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 2vkt_1_A DATA FIRST_RESID 295 DATA SEQUENCE SMKICSIALV GKYXKLRDCY ASVFKALEHS ALAINHKLNL MYIDSIDLEK DATA SEQUENCE ITETEDPVKF HEAWQKLCKA DGILVPGGFG IRGTLGKLQA ISWARTKKIP DATA SEQUENCE FLGVCLGMQL AVIEFARNCL NLKDADSTEF RPNAPVPLVI DMPEHXXXXX DATA SEQUENCE XXTMRLGIRR TVFKTENSIL RKLYGDVPFI EERHRHRFEV NPNLIKQFEQ DATA SEQUENCE NDLSFVGQDV DGDRMEIIEL ANHPYFVGVQ FHPEFSSRPM KPSPPYLGLL DATA SEQUENCE LAATGNLNAY 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 295 S HA 0.000 nan 4.470 nan 0.000 0.327 295 S C 0.000 174.569 174.600 -0.051 0.000 1.055 295 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 295 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 296 M N 1.929 121.493 119.600 -0.060 0.000 2.528 296 M HA 0.491 5.891 4.480 1.534 0.000 0.321 296 M C -0.648 175.579 176.300 -0.122 0.000 1.153 296 M CA -0.664 54.574 55.300 -0.104 0.000 0.951 296 M CB 1.988 34.534 32.600 -0.091 0.000 1.705 296 M HN 0.499 nan 8.290 nan 0.000 0.451 297 K N 1.940 122.207 120.400 -0.220 0.000 2.448 297 K HA 0.267 5.507 4.320 1.534 0.000 0.278 297 K C -0.830 175.717 176.600 -0.089 0.000 1.009 297 K CA 0.260 56.426 56.287 -0.202 0.000 0.995 297 K CB 0.400 32.694 32.500 -0.344 0.000 0.917 297 K HN 0.510 nan 8.250 nan 0.000 0.481 298 I N 2.619 123.201 120.570 0.021 0.000 2.395 298 I HA 0.060 5.150 4.170 1.534 0.000 0.289 298 I C -0.039 176.154 176.117 0.128 0.000 1.023 298 I CA -0.532 60.807 61.300 0.065 0.000 1.350 298 I CB 1.086 39.102 38.000 0.028 0.000 1.409 298 I HN 0.566 nan 8.210 nan 0.000 0.507 299 C N 5.571 124.933 119.300 0.103 0.000 2.298 299 C HA 0.535 5.915 4.460 1.534 0.000 0.323 299 C C 0.249 175.223 174.990 -0.026 0.000 1.284 299 C CA -0.251 58.776 59.018 0.015 0.000 1.577 299 C CB 0.289 27.975 27.740 -0.090 0.000 2.249 299 C HN 0.772 nan 8.230 nan 0.000 0.497 300 S N 6.539 122.222 115.700 -0.028 0.000 2.422 300 S HA 0.604 5.995 4.470 1.534 0.000 0.308 300 S C -0.424 174.140 174.600 -0.061 0.000 1.097 300 S CA -0.388 57.786 58.200 -0.042 0.000 1.099 300 S CB 0.282 63.467 63.200 -0.024 0.000 0.976 300 S HN 0.635 nan 8.310 nan 0.000 0.471 301 I N 2.861 123.375 120.570 -0.095 0.000 2.404 301 I HA 0.469 5.559 4.170 1.534 0.000 0.293 301 I C 0.309 176.339 176.117 -0.146 0.000 0.992 301 I CA -0.842 60.391 61.300 -0.111 0.000 1.149 301 I CB 1.279 39.200 38.000 -0.132 0.000 1.315 301 I HN 0.586 nan 8.210 nan 0.000 0.446 302 A N 7.413 130.160 122.820 -0.122 0.000 2.274 302 A HA 0.593 5.833 4.320 1.534 0.000 0.309 302 A C -0.593 176.890 177.584 -0.167 0.000 1.226 302 A CA -0.458 51.489 52.037 -0.150 0.000 0.853 302 A CB 0.706 19.635 19.000 -0.118 0.000 1.146 302 A HN 0.760 nan 8.150 nan 0.000 0.518 303 L N 4.332 125.422 121.223 -0.222 0.000 2.262 303 L HA 0.514 5.774 4.340 1.534 0.000 0.288 303 L C -1.066 175.708 176.870 -0.161 0.000 1.035 303 L CA -0.572 54.138 54.840 -0.217 0.000 0.820 303 L CB 1.201 43.080 42.059 -0.299 0.000 1.204 303 L HN 0.412 nan 8.230 nan 0.000 0.424 304 V N 6.339 126.174 119.914 -0.131 0.000 2.288 304 V HA 0.583 5.623 4.120 1.534 0.000 0.266 304 V C 0.671 176.723 176.094 -0.070 0.000 1.048 304 V CA 0.200 62.440 62.300 -0.101 0.000 0.842 304 V CB 0.128 31.895 31.823 -0.093 0.000 1.064 304 V HN 0.972 nan 8.190 nan 0.000 0.472 305 G N 3.263 112.037 108.800 -0.042 0.000 3.265 305 G HA2 0.295 5.175 3.960 1.534 0.000 0.171 305 G HA3 0.295 5.175 3.960 1.534 0.000 0.171 305 G C 0.433 175.349 174.900 0.026 0.000 1.110 305 G CA -0.218 44.905 45.100 0.039 0.000 0.855 305 G HN 0.376 nan 8.290 nan 0.000 0.658 306 K N -1.074 119.364 120.400 0.063 0.000 2.352 306 K HA 0.294 5.535 4.320 1.534 0.000 0.194 306 K C -0.407 175.927 176.600 -0.442 0.000 1.038 306 K CA 0.224 56.349 56.287 -0.269 0.000 1.023 306 K CB 0.143 32.343 32.500 -0.501 0.000 0.840 306 K HN 0.399 nan 8.250 nan 0.000 0.519 310 L N 2.188 122.629 121.223 -1.303 0.000 2.654 310 L HA 0.215 5.475 4.340 1.534 0.000 0.271 310 L C -0.175 176.438 176.870 -0.428 0.000 1.169 310 L CA 0.972 55.345 54.840 -0.779 0.000 0.947 310 L CB -0.530 41.226 42.059 -0.505 0.000 1.232 310 L HN 0.641 nan 8.230 nan 0.000 0.486 311 R N 2.948 123.253 120.500 -0.324 0.000 2.787 311 R HA 0.261 5.521 4.340 1.534 0.000 0.271 311 R C 0.594 176.739 176.300 -0.258 0.000 0.993 311 R CA -0.851 54.997 56.100 -0.420 0.000 0.993 311 R CB 1.292 31.051 30.300 -0.901 0.000 1.155 311 R HN 0.637 nan 8.270 nan 0.000 0.486 312 D N 0.631 120.893 120.400 -0.230 0.000 2.228 312 D HA -0.174 5.386 4.640 1.534 0.000 0.203 312 D C 1.591 177.839 176.300 -0.086 0.000 0.988 312 D CA 1.281 55.204 54.000 -0.129 0.000 0.864 312 D CB -0.206 40.532 40.800 -0.103 0.000 0.928 312 D HN 0.607 nan 8.370 nan 0.000 0.469 313 C N -0.768 118.438 119.300 -0.158 0.000 2.522 313 C HA 0.054 5.434 4.460 1.534 0.000 0.271 313 C C 1.884 176.793 174.990 -0.135 0.000 1.425 313 C CA -0.555 58.383 59.018 -0.133 0.000 1.751 313 C CB -1.880 25.762 27.740 -0.162 0.000 1.775 313 C HN 0.107 nan 8.230 nan 0.000 0.557 314 Y N 1.318 121.646 120.300 0.046 0.000 2.461 314 Y HA 0.437 5.908 4.550 1.535 0.000 0.277 314 Y C 2.394 178.335 175.900 0.069 0.000 1.182 314 Y CA -0.173 57.971 58.100 0.075 0.000 1.276 314 Y CB -0.899 37.634 38.460 0.122 0.000 1.087 314 Y HN 0.356 nan 8.280 nan 0.000 0.519 315 A N -0.278 122.632 122.820 0.150 0.000 1.873 315 A HA -0.232 5.008 4.320 1.534 0.000 0.218 315 A C 2.460 180.113 177.584 0.115 0.000 1.193 315 A CA 2.448 54.555 52.037 0.116 0.000 0.629 315 A CB -0.923 18.120 19.000 0.070 0.000 0.826 315 A HN 0.364 nan 8.150 nan 0.000 0.447 316 S N -0.602 115.133 115.700 0.059 0.000 2.368 316 S HA -0.112 5.278 4.470 1.534 0.000 0.225 316 S C 1.896 176.393 174.600 -0.172 0.000 1.030 316 S CA 1.314 59.471 58.200 -0.072 0.000 0.999 316 S CB -0.505 62.547 63.200 -0.247 0.000 0.844 316 S HN 0.353 nan 8.310 nan 0.000 0.459 317 V N 1.385 121.245 119.914 -0.090 0.000 2.287 317 V HA -0.202 4.838 4.120 1.534 0.000 0.248 317 V C 1.875 177.892 176.094 -0.130 0.000 1.053 317 V CA 1.962 64.192 62.300 -0.116 0.000 1.027 317 V CB -0.773 31.109 31.823 0.099 0.000 0.646 317 V HN 0.476 nan 8.190 nan 0.000 0.447 318 F N 1.145 121.030 119.950 -0.108 0.000 2.069 318 F HA -0.229 5.217 4.527 1.532 0.000 0.298 318 F C 2.418 178.077 175.800 -0.235 0.000 1.113 318 F CA 2.123 60.055 58.000 -0.114 0.000 1.214 318 F CB -0.295 38.698 39.000 -0.012 0.000 0.978 318 F HN 0.003 nan 8.300 nan 0.000 0.474 319 K N 0.163 120.469 120.400 -0.157 0.000 2.063 319 K HA -0.179 5.061 4.320 1.534 0.000 0.208 319 K C 2.271 178.348 176.600 -0.871 0.000 1.048 319 K CA 1.520 57.535 56.287 -0.453 0.000 0.928 319 K CB -0.662 31.713 32.500 -0.208 0.000 0.713 319 K HN 0.365 nan 8.250 nan 0.000 0.442 320 A N 0.900 123.337 122.820 -0.639 0.000 1.972 320 A HA -0.107 5.134 4.320 1.534 0.000 0.219 320 A C 2.083 179.312 177.584 -0.591 0.000 1.169 320 A CA 1.201 52.847 52.037 -0.652 0.000 0.635 320 A CB -0.527 17.882 19.000 -0.985 0.000 0.810 320 A HN 0.168 nan 8.150 nan 0.000 0.446 321 L N -1.028 119.858 121.223 -0.562 0.000 2.109 321 L HA -0.147 5.113 4.340 1.534 0.000 0.207 321 L C 2.628 179.258 176.870 -0.401 0.000 1.086 321 L CA 1.333 55.954 54.840 -0.364 0.000 0.760 321 L CB -0.435 41.438 42.059 -0.310 0.000 0.910 321 L HN 0.456 nan 8.230 nan 0.000 0.437 322 E N -0.389 119.458 120.200 -0.587 0.000 2.051 322 E HA -0.236 5.035 4.350 1.534 0.000 0.192 322 E C 2.058 178.503 176.600 -0.258 0.000 0.991 322 E CA 1.490 57.598 56.400 -0.486 0.000 0.799 322 E CB -0.103 29.248 29.700 -0.582 0.000 0.748 322 E HN 0.644 nan 8.360 nan 0.000 0.449 323 H N -0.537 118.417 119.070 -0.193 0.000 2.352 323 H HA -0.080 5.397 4.556 1.535 0.000 0.299 323 H C 2.462 177.715 175.328 -0.124 0.000 1.097 323 H CA 1.260 57.228 56.048 -0.133 0.000 1.311 323 H CB 0.100 29.788 29.762 -0.122 0.000 1.377 323 H HN 0.027 nan 8.280 nan 0.000 0.504 324 S N 0.406 116.083 115.700 -0.038 0.000 2.371 324 S HA -0.110 5.280 4.470 1.534 0.000 0.224 324 S C 2.493 177.031 174.600 -0.104 0.000 1.029 324 S CA 0.652 58.803 58.200 -0.082 0.000 0.978 324 S CB -0.245 62.898 63.200 -0.094 0.000 0.833 324 S HN 0.539 nan 8.310 nan 0.000 0.466 325 A N 1.858 124.608 122.820 -0.117 0.000 1.877 325 A HA -0.019 5.221 4.320 1.534 0.000 0.216 325 A C 2.137 179.706 177.584 -0.025 0.000 1.186 325 A CA 1.209 53.195 52.037 -0.085 0.000 0.620 325 A CB -0.839 18.099 19.000 -0.104 0.000 0.822 325 A HN 0.436 nan 8.150 nan 0.000 0.443 326 L N -0.867 120.336 121.223 -0.033 0.000 2.046 326 L HA -0.197 5.064 4.340 1.534 0.000 0.208 326 L C 3.128 179.999 176.870 0.000 0.000 1.077 326 L CA 1.017 55.853 54.840 -0.006 0.000 0.747 326 L CB -0.697 41.363 42.059 0.001 0.000 0.896 326 L HN 0.461 nan 8.230 nan 0.000 0.432 327 A N 1.138 123.951 122.820 -0.012 0.000 1.917 327 A HA -0.214 5.027 4.320 1.534 0.000 0.219 327 A C 2.022 179.596 177.584 -0.017 0.000 1.182 327 A CA 2.113 54.138 52.037 -0.021 0.000 0.633 327 A CB -0.760 18.212 19.000 -0.046 0.000 0.819 327 A HN 0.620 nan 8.150 nan 0.000 0.448 328 I N -5.442 115.117 120.570 -0.017 0.000 3.875 328 I HA 0.325 5.415 4.170 1.534 0.000 0.329 328 I C 0.406 176.620 176.117 0.162 0.000 1.295 328 I CA 0.389 61.704 61.300 0.025 0.000 1.129 328 I CB -0.176 37.786 38.000 -0.063 0.000 1.008 328 I HN 0.208 nan 8.210 nan 0.000 0.413 329 N N 1.594 120.356 118.700 0.104 0.000 2.816 329 N HA -0.212 5.448 4.740 1.534 0.000 0.247 329 N C -0.921 174.585 175.510 -0.008 0.000 1.100 329 N CA 0.711 53.789 53.050 0.046 0.000 0.687 329 N CB -1.849 36.637 38.487 -0.002 0.000 1.003 329 N HN 0.741 nan 8.380 nan 0.000 0.554 330 H N -0.076 118.963 119.070 -0.052 0.000 2.622 330 H HA 0.434 5.910 4.556 1.533 0.000 0.363 330 H C 0.012 175.307 175.328 -0.055 0.000 1.151 330 H CA -0.673 55.343 56.048 -0.052 0.000 1.184 330 H CB 1.248 30.972 29.762 -0.062 0.000 1.643 330 H HN 0.072 nan 8.280 nan 0.000 0.531 331 K N 2.467 122.893 120.400 0.043 0.000 2.297 331 K HA 0.162 5.402 4.320 1.534 0.000 0.286 331 K C -0.677 175.933 176.600 0.016 0.000 1.053 331 K CA -0.673 55.623 56.287 0.015 0.000 0.940 331 K CB 0.509 33.010 32.500 0.002 0.000 1.019 331 K HN 0.396 nan 8.250 nan 0.000 0.475 332 L N 4.685 125.891 121.223 -0.028 0.000 2.319 332 L HA 0.172 5.433 4.340 1.534 0.000 0.280 332 L C -0.643 176.206 176.870 -0.034 0.000 1.099 332 L CA 0.229 55.030 54.840 -0.066 0.000 0.828 332 L CB 0.412 42.373 42.059 -0.164 0.000 1.150 332 L HN 0.586 nan 8.230 nan 0.000 0.442 333 N N 4.660 123.338 118.700 -0.037 0.000 2.621 333 N HA 0.242 5.902 4.740 1.534 0.000 0.237 333 N C -1.387 174.076 175.510 -0.079 0.000 0.997 333 N CA -0.465 52.568 53.050 -0.028 0.000 0.918 333 N CB 0.492 38.970 38.487 -0.015 0.000 1.122 333 N HN 0.568 nan 8.380 nan 0.000 0.510 334 L N 3.935 125.101 121.223 -0.096 0.000 2.283 334 L HA 0.461 5.721 4.340 1.534 0.000 0.287 334 L C -0.505 176.126 176.870 -0.397 0.000 1.073 334 L CA 0.160 54.842 54.840 -0.263 0.000 0.822 334 L CB 0.263 42.165 42.059 -0.261 0.000 1.186 334 L HN 0.558 nan 8.230 nan 0.000 0.436 335 M N 6.080 125.466 119.600 -0.355 0.000 2.129 335 M HA 0.327 5.727 4.480 1.534 0.000 0.348 335 M C -1.279 174.821 176.300 -0.333 0.000 1.116 335 M CA -0.313 54.831 55.300 -0.260 0.000 1.022 335 M CB 0.834 33.354 32.600 -0.134 0.000 1.599 335 M HN 0.339 nan 8.290 nan 0.000 0.449 336 Y N 3.813 124.087 120.300 -0.043 0.000 2.341 336 Y HA 0.558 6.027 4.550 1.531 0.000 0.340 336 Y C -0.105 175.759 175.900 -0.060 0.000 0.997 336 Y CA -0.508 57.560 58.100 -0.053 0.000 1.149 336 Y CB 0.623 39.077 38.460 -0.010 0.000 1.171 336 Y HN 0.533 nan 8.280 nan 0.000 0.494 337 I N 3.222 123.815 120.570 0.038 0.000 2.406 337 I HA 0.155 5.245 4.170 1.534 0.000 0.290 337 I C -0.495 175.608 176.117 -0.024 0.000 0.999 337 I CA -0.889 60.389 61.300 -0.037 0.000 1.124 337 I CB 1.396 39.306 38.000 -0.149 0.000 1.289 337 I HN 0.531 nan 8.210 nan 0.000 0.441 338 D N 4.465 124.852 120.400 -0.022 0.000 2.342 338 D HA 0.029 5.589 4.640 1.534 0.000 0.260 338 D C 1.207 177.461 176.300 -0.077 0.000 1.278 338 D CA 0.567 54.542 54.000 -0.041 0.000 0.910 338 D CB 1.158 41.939 40.800 -0.031 0.000 1.079 338 D HN 0.499 nan 8.370 nan 0.000 0.496 339 S N 3.431 119.082 115.700 -0.081 0.000 2.399 339 S HA -0.235 5.155 4.470 1.534 0.000 0.235 339 S C 2.041 176.597 174.600 -0.074 0.000 1.063 339 S CA 1.085 59.231 58.200 -0.090 0.000 1.070 339 S CB -0.158 63.002 63.200 -0.067 0.000 0.904 339 S HN 0.662 nan 8.310 nan 0.000 0.456 340 I N 1.095 121.633 120.570 -0.053 0.000 2.361 340 I HA -0.182 4.908 4.170 1.534 0.000 0.251 340 I C 1.783 177.908 176.117 0.014 0.000 1.133 340 I CA 1.202 62.490 61.300 -0.021 0.000 1.413 340 I CB -0.477 37.508 38.000 -0.025 0.000 1.073 340 I HN 0.225 nan 8.210 nan 0.000 0.424 341 D N 0.920 121.314 120.400 -0.011 0.000 2.263 341 D HA -0.104 5.456 4.640 1.534 0.000 0.208 341 D C 2.133 178.456 176.300 0.038 0.000 0.971 341 D CA 1.078 55.090 54.000 0.020 0.000 0.867 341 D CB -0.142 40.638 40.800 -0.033 0.000 0.929 341 D HN 0.351 nan 8.370 nan 0.000 0.492 342 L N 0.324 121.499 121.223 -0.080 0.000 2.492 342 L HA 0.064 5.324 4.340 1.534 0.000 0.223 342 L C 0.909 178.010 176.870 0.385 0.000 1.132 342 L CA 0.361 55.123 54.840 -0.131 0.000 0.850 342 L CB -0.111 41.656 42.059 -0.488 0.000 0.966 342 L HN -0.122 nan 8.230 nan 0.000 0.454 343 E N -0.100 120.281 120.200 0.303 0.000 2.349 343 E HA 0.011 5.281 4.350 1.534 0.000 0.262 343 E C 0.585 177.360 176.600 0.291 0.000 1.088 343 E CA -0.334 56.232 56.400 0.276 0.000 0.899 343 E CB 1.212 30.987 29.700 0.126 0.000 1.044 343 E HN -0.103 nan 8.360 nan 0.000 0.420 344 K N 1.519 122.010 120.400 0.153 0.000 2.074 344 K HA -0.188 5.052 4.320 1.534 0.000 0.209 344 K C 1.759 178.306 176.600 -0.088 0.000 1.048 344 K CA 1.112 57.383 56.287 -0.026 0.000 0.926 344 K CB -0.246 32.240 32.500 -0.023 0.000 0.713 344 K HN 0.577 nan 8.250 nan 0.000 0.444 345 I N 0.252 120.810 120.570 -0.020 0.000 2.248 345 I HA -0.361 4.730 4.170 1.534 0.000 0.248 345 I C 1.262 177.358 176.117 -0.036 0.000 1.107 345 I CA 1.827 63.110 61.300 -0.028 0.000 1.373 345 I CB -0.106 37.891 38.000 -0.004 0.000 1.055 345 I HN 0.263 nan 8.210 nan 0.000 0.418 346 T N -0.291 114.268 114.554 0.007 0.000 2.904 346 T HA -0.179 5.091 4.350 1.534 0.000 0.267 346 T C 1.688 176.353 174.700 -0.060 0.000 1.059 346 T CA 1.262 63.385 62.100 0.039 0.000 1.137 346 T CB -0.172 68.789 68.868 0.155 0.000 0.879 346 T HN 0.488 nan 8.240 nan 0.000 0.467 347 E N 0.812 120.809 120.200 -0.337 0.000 2.077 347 E HA -0.163 5.108 4.350 1.534 0.000 0.193 347 E C 2.002 178.410 176.600 -0.320 0.000 0.989 347 E CA 1.374 57.351 56.400 -0.704 0.000 0.800 347 E CB -0.047 28.790 29.700 -1.439 0.000 0.746 347 E HN 0.363 nan 8.360 nan 0.000 0.452 348 T N 0.489 114.911 114.554 -0.221 0.000 2.777 348 T HA -0.115 5.155 4.350 1.534 0.000 0.266 348 T C 1.417 176.074 174.700 -0.071 0.000 1.040 348 T CA 1.571 63.596 62.100 -0.124 0.000 1.141 348 T CB -0.093 68.718 68.868 -0.095 0.000 0.868 348 T HN 0.286 nan 8.240 nan 0.000 0.444 349 E N -0.153 120.015 120.200 -0.054 0.000 2.290 349 E HA 0.069 5.340 4.350 1.534 0.000 0.197 349 E C 0.285 176.884 176.600 -0.002 0.000 0.948 349 E CA 0.282 56.669 56.400 -0.022 0.000 0.895 349 E CB 0.555 30.247 29.700 -0.013 0.000 0.865 349 E HN 0.104 nan 8.360 nan 0.000 0.486 350 D N -0.046 120.358 120.400 0.006 0.000 2.735 350 D HA 0.091 5.651 4.640 1.534 0.000 0.291 350 D C -2.052 174.291 176.300 0.072 0.000 1.205 350 D CA -1.792 52.232 54.000 0.040 0.000 0.777 350 D CB 0.956 41.785 40.800 0.048 0.000 1.234 350 D HN -0.130 nan 8.370 nan 0.000 0.520 351 P HA -0.133 nan 4.420 nan 0.000 0.218 351 P C 1.721 179.166 177.300 0.242 0.000 1.148 351 P CA 0.458 63.621 63.100 0.106 0.000 0.822 351 P CB 0.697 32.461 31.700 0.106 0.000 0.784 352 V N 0.923 120.951 119.914 0.189 0.000 2.287 352 V HA -0.241 4.799 4.120 1.534 0.000 0.248 352 V C 2.684 178.880 176.094 0.171 0.000 1.053 352 V CA 1.926 64.337 62.300 0.185 0.000 1.027 352 V CB -1.082 30.808 31.823 0.113 0.000 0.646 352 V HN 0.147 nan 8.190 nan 0.000 0.447 353 K N -1.063 119.420 120.400 0.137 0.000 2.097 353 K HA -0.181 5.060 4.320 1.534 0.000 0.206 353 K C 2.094 178.770 176.600 0.127 0.000 1.049 353 K CA 1.790 58.143 56.287 0.109 0.000 0.933 353 K CB -0.303 32.249 32.500 0.087 0.000 0.717 353 K HN 0.482 nan 8.250 nan 0.000 0.442 354 F N 1.270 121.219 119.950 -0.002 0.000 2.102 354 F HA -0.226 5.106 4.527 1.342 0.000 0.298 354 F C 1.949 177.767 175.800 0.031 0.000 1.105 354 F CA 1.812 59.802 58.000 -0.016 0.000 1.239 354 F CB -0.275 38.648 39.000 -0.129 0.000 0.991 354 F HN 0.131 nan 8.300 nan 0.000 0.474 355 H N -0.684 118.527 119.070 0.234 0.000 2.423 355 H HA -0.094 4.521 4.556 0.097 0.000 0.297 355 H C 2.110 177.454 175.328 0.026 0.000 1.075 355 H CA 1.479 57.588 56.048 0.101 0.000 1.342 355 H CB -0.181 29.672 29.762 0.152 0.000 1.395 355 H HN 0.367 nan 8.280 nan 0.000 0.530 356 E N 0.481 120.755 120.200 0.124 0.000 2.058 356 E HA -0.217 5.054 4.350 1.534 0.000 0.194 356 E C 2.399 178.977 176.600 -0.037 0.000 0.997 356 E CA 1.063 57.490 56.400 0.045 0.000 0.801 356 E CB -0.076 29.650 29.700 0.043 0.000 0.746 356 E HN 0.517 nan 8.360 nan 0.000 0.450 357 A N -0.045 122.711 122.820 -0.107 0.000 1.877 357 A HA -0.181 5.059 4.320 1.534 0.000 0.216 357 A C 1.803 179.152 177.584 -0.391 0.000 1.186 357 A CA 1.332 53.214 52.037 -0.259 0.000 0.620 357 A CB -1.042 17.759 19.000 -0.332 0.000 0.822 357 A HN 0.430 nan 8.150 nan 0.000 0.443 358 W N -0.162 120.901 121.300 -0.395 0.000 2.425 358 W HA -0.087 5.522 4.660 1.582 0.000 0.277 358 W C 2.590 178.921 176.519 -0.313 0.000 1.231 358 W CA 1.357 58.435 57.345 -0.444 0.000 1.248 358 W CB -0.016 29.088 29.460 -0.593 0.000 1.117 358 W HN 0.496 nan 8.180 nan 0.000 0.568 359 Q N 0.923 120.721 119.800 -0.003 0.000 2.079 359 Q HA -0.201 5.059 4.340 1.534 0.000 0.200 359 Q C 1.947 177.913 176.000 -0.056 0.000 0.974 359 Q CA 1.402 57.199 55.803 -0.010 0.000 0.840 359 Q CB -0.124 28.626 28.738 0.019 0.000 0.898 359 Q HN 0.249 nan 8.270 nan 0.000 0.430 360 K N 0.232 120.577 120.400 -0.092 0.000 2.009 360 K HA -0.188 5.053 4.320 1.534 0.000 0.210 360 K C 2.181 178.693 176.600 -0.146 0.000 1.049 360 K CA 1.327 57.550 56.287 -0.107 0.000 0.929 360 K CB -0.246 32.184 32.500 -0.117 0.000 0.714 360 K HN 0.145 nan 8.250 nan 0.000 0.440 361 L N 0.974 122.041 121.223 -0.260 0.000 2.079 361 L HA -0.219 5.042 4.340 1.534 0.000 0.210 361 L C 2.095 178.835 176.870 -0.216 0.000 1.081 361 L CA 1.680 56.331 54.840 -0.316 0.000 0.752 361 L CB -0.329 41.355 42.059 -0.626 0.000 0.896 361 L HN 0.244 nan 8.230 nan 0.000 0.433 362 C N -0.593 118.584 119.300 -0.204 0.000 2.468 362 C HA -0.033 5.347 4.460 1.534 0.000 0.277 362 C C 2.369 177.422 174.990 0.105 0.000 1.400 362 C CA 0.743 59.730 59.018 -0.052 0.000 1.770 362 C CB -1.028 26.666 27.740 -0.076 0.000 1.905 362 C HN 0.621 nan 8.230 nan 0.000 0.519 363 K N 1.234 121.658 120.400 0.039 0.000 2.404 363 K HA 0.374 5.614 4.320 1.534 0.000 0.194 363 K C 0.468 177.099 176.600 0.052 0.000 1.023 363 K CA 0.360 56.679 56.287 0.054 0.000 1.094 363 K CB 0.045 32.561 32.500 0.026 0.000 0.841 363 K HN 0.225 nan 8.250 nan 0.000 0.523 364 A N 1.406 124.261 122.820 0.057 0.000 2.450 364 A HA 0.104 5.344 4.320 1.534 0.000 0.255 364 A C 0.147 177.774 177.584 0.072 0.000 1.096 364 A CA -0.461 51.601 52.037 0.042 0.000 0.778 364 A CB 0.306 19.323 19.000 0.029 0.000 1.031 364 A HN 0.327 nan 8.150 nan 0.000 0.494 365 D N 1.654 122.074 120.400 0.033 0.000 2.249 365 D HA 0.124 5.685 4.640 1.534 0.000 0.205 365 D C 0.894 177.214 176.300 0.034 0.000 0.962 365 D CA 1.667 55.684 54.000 0.028 0.000 0.860 365 D CB 0.365 41.159 40.800 -0.010 0.000 0.955 365 D HN 0.691 nan 8.370 nan 0.000 0.505 366 G N -0.089 108.725 108.800 0.023 0.000 2.704 366 G HA2 0.604 5.485 3.960 1.534 0.000 0.293 366 G HA3 0.604 5.485 3.960 1.534 0.000 0.293 366 G C -1.428 173.489 174.900 0.029 0.000 1.421 366 G CA -0.584 44.537 45.100 0.035 0.000 0.870 366 G HN -0.026 nan 8.290 nan 0.000 0.492 367 I N 0.244 120.852 120.570 0.063 0.000 2.608 367 I HA 0.558 5.648 4.170 1.534 0.000 0.295 367 I C -1.136 174.935 176.117 -0.077 0.000 1.049 367 I CA -0.949 60.385 61.300 0.058 0.000 1.063 367 I CB 2.448 40.582 38.000 0.223 0.000 1.248 367 I HN 0.401 nan 8.210 nan 0.000 0.424 368 L N 7.175 128.315 121.223 -0.139 0.000 2.409 368 L HA 0.616 5.876 4.340 1.534 0.000 0.272 368 L C -1.399 175.348 176.870 -0.205 0.000 0.980 368 L CA -0.398 54.272 54.840 -0.284 0.000 0.826 368 L CB 1.939 43.855 42.059 -0.240 0.000 1.268 368 L HN 0.309 nan 8.230 nan 0.000 0.407 369 V N 7.537 127.297 119.914 -0.258 0.000 2.275 369 V HA 0.486 5.527 4.120 1.534 0.000 0.272 369 V C -1.957 174.037 176.094 -0.166 0.000 1.028 369 V CA -1.211 61.017 62.300 -0.119 0.000 0.810 369 V CB 0.814 32.662 31.823 0.041 0.000 1.043 369 V HN 0.696 nan 8.190 nan 0.000 0.453 370 P HA 0.227 nan 4.420 nan 0.000 0.279 370 P C 0.541 177.803 177.300 -0.063 0.000 1.282 370 P CA -0.256 62.797 63.100 -0.078 0.000 0.788 370 P CB 1.087 32.797 31.700 0.017 0.000 1.139 371 G N -0.327 108.422 108.800 -0.084 0.000 3.943 371 G HA2 0.398 5.279 3.960 1.534 0.000 0.275 371 G HA3 0.398 5.279 3.960 1.534 0.000 0.275 371 G C 0.680 175.421 174.900 -0.265 0.000 1.234 371 G CA -0.353 44.653 45.100 -0.157 0.000 1.522 371 G HN 0.649 nan 8.290 nan 0.000 0.636 372 G N -0.018 108.657 108.800 -0.208 0.000 2.667 372 G HA2 0.463 5.343 3.960 1.534 0.000 0.250 372 G HA3 0.463 5.343 3.960 1.534 0.000 0.250 372 G C -0.567 174.032 174.900 -0.500 0.000 1.212 372 G CA -0.418 44.431 45.100 -0.418 0.000 0.874 372 G HN 0.216 nan 8.290 nan 0.000 0.561 373 F N -0.738 119.301 119.950 0.147 0.000 2.523 373 F HA 0.784 6.232 4.527 1.535 0.000 0.329 373 F C 0.715 176.580 175.800 0.108 0.000 1.061 373 F CA -0.077 58.010 58.000 0.145 0.000 0.967 373 F CB 2.106 41.193 39.000 0.145 0.000 1.218 373 F HN 0.959 nan 8.300 nan 0.000 0.480 374 G N 0.556 109.545 108.800 0.314 0.000 2.375 374 G HA2 0.077 4.957 3.960 1.534 0.000 0.663 374 G HA3 0.077 4.957 3.960 1.534 0.000 0.663 374 G C -0.615 174.309 174.900 0.040 0.000 1.391 374 G CA -0.770 44.437 45.100 0.178 0.000 0.949 374 G HN 0.714 nan 8.290 nan 0.000 0.646 375 I N 0.388 120.891 120.570 -0.112 0.000 3.111 375 I HA 0.179 5.269 4.170 1.534 0.000 0.272 375 I C 1.532 177.452 176.117 -0.330 0.000 1.268 375 I CA 0.109 61.084 61.300 -0.541 0.000 1.467 375 I CB -0.361 37.397 38.000 -0.404 0.000 1.087 375 I HN 0.505 nan 8.210 nan 0.000 0.467 376 R N 0.738 121.144 120.500 -0.155 0.000 2.404 376 R HA 0.252 5.512 4.340 1.534 0.000 0.315 376 R C 1.003 177.238 176.300 -0.110 0.000 1.032 376 R CA 0.876 56.908 56.100 -0.112 0.000 0.992 376 R CB -0.388 29.869 30.300 -0.072 0.000 0.959 376 R HN 0.513 nan 8.270 nan 0.000 0.428 377 G N 3.163 111.901 108.800 -0.103 0.000 2.160 377 G HA2 -0.302 4.579 3.960 1.534 0.000 0.251 377 G HA3 -0.302 4.579 3.960 1.534 0.000 0.251 377 G C 0.817 175.670 174.900 -0.079 0.000 1.008 377 G CA 0.638 45.691 45.100 -0.078 0.000 0.724 377 G HN 0.687 nan 8.290 nan 0.000 0.514 378 T N 0.244 114.721 114.554 -0.128 0.000 2.720 378 T HA -0.067 5.203 4.350 1.534 0.000 0.268 378 T C 2.561 177.229 174.700 -0.054 0.000 1.037 378 T CA 1.503 63.526 62.100 -0.129 0.000 1.144 378 T CB -0.119 68.566 68.868 -0.305 0.000 0.864 378 T HN 0.351 nan 8.240 nan 0.000 0.444 379 L N 0.414 121.608 121.223 -0.048 0.000 2.012 379 L HA -0.052 5.208 4.340 1.534 0.000 0.210 379 L C 2.873 179.762 176.870 0.032 0.000 1.073 379 L CA 1.531 56.373 54.840 0.003 0.000 0.748 379 L CB -0.720 41.343 42.059 0.008 0.000 0.891 379 L HN 0.372 nan 8.230 nan 0.000 0.431 380 G N -0.814 107.994 108.800 0.013 0.000 2.422 380 G HA2 -0.235 4.646 3.960 1.534 0.000 0.218 380 G HA3 -0.235 4.646 3.960 1.534 0.000 0.218 380 G C 1.651 176.539 174.900 -0.021 0.000 1.146 380 G CA 0.589 45.690 45.100 0.002 0.000 0.769 380 G HN 0.294 nan 8.290 nan 0.000 0.547 381 K N -0.134 120.259 120.400 -0.012 0.000 2.057 381 K HA 0.076 5.316 4.320 1.534 0.000 0.207 381 K C 2.457 179.083 176.600 0.043 0.000 1.049 381 K CA 0.712 57.004 56.287 0.009 0.000 0.931 381 K CB -0.285 32.227 32.500 0.021 0.000 0.714 381 K HN 0.251 nan 8.250 nan 0.000 0.440 382 L N 1.178 122.434 121.223 0.055 0.000 2.042 382 L HA -0.256 5.005 4.340 1.534 0.000 0.210 382 L C 2.622 179.553 176.870 0.101 0.000 1.076 382 L CA 1.205 56.091 54.840 0.078 0.000 0.749 382 L CB -0.475 41.632 42.059 0.080 0.000 0.893 382 L HN 0.252 nan 8.230 nan 0.000 0.432 383 Q N -0.246 119.627 119.800 0.120 0.000 2.096 383 Q HA -0.202 5.058 4.340 1.534 0.000 0.204 383 Q C 2.435 178.554 176.000 0.198 0.000 0.982 383 Q CA 1.792 57.721 55.803 0.209 0.000 0.850 383 Q CB -0.347 28.558 28.738 0.278 0.000 0.901 383 Q HN 0.591 nan 8.270 nan 0.000 0.422 384 A N 0.727 123.578 122.820 0.051 0.000 1.930 384 A HA -0.108 5.132 4.320 1.534 0.000 0.217 384 A C 2.128 179.787 177.584 0.126 0.000 1.175 384 A CA 0.856 52.909 52.037 0.027 0.000 0.627 384 A CB -0.509 18.454 19.000 -0.061 0.000 0.815 384 A HN 0.270 nan 8.150 nan 0.000 0.443 385 I N -0.317 120.284 120.570 0.051 0.000 2.252 385 I HA -0.199 4.891 4.170 1.534 0.000 0.245 385 I C 2.658 178.792 176.117 0.028 0.000 1.102 385 I CA 1.280 62.520 61.300 -0.101 0.000 1.385 385 I CB -0.250 37.671 38.000 -0.132 0.000 1.064 385 I HN 0.206 nan 8.210 nan 0.000 0.414 386 S N 0.258 116.026 115.700 0.112 0.000 2.359 386 S HA -0.241 5.150 4.470 1.534 0.000 0.224 386 S C 1.666 176.371 174.600 0.176 0.000 1.035 386 S CA 1.392 59.669 58.200 0.128 0.000 1.018 386 S CB -0.532 62.761 63.200 0.155 0.000 0.876 386 S HN 0.583 nan 8.310 nan 0.000 0.448 387 W N 2.379 123.745 121.300 0.109 0.000 2.333 387 W HA -0.241 5.369 4.660 1.583 0.000 0.316 387 W C 2.484 179.076 176.519 0.122 0.000 1.215 387 W CA 1.654 59.084 57.345 0.142 0.000 1.278 387 W CB -0.694 28.889 29.460 0.205 0.000 1.154 387 W HN 0.350 nan 8.180 nan 0.000 0.486 388 A N 0.736 123.711 122.820 0.257 0.000 1.933 388 A HA -0.211 5.029 4.320 1.534 0.000 0.218 388 A C 2.151 179.887 177.584 0.253 0.000 1.175 388 A CA 1.783 53.961 52.037 0.234 0.000 0.628 388 A CB -0.925 18.246 19.000 0.284 0.000 0.814 388 A HN 0.404 nan 8.150 nan 0.000 0.444 389 R N -0.538 120.057 120.500 0.158 0.000 2.055 389 R HA -0.116 5.144 4.340 1.534 0.000 0.228 389 R C 2.561 178.849 176.300 -0.020 0.000 1.143 389 R CA 2.162 58.295 56.100 0.056 0.000 0.945 389 R CB -0.610 29.612 30.300 -0.129 0.000 0.841 389 R HN 0.666 nan 8.270 nan 0.000 0.429 390 T N -0.639 113.857 114.554 -0.097 0.000 2.867 390 T HA -0.022 5.248 4.350 1.534 0.000 0.268 390 T C 1.452 175.999 174.700 -0.255 0.000 1.057 390 T CA 0.862 62.867 62.100 -0.158 0.000 1.136 390 T CB 0.029 68.809 68.868 -0.145 0.000 0.874 390 T HN 0.046 nan 8.240 nan 0.000 0.466 391 K N 0.899 121.062 120.400 -0.396 0.000 2.410 391 K HA 0.193 5.434 4.320 1.534 0.000 0.200 391 K C 0.308 176.717 176.600 -0.317 0.000 1.023 391 K CA -0.070 55.928 56.287 -0.483 0.000 1.149 391 K CB 0.250 32.166 32.500 -0.973 0.000 0.859 391 K HN 0.319 nan 8.250 nan 0.000 0.514 392 K N 0.500 120.729 120.400 -0.286 0.000 3.209 392 K HA -0.166 5.074 4.320 1.534 0.000 0.289 392 K C 0.081 176.492 176.600 -0.314 0.000 1.191 392 K CA 0.593 56.590 56.287 -0.482 0.000 0.851 392 K CB -2.050 30.229 32.500 -0.368 0.000 1.242 392 K HN 0.177 nan 8.250 nan 0.000 0.480 393 I N 1.594 122.157 120.570 -0.012 0.000 2.441 393 I HA 0.128 5.218 4.170 1.534 0.000 0.287 393 I C -1.779 174.592 176.117 0.423 0.000 1.049 393 I CA -2.508 58.894 61.300 0.168 0.000 1.381 393 I CB -0.123 38.004 38.000 0.211 0.000 1.409 393 I HN -0.221 nan 8.210 nan 0.000 0.523 394 P HA 0.016 nan 4.420 nan 0.000 0.262 394 P C -0.842 176.674 177.300 0.361 0.000 1.182 394 P CA 0.525 63.876 63.100 0.417 0.000 0.761 394 P CB 0.174 31.995 31.700 0.203 0.000 0.795 395 F N 5.148 125.165 119.950 0.110 0.000 2.578 395 F HA 0.664 6.110 4.527 1.533 0.000 0.311 395 F C -2.020 173.593 175.800 -0.312 0.000 1.094 395 F CA -1.222 56.685 58.000 -0.154 0.000 0.923 395 F CB 1.452 40.250 39.000 -0.336 0.000 1.230 395 F HN 0.118 nan 8.300 nan 0.000 0.450 396 L N 4.883 125.247 121.223 -1.431 0.000 2.438 396 L HA 0.885 6.145 4.340 1.534 0.000 0.270 396 L C -1.053 174.899 176.870 -1.530 0.000 0.972 396 L CA -0.193 53.880 54.840 -1.278 0.000 0.831 396 L CB 2.079 43.713 42.059 -0.708 0.000 1.273 396 L HN 0.784 nan 8.230 nan 0.000 0.405 397 G N 4.196 112.305 108.800 -1.152 0.000 2.487 397 G HA2 0.594 5.474 3.960 1.534 0.000 0.314 397 G HA3 0.594 5.474 3.960 1.534 0.000 0.314 397 G C -1.587 173.047 174.900 -0.443 0.000 1.267 397 G CA -0.465 44.261 45.100 -0.622 0.000 0.937 397 G HN 0.467 nan 8.290 nan 0.000 0.481 398 V N 3.113 122.802 119.914 -0.375 0.000 2.347 398 V HA 0.384 5.424 4.120 1.534 0.000 0.280 398 V C 1.052 176.941 176.094 -0.342 0.000 1.021 398 V CA 0.047 62.111 62.300 -0.393 0.000 0.847 398 V CB -0.004 31.598 31.823 -0.368 0.000 0.990 398 V HN 1.328 nan 8.190 nan 0.000 0.444 399 C N 4.460 123.549 119.300 -0.351 0.000 1.440 399 C HA -0.308 5.073 4.460 1.534 0.000 0.081 399 C C 2.103 177.044 174.990 -0.081 0.000 0.614 399 C CA 1.568 60.451 59.018 -0.226 0.000 0.721 399 C CB -1.718 25.896 27.740 -0.210 0.000 3.213 399 C HN 0.952 nan 8.230 nan 0.000 1.086 400 L N 2.482 123.709 121.223 0.006 0.000 2.189 400 L HA 0.147 5.408 4.340 1.534 0.000 0.214 400 L C 2.297 179.195 176.870 0.047 0.000 1.097 400 L CA 3.349 58.233 54.840 0.074 0.000 0.764 400 L CB -1.220 40.918 42.059 0.132 0.000 0.900 400 L HN 0.846 nan 8.230 nan 0.000 0.436 401 G N -0.954 107.835 108.800 -0.019 0.000 2.422 401 G HA2 -0.309 4.572 3.960 1.534 0.000 0.218 401 G HA3 -0.309 4.572 3.960 1.534 0.000 0.218 401 G C 1.613 176.533 174.900 0.034 0.000 1.146 401 G CA 0.884 45.985 45.100 0.002 0.000 0.769 401 G HN 0.446 nan 8.290 nan 0.000 0.547 402 M N -0.040 119.532 119.600 -0.048 0.000 2.132 402 M HA -0.067 5.333 4.480 1.534 0.000 0.263 402 M C 2.733 179.060 176.300 0.045 0.000 1.065 402 M CA 1.452 56.731 55.300 -0.035 0.000 1.122 402 M CB -0.155 32.364 32.600 -0.135 0.000 1.365 402 M HN 0.282 nan 8.290 nan 0.000 0.411 403 Q N 0.264 120.095 119.800 0.051 0.000 2.084 403 Q HA -0.157 5.103 4.340 1.534 0.000 0.202 403 Q C 2.005 178.088 176.000 0.137 0.000 0.978 403 Q CA 1.546 57.407 55.803 0.096 0.000 0.844 403 Q CB -0.232 28.565 28.738 0.098 0.000 0.898 403 Q HN 0.532 nan 8.270 nan 0.000 0.426 404 L N 0.030 121.338 121.223 0.141 0.000 2.093 404 L HA -0.128 5.133 4.340 1.534 0.000 0.208 404 L C 2.476 179.444 176.870 0.163 0.000 1.085 404 L CA 0.794 55.728 54.840 0.156 0.000 0.755 404 L CB -0.558 41.586 42.059 0.142 0.000 0.904 404 L HN 0.213 nan 8.230 nan 0.000 0.435 405 A N -0.390 122.533 122.820 0.171 0.000 1.972 405 A HA -0.124 5.116 4.320 1.534 0.000 0.219 405 A C 2.352 180.085 177.584 0.248 0.000 1.169 405 A CA 1.503 53.664 52.037 0.207 0.000 0.635 405 A CB -0.662 18.479 19.000 0.235 0.000 0.810 405 A HN 0.190 nan 8.150 nan 0.000 0.446 406 V N 0.063 120.108 119.914 0.219 0.000 2.307 406 V HA -0.245 4.795 4.120 1.534 0.000 0.245 406 V C 2.408 178.716 176.094 0.357 0.000 1.045 406 V CA 1.986 64.448 62.300 0.269 0.000 1.024 406 V CB -0.576 31.373 31.823 0.211 0.000 0.651 406 V HN 0.584 nan 8.190 nan 0.000 0.449 407 I N -0.214 120.516 120.570 0.266 0.000 2.179 407 I HA -0.221 4.869 4.170 1.534 0.000 0.242 407 I C 2.700 178.937 176.117 0.200 0.000 1.088 407 I CA 1.646 63.085 61.300 0.231 0.000 1.357 407 I CB -0.405 37.706 38.000 0.185 0.000 1.051 407 I HN 0.346 nan 8.210 nan 0.000 0.409 408 E N 0.807 121.121 120.200 0.190 0.000 2.153 408 E HA -0.256 5.014 4.350 1.534 0.000 0.194 408 E C 2.119 178.799 176.600 0.132 0.000 0.988 408 E CA 1.415 57.898 56.400 0.140 0.000 0.811 408 E CB -0.112 29.665 29.700 0.129 0.000 0.746 408 E HN 0.453 nan 8.360 nan 0.000 0.466 409 F N 0.868 120.855 119.950 0.062 0.000 2.163 409 F HA -0.033 5.413 4.527 1.533 0.000 0.297 409 F C 2.203 177.999 175.800 -0.006 0.000 1.094 409 F CA 1.404 59.416 58.000 0.021 0.000 1.290 409 F CB -0.315 38.724 39.000 0.065 0.000 1.017 409 F HN 0.049 nan 8.300 nan 0.000 0.483 410 A N 0.784 123.705 122.820 0.168 0.000 1.858 410 A HA -0.185 5.055 4.320 1.534 0.000 0.216 410 A C 2.336 179.857 177.584 -0.105 0.000 1.190 410 A CA 1.750 53.775 52.037 -0.019 0.000 0.617 410 A CB -0.808 18.267 19.000 0.126 0.000 0.827 410 A HN 0.406 nan 8.150 nan 0.000 0.443 411 R N -0.504 119.980 120.500 -0.027 0.000 2.094 411 R HA -0.139 5.122 4.340 1.534 0.000 0.239 411 R C 1.158 177.396 176.300 -0.103 0.000 1.137 411 R CA 1.754 57.830 56.100 -0.041 0.000 0.943 411 R CB -0.273 30.033 30.300 0.011 0.000 0.850 411 R HN 0.550 nan 8.270 nan 0.000 0.433 412 N N -1.536 117.074 118.700 -0.151 0.000 2.220 412 N HA 0.051 5.711 4.740 1.534 0.000 0.195 412 N C 0.885 176.220 175.510 -0.292 0.000 1.123 412 N CA 0.359 53.305 53.050 -0.173 0.000 0.874 412 N CB 0.688 39.109 38.487 -0.109 0.000 0.995 412 N HN 0.205 nan 8.380 nan 0.000 0.498 413 C N -0.403 118.590 119.300 -0.512 0.000 2.964 413 C HA 0.375 5.755 4.460 1.534 0.000 0.358 413 C C 2.078 176.746 174.990 -0.537 0.000 1.289 413 C CA -0.186 58.431 59.018 -0.669 0.000 1.856 413 C CB -0.000 26.930 27.740 -1.349 0.000 2.488 413 C HN 0.266 nan 8.230 nan 0.000 0.604 414 L N 0.887 121.814 121.223 -0.494 0.000 2.616 414 L HA 0.205 5.465 4.340 1.534 0.000 0.229 414 L C 0.212 176.956 176.870 -0.211 0.000 1.110 414 L CA 0.219 54.862 54.840 -0.329 0.000 0.884 414 L CB -0.236 41.598 42.059 -0.376 0.000 1.115 414 L HN 0.302 nan 8.230 nan 0.000 0.481 415 N N 0.902 119.487 118.700 -0.191 0.000 2.725 415 N HA -0.183 5.477 4.740 1.534 0.000 0.249 415 N C -0.365 175.095 175.510 -0.084 0.000 1.103 415 N CA 0.816 53.794 53.050 -0.121 0.000 0.707 415 N CB -1.632 36.794 38.487 -0.102 0.000 1.043 415 N HN 0.275 nan 8.380 nan 0.000 0.553 416 L N 0.827 122.001 121.223 -0.082 0.000 2.328 416 L HA 0.164 5.424 4.340 1.534 0.000 0.280 416 L C 1.679 178.539 176.870 -0.017 0.000 1.111 416 L CA -0.436 54.381 54.840 -0.039 0.000 0.909 416 L CB 0.537 42.580 42.059 -0.027 0.000 1.277 416 L HN -0.132 nan 8.230 nan 0.000 0.433 417 K N 0.668 121.059 120.400 -0.014 0.000 2.280 417 K HA -0.093 5.147 4.320 1.534 0.000 0.202 417 K C 0.226 176.837 176.600 0.017 0.000 1.047 417 K CA 0.945 57.230 56.287 -0.003 0.000 0.942 417 K CB 0.222 32.718 32.500 -0.006 0.000 0.739 417 K HN 0.542 nan 8.250 nan 0.000 0.457 418 D N 0.179 120.594 120.400 0.025 0.000 2.395 418 D HA 0.115 5.675 4.640 1.534 0.000 0.213 418 D C -0.132 176.202 176.300 0.057 0.000 1.110 418 D CA -0.056 53.968 54.000 0.039 0.000 0.835 418 D CB 0.291 41.112 40.800 0.035 0.000 0.965 418 D HN 0.039 nan 8.370 nan 0.000 0.505 419 A N 0.785 123.642 122.820 0.062 0.000 2.567 419 A HA 0.223 5.464 4.320 1.534 0.000 0.240 419 A C 0.325 177.971 177.584 0.104 0.000 1.053 419 A CA 0.631 52.721 52.037 0.089 0.000 0.755 419 A CB 0.372 19.436 19.000 0.106 0.000 0.978 419 A HN 0.007 nan 8.150 nan 0.000 0.507 420 D N -0.203 120.262 120.400 0.109 0.000 2.752 420 D HA 0.578 6.138 4.640 1.534 0.000 0.313 420 D C -1.011 175.348 176.300 0.098 0.000 1.225 420 D CA -0.075 53.995 54.000 0.115 0.000 0.976 420 D CB 2.019 42.882 40.800 0.106 0.000 1.443 420 D HN 0.481 nan 8.370 nan 0.000 0.515 421 S N -0.992 114.749 115.700 0.069 0.000 2.473 421 S HA 0.405 5.795 4.470 1.534 0.000 0.307 421 S C 1.055 175.573 174.600 -0.138 0.000 1.094 421 S CA -0.033 58.127 58.200 -0.067 0.000 1.070 421 S CB 0.945 63.990 63.200 -0.259 0.000 1.019 421 S HN 0.440 nan 8.310 nan 0.000 0.480 422 T N 1.246 115.760 114.554 -0.066 0.000 3.035 422 T HA -0.002 5.269 4.350 1.534 0.000 0.268 422 T C 1.336 175.947 174.700 -0.149 0.000 1.109 422 T CA 1.044 63.140 62.100 -0.006 0.000 1.119 422 T CB -0.375 68.571 68.868 0.131 0.000 0.900 422 T HN 0.772 nan 8.240 nan 0.000 0.503 423 E N 0.366 120.153 120.200 -0.688 0.000 2.171 423 E HA -0.136 5.134 4.350 1.534 0.000 0.197 423 E C 1.140 177.360 176.600 -0.633 0.000 0.997 423 E CA 1.386 57.075 56.400 -1.185 0.000 0.810 423 E CB -0.178 28.203 29.700 -2.197 0.000 0.738 423 E HN 0.811 nan 8.360 nan 0.000 0.467 424 F N -0.396 119.467 119.950 -0.145 0.000 2.480 424 F HA 0.205 5.654 4.527 1.537 0.000 0.280 424 F C 0.704 176.493 175.800 -0.018 0.000 1.002 424 F CA -0.681 57.279 58.000 -0.066 0.000 1.325 424 F CB 0.312 39.280 39.000 -0.053 0.000 1.134 424 F HN -0.240 nan 8.300 nan 0.000 0.646 425 R N 1.851 122.447 120.500 0.160 0.000 2.278 425 R HA 0.292 5.552 4.340 1.534 0.000 0.322 425 R C -2.677 173.662 176.300 0.066 0.000 1.058 425 R CA -1.914 54.246 56.100 0.100 0.000 0.991 425 R CB 0.075 30.431 30.300 0.093 0.000 1.140 425 R HN 0.071 nan 8.270 nan 0.000 0.518 426 P HA -0.107 nan 4.420 nan 0.000 0.219 426 P C 0.175 177.512 177.300 0.062 0.000 1.146 426 P CA 1.075 64.214 63.100 0.065 0.000 0.808 426 P CB 0.290 32.030 31.700 0.068 0.000 0.779 427 N N -0.816 117.917 118.700 0.056 0.000 2.276 427 N HA 0.164 5.824 4.740 1.534 0.000 0.212 427 N C 0.168 175.708 175.510 0.050 0.000 1.127 427 N CA -0.112 52.968 53.050 0.050 0.000 0.834 427 N CB -0.183 38.330 38.487 0.043 0.000 1.014 427 N HN 0.020 nan 8.380 nan 0.000 0.491 428 A N 1.956 124.810 122.820 0.056 0.000 2.573 428 A HA 0.090 5.330 4.320 1.534 0.000 0.250 428 A C -0.889 176.727 177.584 0.053 0.000 1.049 428 A CA -0.517 51.554 52.037 0.058 0.000 0.767 428 A CB 0.249 19.288 19.000 0.066 0.000 0.965 428 A HN 0.057 nan 8.150 nan 0.000 0.514 429 P HA -0.063 nan 4.420 nan 0.000 0.218 429 P C 0.017 177.345 177.300 0.046 0.000 1.148 429 P CA 1.066 64.191 63.100 0.042 0.000 0.822 429 P CB 0.044 31.766 31.700 0.036 0.000 0.784 430 V N 0.954 120.900 119.914 0.054 0.000 2.235 430 V HA 0.229 5.270 4.120 1.534 0.000 0.266 430 V C -2.393 173.747 176.094 0.077 0.000 1.055 430 V CA -1.675 60.663 62.300 0.062 0.000 0.844 430 V CB 1.030 32.889 31.823 0.060 0.000 1.097 430 V HN 0.019 nan 8.190 nan 0.000 0.453 431 P HA 0.176 nan 4.420 nan 0.000 0.238 431 P C 0.648 178.007 177.300 0.099 0.000 1.794 431 P CA -0.219 62.931 63.100 0.083 0.000 1.088 431 P CB 1.333 33.077 31.700 0.073 0.000 1.923 432 L N 3.780 125.074 121.223 0.118 0.000 2.109 432 L HA 0.029 5.289 4.340 1.534 0.000 0.207 432 L C 0.440 177.390 176.870 0.134 0.000 1.086 432 L CA 1.660 56.591 54.840 0.152 0.000 0.760 432 L CB 0.126 42.304 42.059 0.198 0.000 0.910 432 L HN -0.044 nan 8.230 nan 0.000 0.437 433 V N 1.661 121.648 119.914 0.122 0.000 2.448 433 V HA 0.410 5.450 4.120 1.534 0.000 0.295 433 V C -0.066 176.131 176.094 0.172 0.000 1.025 433 V CA -0.609 61.769 62.300 0.130 0.000 0.859 433 V CB 1.447 33.336 31.823 0.109 0.000 0.988 433 V HN 0.213 nan 8.190 nan 0.000 0.431 434 I N 0.086 120.776 120.570 0.201 0.000 3.042 434 I HA 0.702 5.793 4.170 1.534 0.000 0.310 434 I C -0.852 175.304 176.117 0.066 0.000 1.117 434 I CA -0.954 60.459 61.300 0.187 0.000 1.003 434 I CB 2.224 40.272 38.000 0.079 0.000 1.228 434 I HN 0.379 nan 8.210 nan 0.000 0.443 435 D N 3.931 124.251 120.400 -0.133 0.000 2.336 435 D HA 0.296 5.856 4.640 1.534 0.000 0.249 435 D C -0.776 175.343 176.300 -0.302 0.000 1.213 435 D CA 0.222 53.861 54.000 -0.601 0.000 0.870 435 D CB 0.784 41.254 40.800 -0.550 0.000 1.076 435 D HN 0.647 nan 8.370 nan 0.000 0.483 436 M N 6.492 125.914 119.600 -0.297 0.000 2.126 436 M HA 0.298 5.698 4.480 1.534 0.000 0.217 436 M C -2.767 173.425 176.300 -0.179 0.000 0.873 436 M CA -1.665 53.544 55.300 -0.153 0.000 0.707 436 M CB 1.579 34.133 32.600 -0.076 0.000 1.515 436 M HN 0.117 nan 8.290 nan 0.000 0.369 437 P HA 0.218 nan 4.420 nan 0.000 0.281 437 P C -1.074 176.047 177.300 -0.298 0.000 1.249 437 P CA -0.031 62.888 63.100 -0.302 0.000 0.810 437 P CB 0.677 32.141 31.700 -0.393 0.000 1.008 438 E N 1.102 121.160 120.200 -0.237 0.000 2.265 438 E HA 0.056 5.327 4.350 1.534 0.000 0.272 438 E C -0.063 176.413 176.600 -0.207 0.000 1.067 438 E CA 0.258 56.559 56.400 -0.164 0.000 0.900 438 E CB -0.008 29.614 29.700 -0.130 0.000 1.017 438 E HN 0.496 nan 8.360 nan 0.000 0.431 448 M N 1.067 120.581 119.600 -0.144 0.000 2.314 448 M HA 0.516 5.917 4.480 1.534 0.000 0.342 448 M C 0.346 176.549 176.300 -0.162 0.000 1.171 448 M CA -0.795 54.418 55.300 -0.146 0.000 1.098 448 M CB 1.183 33.723 32.600 -0.099 0.000 1.559 448 M HN 0.742 nan 8.290 nan 0.000 0.459 449 R N 3.673 124.032 120.500 -0.236 0.000 2.343 449 R HA 0.426 5.687 4.340 1.534 0.000 0.326 449 R C -1.743 174.462 176.300 -0.158 0.000 1.055 449 R CA 0.257 56.198 56.100 -0.265 0.000 0.961 449 R CB 0.023 30.052 30.300 -0.452 0.000 0.978 449 R HN 0.685 nan 8.270 nan 0.000 0.443 450 L N 3.583 124.753 121.223 -0.089 0.000 2.303 450 L HA 0.665 5.926 4.340 1.534 0.000 0.256 450 L C 0.374 177.243 176.870 -0.001 0.000 1.034 450 L CA -0.228 54.603 54.840 -0.015 0.000 0.832 450 L CB 2.204 44.238 42.059 -0.040 0.000 1.403 450 L HN 0.958 nan 8.230 nan 0.000 0.419 451 G N 0.780 109.596 108.800 0.026 0.000 2.750 451 G HA2 -0.221 4.660 3.960 1.534 0.000 0.228 451 G HA3 -0.221 4.660 3.960 1.534 0.000 0.228 451 G C -0.886 174.062 174.900 0.081 0.000 1.367 451 G CA -0.719 44.395 45.100 0.022 0.000 0.871 451 G HN 0.414 nan 8.290 nan 0.000 0.560 452 I N 1.855 122.460 120.570 0.059 0.000 2.556 452 I HA 0.454 5.544 4.170 1.534 0.000 0.284 452 I C 0.967 177.105 176.117 0.035 0.000 1.114 452 I CA 0.357 61.710 61.300 0.087 0.000 1.418 452 I CB 0.789 38.825 38.000 0.060 0.000 1.394 452 I HN 0.531 nan 8.210 nan 0.000 0.552 453 R N 4.659 125.184 120.500 0.043 0.000 2.836 453 R HA 0.522 5.782 4.340 1.534 0.000 0.269 453 R C -0.643 175.638 176.300 -0.032 0.000 1.010 453 R CA -1.385 54.653 56.100 -0.103 0.000 0.930 453 R CB 1.280 31.321 30.300 -0.432 0.000 1.218 453 R HN 0.382 nan 8.270 nan 0.000 0.473 454 R N -0.107 120.360 120.500 -0.055 0.000 2.441 454 R HA 0.333 5.593 4.340 1.534 0.000 0.284 454 R C -0.653 175.642 176.300 -0.009 0.000 1.070 454 R CA 0.450 56.546 56.100 -0.007 0.000 1.047 454 R CB 0.840 31.097 30.300 -0.071 0.000 1.016 454 R HN 0.449 nan 8.270 nan 0.000 0.477 455 T N 3.275 117.823 114.554 -0.008 0.000 2.841 455 T HA 0.369 5.639 4.350 1.534 0.000 0.285 455 T C -1.135 173.502 174.700 -0.105 0.000 0.991 455 T CA -0.609 61.464 62.100 -0.045 0.000 0.966 455 T CB 1.406 70.243 68.868 -0.051 0.000 0.962 455 T HN 0.231 nan 8.240 nan 0.000 0.438 456 V N 4.369 124.238 119.914 -0.075 0.000 2.370 456 V HA 0.464 5.504 4.120 1.534 0.000 0.283 456 V C -0.121 175.941 176.094 -0.053 0.000 1.023 456 V CA -1.046 61.247 62.300 -0.011 0.000 0.857 456 V CB 0.396 32.243 31.823 0.040 0.000 0.985 456 V HN 0.796 nan 8.190 nan 0.000 0.443 457 F N 3.498 123.507 119.950 0.098 0.000 2.563 457 F HA 0.156 5.603 4.527 1.533 0.000 0.363 457 F C 1.575 177.420 175.800 0.074 0.000 1.123 457 F CA 0.222 58.271 58.000 0.083 0.000 1.307 457 F CB 0.693 39.737 39.000 0.073 0.000 1.115 457 F HN 0.485 nan 8.300 nan 0.000 0.592 458 K N 0.287 120.843 120.400 0.260 0.000 2.353 458 K HA 0.135 5.375 4.320 1.534 0.000 0.195 458 K C 0.400 177.089 176.600 0.148 0.000 1.031 458 K CA 0.278 56.663 56.287 0.164 0.000 1.079 458 K CB 0.722 33.299 32.500 0.128 0.000 0.857 458 K HN 0.652 nan 8.250 nan 0.000 0.535 459 T N -0.323 114.335 114.554 0.173 0.000 2.769 459 T HA 0.165 5.436 4.350 1.534 0.000 0.306 459 T C -0.511 174.234 174.700 0.074 0.000 1.400 459 T CA -0.568 61.598 62.100 0.110 0.000 1.007 459 T CB 1.929 70.854 68.868 0.096 0.000 1.392 459 T HN 0.033 nan 8.240 nan 0.000 0.500 460 E N 0.607 120.827 120.200 0.033 0.000 2.415 460 E HA 0.100 5.370 4.350 1.534 0.000 0.197 460 E C -0.234 176.353 176.600 -0.022 0.000 1.007 460 E CA 0.061 56.453 56.400 -0.014 0.000 0.890 460 E CB 0.146 29.841 29.700 -0.007 0.000 0.891 460 E HN 0.417 nan 8.360 nan 0.000 0.496 461 N N 1.623 120.327 118.700 0.007 0.000 2.739 461 N HA 0.080 5.740 4.740 1.534 0.000 0.266 461 N C -1.213 174.308 175.510 0.019 0.000 1.168 461 N CA 0.083 53.139 53.050 0.010 0.000 1.055 461 N CB 0.959 39.458 38.487 0.020 0.000 1.393 461 N HN -0.124 nan 8.380 nan 0.000 0.514 462 S N 1.085 116.785 115.700 0.000 0.000 2.603 462 S HA 0.277 5.667 4.470 1.534 0.000 0.274 462 S C 0.629 175.243 174.600 0.022 0.000 1.168 462 S CA -0.776 57.439 58.200 0.025 0.000 0.963 462 S CB 0.565 63.796 63.200 0.052 0.000 1.078 462 S HN 0.309 nan 8.310 nan 0.000 0.477 463 I N 5.600 126.208 120.570 0.063 0.000 2.286 463 I HA -0.021 5.069 4.170 1.534 0.000 0.248 463 I C 1.676 177.873 176.117 0.135 0.000 1.115 463 I CA 1.605 62.965 61.300 0.101 0.000 1.392 463 I CB -0.202 37.881 38.000 0.138 0.000 1.065 463 I HN 0.829 nan 8.210 nan 0.000 0.418 464 L N -0.014 121.314 121.223 0.175 0.000 2.056 464 L HA -0.169 5.091 4.340 1.534 0.000 0.207 464 L C 2.753 179.809 176.870 0.311 0.000 1.078 464 L CA 1.355 56.382 54.840 0.312 0.000 0.749 464 L CB -0.633 41.706 42.059 0.467 0.000 0.901 464 L HN 0.277 nan 8.230 nan 0.000 0.433 465 R N 0.734 121.192 120.500 -0.069 0.000 2.096 465 R HA -0.236 5.025 4.340 1.534 0.000 0.240 465 R C 2.279 178.480 176.300 -0.165 0.000 1.139 465 R CA 1.862 57.602 56.100 -0.600 0.000 0.952 465 R CB -0.033 29.698 30.300 -0.949 0.000 0.854 465 R HN 0.273 nan 8.270 nan 0.000 0.436 466 K N 0.207 120.567 120.400 -0.068 0.000 2.057 466 K HA -0.122 5.118 4.320 1.534 0.000 0.207 466 K C 2.133 178.765 176.600 0.053 0.000 1.049 466 K CA 1.507 57.787 56.287 -0.011 0.000 0.931 466 K CB -0.171 32.332 32.500 0.005 0.000 0.714 466 K HN 0.194 nan 8.250 nan 0.000 0.440 467 L N -0.497 120.788 121.223 0.102 0.000 2.131 467 L HA -0.179 5.082 4.340 1.534 0.000 0.210 467 L C 1.742 178.642 176.870 0.050 0.000 1.092 467 L CA 1.207 56.110 54.840 0.105 0.000 0.759 467 L CB -0.241 41.849 42.059 0.051 0.000 0.903 467 L HN 0.232 nan 8.230 nan 0.000 0.435 468 Y N -0.325 120.028 120.300 0.088 0.000 2.529 468 Y HA 0.113 5.583 4.550 1.534 0.000 0.290 468 Y C 1.640 177.550 175.900 0.016 0.000 1.177 468 Y CA 0.430 58.578 58.100 0.081 0.000 1.305 468 Y CB 0.386 38.939 38.460 0.155 0.000 1.047 468 Y HN 0.281 nan 8.280 nan 0.000 0.522 469 G N 0.151 109.018 108.800 0.112 0.000 2.130 469 G HA2 -0.259 4.621 3.960 1.534 0.000 0.216 469 G HA3 -0.259 4.621 3.960 1.534 0.000 0.216 469 G C 0.078 174.971 174.900 -0.011 0.000 0.999 469 G CA 0.070 45.191 45.100 0.035 0.000 0.686 469 G HN 0.424 nan 8.290 nan 0.000 0.515 470 D N -2.151 118.221 120.400 -0.047 0.000 3.077 470 D HA -0.183 5.378 4.640 1.534 0.000 0.212 470 D C 1.035 177.278 176.300 -0.094 0.000 1.125 470 D CA 1.251 55.192 54.000 -0.099 0.000 0.970 470 D CB -1.620 39.140 40.800 -0.067 0.000 1.110 470 D HN 1.044 nan 8.370 nan 0.000 0.419 471 V N 0.954 120.823 119.914 -0.075 0.000 2.872 471 V HA 0.032 5.072 4.120 1.534 0.000 0.307 471 V C -0.526 175.568 176.094 0.001 0.000 1.072 471 V CA -0.350 61.902 62.300 -0.080 0.000 1.148 471 V CB 0.428 32.155 31.823 -0.160 0.000 0.954 471 V HN -0.032 nan 8.190 nan 0.000 0.490 472 P HA 0.090 nan 4.420 nan 0.000 0.241 472 P C -0.335 177.268 177.300 0.506 0.000 1.191 472 P CA 0.728 63.997 63.100 0.283 0.000 0.771 472 P CB -0.005 31.865 31.700 0.283 0.000 0.929 473 F N -0.362 119.730 119.950 0.236 0.000 2.719 473 F HA 0.625 6.072 4.527 1.534 0.000 0.309 473 F C -1.451 174.342 175.800 -0.012 0.000 1.138 473 F CA -1.946 56.099 58.000 0.076 0.000 0.943 473 F CB 0.567 39.572 39.000 0.007 0.000 1.304 473 F HN -0.221 nan 8.300 nan 0.000 0.445 474 I N -1.027 119.489 120.570 -0.090 0.000 3.145 474 I HA 0.773 5.864 4.170 1.534 0.000 0.313 474 I C -1.539 174.513 176.117 -0.108 0.000 1.122 474 I CA -1.038 60.103 61.300 -0.265 0.000 0.987 474 I CB 2.640 40.268 38.000 -0.619 0.000 1.236 474 I HN 0.738 nan 8.210 nan 0.000 0.453 475 E N 2.488 122.616 120.200 -0.120 0.000 2.216 475 E HA 0.479 5.749 4.350 1.534 0.000 0.260 475 E C -1.323 175.224 176.600 -0.088 0.000 0.880 475 E CA -0.659 55.715 56.400 -0.043 0.000 0.765 475 E CB 2.132 31.864 29.700 0.054 0.000 1.174 475 E HN 0.481 nan 8.360 nan 0.000 0.417 476 E N 1.512 121.646 120.200 -0.109 0.000 2.445 476 E HA 0.374 5.644 4.350 1.534 0.000 0.273 476 E C -0.808 175.883 176.600 0.151 0.000 0.961 476 E CA -0.963 55.383 56.400 -0.090 0.000 0.807 476 E CB 2.346 31.718 29.700 -0.546 0.000 1.362 476 E HN 0.255 nan 8.360 nan 0.000 0.453 477 R N 0.941 121.579 120.500 0.230 0.000 2.349 477 R HA 0.277 5.538 4.340 1.534 0.000 0.299 477 R C -0.544 175.960 176.300 0.340 0.000 1.027 477 R CA -0.121 56.158 56.100 0.298 0.000 0.958 477 R CB 0.566 30.998 30.300 0.220 0.000 1.047 477 R HN 0.461 nan 8.270 nan 0.000 0.468 478 H N 3.128 122.358 119.070 0.267 0.000 2.622 478 H HA 0.366 5.843 4.556 1.534 0.000 0.363 478 H C -0.504 174.976 175.328 0.253 0.000 1.151 478 H CA -0.894 55.377 56.048 0.372 0.000 1.184 478 H CB 2.205 32.135 29.762 0.280 0.000 1.643 478 H HN 0.379 nan 8.280 nan 0.000 0.531 479 R N 2.386 123.181 120.500 0.492 0.000 3.101 479 R HA 0.129 5.389 4.340 1.534 0.000 0.242 479 R C -1.893 174.665 176.300 0.431 0.000 1.831 479 R CA -0.497 55.784 56.100 0.302 0.000 1.321 479 R CB 0.264 30.684 30.300 0.201 0.000 1.512 479 R HN 0.962 nan 8.270 nan 0.000 0.568 480 H N -0.529 118.685 119.070 0.240 0.000 3.068 480 H HA 0.360 5.836 4.556 1.534 0.000 0.342 480 H C -0.392 175.010 175.328 0.122 0.000 1.284 480 H CA -1.065 55.121 56.048 0.230 0.000 1.181 480 H CB 1.038 30.958 29.762 0.264 0.000 1.898 480 H HN 0.302 nan 8.280 nan 0.000 0.540 481 R N 1.224 121.820 120.500 0.160 0.000 2.556 481 R HA 0.238 5.498 4.340 1.534 0.000 0.276 481 R C -1.099 175.085 176.300 -0.194 0.000 0.931 481 R CA -0.232 55.818 56.100 -0.083 0.000 1.061 481 R CB 0.495 30.671 30.300 -0.207 0.000 1.432 481 R HN 0.280 nan 8.270 nan 0.000 0.547 482 F N 3.177 123.197 119.950 0.117 0.000 2.404 482 F HA 0.393 5.842 4.527 1.536 0.000 0.358 482 F C 0.301 176.151 175.800 0.085 0.000 1.120 482 F CA -0.279 57.758 58.000 0.062 0.000 1.144 482 F CB 1.144 40.144 39.000 -0.001 0.000 1.133 482 F HN -0.105 nan 8.300 nan 0.000 0.495 483 E N 1.943 122.242 120.200 0.167 0.000 2.359 483 E HA 0.399 5.669 4.350 1.534 0.000 0.266 483 E C -0.806 175.836 176.600 0.070 0.000 0.920 483 E CA -1.056 55.409 56.400 0.107 0.000 0.788 483 E CB 2.269 32.009 29.700 0.067 0.000 1.279 483 E HN 0.140 nan 8.360 nan 0.000 0.438 484 V N 2.420 122.343 119.914 0.015 0.000 2.617 484 V HA -0.082 4.959 4.120 1.534 0.000 0.304 484 V C 0.825 176.889 176.094 -0.049 0.000 1.040 484 V CA -0.120 62.162 62.300 -0.030 0.000 1.149 484 V CB -0.172 31.556 31.823 -0.159 0.000 0.914 484 V HN 0.519 nan 8.190 nan 0.000 0.487 485 N N 7.133 125.832 118.700 -0.002 0.000 2.431 485 N HA 0.115 5.775 4.740 1.534 0.000 0.265 485 N C -1.546 173.944 175.510 -0.034 0.000 1.184 485 N CA -1.716 51.337 53.050 0.005 0.000 0.943 485 N CB 1.555 40.075 38.487 0.054 0.000 1.080 485 N HN 0.303 nan 8.380 nan 0.000 0.477 486 P HA -0.069 nan 4.420 nan 0.000 0.219 486 P C 0.654 177.943 177.300 -0.018 0.000 1.146 486 P CA 0.950 64.009 63.100 -0.069 0.000 0.808 486 P CB 0.346 32.012 31.700 -0.056 0.000 0.779 487 N N -0.665 118.042 118.700 0.011 0.000 2.289 487 N HA -0.081 5.580 4.740 1.534 0.000 0.184 487 N C 1.401 176.952 175.510 0.070 0.000 1.016 487 N CA 0.987 54.058 53.050 0.036 0.000 0.872 487 N CB -0.557 37.952 38.487 0.037 0.000 0.973 487 N HN 0.274 nan 8.380 nan 0.000 0.433 488 L N 0.095 121.376 121.223 0.097 0.000 2.640 488 L HA 0.259 5.519 4.340 1.534 0.000 0.230 488 L C 1.713 178.766 176.870 0.304 0.000 1.123 488 L CA -0.098 54.854 54.840 0.187 0.000 0.900 488 L CB 0.125 42.318 42.059 0.223 0.000 1.146 488 L HN 0.011 nan 8.230 nan 0.000 0.484 489 I N 0.458 121.128 120.570 0.166 0.000 2.208 489 I HA -0.350 4.740 4.170 1.534 0.000 0.245 489 I C 2.633 178.959 176.117 0.349 0.000 1.097 489 I CA 1.482 62.877 61.300 0.159 0.000 1.363 489 I CB -0.235 37.693 38.000 -0.121 0.000 1.051 489 I HN 0.299 nan 8.210 nan 0.000 0.413 490 K N 0.927 121.462 120.400 0.225 0.000 2.103 490 K HA -0.236 5.004 4.320 1.534 0.000 0.207 490 K C 1.980 178.713 176.600 0.221 0.000 1.048 490 K CA 1.440 57.843 56.287 0.193 0.000 0.930 490 K CB -0.040 32.530 32.500 0.117 0.000 0.716 490 K HN 0.415 nan 8.250 nan 0.000 0.444 491 Q N -0.852 119.086 119.800 0.231 0.000 2.508 491 Q HA -0.133 5.127 4.340 1.534 0.000 0.214 491 Q C 1.140 177.155 176.000 0.024 0.000 0.979 491 Q CA 0.806 56.667 55.803 0.097 0.000 0.911 491 Q CB 0.055 28.801 28.738 0.013 0.000 0.969 491 Q HN 0.329 nan 8.270 nan 0.000 0.504 492 F N 0.901 120.958 119.950 0.178 0.000 2.698 492 F HA 0.088 5.535 4.527 1.533 0.000 0.295 492 F C 0.672 176.551 175.800 0.132 0.000 1.124 492 F CA -0.111 58.004 58.000 0.192 0.000 1.426 492 F CB 0.329 39.484 39.000 0.258 0.000 1.120 492 F HN -0.072 nan 8.300 nan 0.000 0.583 493 E N 1.062 121.424 120.200 0.269 0.000 2.481 493 E HA -0.067 5.203 4.350 1.534 0.000 0.263 493 E C 0.323 176.994 176.600 0.119 0.000 0.992 493 E CA 0.343 56.846 56.400 0.171 0.000 0.938 493 E CB 0.013 29.792 29.700 0.133 0.000 0.933 493 E HN 0.262 nan 8.360 nan 0.000 0.453 494 Q N -0.152 119.705 119.800 0.095 0.000 2.439 494 Q HA -0.272 4.988 4.340 1.534 0.000 0.247 494 Q C -0.318 175.725 176.000 0.072 0.000 0.899 494 Q CA 0.726 56.570 55.803 0.068 0.000 1.201 494 Q CB -1.214 27.555 28.738 0.051 0.000 1.608 494 Q HN 0.511 nan 8.270 nan 0.000 0.563 495 N N -0.486 118.279 118.700 0.109 0.000 2.518 495 N HA 0.131 5.791 4.740 1.534 0.000 0.284 495 N C 0.062 175.649 175.510 0.129 0.000 1.230 495 N CA -0.631 52.509 53.050 0.149 0.000 0.941 495 N CB 0.876 39.507 38.487 0.240 0.000 1.219 495 N HN -0.044 nan 8.380 nan 0.000 0.560 496 D N 0.379 120.883 120.400 0.173 0.000 2.317 496 D HA 0.028 5.588 4.640 1.534 0.000 0.211 496 D C 0.128 176.327 176.300 -0.169 0.000 0.966 496 D CA 0.542 54.562 54.000 0.033 0.000 0.876 496 D CB 0.105 40.947 40.800 0.071 0.000 0.927 496 D HN 0.224 nan 8.370 nan 0.000 0.519 497 L N 0.818 121.787 121.223 -0.425 0.000 2.281 497 L HA 0.243 5.503 4.340 1.534 0.000 0.285 497 L C -0.371 176.206 176.870 -0.489 0.000 1.074 497 L CA 0.045 54.471 54.840 -0.690 0.000 0.817 497 L CB 1.152 42.375 42.059 -1.393 0.000 1.168 497 L HN -0.302 nan 8.230 nan 0.000 0.434 498 S N 4.746 120.194 115.700 -0.421 0.000 2.501 498 S HA 0.561 5.952 4.470 1.534 0.000 0.301 498 S C -0.706 173.628 174.600 -0.443 0.000 1.096 498 S CA -0.360 57.634 58.200 -0.344 0.000 1.063 498 S CB 0.884 64.012 63.200 -0.120 0.000 1.042 498 S HN 0.351 nan 8.310 nan 0.000 0.494 499 F N 1.523 121.422 119.950 -0.084 0.000 2.413 499 F HA 0.303 5.750 4.527 1.534 0.000 0.359 499 F C 1.060 176.851 175.800 -0.015 0.000 1.122 499 F CA -0.405 57.547 58.000 -0.080 0.000 1.160 499 F CB 0.592 39.526 39.000 -0.111 0.000 1.146 499 F HN 0.337 nan 8.300 nan 0.000 0.514 500 V N 2.729 122.734 119.914 0.151 0.000 3.643 500 V HA 0.386 5.426 4.120 1.534 0.000 0.280 500 V C 0.816 177.020 176.094 0.184 0.000 1.351 500 V CA 0.425 62.825 62.300 0.167 0.000 1.073 500 V CB 0.294 32.211 31.823 0.157 0.000 0.863 500 V HN 0.833 nan 8.190 nan 0.000 0.436 501 G N -0.625 108.238 108.800 0.105 0.000 2.696 501 G HA2 0.669 5.550 3.960 1.534 0.000 0.295 501 G HA3 0.669 5.550 3.960 1.534 0.000 0.295 501 G C -1.592 173.318 174.900 0.017 0.000 1.398 501 G CA -0.268 44.826 45.100 -0.010 0.000 0.920 501 G HN 0.071 nan 8.290 nan 0.000 0.492 502 Q N -0.380 119.415 119.800 -0.009 0.000 2.462 502 Q HA 0.346 5.606 4.340 1.534 0.000 0.285 502 Q C -1.073 174.937 176.000 0.016 0.000 1.035 502 Q CA -0.916 54.892 55.803 0.009 0.000 0.799 502 Q CB 2.615 31.355 28.738 0.003 0.000 1.452 502 Q HN 0.761 nan 8.270 nan 0.000 0.404 503 D N 0.105 120.521 120.400 0.026 0.000 2.384 503 D HA -0.017 5.544 4.640 1.534 0.000 0.244 503 D C 0.905 177.192 176.300 -0.022 0.000 1.251 503 D CA -0.182 53.823 54.000 0.009 0.000 0.961 503 D CB 0.609 41.416 40.800 0.011 0.000 1.116 503 D HN 0.289 nan 8.370 nan 0.000 0.484 504 V N 0.585 120.472 119.914 -0.045 0.000 2.343 504 V HA -0.234 4.806 4.120 1.534 0.000 0.247 504 V C 1.723 177.790 176.094 -0.045 0.000 1.051 504 V CA 2.168 64.434 62.300 -0.058 0.000 1.036 504 V CB -0.629 31.142 31.823 -0.086 0.000 0.654 504 V HN 0.543 nan 8.190 nan 0.000 0.451 505 D N 0.064 120.439 120.400 -0.041 0.000 2.263 505 D HA -0.018 5.542 4.640 1.534 0.000 0.208 505 D C 1.824 178.107 176.300 -0.028 0.000 0.971 505 D CA 1.312 55.292 54.000 -0.034 0.000 0.867 505 D CB -0.290 40.490 40.800 -0.033 0.000 0.929 505 D HN 0.570 nan 8.370 nan 0.000 0.492 506 G N 0.794 109.579 108.800 -0.025 0.000 2.143 506 G HA2 -0.261 4.619 3.960 1.534 0.000 0.248 506 G HA3 -0.261 4.619 3.960 1.534 0.000 0.248 506 G C 0.606 175.484 174.900 -0.037 0.000 0.991 506 G CA 0.484 45.569 45.100 -0.026 0.000 0.689 506 G HN 0.249 nan 8.290 nan 0.000 0.522 507 D N -0.508 119.872 120.400 -0.034 0.000 2.355 507 D HA 0.107 5.667 4.640 1.534 0.000 0.206 507 D C 1.361 177.631 176.300 -0.050 0.000 1.010 507 D CA 0.402 54.378 54.000 -0.041 0.000 0.875 507 D CB 0.349 41.132 40.800 -0.028 0.000 0.966 507 D HN 0.484 nan 8.370 nan 0.000 0.512 508 R N 0.714 121.195 120.500 -0.031 0.000 2.360 508 R HA 0.335 5.595 4.340 1.534 0.000 0.318 508 R C -0.277 176.004 176.300 -0.031 0.000 0.950 508 R CA -0.587 55.506 56.100 -0.011 0.000 0.837 508 R CB 1.639 31.981 30.300 0.070 0.000 1.165 508 R HN -0.164 nan 8.270 nan 0.000 0.458 509 M N 2.908 122.447 119.600 -0.102 0.000 2.184 509 M HA 0.090 5.491 4.480 1.534 0.000 0.351 509 M C 0.446 176.745 176.300 -0.002 0.000 1.395 509 M CA 0.739 55.984 55.300 -0.092 0.000 1.117 509 M CB 0.520 32.938 32.600 -0.303 0.000 1.708 509 M HN 0.659 nan 8.290 nan 0.000 0.468 510 E N 2.618 122.838 120.200 0.032 0.000 2.572 510 E HA 0.361 5.632 4.350 1.534 0.000 0.220 510 E C -0.293 176.272 176.600 -0.058 0.000 0.945 510 E CA 0.214 56.621 56.400 0.011 0.000 1.070 510 E CB 1.147 30.939 29.700 0.153 0.000 1.090 510 E HN 0.566 nan 8.360 nan 0.000 0.506 511 I N 2.352 122.921 120.570 -0.002 0.000 2.607 511 I HA 0.384 5.474 4.170 1.534 0.000 0.290 511 I C -0.688 175.436 176.117 0.012 0.000 1.129 511 I CA -1.074 60.208 61.300 -0.030 0.000 1.042 511 I CB 2.150 40.169 38.000 0.031 0.000 1.242 511 I HN -0.051 nan 8.210 nan 0.000 0.421 512 I N 1.894 122.432 120.570 -0.053 0.000 2.689 512 I HA 0.730 5.820 4.170 1.534 0.000 0.299 512 I C -1.111 174.947 176.117 -0.098 0.000 1.059 512 I CA -0.429 60.809 61.300 -0.104 0.000 1.055 512 I CB 2.442 40.343 38.000 -0.165 0.000 1.243 512 I HN 0.545 nan 8.210 nan 0.000 0.425 513 E N 4.020 124.150 120.200 -0.117 0.000 2.340 513 E HA 0.532 5.803 4.350 1.534 0.000 0.273 513 E C -1.749 174.780 176.600 -0.118 0.000 0.891 513 E CA -0.915 55.435 56.400 -0.082 0.000 0.757 513 E CB 3.361 33.029 29.700 -0.054 0.000 1.231 513 E HN 0.536 nan 8.360 nan 0.000 0.439 514 L N 2.145 123.326 121.223 -0.070 0.000 2.287 514 L HA 0.591 5.852 4.340 1.534 0.000 0.287 514 L C -0.573 176.261 176.870 -0.061 0.000 1.022 514 L CA -0.233 54.510 54.840 -0.161 0.000 0.814 514 L CB 1.181 43.027 42.059 -0.355 0.000 1.217 514 L HN 0.705 nan 8.230 nan 0.000 0.420 515 A N 3.669 126.455 122.820 -0.055 0.000 2.351 515 A HA 0.375 5.616 4.320 1.534 0.000 0.257 515 A C 0.597 178.197 177.584 0.026 0.000 1.087 515 A CA -0.100 51.936 52.037 -0.001 0.000 0.798 515 A CB -0.011 18.986 19.000 -0.005 0.000 1.033 515 A HN 0.916 nan 8.150 nan 0.000 0.488 516 N N -0.283 118.444 118.700 0.044 0.000 2.747 516 N HA -0.191 5.469 4.740 1.534 0.000 0.249 516 N C -0.448 175.106 175.510 0.072 0.000 1.107 516 N CA 1.832 54.906 53.050 0.040 0.000 0.707 516 N CB -1.807 36.689 38.487 0.015 0.000 1.054 516 N HN 1.021 nan 8.380 nan 0.000 0.555 517 H N -1.205 117.865 119.070 0.001 0.000 2.954 517 H HA 0.313 5.789 4.556 1.532 0.000 0.361 517 H C -1.704 173.671 175.328 0.078 0.000 1.122 517 H CA -1.288 54.778 56.048 0.029 0.000 1.217 517 H CB 1.597 31.373 29.762 0.023 0.000 1.776 517 H HN -0.255 nan 8.280 nan 0.000 0.533 518 P HA -0.156 nan 4.420 nan 0.000 0.216 518 P C -0.682 176.870 177.300 0.421 0.000 1.150 518 P CA 1.363 64.610 63.100 0.245 0.000 0.843 518 P CB 0.435 32.212 31.700 0.128 0.000 0.787 519 Y N -1.411 119.167 120.300 0.464 0.000 2.266 519 Y HA 0.389 5.858 4.550 1.532 0.000 0.321 519 Y C -1.934 174.032 175.900 0.110 0.000 1.194 519 Y CA -1.049 57.182 58.100 0.218 0.000 1.430 519 Y CB 0.005 38.530 38.460 0.109 0.000 1.240 519 Y HN -0.227 nan 8.280 nan 0.000 0.420 520 F N 6.887 126.557 119.950 -0.467 0.000 2.532 520 F HA 0.760 6.205 4.527 1.530 0.000 0.365 520 F C -1.795 173.782 175.800 -0.372 0.000 1.112 520 F CA -0.732 56.969 58.000 -0.498 0.000 1.082 520 F CB 0.583 39.059 39.000 -0.873 0.000 1.319 520 F HN 0.119 nan 8.300 nan 0.000 0.457 521 V N 4.568 124.137 119.914 -0.575 0.000 2.604 521 V HA 0.837 5.877 4.120 1.534 0.000 0.305 521 V C 0.073 175.896 176.094 -0.451 0.000 1.043 521 V CA -0.632 61.368 62.300 -0.500 0.000 0.888 521 V CB 1.734 33.137 31.823 -0.701 0.000 0.995 521 V HN 0.818 nan 8.190 nan 0.000 0.429 522 G N 2.332 110.962 108.800 -0.284 0.000 2.482 522 G HA2 0.697 5.577 3.960 1.534 0.000 0.317 522 G HA3 0.697 5.577 3.960 1.534 0.000 0.317 522 G C -1.806 172.913 174.900 -0.301 0.000 1.241 522 G CA -0.649 44.291 45.100 -0.267 0.000 0.967 522 G HN 0.592 nan 8.290 nan 0.000 0.482 523 V N 1.389 121.061 119.914 -0.404 0.000 2.711 523 V HA 0.242 5.283 4.120 1.534 0.000 0.304 523 V C 0.290 175.981 176.094 -0.672 0.000 1.097 523 V CA -0.533 61.382 62.300 -0.642 0.000 0.906 523 V CB 1.988 33.346 31.823 -0.774 0.000 1.015 523 V HN 0.796 nan 8.190 nan 0.000 0.427 524 Q N 2.831 122.226 119.800 -0.674 0.000 2.083 524 Q HA 0.028 5.288 4.340 1.534 0.000 0.198 524 Q C 0.752 176.474 176.000 -0.463 0.000 0.969 524 Q CA 1.278 56.771 55.803 -0.517 0.000 0.838 524 Q CB 0.061 28.535 28.738 -0.439 0.000 0.900 524 Q HN 0.745 nan 8.270 nan 0.000 0.436 525 F N -0.865 118.919 119.950 -0.277 0.000 2.390 525 F HA 0.301 5.749 4.527 1.535 0.000 0.307 525 F C 0.062 175.817 175.800 -0.076 0.000 1.227 525 F CA -0.826 57.011 58.000 -0.271 0.000 1.179 525 F CB 0.128 38.800 39.000 -0.546 0.000 1.280 525 F HN -0.093 nan 8.300 nan 0.000 0.548 526 H N 1.327 120.604 119.070 0.346 0.000 2.746 526 H HA 0.272 5.749 4.556 1.534 0.000 0.269 526 H C -1.920 173.636 175.328 0.381 0.000 1.248 526 H CA -2.117 54.123 56.048 0.319 0.000 1.258 526 H CB 0.458 30.493 29.762 0.455 0.000 1.441 526 H HN 0.346 nan 8.280 nan 0.000 0.508 527 P HA -0.100 nan 4.420 nan 0.000 0.230 527 P C 0.548 178.021 177.300 0.289 0.000 1.158 527 P CA 0.619 64.005 63.100 0.478 0.000 0.769 527 P CB 0.610 32.632 31.700 0.537 0.000 0.807 528 E N -0.294 119.966 120.200 0.099 0.000 2.160 528 E HA -0.145 5.125 4.350 1.534 0.000 0.195 528 E C 1.313 177.822 176.600 -0.152 0.000 0.991 528 E CA 1.089 57.347 56.400 -0.235 0.000 0.810 528 E CB -1.168 28.218 29.700 -0.524 0.000 0.742 528 E HN 0.290 nan 8.360 nan 0.000 0.466 529 F N 0.293 120.340 119.950 0.160 0.000 2.699 529 F HA 0.023 5.471 4.527 1.535 0.000 0.298 529 F C 1.481 177.344 175.800 0.105 0.000 1.154 529 F CA 0.830 58.905 58.000 0.125 0.000 1.457 529 F CB -0.088 38.991 39.000 0.131 0.000 1.106 529 F HN -0.025 nan 8.300 nan 0.000 0.585 530 S N -2.896 112.945 115.700 0.235 0.000 2.846 530 S HA 0.210 5.600 4.470 1.534 0.000 0.249 530 S C 0.389 175.059 174.600 0.116 0.000 1.028 530 S CA -0.507 57.793 58.200 0.167 0.000 1.043 530 S CB -0.249 63.049 63.200 0.163 0.000 0.990 530 S HN -0.001 nan 8.310 nan 0.000 0.564 531 S N 2.579 118.338 115.700 0.099 0.000 2.548 531 S HA 0.577 5.968 4.470 1.534 0.000 0.277 531 S C 0.043 174.659 174.600 0.026 0.000 1.315 531 S CA -0.643 57.608 58.200 0.085 0.000 1.050 531 S CB 0.324 63.587 63.200 0.104 0.000 0.918 531 S HN 0.783 nan 8.310 nan 0.000 0.497 532 R N 2.945 123.346 120.500 -0.166 0.000 2.774 532 R HA 0.498 5.758 4.340 1.534 0.000 0.272 532 R C -2.831 173.035 176.300 -0.723 0.000 1.000 532 R CA -1.999 53.830 56.100 -0.451 0.000 0.906 532 R CB 0.407 30.597 30.300 -0.182 0.000 1.227 532 R HN 0.232 nan 8.270 nan 0.000 0.468 533 P HA -0.091 nan 4.420 nan 0.000 0.216 533 P C 0.927 178.104 177.300 -0.205 0.000 1.150 533 P CA 1.387 64.201 63.100 -0.478 0.000 0.837 533 P CB 0.167 31.735 31.700 -0.220 0.000 0.786 534 M N -1.965 117.541 119.600 -0.157 0.000 2.495 534 M HA 0.116 5.517 4.480 1.534 0.000 0.237 534 M C 0.561 176.825 176.300 -0.059 0.000 1.131 534 M CA 0.649 55.903 55.300 -0.078 0.000 1.032 534 M CB -0.258 32.311 32.600 -0.051 0.000 1.513 534 M HN -0.136 nan 8.290 nan 0.000 0.488 535 K N 1.494 121.843 120.400 -0.085 0.000 2.865 535 K HA 0.320 5.560 4.320 1.534 0.000 0.215 535 K C -2.761 173.808 176.600 -0.051 0.000 1.120 535 K CA -1.346 54.915 56.287 -0.043 0.000 1.037 535 K CB 1.885 34.376 32.500 -0.015 0.000 1.233 535 K HN -0.131 nan 8.250 nan 0.000 0.577 536 P HA -0.021 nan 4.420 nan 0.000 0.271 536 P C -0.378 176.926 177.300 0.007 0.000 1.216 536 P CA -0.203 62.897 63.100 -0.000 0.000 0.776 536 P CB 1.154 32.852 31.700 -0.003 0.000 0.881 537 S N 4.330 120.060 115.700 0.050 0.000 2.737 537 S HA -0.004 5.387 4.470 1.534 0.000 0.315 537 S C -1.274 173.343 174.600 0.029 0.000 1.236 537 S CA -0.711 57.541 58.200 0.087 0.000 1.093 537 S CB -0.529 62.786 63.200 0.192 0.000 0.832 537 S HN 0.265 nan 8.310 nan 0.000 0.507 538 P HA -0.076 nan 4.420 nan 0.000 0.216 538 P C -1.564 175.643 177.300 -0.155 0.000 1.153 538 P CA 1.148 64.078 63.100 -0.282 0.000 0.858 538 P CB -0.742 30.509 31.700 -0.748 0.000 0.789 539 P HA -0.175 nan 4.420 nan 0.000 0.216 539 P C 1.217 178.462 177.300 -0.091 0.000 1.150 539 P CA 1.446 64.537 63.100 -0.015 0.000 0.837 539 P CB -0.542 31.140 31.700 -0.030 0.000 0.786 540 Y N -1.517 118.738 120.300 -0.076 0.000 2.286 540 Y HA -0.052 5.418 4.550 1.533 0.000 0.293 540 Y C 2.231 178.021 175.900 -0.183 0.000 1.124 540 Y CA 0.557 58.583 58.100 -0.125 0.000 1.178 540 Y CB -0.928 37.460 38.460 -0.121 0.000 1.010 540 Y HN -0.138 nan 8.280 nan 0.000 0.536 541 L N -0.223 120.975 121.223 -0.041 0.000 2.093 541 L HA -0.001 5.260 4.340 1.534 0.000 0.208 541 L C 2.371 179.055 176.870 -0.310 0.000 1.085 541 L CA 2.030 56.763 54.840 -0.179 0.000 0.755 541 L CB -1.102 40.840 42.059 -0.195 0.000 0.904 541 L HN 0.171 nan 8.230 nan 0.000 0.435 542 G N -0.239 108.377 108.800 -0.305 0.000 2.446 542 G HA2 -0.309 4.571 3.960 1.534 0.000 0.217 542 G HA3 -0.309 4.571 3.960 1.534 0.000 0.217 542 G C 1.576 175.813 174.900 -1.105 0.000 1.168 542 G CA 1.023 45.772 45.100 -0.584 0.000 0.771 542 G HN 0.403 nan 8.290 nan 0.000 0.551 543 L N 0.208 120.955 121.223 -0.794 0.000 1.990 543 L HA -0.055 5.205 4.340 1.534 0.000 0.213 543 L C 2.727 179.348 176.870 -0.415 0.000 1.072 543 L CA 1.723 56.232 54.840 -0.552 0.000 0.755 543 L CB -0.660 41.266 42.059 -0.221 0.000 0.889 543 L HN 0.194 nan 8.230 nan 0.000 0.432 544 L N -1.308 119.721 121.223 -0.324 0.000 2.083 544 L HA -0.212 5.048 4.340 1.534 0.000 0.209 544 L C 2.421 179.093 176.870 -0.330 0.000 1.083 544 L CA 1.396 56.064 54.840 -0.287 0.000 0.752 544 L CB -0.561 41.354 42.059 -0.241 0.000 0.899 544 L HN 0.267 nan 8.230 nan 0.000 0.433 545 L N -1.033 119.971 121.223 -0.366 0.000 2.012 545 L HA -0.254 5.006 4.340 1.534 0.000 0.210 545 L C 2.730 179.438 176.870 -0.270 0.000 1.073 545 L CA 1.405 56.050 54.840 -0.326 0.000 0.748 545 L CB -0.735 41.111 42.059 -0.355 0.000 0.891 545 L HN 0.287 nan 8.230 nan 0.000 0.431 546 A N -0.310 122.310 122.820 -0.333 0.000 1.933 546 A HA -0.142 5.098 4.320 1.534 0.000 0.218 546 A C 2.450 179.952 177.584 -0.135 0.000 1.175 546 A CA 1.576 53.487 52.037 -0.210 0.000 0.628 546 A CB -0.715 18.140 19.000 -0.242 0.000 0.814 546 A HN 0.416 nan 8.150 nan 0.000 0.444 547 A N -0.503 122.214 122.820 -0.172 0.000 2.067 547 A HA -0.010 5.230 4.320 1.534 0.000 0.219 547 A C 2.094 179.604 177.584 -0.123 0.000 1.158 547 A CA 2.128 54.095 52.037 -0.117 0.000 0.661 547 A CB -0.822 18.099 19.000 -0.132 0.000 0.801 547 A HN 0.789 nan 8.150 nan 0.000 0.452 548 T N -5.777 108.671 114.554 -0.176 0.000 3.044 548 T HA 0.441 5.712 4.350 1.534 0.000 0.260 548 T C 1.260 175.911 174.700 -0.081 0.000 1.019 548 T CA 0.988 62.989 62.100 -0.165 0.000 0.921 548 T CB 0.343 68.986 68.868 -0.375 0.000 1.053 548 T HN 1.606 nan 8.240 nan 0.000 0.533 549 G N 2.258 111.015 108.800 -0.073 0.000 2.159 549 G HA2 -0.266 4.615 3.960 1.534 0.000 0.256 549 G HA3 -0.266 4.615 3.960 1.534 0.000 0.256 549 G C 0.641 175.524 174.900 -0.028 0.000 0.977 549 G CA 0.152 45.231 45.100 -0.035 0.000 0.652 549 G HN 0.536 nan 8.290 nan 0.000 0.531 550 N N -0.113 118.554 118.700 -0.054 0.000 2.314 550 N HA 0.153 5.813 4.740 1.534 0.000 0.200 550 N C 1.905 177.405 175.510 -0.016 0.000 1.135 550 N CA 0.345 53.377 53.050 -0.029 0.000 0.835 550 N CB 0.378 38.838 38.487 -0.045 0.000 0.989 550 N HN 0.419 nan 8.380 nan 0.000 0.478 551 L N 1.542 122.749 121.223 -0.027 0.000 2.005 551 L HA -0.050 5.211 4.340 1.534 0.000 0.207 551 L C 1.721 178.634 176.870 0.073 0.000 1.072 551 L CA 1.669 56.510 54.840 0.001 0.000 0.744 551 L CB -0.636 41.414 42.059 -0.016 0.000 0.895 551 L HN 0.072 nan 8.230 nan 0.000 0.433 552 N N 0.496 119.229 118.700 0.055 0.000 2.007 552 N HA -0.237 5.424 4.740 1.534 0.000 0.197 552 N C 1.853 177.401 175.510 0.063 0.000 1.050 552 N CA 1.888 54.971 53.050 0.056 0.000 0.856 552 N CB -0.801 37.708 38.487 0.037 0.000 1.050 552 N HN 0.475 nan 8.380 nan 0.000 0.423 553 A N 0.497 123.352 122.820 0.059 0.000 2.023 553 A HA -0.216 5.025 4.320 1.534 0.000 0.223 553 A C 1.296 178.938 177.584 0.096 0.000 1.180 553 A CA 1.399 53.473 52.037 0.062 0.000 0.659 553 A CB -0.847 18.187 19.000 0.057 0.000 0.817 553 A HN 0.509 nan 8.150 nan 0.000 0.466 554 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 554 Y HA 0.000 5.471 4.550 1.535 0.000 0.201 554 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 554 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 554 Y HN 0.000 nan 8.280 nan 0.000 0.758