300 443 C CA -0.112 58.942 59.018 0.061 0.000 1.732 443 C CB -1.437 26.431 27.740 0.213 0.000 2.076 443 C HN 0.835 nan 8.230 nan 0.000 0.548 444 G N -0.079 108.752 108.800 0.052 0.000 2.879 444 G HA2 0.464 4.424 3.960 0.000 0.000 0.686 444 G HA3 0.464 4.424 3.960 0.000 0.000 0.686 444 G C -0.257 174.696 174.900 0.088 0.000 1.115 444 G CA -0.399 44.722 45.100 0.036 0.000 0.770 444 G HN 1.360 nan 8.290 nan 0.000 0.601 445 G N 1.313 110.145 108.800 0.053 0.000 2.367 445 G HA2 0.666 4.626 3.960 0.000 0.000 0.272 445 G HA3 0.666 4.626 3.960 0.000 0.000 0.272 445 G C -1.482 173.417 174.900 -0.002 0.000 1.271 445 G CA 0.029 45.150 45.100 0.035 0.000 0.893 445 G HN 1.007 nan 8.290 nan 0.000 0.485 446 K N -0.498 119.880 120.400 -0.035 0.000 2.508 446 K HA 0.795 5.115 4.320 0.000 0.000 0.260 446 K C -0.672 175.888 176.600 -0.067 0.000 0.949 446 K CA -0.355 55.907 56.287 -0.042 0.000 0.834 446 K CB 2.293 34.767 32.500 -0.045 0.000 1.365 446 K HN 1.166 nan 8.250 nan 0.000 0.437 447 A N 2.932 125.724 122.820 -0.047 0.000 2.292 447 A HA 0.714 5.034 4.320 0.000 0.000 0.319 447 A C -0.557 176.998 177.584 -0.048 0.000 1.206 447 A CA -0.643 51.361 52.037 -0.055 0.000 0.835 447 A CB 0.260 19.248 19.000 -0.019 0.000 1.164 447 A HN 0.545 nan 8.150 nan 0.000 0.505 448 L N 2.237 123.408 121.223 -0.087 0.000 2.342 448 L HA 0.487 4.828 4.340 0.000 0.000 0.271 448 L C -0.085 176.844 176.870 0.099 0.000 1.008 448 L CA -0.973 53.862 54.840 -0.009 0.000 0.818 448 L CB 1.795 43.813 42.059 -0.068 0.000 1.296 448 L HN 0.710 nan 8.230 nan 0.000 0.427 449 N N 1.712 120.482 118.700 0.117 0.000 2.469 449 N HA 0.247 4.987 4.740 0.000 0.000 0.253 449 N C -0.103 175.488 175.510 0.136 0.000 0.970 449 N CA -0.308 52.814 53.050 0.120 0.000 0.940 449 N CB 2.029 40.559 38.487 0.072 0.000 1.128 449 N HN 0.492 nan 8.380 nan 0.000 0.503 450 V N 0.956 120.962 119.914 0.152 0.000 3.271 450 V HA 0.366 4.486 4.120 0.000 0.000 0.327 450 V C 0.768 176.872 176.094 0.018 0.000 1.389 450 V CA -0.308 62.045 62.300 0.089 0.000 1.156 450 V CB -0.197 31.667 31.823 0.068 0.000 1.103 450 V HN 0.405 nan 8.190 nan 0.000 0.453 451 N N 1.133 119.846 118.700 0.021 0.000 2.424 451 N HA 0.244 4.984 4.740 0.000 0.000 0.178 451 N C 0.590 176.093 175.510 -0.011 0.000 1.060 451 N CA 0.392 53.436 53.050 -0.011 0.000 0.901 451 N CB 0.289 38.772 38.487 -0.006 0.000 0.979 451 N HN 0.498 nan 8.380 nan 0.000 0.451 452 L N 1.827 123.052 121.223 0.004 0.000 2.395 452 L HA 0.302 4.642 4.340 0.000 0.000 0.269 452 L C -1.887 174.978 176.870 -0.009 0.000 1.133 452 L CA -1.697 53.142 54.840 -0.002 0.000 0.812 452 L CB -0.034 42.029 42.059 0.007 0.000 1.125 452 L HN -0.229 nan 8.230 nan 0.000 0.452 453 P HA -0.111 nan 4.420 nan 0.000 0.266 453 P C 0.303 177.596 177.300 -0.011 0.000 1.180 453 P CA -0.007 63.081 63.100 -0.019 0.000 0.765 453 P CB 0.359 32.046 31.700 -0.022 0.000 0.806 454 L N 1.544 122.758 121.223 -0.015 0.000 2.633 454 L HA -0.086 4.254 4.340 0.000 0.000 0.235 454 L C 1.408 178.291 176.870 0.022 0.000 1.163 454 L CA 1.463 56.301 54.840 -0.005 0.000 0.859 454 L CB -1.207 40.837 42.059 -0.025 0.000 0.973 454 L HN 0.311 nan 8.230 nan 0.000 0.451 455 D N 0.124 120.530 120.400 0.009 0.000 2.084 455 D HA -0.142 4.499 4.640 0.000 0.000 0.194 455 D C 1.825 178.145 176.300 0.034 0.000 0.990 455 D CA 1.210 55.217 54.000 0.013 0.000 0.826 455 D CB -0.003 40.782 40.800 -0.025 0.000 0.971 455 D HN 0.069 nan 8.370 nan 0.000 0.453 456 R N -0.080 120.413 120.500 -0.011 0.000 2.388 456 R HA 0.232 4.572 4.340 0.000 0.000 0.247 456 R C 1.266 177.671 176.300 0.175 0.000 0.931 456 R CA -0.143 55.941 56.100 -0.028 0.000 1.082 456 R CB -0.275 29.926 30.300 -0.165 0.000 1.135 456 R HN 0.108 nan 8.270 nan 0.000 0.525 457 L N 0.521 121.830 121.223 0.144 0.000 2.017 457 L HA -0.146 4.195 4.340 0.000 0.000 0.208 457 L C 0.868 177.843 176.870 0.175 0.000 1.073 457 L CA 1.920 56.832 54.840 0.120 0.000 0.745 457 L CB -0.445 41.638 42.059 0.039 0.000 0.894 457 L HN 0.136 nan 8.230 nan 0.000 0.432 458 N N -1.101 117.727 118.700 0.212 0.000 2.272 458 N HA -0.194 4.546 4.740 0.000 0.000 0.185 458 N C 1.512 177.101 175.510 0.132 0.000 1.014 458 N CA 1.657 54.796 53.050 0.149 0.000 0.870 458 N CB -0.378 38.165 38.487 0.093 0.000 0.975 458 N HN 0.326 nan 8.380 nan 0.000 0.433 459 F N 0.954 120.947 119.950 0.073 0.000 2.163 459 F HA 0.048 4.575 4.527 0.000 0.000 0.297 459 F C 2.369 178.218 175.800 0.081 0.000 1.094 459 F CA 0.737 58.782 58.000 0.075 0.000 1.290 459 F CB -0.355 38.681 39.000 0.060 0.000 1.017 459 F HN -0.018 nan 8.300 nan 0.000 0.483 460 E N 0.556 120.922 120.200 0.277 0.000 2.077 460 E HA -0.154 4.196 4.350 0.000 0.000 0.193 460 E C 2.433 179.152 176.600 0.198 0.000 0.989 460 E CA 0.956 57.473 56.400 0.194 0.000 0.800 460 E CB -0.563 29.236 29.700 0.165 0.000 0.746 460 E HN 0.374 nan 8.360 nan 0.000 0.452 461 L N -0.108 121.249 121.223 0.224 0.000 2.131 461 L HA -0.119 4.222 4.340 0.000 0.000 0.210 461 L C 2.439 179.490 176.870 0.301 0.000 1.092 461 L CA 1.133 56.162 54.840 0.315 0.000 0.759 461 L CB -0.679 41.550 42.059 0.284 0.000 0.903 461 L HN 0.178 nan 8.230 nan 0.000 0.435 462 G N -0.494 108.414 108.800 0.181 0.000 2.470 462 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 462 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 462 G C 1.543 176.499 174.900 0.094 0.000 1.121 462 G CA 0.612 45.779 45.100 0.112 0.000 0.766 462 G HN 0.229 nan 8.290 nan 0.000 0.553 463 V N 1.096 121.073 119.914 0.105 0.000 2.720 463 V HA -0.097 4.023 4.120 0.000 0.000 0.256 463 V C 3.060 179.169 176.094 0.025 0.000 1.082 463 V CA 1.621 63.958 62.300 0.062 0.000 1.101 463 V CB -0.449 31.412 31.823 0.063 0.000 0.693 463 V HN 0.457 nan 8.190 nan 0.000 0.479 464 A N -0.591 122.252 122.820 0.039 0.000 2.206 464 A HA 0.153 4.473 4.320 0.000 0.000 0.211 464 A C 1.054 178.573 177.584 -0.108 0.000 1.158 464 A CA 0.040 52.019 52.037 -0.097 0.000 0.761 464 A CB -0.501 18.340 19.000 -0.264 0.000 0.801 464 A HN 0.504 nan 8.150 nan 0.000 0.473 465 I N 1.258 121.814 120.570 -0.024 0.000 2.821 465 I HA -0.094 4.077 4.170 0.000 0.000 0.294 465 I C 0.079 176.170 176.117 -0.043 0.000 1.210 465 I CA 0.475 61.759 61.300 -0.026 0.000 1.430 465 I CB 0.078 38.078 38.000 0.000 0.000 1.356 465 I HN 0.304 nan 8.210 nan 0.000 0.563 466 D N 2.990 123.358 120.400 -0.053 0.000 3.079 466 D HA -0.164 4.476 4.640 0.000 0.000 0.214 466 D C 0.074 176.351 176.300 -0.039 0.000 1.145 466 D CA 0.940 54.915 54.000 -0.042 0.000 0.958 466 D CB -0.582 40.204 40.800 -0.023 0.000 1.117 466 D HN 0.482 nan 8.370 nan 0.000 0.416 467 Q N -0.913 118.842 119.800 -0.074 0.000 2.259 467 Q HA 0.302 4.643 4.340 0.000 0.000 0.246 467 Q C 1.095 177.069 176.000 -0.043 0.000 0.920 467 Q CA -0.418 55.353 55.803 -0.053 0.000 0.895 467 Q CB 0.580 29.259 28.738 -0.099 0.000 1.220 467 Q HN 0.153 nan 8.270 nan 0.000 0.439 468 F N 2.229 122.107 119.950 -0.120 0.000 2.146 468 F HA -0.086 4.442 4.527 0.000 0.000 0.298 468 F C 0.359 176.065 175.800 -0.157 0.000 1.096 468 F CA 0.756 58.680 58.000 -0.126 0.000 1.275 468 F CB 0.429 39.369 39.000 -0.099 0.000 1.008 468 F HN 0.506 nan 8.300 nan 0.000 0.480 469 L N -2.572 118.602 121.223 -0.082 0.000 2.600 469 L HA 0.747 5.088 4.340 0.000 0.000 0.257 469 L C -1.499 175.285 176.870 -0.143 0.000 1.048 469 L CA -1.435 53.290 54.840 -0.193 0.000 0.869 469 L CB 1.603 43.605 42.059 -0.094 0.000 1.482 469 L HN -0.381 nan 8.230 nan 0.000 0.408 470 V N 0.462 120.276 119.914 -0.166 0.000 2.876 470 V HA 0.779 4.899 4.120 0.000 0.000 0.312 470 V C -0.950 175.069 176.094 -0.125 0.000 1.085 470 V CA -0.617 61.575 62.300 -0.180 0.000 0.945 470 V CB 2.461 34.111 31.823 -0.289 0.000 1.017 470 V HN 0.664 nan 8.190 nan 0.000 0.428 471 V N 4.096 123.909 119.914 -0.169 0.000 2.378 471 V HA 0.466 4.586 4.120 0.000 0.000 0.288 471 V C -0.905 175.107 176.094 -0.137 0.000 1.016 471 V CA -0.437 61.807 62.300 -0.092 0.000 0.840 471 V CB 1.411 33.195 31.823 -0.065 0.000 0.994 471 V HN 0.673 nan 8.190 nan 0.000 0.431 472 F N 3.115 123.139 119.950 0.123 0.000 2.377 472 F HA 0.416 4.944 4.527 0.000 0.000 0.360 472 F C 0.656 176.479 175.800 0.039 0.000 1.147 472 F CA -0.439 57.618 58.000 0.095 0.000 1.170 472 F CB 0.807 39.871 39.000 0.106 0.000 1.339 472 F HN 0.519 nan 8.300 nan 0.000 0.552 473 E N 2.698 122.989 120.200 0.152 0.000 2.313 473 E HA 0.065 4.415 4.350 0.000 0.000 0.276 473 E C -0.030 176.622 176.600 0.088 0.000 1.031 473 E CA -0.099 56.353 56.400 0.086 0.000 0.857 473 E CB 0.448 30.176 29.700 0.046 0.000 1.040 473 E HN 0.420 nan 8.360 nan 0.000 0.408 474 D N 2.847 123.288 120.400 0.068 0.000 2.802 474 D HA -0.162 4.478 4.640 0.000 0.000 0.229 474 D C -0.702 175.636 176.300 0.063 0.000 1.203 474 D CA 0.975 55.016 54.000 0.069 0.000 0.712 474 D CB -0.767 40.067 40.800 0.057 0.000 0.973 474 D HN 0.317 nan 8.370 nan 0.000 0.407 475 V N -0.486 119.463 119.914 0.058 0.000 2.508 475 V HA 0.341 4.461 4.120 0.000 0.000 0.281 475 V C 0.612 176.646 176.094 -0.099 0.000 1.041 475 V CA -0.339 61.959 62.300 -0.004 0.000 1.016 475 V CB 1.237 33.057 31.823 -0.004 0.000 0.984 475 V HN 0.100 nan 8.190 nan 0.000 0.478 476 K N 4.348 124.619 120.400 -0.215 0.000 2.156 476 K HA 0.720 5.040 4.320 0.000 0.000 0.271 476 K C 0.497 176.668 176.600 -0.714 0.000 0.995 476 K CA 0.127 56.073 56.287 -0.567 0.000 0.890 476 K CB 1.837 34.153 32.500 -0.308 0.000 1.073 476 K HN 1.019 nan 8.250 nan 0.000 0.454 477 G N 0.448 108.425 108.800 -1.370 0.000 2.938 477 G HA2 0.439 4.400 3.960 0.000 0.000 0.258 477 G HA3 0.439 4.400 3.960 0.000 0.000 0.258 477 G C -0.581 174.098 174.900 -0.367 0.000 1.356 477 G CA -0.581 44.137 45.100 -0.637 0.000 1.052 477 G HN 0.576 nan 8.290 nan 0.000 0.550 478 T N -3.083 111.423 114.554 -0.081 0.000 2.936 478 T HA 0.673 5.024 4.350 0.000 0.000 0.282 478 T C 0.996 175.780 174.700 0.139 0.000 1.003 478 T CA 0.645 62.760 62.100 0.026 0.000 1.005 478 T CB 1.101 69.969 68.868 0.001 0.000 1.097 478 T HN 2.359 nan 8.240 nan 0.000 0.532 479 G N 0.522 109.391 108.800 0.115 0.000 2.539 479 G HA2 0.210 4.170 3.960 0.000 0.000 0.256 479 G HA3 0.210 4.170 3.960 0.000 0.000 0.256 479 G C 0.951 175.938 174.900 0.145 0.000 1.233 479 G CA 0.622 45.786 45.100 0.107 0.000 0.936 479 G HN 2.439 nan 8.290 nan 0.000 0.571 480 G N -0.827 108.021 108.800 0.080 0.000 2.200 480 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 480 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 480 G C 0.803 175.689 174.900 -0.023 0.000 0.993 480 G CA 1.721 46.812 45.100 -0.014 0.000 0.701 480 G HN 1.346 nan 8.290 nan 0.000 0.524 481 E N 0.005 120.219 120.200 0.024 0.000 2.516 481 E HA 0.080 4.430 4.350 0.000 0.000 0.199 481 E C 2.017 178.614 176.600 -0.004 0.000 1.069 481 E CA 0.646 57.057 56.400 0.018 0.000 0.876 481 E CB 0.016 29.734 29.700 0.030 0.000 0.843 481 E HN 0.516 nan 8.360 nan 0.000 0.530 482 S N 0.477 116.168 115.700 -0.015 0.000 2.501 482 S HA 0.089 4.560 4.470 0.000 0.000 0.220 482 S C 1.286 175.866 174.600 -0.034 0.000 0.997 482 S CA 0.221 58.409 58.200 -0.019 0.000 0.919 482 S CB 0.251 63.440 63.200 -0.017 0.000 0.778 482 S HN 0.162 nan 8.310 nan 0.000 0.523 483 R N 1.390 121.857 120.500 -0.055 0.000 2.700 483 R HA 0.191 4.531 4.340 0.000 0.000 0.377 483 R C -0.562 175.696 176.300 -0.069 0.000 1.130 483 R CA -0.037 56.021 56.100 -0.070 0.000 1.055 483 R CB 0.119 30.357 30.300 -0.105 0.000 1.387 483 R HN 0.076 nan 8.270 nan 0.000 0.580 484 D N 1.094 121.468 120.400 -0.043 0.000 2.911 484 D HA -0.196 4.444 4.640 0.000 0.000 0.227 484 D C -0.894 175.387 176.300 -0.031 0.000 1.164 484 D CA 0.821 54.804 54.000 -0.027 0.000 0.782 484 D CB -0.504 40.281 40.800 -0.024 0.000 1.094 484 D HN 0.316 nan 8.370 nan 0.000 0.425 485 L N 0.923 122.113 121.223 -0.055 0.000 2.255 485 L HA 0.389 4.729 4.340 0.000 0.000 0.289 485 L C -1.929 175.006 176.870 0.109 0.000 1.046 485 L CA -1.685 53.122 54.840 -0.055 0.000 0.816 485 L CB 1.261 43.097 42.059 -0.372 0.000 1.197 485 L HN -0.194 nan 8.230 nan 0.000 0.427 486 P HA 0.015 nan 4.420 nan 0.000 0.267 486 P C -0.326 177.100 177.300 0.209 0.000 1.209 486 P CA -0.126 63.057 63.100 0.139 0.000 0.763 486 P CB 0.663 32.420 31.700 0.095 0.000 0.816 487 S N 2.040 117.823 115.700 0.139 0.000 2.592 487 S HA 0.717 5.188 4.470 0.000 0.000 0.271 487 S C 0.455 175.040 174.600 -0.026 0.000 1.326 487 S CA -0.118 58.127 58.200 0.075 0.000 1.024 487 S CB 1.028 64.263 63.200 0.058 0.000 0.921 487 S HN 0.594 nan 8.310 nan 0.000 0.527 488 G N 0.073 108.798 108.800 -0.125 0.000 2.749 488 G HA2 0.476 4.437 3.960 0.000 0.000 0.300 488 G HA3 0.476 4.437 3.960 0.000 0.000 0.300 488 G C -0.597 174.223 174.900 -0.133 0.000 1.352 488 G CA -0.588 44.441 45.100 -0.118 0.000 0.789 488 G HN 0.495 nan 8.290 nan 0.000 0.509 489 Q N -0.184 119.551 119.800 -0.108 0.000 2.282 489 Q HA 0.160 4.501 4.340 0.000 0.000 0.206 489 Q C 2.154 178.082 176.000 -0.119 0.000 0.878 489 Q CA 0.590 56.331 55.803 -0.103 0.000 0.944 489 Q CB 0.827 29.520 28.738 -0.075 0.000 1.100 489 Q HN 0.690 nan 8.270 nan 0.000 0.509 490 G N 1.955 110.675 108.800 -0.134 0.000 2.529 490 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 490 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 490 G C 1.393 176.202 174.900 -0.152 0.000 1.177 490 G CA 0.559 45.582 45.100 -0.128 0.000 0.773 490 G HN 0.266 nan 8.290 nan 0.000 0.573 491 I N 1.523 121.996 120.570 -0.161 0.000 2.226 491 I HA -0.116 4.055 4.170 0.000 0.000 0.245 491 I C 2.385 178.421 176.117 -0.136 0.000 1.100 491 I CA 0.905 62.124 61.300 -0.134 0.000 1.374 491 I CB -1.112 36.821 38.000 -0.113 0.000 1.057 491 I HN 0.141 nan 8.210 nan 0.000 0.413 492 N N 1.438 120.061 118.700 -0.127 0.000 2.166 492 N HA -0.164 4.576 4.740 0.000 0.000 0.186 492 N C 1.498 176.924 175.510 -0.141 0.000 1.019 492 N CA 1.100 54.080 53.050 -0.117 0.000 0.856 492 N CB -0.405 38.025 38.487 -0.095 0.000 0.993 492 N HN 0.409 nan 8.380 nan 0.000 0.426 493 N N 1.152 119.760 118.700 -0.153 0.000 2.142 493 N HA -0.043 4.697 4.740 0.000 0.000 0.186 493 N C 1.930 177.285 175.510 -0.258 0.000 1.023 493 N CA 0.446 53.386 53.050 -0.182 0.000 0.852 493 N CB -0.422 37.969 38.487 -0.160 0.000 0.998 493 N HN 0.279 nan 8.380 nan 0.000 0.424 494 L N 0.497 121.547 121.223 -0.288 0.000 2.141 494 L HA -0.143 4.197 4.340 0.000 0.000 0.209 494 L C 1.704 178.388 176.870 -0.310 0.000 1.094 494 L CA 1.071 55.682 54.840 -0.382 0.000 0.763 494 L CB -0.320 41.509 42.059 -0.383 0.000 0.908 494 L HN 0.066 nan 8.230 nan 0.000 0.437 495 D N -0.253 120.009 120.400 -0.230 0.000 2.348 495 D HA -0.139 4.502 4.640 0.000 0.000 0.216 495 D C 1.653 177.848 176.300 -0.176 0.000 0.970 495 D CA 0.642 54.526 54.000 -0.193 0.000 0.889 495 D CB 0.153 40.865 40.800 -0.147 0.000 0.912 495 D HN 0.143 nan 8.370 nan 0.000 0.524 496 N N -0.428 118.156 118.700 -0.193 0.000 2.353 496 N HA 0.081 4.821 4.740 0.000 0.000 0.185 496 N C 0.320 175.700 175.510 -0.216 0.000 1.098 496 N CA 0.193 53.140 53.050 -0.173 0.000 0.872 496 N CB 0.541 38.932 38.487 -0.160 0.000 0.970 496 N HN 0.299 nan 8.380 nan 0.000 0.467 497 L N 0.621 121.670 121.223 -0.290 0.000 3.094 497 L HA 0.321 4.661 4.340 0.000 0.000 0.254 497 L C 1.426 178.189 176.870 -0.178 0.000 1.298 497 L CA -0.138 54.481 54.840 -0.368 0.000 1.050 497 L CB 0.347 42.011 42.059 -0.657 0.000 1.420 497 L HN -0.137 nan 8.230 nan 0.000 0.548 498 R N 0.763 121.189 120.500 -0.123 0.000 2.091 498 R HA -0.180 4.160 4.340 0.000 0.000 0.238 498 R C 1.707 178.005 176.300 -0.003 0.000 1.136 498 R CA 1.895 57.942 56.100 -0.088 0.000 0.959 498 R CB -0.249 30.001 30.300 -0.083 0.000 0.856 498 R HN 0.521 nan 8.270 nan 0.000 0.437 499 D N -0.287 120.151 120.400 0.063 0.000 2.310 499 D HA -0.182 4.458 4.640 0.000 0.000 0.212 499 D C 1.307 177.661 176.300 0.090 0.000 0.965 499 D CA 1.135 55.180 54.000 0.075 0.000 0.879 499 D CB -0.291 40.546 40.800 0.062 0.000 0.921 499 D HN 0.265 nan 8.370 nan 0.000 0.510 500 Y N 0.927 121.149 120.300 -0.130 0.000 2.206 500 Y HA 0.141 4.691 4.550 0.000 0.000 0.292 500 Y C 2.602 178.528 175.900 0.043 0.000 1.123 500 Y CA 0.467 58.459 58.100 -0.182 0.000 1.142 500 Y CB -0.520 37.562 38.460 -0.629 0.000 1.006 500 Y HN -0.096 nan 8.280 nan 0.000 0.518 501 L N -0.511 120.776 121.223 0.106 0.000 2.093 501 L HA -0.191 4.149 4.340 0.000 0.000 0.208 501 L C 1.815 178.819 176.870 0.222 0.000 1.085 501 L CA 1.224 56.111 54.840 0.079 0.000 0.755 501 L CB -0.517 41.406 42.059 -0.227 0.000 0.904 501 L HN 0.133 nan 8.230 nan 0.000 0.435 502 D N 0.662 121.136 120.400 0.123 0.000 2.117 502 D HA -0.111 4.529 4.640 0.000 0.000 0.197 502 D C 1.705 178.088 176.300 0.138 0.000 0.987 502 D CA 1.532 55.598 54.000 0.111 0.000 0.829 502 D CB -0.335 40.498 40.800 0.055 0.000 0.961 502 D HN 0.375 nan 8.370 nan 0.000 0.460 503 G N -0.283 108.602 108.800 0.142 0.000 2.198 503 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 503 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 503 G C 1.136 176.072 174.900 0.060 0.000 1.025 503 G CA 0.861 46.032 45.100 0.118 0.000 0.769 503 G HN 0.341 nan 8.290 nan 0.000 0.507 504 S N -1.670 114.056 115.700 0.044 0.000 2.452 504 S HA 0.340 4.810 4.470 0.000 0.000 0.225 504 S C 1.283 175.889 174.600 0.009 0.000 1.057 504 S CA 0.933 59.147 58.200 0.024 0.000 0.949 504 S CB 0.334 63.547 63.200 0.022 0.000 0.836 504 S HN 1.494 nan 8.310 nan 0.000 0.518 505 V N 0.605 120.519 119.914 0.001 0.000 2.732 505 V HA 0.577 4.697 4.120 0.000 0.000 0.310 505 V C -0.724 175.350 176.094 -0.032 0.000 1.053 505 V CA -1.300 60.992 62.300 -0.014 0.000 0.957 505 V CB 1.258 33.071 31.823 -0.016 0.000 1.018 505 V HN 0.058 nan 8.190 nan 0.000 0.452 506 K N 2.054 122.432 120.400 -0.037 0.000 2.326 506 K HA 0.561 4.881 4.320 0.000 0.000 0.275 506 K C -0.180 176.362 176.600 -0.096 0.000 1.018 506 K CA -0.316 55.939 56.287 -0.053 0.000 0.962 506 K CB 1.512 33.989 32.500 -0.038 0.000 0.953 506 K HN 0.842 nan 8.250 nan 0.000 0.475 507 V N -0.830 118.987 119.914 -0.161 0.000 3.096 507 V HA 0.411 4.531 4.120 0.000 0.000 0.319 507 V C -0.508 175.496 176.094 -0.150 0.000 1.103 507 V CA -1.206 60.931 62.300 -0.271 0.000 1.016 507 V CB 1.756 33.097 31.823 -0.804 0.000 1.090 507 V HN 0.633 nan 8.190 nan 0.000 0.449 508 N N 2.353 120.998 118.700 -0.093 0.000 2.546 508 N HA 0.486 5.227 4.740 0.000 0.000 0.238 508 N C -0.970 174.563 175.510 0.037 0.000 0.984 508 N CA -0.157 52.884 53.050 -0.014 0.000 0.935 508 N CB 1.601 40.089 38.487 0.002 0.000 1.122 508 N HN 0.636 nan 8.380 nan 0.000 0.510 509 L N 0.948 122.198 121.223 0.044 0.000 2.292 509 L HA 0.354 4.694 4.340 0.000 0.000 0.284 509 L C 0.857 177.742 176.870 0.025 0.000 1.065 509 L CA -0.481 54.410 54.840 0.085 0.000 0.806 509 L CB 1.257 43.389 42.059 0.121 0.000 1.175 509 L HN 0.386 nan 8.230 nan 0.000 0.431 510 E N 4.378 124.572 120.200 -0.010 0.000 2.231 510 E HA 0.331 4.681 4.350 0.000 0.000 0.277 510 E C -0.946 175.577 176.600 -0.128 0.000 0.999 510 E CA -0.735 55.608 56.400 -0.096 0.000 0.827 510 E CB 1.472 31.058 29.700 -0.190 0.000 1.101 510 E HN 0.437 nan 8.360 nan 0.000 0.393 511 K N 4.198 124.530 120.400 -0.113 0.000 2.731 511 K HA 0.116 4.436 4.320 0.000 0.000 0.257 511 K C -1.521 175.040 176.600 -0.064 0.000 1.032 511 K CA -0.482 55.755 56.287 -0.083 0.000 0.983 511 K CB 0.553 33.036 32.500 -0.029 0.000 1.248 511 K HN 0.609 nan 8.250 nan 0.000 0.484 512 K N 4.409 124.764 120.400 -0.075 0.000 3.466 512 K HA -0.141 4.179 4.320 0.000 0.000 0.276 512 K C -0.840 175.782 176.600 0.035 0.000 1.128 512 K CA 1.126 57.390 56.287 -0.038 0.000 0.829 512 K CB -1.814 30.671 32.500 -0.026 0.000 1.334 512 K HN 1.125 nan 8.250 nan 0.000 0.461 513 H N -2.480 116.560 119.070 -0.051 0.000 2.921 513 H HA -0.239 4.317 4.556 0.000 0.000 0.281 513 H C -0.552 174.748 175.328 -0.048 0.000 1.165 513 H CA 0.936 56.972 56.048 -0.021 0.000 1.151 513 H CB -0.539 29.249 29.762 0.045 0.000 1.311 513 H HN 0.344 nan 8.280 nan 0.000 0.361 514 L N 0.743 121.979 121.223 0.022 0.000 2.643 514 L HA 0.275 4.615 4.340 0.000 0.000 0.257 514 L C -1.125 175.725 176.870 -0.033 0.000 0.922 514 L CA -0.643 54.196 54.840 -0.003 0.000 0.909 514 L CB 1.356 43.428 42.059 0.021 0.000 1.424 514 L HN 0.038 nan 8.230 nan 0.000 0.422 515 N N 4.439 123.121 118.700 -0.029 0.000 2.410 515 N HA 0.061 4.801 4.740 0.000 0.000 0.281 515 N C 0.212 175.714 175.510 -0.014 0.000 1.241 515 N CA -0.077 52.959 53.050 -0.024 0.000 0.998 515 N CB 0.676 39.155 38.487 -0.013 0.000 1.376 515 N HN 0.456 nan 8.380 nan 0.000 0.490 516 K N 1.092 121.483 120.400 -0.015 0.000 2.486 516 K HA 0.021 4.341 4.320 0.000 0.000 0.194 516 K C 0.539 177.136 176.600 -0.005 0.000 1.033 516 K CA 0.380 56.663 56.287 -0.008 0.000 1.004 516 K CB 0.332 32.826 32.500 -0.009 0.000 0.798 516 K HN 0.453 nan 8.250 nan 0.000 0.495 517 R N -0.499 119.999 120.500 -0.003 0.000 2.647 517 R HA 0.116 4.456 4.340 0.000 0.000 0.260 517 R C -1.572 174.726 176.300 -0.004 0.000 1.154 517 R CA -0.003 56.095 56.100 -0.003 0.000 1.029 517 R CB 1.175 31.473 30.300 -0.003 0.000 1.262 517 R HN -0.211 nan 8.270 nan 0.000 0.437 518 T N 4.726 119.274 114.554 -0.011 0.000 2.743 518 T HA 0.407 4.757 4.350 0.000 0.000 0.292 518 T C -0.987 173.700 174.700 -0.022 0.000 0.972 518 T CA -0.385 61.703 62.100 -0.019 0.000 0.967 518 T CB 1.109 69.965 68.868 -0.020 0.000 0.926 518 T HN 0.599 nan 8.240 nan 0.000 0.459 519 Q N 2.225 122.009 119.800 -0.028 0.000 2.630 519 Q HA 0.539 4.880 4.340 0.000 0.000 0.295 519 Q C -1.353 174.632 176.000 -0.026 0.000 0.944 519 Q CA -1.210 54.578 55.803 -0.027 0.000 0.766 519 Q CB 0.893 29.615 28.738 -0.026 0.000 1.471 519 Q HN 0.277 nan 8.270 nan 0.000 0.416 520 I N 2.052 122.609 120.570 -0.021 0.000 2.533 520 I HA 0.129 4.299 4.170 0.000 0.000 0.284 520 I C 0.116 176.253 176.117 0.035 0.000 1.109 520 I CA 0.060 61.361 61.300 0.001 0.000 1.412 520 I CB -0.417 37.576 38.000 -0.012 0.000 1.396 520 I HN 0.641 nan 8.210 nan 0.000 0.543 521 F N 9.791 129.693 119.950 -0.079 0.000 2.518 521 F HA 0.223 4.750 4.527 0.000 0.000 0.359 521 F C -1.604 174.219 175.800 0.039 0.000 1.118 521 F CA -1.406 56.586 58.000 -0.014 0.000 1.287 521 F CB 0.229 39.248 39.000 0.032 0.000 1.132 521 F HN 0.346 nan 8.300 nan 0.000 0.587 522 P HA 0.151 nan 4.420 nan 0.000 0.272 522 P C -2.786 174.425 177.300 -0.147 0.000 1.230 522 P CA -1.139 61.754 63.100 -0.345 0.000 0.788 522 P CB 0.326 31.754 31.700 -0.453 0.000 0.949 523 P HA 0.371 nan 4.420 nan 0.000 0.289 523 P C 0.169 177.021 177.300 -0.746 0.000 1.299 523 P CA 0.253 63.054 63.100 -0.499 0.000 0.766 523 P CB 0.712 32.143 31.700 -0.449 0.000 1.226 524 G N -1.290 106.801 108.800 -1.181 0.000 2.455 524 G HA2 0.368 4.328 3.960 0.000 0.000 0.223 524 G HA3 0.368 4.328 3.960 0.000 0.000 0.223 524 G C -1.744 173.027 174.900 -0.215 0.000 1.226 524 G CA -0.570 44.205 45.100 -0.542 0.000 0.948 524 G HN 0.461 nan 8.290 nan 0.000 0.478 525 I N -0.283 120.354 120.570 0.112 0.000 2.828 525 I HA 0.668 4.838 4.170 0.000 0.000 0.302 525 I C -0.744 175.524 176.117 0.252 0.000 1.101 525 I CA -1.245 60.105 61.300 0.085 0.000 1.031 525 I CB 2.559 40.333 38.000 -0.377 0.000 1.231 525 I HN 0.313 nan 8.210 nan 0.000 0.427 526 V N 2.216 122.180 119.914 0.084 0.000 2.577 526 V HA 0.513 4.633 4.120 0.000 0.000 0.303 526 V C -0.265 175.795 176.094 -0.055 0.000 1.042 526 V CA -0.488 61.876 62.300 0.107 0.000 0.872 526 V CB 2.139 33.990 31.823 0.047 0.000 0.998 526 V HN 0.878 nan 8.190 nan 0.000 0.423 527 T N 3.492 118.050 114.554 0.007 0.000 2.856 527 T HA 0.931 5.281 4.350 0.000 0.000 0.283 527 T C -0.654 174.082 174.700 0.061 0.000 1.008 527 T CA -0.673 61.439 62.100 0.020 0.000 0.997 527 T CB 1.814 70.683 68.868 0.003 0.000 0.992 527 T HN 0.890 nan 8.240 nan 0.000 0.454 528 M N 0.879 120.527 119.600 0.080 0.000 2.732 528 M HA 0.519 4.999 4.480 0.000 0.000 0.272 528 M C -1.528 174.855 176.300 0.139 0.000 1.203 528 M CA -1.015 54.366 55.300 0.135 0.000 0.841 528 M CB 1.260 33.961 32.600 0.167 0.000 1.685 528 M HN 0.523 nan 8.290 nan 0.000 0.492 529 N N -0.015 118.805 118.700 0.199 0.000 2.374 529 N HA 0.202 4.943 4.740 0.000 0.000 0.284 529 N C -0.856 174.660 175.510 0.009 0.000 1.280 529 N CA -0.671 52.408 53.050 0.047 0.000 0.963 529 N CB 0.466 38.915 38.487 -0.063 0.000 1.141 529 N HN 0.662 nan 8.380 nan 0.000 0.565 530 E N 0.366 120.483 120.200 -0.138 0.000 2.467 530 E HA 0.020 4.370 4.350 0.000 0.000 0.321 530 E C -0.976 175.531 176.600 -0.154 0.000 1.388 530 E CA 0.146 56.486 56.400 -0.100 0.000 1.508 530 E CB -0.245 29.402 29.700 -0.088 0.000 1.250 530 E HN 0.351 nan 8.360 nan 0.000 0.500 531 Y N -0.130 120.188 120.300 0.029 0.000 2.432 531 Y HA 0.172 4.722 4.550 0.000 0.000 0.322 531 Y C 1.036 176.956 175.900 0.034 0.000 1.246 531 Y CA -0.785 57.331 58.100 0.026 0.000 1.268 531 Y CB 1.208 39.682 38.460 0.024 0.000 1.276 531 Y HN 0.025 nan 8.280 nan 0.000 0.499 532 S N 0.550 116.373 115.700 0.205 0.000 2.565 532 S HA 0.452 4.922 4.470 0.000 0.000 0.276 532 S C -0.942 173.729 174.600 0.119 0.000 1.326 532 S CA -0.596 57.678 58.200 0.124 0.000 1.045 532 S CB 0.144 63.395 63.200 0.085 0.000 0.918 532 S HN 0.394 nan 8.310 nan 0.000 0.505 533 V N 7.082 127.058 119.914 0.104 0.000 2.409 533 V HA 0.394 4.514 4.120 0.000 0.000 0.291 533 V C -2.143 173.979 176.094 0.046 0.000 1.020 533 V CA -1.776 60.583 62.300 0.097 0.000 0.848 533 V CB 1.209 33.136 31.823 0.174 0.000 0.990 533 V HN 0.790 nan 8.190 nan 0.000 0.430 534 P HA 0.110 nan 4.420 nan 0.000 0.266 534 P C 0.772 178.051 177.300 -0.036 0.000 1.195 534 P CA -0.354 62.733 63.100 -0.021 0.000 0.768 534 P CB 0.541 32.213 31.700 -0.047 0.000 0.838 535 K N 0.761 121.143 120.400 -0.029 0.000 2.147 535 K HA -0.166 4.154 4.320 0.000 0.000 0.205 535 K C 1.312 177.871 176.600 -0.069 0.000 1.049 535 K CA 1.977 58.244 56.287 -0.034 0.000 0.936 535 K CB -1.071 31.416 32.500 -0.021 0.000 0.722 535 K HN 0.482 nan 8.250 nan 0.000 0.446 536 T N -0.027 114.479 114.554 -0.080 0.000 2.788 536 T HA -0.140 4.211 4.350 0.000 0.000 0.268 536 T C 1.814 176.411 174.700 -0.172 0.000 1.044 536 T CA 1.042 63.080 62.100 -0.104 0.000 1.139 536 T CB -0.273 68.540 68.868 -0.092 0.000 0.867 536 T HN 0.208 nan 8.240 nan 0.000 0.454 537 L N 0.836 121.933 121.223 -0.210 0.000 2.131 537 L HA 0.241 4.582 4.340 0.000 0.000 0.206 537 L C 2.639 179.152 176.870 -0.594 0.000 1.087 537 L CA 1.536 56.149 54.840 -0.379 0.000 0.767 537 L CB -0.990 40.890 42.059 -0.299 0.000 0.917 537 L HN 0.178 nan 8.230 nan 0.000 0.441 538 Q N 0.048 119.669 119.800 -0.299 0.000 2.234 538 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 538 Q C 2.030 177.935 176.000 -0.158 0.000 0.980 538 Q CA 1.668 57.380 55.803 -0.152 0.000 0.869 538 Q CB -0.353 28.400 28.738 0.026 0.000 0.912 538 Q HN 0.587 nan 8.270 nan 0.000 0.436 539 A N -0.092 122.627 122.820 -0.169 0.000 2.172 539 A HA -0.107 4.213 4.320 0.000 0.000 0.216 539 A C 1.479 179.003 177.584 -0.100 0.000 1.154 539 A CA 0.930 52.910 52.037 -0.096 0.000 0.701 539 A CB -0.213 18.741 19.000 -0.078 0.000 0.789 539 A HN 0.233 nan 8.150 nan 0.000 0.465 540 R N -1.057 119.290 120.500 -0.256 0.000 2.300 540 R HA 0.202 4.542 4.340 0.000 0.000 0.199 540 R C -0.594 175.768 176.300 0.103 0.000 0.920 540 R CA -0.014 55.998 56.100 -0.146 0.000 1.046 540 R CB -0.447 29.676 30.300 -0.296 0.000 0.984 540 R HN 0.569 nan 8.270 nan 0.000 0.493 541 F N 1.621 121.646 119.950 0.126 0.000 2.350 541 F HA 0.096 4.623 4.527 0.000 0.000 0.365 541 F C 1.764 177.633 175.800 0.115 0.000 1.122 541 F CA -0.989 57.113 58.000 0.170 0.000 1.139 541 F CB 1.323 40.406 39.000 0.137 0.000 1.220 541 F HN -0.299 nan 8.300 nan 0.000 0.499 542 V N 0.199 120.304 119.914 0.319 0.000 2.667 542 V HA 0.007 4.127 4.120 0.000 0.000 0.252 542 V C 0.530 176.617 176.094 -0.012 0.000 1.065 542 V CA 1.016 63.405 62.300 0.148 0.000 1.083 542 V CB -0.586 31.334 31.823 0.162 0.000 0.692 542 V HN 0.671 nan 8.190 nan 0.000 0.468 543 K N 0.426 120.752 120.400 -0.123 0.000 2.501 543 K HA 0.464 4.784 4.320 0.000 0.000 0.252 543 K C -1.328 175.154 176.600 -0.196 0.000 0.934 543 K CA -0.546 55.518 56.287 -0.371 0.000 0.797 543 K CB 2.346 34.184 32.500 -1.104 0.000 1.270 543 K HN 0.349 nan 8.250 nan 0.000 0.431 544 Q N 5.300 125.030 119.800 -0.118 0.000 2.325 544 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 544 Q C -1.393 174.594 176.000 -0.022 0.000 1.020 544 Q CA -0.661 55.140 55.803 -0.003 0.000 0.785 544 Q CB 1.243 30.006 28.738 0.041 0.000 1.259 544 Q HN 0.588 nan 8.270 nan 0.000 0.452 545 I N 3.554 124.170 120.570 0.078 0.000 2.354 545 I HA 0.287 4.458 4.170 0.000 0.000 0.292 545 I C -0.694 175.456 176.117 0.055 0.000 0.989 545 I CA -0.796 60.479 61.300 -0.042 0.000 1.188 545 I CB 1.595 39.492 38.000 -0.173 0.000 1.342 545 I HN 0.523 nan 8.210 nan 0.000 0.457 546 D N 7.015 127.383 120.400 -0.054 0.000 2.317 546 D HA 0.311 4.951 4.640 0.000 0.000 0.234 546 D C -0.546 175.724 176.300 -0.050 0.000 1.112 546 D CA -0.066 53.956 54.000 0.037 0.000 0.840 546 D CB 1.264 42.062 40.800 -0.004 0.000 1.078 546 D HN 0.081 nan 8.370 nan 0.000 0.486 547 F N 1.624 121.519 119.950 -0.092 0.000 2.379 547 F HA 0.407 4.934 4.527 0.001 0.000 0.332 547 F C 1.177 176.922 175.800 -0.092 0.000 1.096 547 F CA -0.408 57.525 58.000 -0.112 0.000 1.105 547 F CB 1.088 40.025 39.000 -0.106 0.000 1.189 547 F HN -0.083 nan 8.300 nan 0.000 0.515 548 R N 2.027 122.548 120.500 0.035 0.000 2.621 548 R HA 0.423 4.763 4.340 0.000 0.000 0.284 548 R C -2.793 173.471 176.300 -0.061 0.000 0.998 548 R CA -1.963 54.124 56.100 -0.021 0.000 0.895 548 R CB 1.979 32.239 30.300 -0.066 0.000 1.195 548 R HN 0.301 nan 8.270 nan 0.000 0.450 549 P HA 0.091 nan 4.420 nan 0.000 0.269 549 P C -1.162 176.023 177.300 -0.192 0.000 1.209 549 P CA -0.127 62.910 63.100 -0.105 0.000 0.776 549 P CB 0.636 32.288 31.700 -0.080 0.000 0.876 550 K N 2.059 122.280 120.400 -0.299 0.000 2.507 550 K HA 0.189 4.509 4.320 0.000 0.000 0.252 550 K C 0.126 176.424 176.600 -0.503 0.000 0.943 550 K CA -0.613 55.371 56.287 -0.504 0.000 0.808 550 K CB 1.879 33.829 32.500 -0.916 0.000 1.142 550 K HN 0.299 nan 8.250 nan 0.000 0.426 551 D N 1.576 121.753 120.400 -0.371 0.000 2.133 551 D HA -0.217 4.423 4.640 0.000 0.000 0.195 551 D C 1.745 177.816 176.300 -0.382 0.000 0.997 551 D CA 1.996 55.777 54.000 -0.365 0.000 0.840 551 D CB -0.029 40.683 40.800 -0.147 0.000 0.947 551 D HN 0.661 nan 8.370 nan 0.000 0.452 552 Y N 0.550 120.785 120.300 -0.107 0.000 2.274 552 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 552 Y C 2.281 178.162 175.900 -0.032 0.000 1.145 552 Y CA 0.511 58.593 58.100 -0.029 0.000 1.203 552 Y CB -1.049 37.383 38.460 -0.046 0.000 0.984 552 Y HN -0.086 nan 8.280 nan 0.000 0.533 553 L N 0.686 121.760 121.223 -0.248 0.000 2.056 553 L HA -0.154 4.186 4.340 0.000 0.000 0.207 553 L C 2.804 179.792 176.870 0.197 0.000 1.078 553 L CA 1.946 56.786 54.840 -0.000 0.000 0.749 553 L CB -0.561 41.335 42.059 -0.271 0.000 0.901 553 L HN 0.257 nan 8.230 nan 0.000 0.433 554 K N -0.544 119.829 120.400 -0.045 0.000 2.026 554 K HA -0.204 4.116 4.320 0.000 0.000 0.208 554 K C 2.239 178.828 176.600 -0.017 0.000 1.048 554 K CA 1.387 57.631 56.287 -0.071 0.000 0.929 554 K CB -0.091 32.265 32.500 -0.240 0.000 0.713 554 K HN 0.314 nan 8.250 nan 0.000 0.439 555 H N 0.391 119.493 119.070 0.053 0.000 2.387 555 H HA -0.138 4.418 4.556 0.000 0.000 0.299 555 H C 2.478 177.838 175.328 0.053 0.000 1.090 555 H CA 1.249 57.323 56.048 0.043 0.000 1.332 555 H CB -0.916 28.872 29.762 0.044 0.000 1.386 555 H HN 0.407 nan 8.280 nan 0.000 0.516 556 C N 0.979 120.408 119.300 0.214 0.000 2.413 556 C HA -0.113 4.347 4.460 0.000 0.000 0.277 556 C C 2.885 177.921 174.990 0.076 0.000 1.228 556 C CA 0.613 59.732 59.018 0.169 0.000 1.731 556 C CB -1.371 26.528 27.740 0.265 0.000 2.042 556 C HN 0.441 nan 8.230 nan 0.000 0.468 557 L N 0.677 121.932 121.223 0.054 0.000 2.042 557 L HA -0.171 4.169 4.340 0.000 0.000 0.210 557 L C 2.711 179.523 176.870 -0.096 0.000 1.076 557 L CA 2.145 56.910 54.840 -0.124 0.000 0.749 557 L CB -0.914 41.043 42.059 -0.170 0.000 0.893 557 L HN 0.488 nan 8.230 nan 0.000 0.432 558 E N 0.123 120.316 120.200 -0.012 0.000 2.209 558 E HA -0.212 4.139 4.350 0.000 0.000 0.196 558 E C 1.683 178.281 176.600 -0.004 0.000 0.993 558 E CA 0.938 57.340 56.400 0.003 0.000 0.819 558 E CB -0.049 29.689 29.700 0.063 0.000 0.745 558 E HN 0.493 nan 8.360 nan 0.000 0.477 559 R N -0.234 120.267 120.500 0.002 0.000 2.468 559 R HA 0.200 4.540 4.340 0.000 0.000 0.280 559 R C 0.105 176.400 176.300 -0.008 0.000 0.963 559 R CA 0.024 56.131 56.100 0.011 0.000 1.083 559 R CB 0.921 31.242 30.300 0.034 0.000 1.200 559 R HN -0.121 nan 8.270 nan 0.000 0.541 560 S N 0.211 115.844 115.700 -0.113 0.000 2.828 560 S HA 0.092 4.562 4.470 0.000 0.000 0.240 560 S C 0.121 174.409 174.600 -0.519 0.000 0.912 560 S CA -0.442 57.569 58.200 -0.315 0.000 1.100 560 S CB 0.816 63.766 63.200 -0.416 0.000 1.271 560 S HN 0.156 nan 8.310 nan 0.000 0.476 561 E N 1.432 121.497 120.200 -0.226 0.000 2.208 561 E HA -0.240 4.111 4.350 0.000 0.000 0.202 561 E C 1.406 177.884 176.600 -0.203 0.000 1.014 561 E CA 1.874 58.164 56.400 -0.183 0.000 0.819 561 E CB -0.663 29.006 29.700 -0.052 0.000 0.735 561 E HN 0.847 nan 8.360 nan 0.000 0.469 562 F N -0.170 119.726 119.950 -0.090 0.000 2.250 562 F HA -0.081 4.446 4.527 0.000 0.000 0.301 562 F C 1.666 177.358 175.800 -0.181 0.000 1.077 562 F CA 0.804 58.741 58.000 -0.105 0.000 1.348 562 F CB -0.618 38.339 39.000 -0.071 0.000 1.040 562 F HN -0.069 nan 8.300 nan 0.000 0.509 563 L N -0.049 120.692 121.223 -0.804 0.000 2.191 563 L HA -0.147 4.193 4.340 0.000 0.000 0.212 563 L C 2.337 178.944 176.870 -0.437 0.000 1.103 563 L CA 1.021 55.482 54.840 -0.630 0.000 0.769 563 L CB -0.429 41.148 42.059 -0.804 0.000 0.908 563 L HN 0.338 nan 8.230 nan 0.000 0.438 564 L N -1.473 119.534 121.223 -0.360 0.000 2.269 564 L HA -0.020 4.320 4.340 0.000 0.000 0.200 564 L C 2.366 179.142 176.870 -0.156 0.000 1.069 564 L CA 0.426 55.109 54.840 -0.260 0.000 0.804 564 L CB -0.260 41.656 42.059 -0.239 0.000 0.987 564 L HN 0.128 nan 8.230 nan 0.000 0.468 565 E N 0.843 120.977 120.200 -0.111 0.000 2.118 565 E HA -0.227 4.123 4.350 0.000 0.000 0.195 565 E C 1.375 177.961 176.600 -0.023 0.000 0.992 565 E CA 1.146 57.520 56.400 -0.044 0.000 0.804 565 E CB 0.029 29.727 29.700 -0.002 0.000 0.741 565 E HN 0.371 nan 8.360 nan 0.000 0.458 566 K N 0.196 120.577 120.400 -0.032 0.000 2.410 566 K HA 0.178 4.498 4.320 0.000 0.000 0.200 566 K C -0.335 176.220 176.600 -0.076 0.000 1.023 566 K CA -0.161 56.119 56.287 -0.012 0.000 1.149 566 K CB 0.431 32.945 32.500 0.024 0.000 0.859 566 K HN -0.022 nan 8.250 nan 0.000 0.514 567 R N 0.566 120.995 120.500 -0.119 0.000 3.251 567 R HA -0.201 4.139 4.340 0.000 0.000 0.249 567 R C 0.581 176.748 176.300 -0.222 0.000 0.949 567 R CA 0.141 56.166 56.100 -0.126 0.000 0.645 567 R CB -2.169 28.114 30.300 -0.028 0.000 1.065 567 R HN 0.324 nan 8.270 nan 0.000 0.452 568 I N -0.099 120.219 120.570 -0.420 0.000 2.429 568 I HA -0.169 4.001 4.170 0.000 0.000 0.247 568 I C 2.314 178.223 176.117 -0.348 0.000 1.099 568 I CA 1.235 62.112 61.300 -0.706 0.000 1.422 568 I CB -0.128 37.324 38.000 -0.914 0.000 1.112 568 I HN 0.353 nan 8.210 nan 0.000 0.430 569 I N 0.052 120.439 120.570 -0.304 0.000 2.916 569 I HA -0.175 3.995 4.170 0.000 0.000 0.267 569 I C 1.736 177.819 176.117 -0.056 0.000 1.263 569 I CA 0.895 62.088 61.300 -0.179 0.000 1.471 569 I CB -0.435 37.303 38.000 -0.435 0.000 1.089 569 I HN 0.324 nan 8.210 nan 0.000 0.468 570 Q N 1.374 121.132 119.800 -0.071 0.000 2.198 570 Q HA 0.267 4.607 4.340 0.000 0.000 0.209 570 Q C 0.521 176.552 176.000 0.052 0.000 0.848 570 Q CA -0.037 55.767 55.803 0.001 0.000 0.974 570 Q CB 0.138 28.861 28.738 -0.026 0.000 1.115 570 Q HN 0.414 nan 8.270 nan 0.000 0.494 571 S N 0.037 115.788 115.700 0.085 0.000 2.554 571 S HA 0.508 4.979 4.470 0.000 0.000 0.278 571 S C 1.121 175.836 174.600 0.192 0.000 1.242 571 S CA 0.042 58.353 58.200 0.187 0.000 1.051 571 S CB 1.253 64.689 63.200 0.393 0.000 0.986 571 S HN 0.370 nan 8.310 nan 0.000 0.502 572 G N 3.738 112.627 108.800 0.149 0.000 2.443 572 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 572 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 572 G C 1.170 176.120 174.900 0.084 0.000 1.131 572 G CA 0.466 45.628 45.100 0.103 0.000 0.775 572 G HN 0.774 nan 8.290 nan 0.000 0.547 573 I N 1.149 121.793 120.570 0.124 0.000 2.394 573 I HA -0.115 4.055 4.170 0.000 0.000 0.251 573 I C 3.175 179.409 176.117 0.195 0.000 1.136 573 I CA 0.721 62.054 61.300 0.056 0.000 1.425 573 I CB -0.042 37.898 38.000 -0.100 0.000 1.079 573 I HN 0.239 nan 8.210 nan 0.000 0.425 574 A N 0.919 123.971 122.820 0.386 0.000 1.898 574 A HA -0.125 4.195 4.320 0.000 0.000 0.216 574 A C 2.265 179.977 177.584 0.213 0.000 1.181 574 A CA 1.250 53.508 52.037 0.367 0.000 0.620 574 A CB -0.662 18.523 19.000 0.308 0.000 0.819 574 A HN 0.373 nan 8.150 nan 0.000 0.442 575 L N -1.096 120.226 121.223 0.164 0.000 2.156 575 L HA -0.103 4.237 4.340 0.000 0.000 0.208 575 L C 2.487 179.406 176.870 0.082 0.000 1.095 575 L CA 0.711 55.632 54.840 0.135 0.000 0.770 575 L CB -0.453 41.681 42.059 0.124 0.000 0.914 575 L HN 0.423 nan 8.230 nan 0.000 0.439 576 L N -0.048 121.166 121.223 -0.015 0.000 2.093 576 L HA -0.147 4.193 4.340 0.000 0.000 0.208 576 L C 2.263 179.108 176.870 -0.042 0.000 1.085 576 L CA 1.604 56.357 54.840 -0.145 0.000 0.755 576 L CB -0.406 41.453 42.059 -0.334 0.000 0.904 576 L HN 0.099 nan 8.230 nan 0.000 0.435 577 L N -1.305 119.917 121.223 -0.003 0.000 2.083 577 L HA -0.241 4.099 4.340 0.000 0.000 0.209 577 L C 2.610 179.564 176.870 0.140 0.000 1.083 577 L CA 1.768 56.627 54.840 0.032 0.000 0.752 577 L CB -0.409 41.681 42.059 0.052 0.000 0.899 577 L HN 0.413 nan 8.230 nan 0.000 0.433 578 M N -0.318 119.393 119.600 0.186 0.000 2.086 578 M HA -0.234 4.246 4.480 0.000 0.000 0.261 578 M C 2.261 178.813 176.300 0.421 0.000 1.067 578 M CA 1.837 57.328 55.300 0.317 0.000 1.116 578 M CB -0.036 32.738 32.600 0.289 0.000 1.348 578 M HN 0.179 nan 8.290 nan 0.000 0.407 579 L N 0.185 121.598 121.223 0.318 0.000 2.046 579 L HA -0.239 4.101 4.340 0.000 0.000 0.208 579 L C 2.396 179.552 176.870 0.478 0.000 1.077 579 L CA 1.278 56.345 54.840 0.378 0.000 0.747 579 L CB -0.683 41.576 42.059 0.334 0.000 0.896 579 L HN 0.397 nan 8.230 nan 0.000 0.432 580 I N -1.261 119.524 120.570 0.358 0.000 2.286 580 I HA -0.339 3.831 4.170 0.000 0.000 0.248 580 I C 2.403 178.654 176.117 0.223 0.000 1.115 580 I CA 1.463 62.907 61.300 0.239 0.000 1.392 580 I CB -0.388 37.675 38.000 0.106 0.000 1.065 580 I HN 0.545 nan 8.210 nan 0.000 0.418 581 W N 0.835 122.149 121.300 0.023 0.000 2.418 581 W HA -0.194 4.466 4.660 0.000 0.000 0.292 581 W C 1.971 178.351 176.519 -0.231 0.000 1.213 581 W CA 1.361 58.604 57.345 -0.169 0.000 1.283 581 W CB -0.193 29.042 29.460 -0.376 0.000 1.119 581 W HN 0.133 nan 8.180 nan 0.000 0.542 582 Y N 0.386 120.768 120.300 0.137 0.000 2.389 582 Y HA 0.166 4.716 4.550 0.000 0.000 0.292 582 Y C 1.386 177.308 175.900 0.037 0.000 1.117 582 Y CA 0.739 58.869 58.100 0.050 0.000 1.195 582 Y CB -0.435 38.109 38.460 0.139 0.000 1.076 582 Y HN -0.513 nan 8.280 nan 0.000 0.548 583 R N 1.543 122.211 120.500 0.281 0.000 2.390 583 R HA 0.239 4.579 4.340 0.000 0.000 0.291 583 R C -2.706 173.738 176.300 0.240 0.000 1.070 583 R CA -2.180 54.042 56.100 0.203 0.000 1.014 583 R CB -0.231 30.167 30.300 0.163 0.000 1.007 583 R HN -0.011 nan 8.270 nan 0.000 0.466 584 P HA -0.019 nan 4.420 nan 0.000 0.268 584 P C 0.934 178.402 177.300 0.279 0.000 1.205 584 P CA -0.096 63.083 63.100 0.131 0.000 0.771 584 P CB 0.602 32.335 31.700 0.054 0.000 0.858 585 V N 2.979 123.028 119.914 0.225 0.000 2.453 585 V HA -0.310 3.810 4.120 0.000 0.000 0.252 585 V C 2.267 178.555 176.094 0.323 0.000 1.068 585 V CA 2.598 65.056 62.300 0.263 0.000 1.070 585 V CB -1.608 30.274 31.823 0.098 0.000 0.664 585 V HN 0.687 nan 8.190 nan 0.000 0.461 586 A N -0.578 122.363 122.820 0.202 0.000 2.070 586 A HA -0.203 4.118 4.320 0.000 0.000 0.220 586 A C 2.139 179.827 177.584 0.172 0.000 1.159 586 A CA 1.527 53.659 52.037 0.159 0.000 0.656 586 A CB -0.392 18.666 19.000 0.097 0.000 0.800 586 A HN 0.656 nan 8.150 nan 0.000 0.453 587 E N -1.367 118.939 120.200 0.177 0.000 2.358 587 E HA 0.018 4.369 4.350 0.000 0.000 0.195 587 E C -0.561 176.072 176.600 0.055 0.000 1.010 587 E CA -0.074 56.377 56.400 0.084 0.000 0.856 587 E CB -0.000 29.662 29.700 -0.063 0.000 0.795 587 E HN 0.659 nan 8.360 nan 0.000 0.504 588 F N 1.029 121.074 119.950 0.159 0.000 2.371 588 F HA 0.308 4.836 4.527 0.000 0.000 0.329 588 F C 0.849 176.710 175.800 0.102 0.000 1.107 588 F CA -0.988 57.107 58.000 0.157 0.000 1.137 588 F CB 0.466 39.568 39.000 0.170 0.000 1.214 588 F HN -0.186 nan 8.300 nan 0.000 0.536 589 A N 2.545 125.515 122.820 0.252 0.000 2.565 589 A HA 0.073 4.393 4.320 0.000 0.000 0.237 589 A C 1.482 179.152 177.584 0.143 0.000 1.053 589 A CA -0.438 51.679 52.037 0.134 0.000 0.755 589 A CB 0.182 19.220 19.000 0.063 0.000 0.980 589 A HN 0.839 nan 8.150 nan 0.000 0.506 590 Q N 3.334 123.193 119.800 0.099 0.000 2.096 590 Q HA -0.280 4.061 4.340 0.000 0.000 0.208 590 Q C 1.782 177.826 176.000 0.074 0.000 0.993 590 Q CA 2.789 58.642 55.803 0.083 0.000 0.862 590 Q CB -1.647 27.125 28.738 0.057 0.000 0.915 590 Q HN 1.090 nan 8.270 nan 0.000 0.416 591 S N 1.329 117.067 115.700 0.063 0.000 2.419 591 S HA -0.097 4.373 4.470 0.000 0.000 0.233 591 S C 2.159 176.799 174.600 0.066 0.000 1.016 591 S CA 1.311 59.543 58.200 0.054 0.000 0.974 591 S CB -0.805 62.418 63.200 0.039 0.000 0.786 591 S HN 0.639 nan 8.310 nan 0.000 0.492 592 I N -1.661 118.965 120.570 0.093 0.000 3.783 592 I HA 0.144 4.314 4.170 0.000 0.000 0.310 592 I C 2.297 178.454 176.117 0.067 0.000 1.274 592 I CA -0.102 61.257 61.300 0.099 0.000 1.294 592 I CB -0.570 37.523 38.000 0.156 0.000 1.051 592 I HN 0.121 nan 8.210 nan 0.000 0.435 593 Q N 2.351 122.198 119.800 0.079 0.000 2.082 593 Q HA -0.259 4.082 4.340 0.000 0.000 0.211 593 Q C 2.563 178.567 176.000 0.007 0.000 1.002 593 Q CA 3.053 58.882 55.803 0.042 0.000 0.868 593 Q CB -0.331 28.456 28.738 0.082 0.000 0.931 593 Q HN 0.791 nan 8.270 nan 0.000 0.414 594 S N 0.242 115.957 115.700 0.026 0.000 2.383 594 S HA -0.228 4.242 4.470 0.000 0.000 0.229 594 S C 1.872 176.485 174.600 0.022 0.000 1.030 594 S CA 1.331 59.542 58.200 0.018 0.000 1.002 594 S CB -0.286 62.926 63.200 0.022 0.000 0.829 594 S HN 0.295 nan 8.310 nan 0.000 0.467 595 R N 0.374 120.901 120.500 0.044 0.000 2.090 595 R HA 0.070 4.410 4.340 0.000 0.000 0.228 595 R C 2.076 178.450 176.300 0.122 0.000 1.110 595 R CA 1.303 57.460 56.100 0.094 0.000 0.973 595 R CB -0.245 30.128 30.300 0.122 0.000 0.869 595 R HN 0.390 nan 8.270 nan 0.000 0.440 596 I N 0.528 121.094 120.570 -0.007 0.000 2.226 596 I HA -0.206 3.964 4.170 0.000 0.000 0.245 596 I C 2.298 178.389 176.117 -0.043 0.000 1.100 596 I CA 1.039 62.259 61.300 -0.133 0.000 1.374 596 I CB -0.910 36.756 38.000 -0.556 0.000 1.057 596 I HN 0.048 nan 8.210 nan 0.000 0.413 597 V N 1.176 121.066 119.914 -0.039 0.000 2.332 597 V HA -0.274 3.846 4.120 0.000 0.000 0.248 597 V C 2.454 178.541 176.094 -0.012 0.000 1.055 597 V CA 1.751 64.036 62.300 -0.024 0.000 1.038 597 V CB -0.725 31.086 31.823 -0.020 0.000 0.651 597 V HN 0.443 nan 8.190 nan 0.000 0.450 598 E N -1.145 119.046 120.200 -0.015 0.000 2.058 598 E HA -0.284 4.066 4.350 0.000 0.000 0.194 598 E C 2.035 178.553 176.600 -0.137 0.000 0.997 598 E CA 1.948 58.293 56.400 -0.092 0.000 0.801 598 E CB -0.281 29.341 29.700 -0.129 0.000 0.746 598 E HN 0.726 nan 8.360 nan 0.000 0.450 599 W N 1.371 122.642 121.300 -0.047 0.000 2.402 599 W HA -0.067 4.593 4.660 0.000 0.000 0.286 599 W C 2.281 178.788 176.519 -0.020 0.000 1.221 599 W CA 0.722 58.048 57.345 -0.032 0.000 1.257 599 W CB 0.073 29.507 29.460 -0.042 0.000 1.120 599 W HN -0.038 nan 8.180 nan 0.000 0.551 600 K N 0.272 120.761 120.400 0.148 0.000 2.057 600 K HA -0.183 4.138 4.320 0.000 0.000 0.207 600 K C 1.678 178.298 176.600 0.033 0.000 1.049 600 K CA 1.678 58.007 56.287 0.070 0.000 0.931 600 K CB -0.229 32.266 32.500 -0.009 0.000 0.714 600 K HN 0.229 nan 8.250 nan 0.000 0.440 601 E N 0.182 120.377 120.200 -0.008 0.000 2.106 601 E HA -0.201 4.149 4.350 0.000 0.000 0.192 601 E C 2.029 178.608 176.600 -0.035 0.000 0.984 601 E CA 0.805 57.184 56.400 -0.035 0.000 0.806 601 E CB 0.006 29.669 29.700 -0.061 0.000 0.750 601 E HN 0.083 nan 8.360 nan 0.000 0.458 602 R N 1.041 121.498 120.500 -0.071 0.000 2.081 602 R HA -0.143 4.197 4.340 0.000 0.000 0.235 602 R C 1.955 178.276 176.300 0.034 0.000 1.131 602 R CA 1.149 57.185 56.100 -0.107 0.000 0.960 602 R CB -0.554 29.555 30.300 -0.319 0.000 0.856 602 R HN 0.089 nan 8.270 nan 0.000 0.436 603 L N 0.913 122.241 121.223 0.176 0.000 2.027 603 L HA -0.096 4.244 4.340 0.000 0.000 0.206 603 L C 1.733 178.842 176.870 0.397 0.000 1.074 603 L CA 1.933 56.997 54.840 0.374 0.000 0.745 603 L CB -0.797 41.547 42.059 0.475 0.000 0.898 603 L HN 0.222 nan 8.230 nan 0.000 0.433 604 D N -0.033 120.501 120.400 0.222 0.000 2.123 604 D HA -0.212 4.428 4.640 0.000 0.000 0.196 604 D C 2.034 178.396 176.300 0.103 0.000 0.992 604 D CA 1.394 55.485 54.000 0.153 0.000 0.833 604 D CB -0.032 40.774 40.800 0.009 0.000 0.954 604 D HN 0.504 nan 8.370 nan 0.000 0.455 605 K N 0.680 121.098 120.400 0.031 0.000 2.288 605 K HA -0.019 4.301 4.320 0.000 0.000 0.201 605 K C 1.595 178.138 176.600 -0.095 0.000 1.048 605 K CA 0.815 57.084 56.287 -0.029 0.000 0.956 605 K CB 0.112 32.579 32.500 -0.055 0.000 0.746 605 K HN -0.001 nan 8.250 nan 0.000 0.461 606 E N 0.359 120.468 120.200 -0.151 0.000 2.122 606 E HA 0.071 4.422 4.350 0.000 0.000 0.190 606 E C -0.289 175.839 176.600 -0.787 0.000 0.977 606 E CA 0.636 56.717 56.400 -0.532 0.000 0.820 606 E CB 0.215 29.493 29.700 -0.704 0.000 0.770 606 E HN 0.239 nan 8.360 nan 0.000 0.462 607 F N 0.410 120.428 119.950 0.113 0.000 2.561 607 F HA 0.209 4.736 4.527 0.000 0.000 0.313 607 F C 0.341 176.282 175.800 0.234 0.000 1.126 607 F CA -1.152 56.933 58.000 0.141 0.000 0.918 607 F CB 1.533 40.577 39.000 0.074 0.000 1.199 607 F HN -0.276 nan 8.300 nan 0.000 0.444 608 S N 2.271 118.173 115.700 0.337 0.000 2.652 608 S HA 0.330 4.800 4.470 0.000 0.000 0.270 608 S C 0.876 175.700 174.600 0.374 0.000 1.243 608 S CA -0.736 57.627 58.200 0.272 0.000 0.999 608 S CB 1.349 64.645 63.200 0.159 0.000 0.973 608 S HN 0.737 nan 8.310 nan 0.000 0.544 609 L N 2.165 123.572 121.223 0.308 0.000 2.042 609 L HA -0.106 4.234 4.340 0.000 0.000 0.210 609 L C 2.638 179.684 176.870 0.293 0.000 1.076 609 L CA 2.689 57.743 54.840 0.357 0.000 0.749 609 L CB -1.497 40.679 42.059 0.196 0.000 0.893 609 L HN 1.003 nan 8.230 nan 0.000 0.432 610 S N -2.118 113.693 115.700 0.185 0.000 2.399 610 S HA -0.138 4.332 4.470 0.000 0.000 0.231 610 S C 1.947 176.623 174.600 0.127 0.000 1.022 610 S CA 1.228 59.501 58.200 0.121 0.000 0.983 610 S CB -1.149 62.094 63.200 0.072 0.000 0.803 610 S HN 0.261 nan 8.310 nan 0.000 0.480 611 V N 0.751 120.772 119.914 0.179 0.000 2.358 611 V HA -0.115 4.005 4.120 0.000 0.000 0.246 611 V C 2.268 178.463 176.094 0.168 0.000 1.047 611 V CA 1.949 64.359 62.300 0.183 0.000 1.035 611 V CB -0.953 31.021 31.823 0.251 0.000 0.658 611 V HN 0.647 nan 8.190 nan 0.000 0.452 612 Y N 0.981 121.314 120.300 0.055 0.000 2.220 612 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 612 Y C 2.585 178.473 175.900 -0.021 0.000 1.129 612 Y CA 1.736 59.764 58.100 -0.119 0.000 1.161 612 Y CB -0.353 37.896 38.460 -0.351 0.000 0.997 612 Y HN 0.286 nan 8.280 nan 0.000 0.522 613 Q N -0.082 119.687 119.800 -0.052 0.000 2.135 613 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 613 Q C 2.141 178.100 176.000 -0.068 0.000 0.981 613 Q CA 1.859 57.608 55.803 -0.091 0.000 0.856 613 Q CB -0.190 28.580 28.738 0.053 0.000 0.902 613 Q HN 0.207 nan 8.270 nan 0.000 0.425 614 K N 0.859 121.251 120.400 -0.013 0.000 2.097 614 K HA -0.103 4.218 4.320 0.000 0.000 0.206 614 K C 1.749 178.393 176.600 0.072 0.000 1.049 614 K CA 1.419 57.742 56.287 0.061 0.000 0.933 614 K CB -0.081 32.457 32.500 0.062 0.000 0.717 614 K HN 0.155 nan 8.250 nan 0.000 0.442 615 M N 0.043 119.611 119.600 -0.053 0.000 2.099 615 M HA -0.146 4.334 4.480 0.000 0.000 0.262 615 M C 2.050 178.294 176.300 -0.093 0.000 1.067 615 M CA 1.764 57.024 55.300 -0.066 0.000 1.124 615 M CB -0.196 32.323 32.600 -0.134 0.000 1.353 615 M HN 0.031 nan 8.290 nan 0.000 0.410 616 K N -0.437 119.831 120.400 -0.220 0.000 2.097 616 K HA -0.163 4.157 4.320 0.000 0.000 0.206 616 K C 1.791 178.362 176.600 -0.049 0.000 1.049 616 K CA 1.310 57.506 56.287 -0.151 0.000 0.933 616 K CB -0.272 32.110 32.500 -0.198 0.000 0.717 616 K HN 0.165 nan 8.250 nan 0.000 0.442 617 F N 2.823 122.697 119.950 -0.127 0.000 2.102 617 F HA -0.218 4.309 4.527 0.000 0.000 0.298 617 F C 1.714 177.465 175.800 -0.082 0.000 1.105 617 F CA 1.503 59.444 58.000 -0.098 0.000 1.239 617 F CB -0.322 38.638 39.000 -0.068 0.000 0.991 617 F HN 0.020 nan 8.300 nan 0.000 0.474 618 N N 0.585 119.235 118.700 -0.084 0.000 2.104 618 N HA -0.173 4.567 4.740 0.000 0.000 0.190 618 N C 2.096 177.516 175.510 -0.151 0.000 1.024 618 N CA 1.770 54.734 53.050 -0.143 0.000 0.853 618 N CB -0.878 37.622 38.487 0.022 0.000 1.008 618 N HN 0.273 nan 8.380 nan 0.000 0.424 619 V N 1.594 121.457 119.914 -0.085 0.000 2.295 619 V HA -0.212 3.908 4.120 0.000 0.000 0.246 619 V C 2.435 178.449 176.094 -0.133 0.000 1.049 619 V CA 1.865 64.152 62.300 -0.021 0.000 1.024 619 V CB -1.060 30.762 31.823 -0.001 0.000 0.648 619 V HN 0.318 nan 8.190 nan 0.000 0.447 620 A N -0.650 121.956 122.820 -0.356 0.000 1.978 620 A HA -0.198 4.122 4.320 0.000 0.000 0.220 620 A C 2.093 179.313 177.584 -0.606 0.000 1.170 620 A CA 1.880 53.487 52.037 -0.716 0.000 0.636 620 A CB -0.409 18.253 19.000 -0.563 0.000 0.810 620 A HN 0.443 nan 8.150 nan 0.000 0.448 621 M N -1.449 117.857 119.600 -0.489 0.000 2.595 621 M HA 0.132 4.613 4.480 0.000 0.000 0.248 621 M C 1.440 177.661 176.300 -0.132 0.000 1.119 621 M CA 0.814 55.889 55.300 -0.375 0.000 1.079 621 M CB -1.058 31.220 32.600 -0.536 0.000 1.472 621 M HN 0.777 nan 8.290 nan 0.000 0.501 622 G N 1.986 110.771 108.800 -0.026 0.000 2.176 622 G HA2 -0.237 3.724 3.960 0.000 0.000 0.252 622 G HA3 -0.237 3.724 3.960 0.000 0.000 0.252 622 G C 0.105 175.051 174.900 0.076 0.000 1.024 622 G CA 0.132 45.311 45.100 0.132 0.000 0.755 622 G HN 0.473 nan 8.290 nan 0.000 0.507 623 I N -0.139 120.438 120.570 0.012 0.000 2.982 623 I HA 0.623 4.793 4.170 0.000 0.000 0.312 623 I C 1.365 177.507 176.117 0.041 0.000 1.041 623 I CA -0.963 60.346 61.300 0.014 0.000 1.053 623 I CB 1.451 39.440 38.000 -0.017 0.000 1.248 623 I HN 0.114 nan 8.210 nan 0.000 0.471 624 G N 1.314 110.144 108.800 0.051 0.000 2.202 624 G HA2 0.205 4.165 3.960 0.000 0.000 0.251 624 G HA3 0.205 4.165 3.960 0.000 0.000 0.251 624 G C 1.168 176.123 174.900 0.092 0.000 1.219 624 G CA -0.016 45.128 45.100 0.073 0.000 0.943 624 G HN 0.680 nan 8.290 nan 0.000 0.465 625 V N 2.527 122.503 119.914 0.104 0.000 2.370 625 V HA -0.115 4.005 4.120 0.000 0.000 0.252 625 V C 1.519 177.699 176.094 0.144 0.000 1.068 625 V CA 1.192 63.564 62.300 0.121 0.000 1.061 625 V CB -1.037 30.871 31.823 0.141 0.000 0.656 625 V HN 0.492 nan 8.190 nan 0.000 0.455 626 L N 0.133 121.472 121.223 0.192 0.000 2.448 626 L HA 0.423 4.763 4.340 0.000 0.000 0.258 626 L C 0.690 177.634 176.870 0.124 0.000 1.104 626 L CA 0.032 54.970 54.840 0.163 0.000 0.800 626 L CB 0.239 42.401 42.059 0.171 0.000 1.241 626 L HN 0.391 nan 8.230 nan 0.000 0.472 627 D N 0.000 120.462 120.400 0.103 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.052 54.000 0.086 0.000 0.868 627 D CB 0.000 40.845 40.800 0.076 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683