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 1o9k_1_G DATA FIRST_RESID 379 DATA SEQUENCE MNTIQQLMMI LNSASDQPSE NLISYFNNCT VNPKESILKR VKDIGYIFKE DATA SEQUENCE KFAKAVGQGC VEIGSQRYKL GVRLYYRVME SMLKSEEERL SIQNFSKLLN DATA SEQUENCE DNIFHMSLLA CALEVVMATY SRSXXXXXXS GTDLSFPWIL NVLNLKAFDF DATA SEQUENCE YKVIESFIKA EGNLTREMIK HLERCEHRIM ESLAWLSDSP LFDLIKQSKD 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 379 M HA 0.000 nan 4.480 nan 0.000 0.227 379 M C 0.000 176.284 176.300 -0.026 0.000 1.140 379 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 379 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 380 N N 1.367 120.047 118.700 -0.033 0.000 2.707 380 N HA 0.232 4.972 4.740 0.000 0.000 0.249 380 N C 0.264 175.735 175.510 -0.064 0.000 1.299 380 N CA 0.806 53.828 53.050 -0.046 0.000 0.769 380 N CB 1.025 39.490 38.487 -0.037 0.000 1.236 380 N HN 0.508 nan 8.380 nan 0.000 0.524 381 T N 0.055 114.561 114.554 -0.080 0.000 2.737 381 T HA -0.151 4.199 4.350 0.000 0.000 0.269 381 T C 2.055 176.666 174.700 -0.148 0.000 1.040 381 T CA 0.744 62.784 62.100 -0.100 0.000 1.142 381 T CB 0.040 68.844 68.868 -0.106 0.000 0.861 381 T HN 0.274 nan 8.240 nan 0.000 0.456 382 I N 2.114 122.559 120.570 -0.208 0.000 2.127 382 I HA -0.175 3.995 4.170 0.000 0.000 0.241 382 I C 2.824 178.855 176.117 -0.145 0.000 1.075 382 I CA 1.632 62.758 61.300 -0.289 0.000 1.334 382 I CB -1.454 36.359 38.000 -0.312 0.000 1.040 382 I HN 0.420 nan 8.210 nan 0.000 0.405 383 Q N -0.170 119.579 119.800 -0.085 0.000 2.167 383 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 383 Q C 2.127 178.107 176.000 -0.034 0.000 0.970 383 Q CA 1.039 56.817 55.803 -0.042 0.000 0.855 383 Q CB -0.193 28.529 28.738 -0.027 0.000 0.911 383 Q HN 0.370 nan 8.270 nan 0.000 0.438 384 Q N 0.838 120.612 119.800 -0.043 0.000 2.368 384 Q HA -0.158 4.182 4.340 0.000 0.000 0.210 384 Q C 1.516 177.504 176.000 -0.021 0.000 0.982 384 Q CA 0.997 56.783 55.803 -0.029 0.000 0.884 384 Q CB 0.015 28.733 28.738 -0.033 0.000 0.933 384 Q HN 0.364 nan 8.270 nan 0.000 0.460 385 L N -1.635 119.570 121.223 -0.030 0.000 2.286 385 L HA 0.130 4.470 4.340 0.000 0.000 0.203 385 L C 1.723 178.598 176.870 0.009 0.000 1.068 385 L CA 0.986 55.822 54.840 -0.007 0.000 0.811 385 L CB -0.320 41.730 42.059 -0.015 0.000 0.989 385 L HN 0.106 nan 8.230 nan 0.000 0.467 386 M N -0.625 118.977 119.600 0.004 0.000 2.149 386 M HA -0.212 4.268 4.480 0.000 0.000 0.261 386 M C 2.163 178.470 176.300 0.013 0.000 1.064 386 M CA 1.798 57.109 55.300 0.018 0.000 1.102 386 M CB -1.016 31.595 32.600 0.019 0.000 1.369 386 M HN 0.366 nan 8.290 nan 0.000 0.408 387 M N 0.083 119.686 119.600 0.005 0.000 2.661 387 M HA -0.171 4.309 4.480 0.000 0.000 0.273 387 M C 0.917 177.220 176.300 0.006 0.000 1.068 387 M CA 1.193 56.495 55.300 0.003 0.000 1.079 387 M CB -0.601 31.999 32.600 -0.001 0.000 1.223 387 M HN -0.015 nan 8.290 nan 0.000 0.495 388 I N 2.249 122.822 120.570 0.006 0.000 2.856 388 I HA -0.103 4.067 4.170 0.000 0.000 0.312 388 I C 0.124 176.248 176.117 0.012 0.000 1.186 388 I CA 0.791 62.094 61.300 0.006 0.000 2.036 388 I CB -1.101 36.902 38.000 0.006 0.000 1.589 388 I HN 0.425 nan 8.210 nan 0.000 0.968 389 L N 2.995 124.225 121.223 0.012 0.000 5.661 389 L HA 0.053 4.393 4.340 0.000 0.000 0.574 389 L C 1.444 178.324 176.870 0.017 0.000 0.648 389 L CA 0.327 55.178 54.840 0.018 0.000 2.388 389 L CB -0.566 41.510 42.059 0.028 0.000 1.782 389 L HN 0.277 nan 8.230 nan 0.000 0.560 390 N N -0.083 118.624 118.700 0.011 0.000 2.043 390 N HA -0.049 4.691 4.740 0.000 0.000 0.193 390 N C 0.815 176.330 175.510 0.008 0.000 1.037 390 N CA 1.881 54.937 53.050 0.009 0.000 0.851 390 N CB 0.113 38.603 38.487 0.005 0.000 1.027 390 N HN 0.314 nan 8.380 nan 0.000 0.422 391 S N 0.027 115.729 115.700 0.003 0.000 2.618 391 S HA 0.390 4.860 4.470 0.000 0.000 0.242 391 S C 0.216 174.816 174.600 0.001 0.000 0.972 391 S CA -0.536 57.663 58.200 -0.001 0.000 1.004 391 S CB 0.449 63.645 63.200 -0.007 0.000 0.778 391 S HN 0.338 nan 8.310 nan 0.000 0.459 392 A N 1.641 124.467 122.820 0.011 0.000 2.288 392 A HA 0.735 5.055 4.320 0.000 0.000 0.320 392 A C 0.277 177.882 177.584 0.035 0.000 1.217 392 A CA -0.532 51.519 52.037 0.023 0.000 0.840 392 A CB 0.981 20.000 19.000 0.030 0.000 1.179 392 A HN 0.276 nan 8.150 nan 0.000 0.504 393 S N 0.615 116.339 115.700 0.040 0.000 2.713 393 S HA 0.440 4.910 4.470 0.000 0.000 0.283 393 S C 0.363 175.032 174.600 0.116 0.000 1.161 393 S CA 0.029 58.258 58.200 0.048 0.000 0.999 393 S CB 0.936 64.142 63.200 0.010 0.000 1.039 393 S HN 0.727 nan 8.310 nan 0.000 0.548 394 D N 0.628 121.100 120.400 0.120 0.000 2.358 394 D HA 0.193 4.833 4.640 0.000 0.000 0.224 394 D C -0.213 176.256 176.300 0.282 0.000 1.123 394 D CA 0.024 54.143 54.000 0.199 0.000 0.833 394 D CB 0.022 40.889 40.800 0.111 0.000 0.946 394 D HN 0.232 nan 8.370 nan 0.000 0.505 395 Q N 1.120 120.988 119.800 0.113 0.000 2.375 395 Q HA 0.366 4.706 4.340 0.000 0.000 0.271 395 Q C -2.655 173.064 176.000 -0.469 0.000 1.074 395 Q CA -2.190 53.573 55.803 -0.066 0.000 0.808 395 Q CB 2.291 31.013 28.738 -0.027 0.000 1.327 395 Q HN 0.053 nan 8.270 nan 0.000 0.441 396 P HA -0.088 nan 4.420 nan 0.000 0.263 396 P C -0.101 176.963 177.300 -0.394 0.000 1.175 396 P CA 0.424 63.010 63.100 -0.856 0.000 0.761 396 P CB 0.357 31.840 31.700 -0.363 0.000 0.794 397 S N 1.539 117.048 115.700 -0.318 0.000 2.585 397 S HA 0.072 4.542 4.470 0.000 0.000 0.273 397 S C 1.226 175.722 174.600 -0.174 0.000 1.339 397 S CA -0.456 57.632 58.200 -0.186 0.000 1.028 397 S CB 0.629 63.748 63.200 -0.135 0.000 0.906 397 S HN 0.432 nan 8.310 nan 0.000 0.528 398 E N 1.246 121.373 120.200 -0.121 0.000 2.130 398 E HA -0.241 4.109 4.350 0.000 0.000 0.196 398 E C 1.724 178.247 176.600 -0.129 0.000 0.998 398 E CA 1.164 57.499 56.400 -0.109 0.000 0.806 398 E CB -0.209 29.445 29.700 -0.076 0.000 0.738 398 E HN 0.650 nan 8.360 nan 0.000 0.459 399 N N 0.474 119.105 118.700 -0.115 0.000 2.244 399 N HA -0.101 4.639 4.740 0.000 0.000 0.183 399 N C 1.818 177.269 175.510 -0.098 0.000 1.016 399 N CA 0.676 53.667 53.050 -0.098 0.000 0.866 399 N CB 0.067 38.527 38.487 -0.046 0.000 0.980 399 N HN 0.179 nan 8.380 nan 0.000 0.430 400 L N 0.629 121.731 121.223 -0.202 0.000 2.093 400 L HA -0.100 4.240 4.340 0.000 0.000 0.208 400 L C 2.170 178.530 176.870 -0.849 0.000 1.085 400 L CA 0.452 55.028 54.840 -0.440 0.000 0.755 400 L CB -0.217 41.521 42.059 -0.535 0.000 0.904 400 L HN 0.123 nan 8.230 nan 0.000 0.435 401 I N -0.582 119.659 120.570 -0.548 0.000 2.208 401 I HA -0.316 3.854 4.170 0.000 0.000 0.245 401 I C 2.776 178.764 176.117 -0.214 0.000 1.097 401 I CA 1.487 62.578 61.300 -0.349 0.000 1.363 401 I CB -1.199 36.727 38.000 -0.122 0.000 1.051 401 I HN 0.231 nan 8.210 nan 0.000 0.413 402 S N -0.168 115.414 115.700 -0.198 0.000 2.400 402 S HA -0.219 4.251 4.470 0.000 0.000 0.232 402 S C 2.134 176.628 174.600 -0.176 0.000 1.025 402 S CA 1.344 59.439 58.200 -0.176 0.000 0.993 402 S CB -0.291 62.774 63.200 -0.225 0.000 0.808 402 S HN 0.384 nan 8.310 nan 0.000 0.478 403 Y N 0.408 120.604 120.300 -0.174 0.000 2.220 403 Y HA 0.030 4.580 4.550 0.000 0.000 0.291 403 Y C 2.030 178.005 175.900 0.125 0.000 1.129 403 Y CA 1.240 59.320 58.100 -0.034 0.000 1.161 403 Y CB -0.562 37.860 38.460 -0.064 0.000 0.997 403 Y HN 0.273 nan 8.280 nan 0.000 0.522 404 F N 0.140 120.213 119.950 0.205 0.000 2.095 404 F HA -0.238 4.289 4.527 0.000 0.000 0.298 404 F C 1.870 177.726 175.800 0.093 0.000 1.104 404 F CA 1.204 59.288 58.000 0.138 0.000 1.232 404 F CB -1.621 37.437 39.000 0.096 0.000 0.987 404 F HN 0.125 nan 8.300 nan 0.000 0.475 405 N N -0.236 118.597 118.700 0.222 0.000 2.573 405 N HA -0.140 4.600 4.740 0.000 0.000 0.187 405 N C 1.272 176.833 175.510 0.085 0.000 1.107 405 N CA 0.280 53.401 53.050 0.119 0.000 0.918 405 N CB -0.191 38.330 38.487 0.058 0.000 0.966 405 N HN 0.250 nan 8.380 nan 0.000 0.448 406 N N -0.027 118.737 118.700 0.106 0.000 2.299 406 N HA 0.076 4.816 4.740 0.000 0.000 0.187 406 N C -0.388 175.177 175.510 0.092 0.000 1.099 406 N CA 0.033 53.127 53.050 0.072 0.000 0.867 406 N CB 0.388 38.905 38.487 0.050 0.000 0.974 406 N HN 0.140 nan 8.380 nan 0.000 0.477 407 C N 0.480 119.864 119.300 0.139 0.000 2.604 407 C HA 0.152 4.612 4.460 0.000 0.000 0.396 407 C C 2.326 177.358 174.990 0.070 0.000 1.282 407 C CA -0.391 58.697 59.018 0.118 0.000 2.292 407 C CB 0.996 28.834 27.740 0.164 0.000 2.633 407 C HN 0.361 nan 8.230 nan 0.000 0.620 408 T N 1.358 115.939 114.554 0.044 0.000 2.720 408 T HA -0.098 4.252 4.350 0.000 0.000 0.268 408 T C 0.622 175.343 174.700 0.036 0.000 1.037 408 T CA 1.285 63.402 62.100 0.029 0.000 1.144 408 T CB -0.042 68.836 68.868 0.016 0.000 0.864 408 T HN 0.553 nan 8.240 nan 0.000 0.444 409 V N 2.922 122.863 119.914 0.045 0.000 2.357 409 V HA 0.300 4.420 4.120 0.000 0.000 0.284 409 V C 0.056 176.180 176.094 0.049 0.000 1.018 409 V CA -1.286 61.038 62.300 0.040 0.000 0.841 409 V CB 1.433 33.277 31.823 0.034 0.000 0.991 409 V HN 0.323 nan 8.190 nan 0.000 0.437 410 N N 7.515 126.241 118.700 0.044 0.000 2.438 410 N HA 0.144 4.884 4.740 0.000 0.000 0.267 410 N C -1.466 174.042 175.510 -0.003 0.000 1.222 410 N CA -0.962 52.118 53.050 0.050 0.000 0.930 410 N CB 1.829 40.348 38.487 0.052 0.000 1.083 410 N HN 0.419 nan 8.380 nan 0.000 0.476 411 P HA 0.037 nan 4.420 nan 0.000 0.261 411 P C 1.047 178.134 177.300 -0.355 0.000 1.268 411 P CA 0.224 63.205 63.100 -0.197 0.000 0.833 411 P CB 0.490 32.049 31.700 -0.235 0.000 1.231 412 K N 1.564 121.790 120.400 -0.289 0.000 2.052 412 K HA -0.238 4.082 4.320 0.000 0.000 0.215 412 K C 2.087 178.612 176.600 -0.125 0.000 1.053 412 K CA 1.810 57.973 56.287 -0.206 0.000 0.934 412 K CB -0.337 32.208 32.500 0.075 0.000 0.717 412 K HN 0.003 nan 8.250 nan 0.000 0.450 413 E N -0.198 119.959 120.200 -0.071 0.000 2.077 413 E HA -0.142 4.209 4.350 0.000 0.000 0.193 413 E C 2.043 178.608 176.600 -0.058 0.000 0.989 413 E CA 1.423 57.798 56.400 -0.042 0.000 0.800 413 E CB 0.034 29.721 29.700 -0.023 0.000 0.746 413 E HN 0.344 nan 8.360 nan 0.000 0.452 414 S N 0.459 116.104 115.700 -0.092 0.000 2.383 414 S HA -0.092 4.378 4.470 0.000 0.000 0.227 414 S C 1.962 176.487 174.600 -0.125 0.000 1.026 414 S CA 0.636 58.779 58.200 -0.095 0.000 0.981 414 S CB -0.088 63.050 63.200 -0.103 0.000 0.818 414 S HN 0.245 nan 8.310 nan 0.000 0.472 415 I N 1.229 121.685 120.570 -0.190 0.000 2.252 415 I HA -0.169 4.001 4.170 0.000 0.000 0.245 415 I C 1.998 178.127 176.117 0.020 0.000 1.102 415 I CA 1.063 62.263 61.300 -0.167 0.000 1.385 415 I CB -0.274 37.569 38.000 -0.261 0.000 1.064 415 I HN 0.243 nan 8.210 nan 0.000 0.414 416 L N 0.269 121.515 121.223 0.040 0.000 2.027 416 L HA -0.190 4.150 4.340 0.000 0.000 0.206 416 L C 2.516 179.428 176.870 0.070 0.000 1.074 416 L CA 1.468 56.371 54.840 0.104 0.000 0.745 416 L CB -0.543 41.563 42.059 0.079 0.000 0.898 416 L HN 0.155 nan 8.230 nan 0.000 0.433 417 K N -0.231 120.183 120.400 0.023 0.000 2.148 417 K HA -0.186 4.134 4.320 0.000 0.000 0.204 417 K C 2.227 178.830 176.600 0.006 0.000 1.050 417 K CA 1.014 57.306 56.287 0.009 0.000 0.942 417 K CB -0.101 32.392 32.500 -0.012 0.000 0.724 417 K HN 0.150 nan 8.250 nan 0.000 0.446 418 R N 0.950 121.447 120.500 -0.005 0.000 2.073 418 R HA -0.106 4.234 4.340 0.000 0.000 0.234 418 R C 2.073 178.385 176.300 0.020 0.000 1.134 418 R CA 1.071 57.166 56.100 -0.010 0.000 0.952 418 R CB -0.237 30.038 30.300 -0.042 0.000 0.850 418 R HN -0.058 nan 8.270 nan 0.000 0.433 419 V N 1.692 121.631 119.914 0.042 0.000 2.469 419 V HA -0.279 3.841 4.120 0.000 0.000 0.251 419 V C 2.453 178.655 176.094 0.179 0.000 1.064 419 V CA 2.132 64.484 62.300 0.088 0.000 1.066 419 V CB -0.509 31.374 31.823 0.100 0.000 0.667 419 V HN 0.422 nan 8.190 nan 0.000 0.461 420 K N -0.219 120.254 120.400 0.122 0.000 2.021 420 K HA -0.168 4.152 4.320 0.000 0.000 0.205 420 K C 1.871 178.516 176.600 0.074 0.000 1.047 420 K CA 1.680 58.036 56.287 0.116 0.000 0.943 420 K CB -0.225 32.320 32.500 0.076 0.000 0.725 420 K HN 0.407 nan 8.250 nan 0.000 0.439 421 D N 1.464 121.876 120.400 0.020 0.000 2.104 421 D HA -0.186 4.454 4.640 0.000 0.000 0.194 421 D C 1.983 178.302 176.300 0.031 0.000 0.994 421 D CA 0.992 54.987 54.000 -0.007 0.000 0.830 421 D CB -0.219 40.564 40.800 -0.028 0.000 0.959 421 D HN 0.202 nan 8.370 nan 0.000 0.452 422 I N 1.108 121.692 120.570 0.022 0.000 2.194 422 I HA -0.173 3.997 4.170 0.000 0.000 0.246 422 I C 2.527 178.551 176.117 -0.154 0.000 1.093 422 I CA 1.332 62.632 61.300 0.000 0.000 1.355 422 I CB -1.601 36.433 38.000 0.057 0.000 1.046 422 I HN 0.017 nan 8.210 nan 0.000 0.413 423 G N -0.857 107.783 108.800 -0.267 0.000 2.432 423 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 423 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 423 G C 1.712 176.455 174.900 -0.262 0.000 1.135 423 G CA 0.355 45.006 45.100 -0.748 0.000 0.767 423 G HN 0.278 nan 8.290 nan 0.000 0.550 424 Y N 0.463 120.658 120.300 -0.175 0.000 2.220 424 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 424 Y C 2.639 178.497 175.900 -0.070 0.000 1.129 424 Y CA 0.827 58.873 58.100 -0.089 0.000 1.161 424 Y CB -0.037 38.392 38.460 -0.051 0.000 0.997 424 Y HN 0.144 nan 8.280 nan 0.000 0.522 425 I N -1.699 118.917 120.570 0.077 0.000 2.202 425 I HA -0.308 3.862 4.170 0.000 0.000 0.242 425 I C 2.126 178.241 176.117 -0.003 0.000 1.091 425 I CA 1.250 62.566 61.300 0.027 0.000 1.368 425 I CB -0.463 37.549 38.000 0.019 0.000 1.058 425 I HN 0.102 nan 8.210 nan 0.000 0.410 426 F N 1.849 121.697 119.950 -0.170 0.000 2.126 426 F HA -0.268 4.259 4.527 0.000 0.000 0.299 426 F C 2.373 178.151 175.800 -0.036 0.000 1.096 426 F CA 1.782 59.707 58.000 -0.125 0.000 1.255 426 F CB -0.170 38.672 39.000 -0.263 0.000 0.997 426 F HN -0.131 nan 8.300 nan 0.000 0.479 427 K N -0.436 119.996 120.400 0.053 0.000 2.097 427 K HA -0.190 4.130 4.320 0.000 0.000 0.205 427 K C 1.970 178.572 176.600 0.003 0.000 1.050 427 K CA 1.495 57.791 56.287 0.015 0.000 0.938 427 K CB -0.184 32.267 32.500 -0.082 0.000 0.718 427 K HN 0.170 nan 8.250 nan 0.000 0.442 428 E N 1.126 121.299 120.200 -0.044 0.000 2.028 428 E HA -0.116 4.235 4.350 0.000 0.000 0.190 428 E C 1.647 178.244 176.600 -0.004 0.000 0.984 428 E CA 1.458 57.838 56.400 -0.034 0.000 0.800 428 E CB 0.176 29.847 29.700 -0.047 0.000 0.758 428 E HN 0.013 nan 8.360 nan 0.000 0.448 429 K N -0.397 119.989 120.400 -0.024 0.000 2.026 429 K HA -0.103 4.217 4.320 0.000 0.000 0.208 429 K C 1.940 178.616 176.600 0.127 0.000 1.048 429 K CA 1.366 57.655 56.287 0.004 0.000 0.929 429 K CB -0.549 31.881 32.500 -0.116 0.000 0.713 429 K HN 0.125 nan 8.250 nan 0.000 0.439 430 F N 1.053 120.967 119.950 -0.061 0.000 2.091 430 F HA -0.301 4.226 4.527 0.000 0.000 0.299 430 F C 1.974 177.726 175.800 -0.080 0.000 1.103 430 F CA 1.864 59.818 58.000 -0.077 0.000 1.228 430 F CB -0.432 38.406 39.000 -0.270 0.000 0.984 430 F HN 0.041 nan 8.300 nan 0.000 0.477 431 A N -0.141 122.753 122.820 0.123 0.000 1.969 431 A HA -0.139 4.181 4.320 0.000 0.000 0.218 431 A C 2.171 179.715 177.584 -0.066 0.000 1.169 431 A CA 1.511 53.564 52.037 0.025 0.000 0.635 431 A CB -0.571 18.477 19.000 0.080 0.000 0.810 431 A HN 0.480 nan 8.150 nan 0.000 0.445 432 K N -0.447 119.930 120.400 -0.039 0.000 2.296 432 K HA 0.136 4.456 4.320 0.000 0.000 0.200 432 K C 2.001 178.560 176.600 -0.069 0.000 1.048 432 K CA 0.728 56.990 56.287 -0.042 0.000 0.966 432 K CB -0.083 32.407 32.500 -0.016 0.000 0.754 432 K HN 0.434 nan 8.250 nan 0.000 0.466 433 A N 0.522 123.278 122.820 -0.106 0.000 1.975 433 A HA 0.007 4.327 4.320 0.000 0.000 0.215 433 A C 1.890 179.299 177.584 -0.292 0.000 1.170 433 A CA 0.836 52.781 52.037 -0.155 0.000 0.656 433 A CB 0.329 19.257 19.000 -0.120 0.000 0.821 433 A HN 0.065 nan 8.150 nan 0.000 0.449 434 V N -1.886 117.793 119.914 -0.393 0.000 3.548 434 V HA 0.485 4.605 4.120 0.000 0.000 0.279 434 V C 0.697 176.649 176.094 -0.237 0.000 1.446 434 V CA 0.633 62.703 62.300 -0.382 0.000 1.023 434 V CB 0.325 31.791 31.823 -0.596 0.000 0.820 434 V HN 1.010 nan 8.190 nan 0.000 0.438 435 G N 0.091 108.782 108.800 -0.182 0.000 2.397 435 G HA2 0.043 4.003 3.960 0.000 0.000 0.453 435 G HA3 0.043 4.003 3.960 0.000 0.000 0.453 435 G C -0.369 174.499 174.900 -0.055 0.000 1.579 435 G CA -0.374 44.666 45.100 -0.100 0.000 0.906 435 G HN -0.121 nan 8.290 nan 0.000 0.675 436 Q N 0.663 120.443 119.800 -0.034 0.000 2.248 436 Q HA -0.008 4.332 4.340 0.000 0.000 0.208 436 Q C 2.435 178.436 176.000 0.002 0.000 0.984 436 Q CA 2.428 58.224 55.803 -0.013 0.000 0.875 436 Q CB -0.151 28.578 28.738 -0.015 0.000 0.910 436 Q HN 1.101 nan 8.270 nan 0.000 0.433 437 G N -2.236 106.563 108.800 -0.002 0.000 3.327 437 G HA2 0.071 4.031 3.960 0.000 0.000 0.240 437 G HA3 0.071 4.031 3.960 0.000 0.000 0.240 437 G C 0.401 175.320 174.900 0.032 0.000 1.222 437 G CA 0.071 45.177 45.100 0.010 0.000 0.871 437 G HN 0.355 nan 8.290 nan 0.000 0.525 438 C N -0.715 118.620 119.300 0.058 0.000 3.336 438 C HA 0.198 4.658 4.460 0.000 0.000 0.291 438 C C 2.470 177.595 174.990 0.224 0.000 1.363 438 C CA -0.336 58.771 59.018 0.148 0.000 1.737 438 C CB -0.375 27.446 27.740 0.134 0.000 2.274 438 C HN 0.298 nan 8.230 nan 0.000 0.663 439 V N 1.589 121.578 119.914 0.125 0.000 2.231 439 V HA -0.278 3.842 4.120 0.000 0.000 0.250 439 V C 2.630 178.744 176.094 0.034 0.000 1.058 439 V CA 2.155 64.506 62.300 0.085 0.000 1.022 439 V CB -0.400 31.440 31.823 0.028 0.000 0.640 439 V HN 0.537 nan 8.190 nan 0.000 0.445 440 E N -0.697 119.517 120.200 0.022 0.000 2.150 440 E HA -0.146 4.204 4.350 0.000 0.000 0.193 440 E C 2.097 178.679 176.600 -0.030 0.000 0.985 440 E CA 0.964 57.362 56.400 -0.003 0.000 0.814 440 E CB -0.192 29.512 29.700 0.006 0.000 0.752 440 E HN 0.504 nan 8.360 nan 0.000 0.466 441 I N 0.497 121.061 120.570 -0.011 0.000 2.226 441 I HA -0.168 4.002 4.170 0.000 0.000 0.245 441 I C 2.404 178.355 176.117 -0.276 0.000 1.100 441 I CA 1.415 62.678 61.300 -0.061 0.000 1.374 441 I CB -1.002 37.032 38.000 0.057 0.000 1.057 441 I HN 0.067 nan 8.210 nan 0.000 0.413 442 G N -0.818 107.713 108.800 -0.449 0.000 2.418 442 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 442 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 442 G C 1.783 176.506 174.900 -0.295 0.000 1.158 442 G CA 1.038 45.557 45.100 -0.968 0.000 0.771 442 G HN 0.425 nan 8.290 nan 0.000 0.545 443 S N 0.468 116.092 115.700 -0.127 0.000 2.368 443 S HA -0.170 4.300 4.470 0.000 0.000 0.225 443 S C 2.270 176.867 174.600 -0.006 0.000 1.030 443 S CA 1.675 59.866 58.200 -0.016 0.000 0.999 443 S CB -0.264 62.932 63.200 -0.006 0.000 0.844 443 S HN 0.548 nan 8.310 nan 0.000 0.459 444 Q N 1.606 121.371 119.800 -0.057 0.000 2.167 444 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 444 Q C 1.990 177.947 176.000 -0.073 0.000 0.970 444 Q CA 1.418 57.194 55.803 -0.046 0.000 0.855 444 Q CB -0.145 28.568 28.738 -0.042 0.000 0.911 444 Q HN 0.431 nan 8.270 nan 0.000 0.438 445 R N -1.075 119.338 120.500 -0.146 0.000 2.090 445 R HA -0.113 4.227 4.340 0.000 0.000 0.228 445 R C 2.127 178.355 176.300 -0.120 0.000 1.110 445 R CA 1.200 57.210 56.100 -0.150 0.000 0.973 445 R CB -0.574 29.585 30.300 -0.236 0.000 0.869 445 R HN 0.337 nan 8.270 nan 0.000 0.440 446 Y N 2.590 122.708 120.300 -0.304 0.000 2.165 446 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 446 Y C 1.869 177.620 175.900 -0.247 0.000 1.155 446 Y CA 1.518 59.337 58.100 -0.468 0.000 1.164 446 Y CB -0.042 38.155 38.460 -0.437 0.000 0.978 446 Y HN -0.121 nan 8.280 nan 0.000 0.513 447 K N -0.171 120.142 120.400 -0.145 0.000 2.057 447 K HA -0.167 4.153 4.320 0.000 0.000 0.207 447 K C 2.142 178.657 176.600 -0.141 0.000 1.049 447 K CA 1.624 57.820 56.287 -0.151 0.000 0.931 447 K CB -0.401 32.084 32.500 -0.024 0.000 0.714 447 K HN 0.351 nan 8.250 nan 0.000 0.440 448 L N 0.301 121.474 121.223 -0.084 0.000 2.042 448 L HA -0.180 4.160 4.340 0.000 0.000 0.210 448 L C 2.547 179.378 176.870 -0.067 0.000 1.076 448 L CA 1.596 56.419 54.840 -0.027 0.000 0.749 448 L CB -0.980 41.109 42.059 0.050 0.000 0.893 448 L HN 0.401 nan 8.230 nan 0.000 0.432 449 G N -0.688 108.013 108.800 -0.165 0.000 2.408 449 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 449 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 449 G C 1.600 176.357 174.900 -0.238 0.000 1.150 449 G CA 0.760 45.746 45.100 -0.190 0.000 0.776 449 G HN 0.202 nan 8.290 nan 0.000 0.542 450 V N 0.606 120.273 119.914 -0.412 0.000 2.358 450 V HA -0.144 3.976 4.120 0.000 0.000 0.246 450 V C 2.913 178.943 176.094 -0.107 0.000 1.047 450 V CA 1.814 63.893 62.300 -0.367 0.000 1.035 450 V CB -0.438 31.114 31.823 -0.452 0.000 0.658 450 V HN 0.304 nan 8.190 nan 0.000 0.452 451 R N -0.502 119.976 120.500 -0.036 0.000 2.075 451 R HA -0.063 4.277 4.340 0.000 0.000 0.232 451 R C 2.317 178.654 176.300 0.061 0.000 1.126 451 R CA 1.212 57.351 56.100 0.066 0.000 0.963 451 R CB -0.413 29.916 30.300 0.048 0.000 0.858 451 R HN 0.394 nan 8.270 nan 0.000 0.435 452 L N 0.579 121.829 121.223 0.045 0.000 2.201 452 L HA -0.186 4.154 4.340 0.000 0.000 0.212 452 L C 2.206 179.117 176.870 0.069 0.000 1.105 452 L CA 1.450 56.332 54.840 0.069 0.000 0.775 452 L CB -0.292 41.843 42.059 0.126 0.000 0.913 452 L HN 0.203 nan 8.230 nan 0.000 0.440 453 Y N -0.397 119.845 120.300 -0.096 0.000 2.184 453 Y HA -0.272 4.278 4.550 0.000 0.000 0.290 453 Y C 2.256 178.088 175.900 -0.112 0.000 1.129 453 Y CA 1.610 59.620 58.100 -0.149 0.000 1.144 453 Y CB -0.669 37.619 38.460 -0.286 0.000 0.995 453 Y HN 0.103 nan 8.280 nan 0.000 0.513 454 Y N 0.854 121.021 120.300 -0.222 0.000 2.242 454 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 454 Y C 2.844 178.617 175.900 -0.212 0.000 1.137 454 Y CA 1.553 59.473 58.100 -0.300 0.000 1.181 454 Y CB -0.804 37.581 38.460 -0.125 0.000 0.989 454 Y HN 0.164 nan 8.280 nan 0.000 0.527 455 R N -0.005 120.497 120.500 0.004 0.000 2.066 455 R HA -0.123 4.217 4.340 0.000 0.000 0.232 455 R C 2.020 178.233 176.300 -0.144 0.000 1.131 455 R CA 1.811 57.878 56.100 -0.056 0.000 0.955 455 R CB -0.568 29.710 30.300 -0.037 0.000 0.851 455 R HN 0.158 nan 8.270 nan 0.000 0.432 456 V N 1.619 121.405 119.914 -0.213 0.000 2.332 456 V HA -0.308 3.812 4.120 0.000 0.000 0.248 456 V C 2.537 178.469 176.094 -0.270 0.000 1.055 456 V CA 2.200 64.294 62.300 -0.343 0.000 1.038 456 V CB -0.541 30.928 31.823 -0.589 0.000 0.651 456 V HN 0.474 nan 8.190 nan 0.000 0.450 457 M N -0.163 119.292 119.600 -0.241 0.000 2.080 457 M HA -0.263 4.217 4.480 0.000 0.000 0.260 457 M C 2.292 178.467 176.300 -0.208 0.000 1.068 457 M CA 2.332 57.516 55.300 -0.193 0.000 1.109 457 M CB -0.250 32.229 32.600 -0.201 0.000 1.342 457 M HN 0.429 nan 8.290 nan 0.000 0.405 458 E N -0.992 119.097 120.200 -0.186 0.000 2.153 458 E HA -0.205 4.145 4.350 0.000 0.000 0.194 458 E C 1.889 178.367 176.600 -0.202 0.000 0.988 458 E CA 1.457 57.738 56.400 -0.198 0.000 0.811 458 E CB -0.032 29.596 29.700 -0.119 0.000 0.746 458 E HN 0.520 nan 8.360 nan 0.000 0.466 459 S N -0.515 115.074 115.700 -0.185 0.000 2.406 459 S HA -0.073 4.397 4.470 0.000 0.000 0.228 459 S C 1.902 176.383 174.600 -0.197 0.000 1.020 459 S CA 0.813 58.912 58.200 -0.170 0.000 0.965 459 S CB -0.050 63.051 63.200 -0.166 0.000 0.798 459 S HN 0.265 nan 8.310 nan 0.000 0.488 460 M N 0.469 119.928 119.600 -0.234 0.000 2.200 460 M HA 0.042 4.522 4.480 0.000 0.000 0.265 460 M C 2.022 178.101 176.300 -0.368 0.000 1.066 460 M CA 1.145 56.294 55.300 -0.251 0.000 1.127 460 M CB -0.459 32.016 32.600 -0.210 0.000 1.379 460 M HN 0.286 nan 8.290 nan 0.000 0.420 461 L N 0.129 121.054 121.223 -0.498 0.000 2.083 461 L HA -0.203 4.137 4.340 0.000 0.000 0.209 461 L C 2.459 179.026 176.870 -0.505 0.000 1.083 461 L CA 1.354 55.709 54.840 -0.808 0.000 0.752 461 L CB -0.499 40.817 42.059 -1.239 0.000 0.899 461 L HN 0.264 nan 8.230 nan 0.000 0.433 462 K N -0.743 119.500 120.400 -0.261 0.000 2.025 462 K HA -0.156 4.164 4.320 0.000 0.000 0.207 462 K C 2.413 178.988 176.600 -0.042 0.000 1.049 462 K CA 1.559 57.830 56.287 -0.027 0.000 0.933 462 K CB -0.281 32.213 32.500 -0.009 0.000 0.714 462 K HN 0.145 nan 8.250 nan 0.000 0.438 463 S N 1.188 116.827 115.700 -0.101 0.000 2.359 463 S HA -0.173 4.297 4.470 0.000 0.000 0.224 463 S C 1.873 176.436 174.600 -0.061 0.000 1.035 463 S CA 1.284 59.438 58.200 -0.076 0.000 1.018 463 S CB -0.134 63.007 63.200 -0.098 0.000 0.876 463 S HN 0.182 nan 8.310 nan 0.000 0.448 464 E N 0.875 120.997 120.200 -0.130 0.000 2.153 464 E HA -0.146 4.204 4.350 0.000 0.000 0.194 464 E C 2.042 178.727 176.600 0.142 0.000 0.988 464 E CA 1.172 57.534 56.400 -0.063 0.000 0.811 464 E CB -0.413 29.114 29.700 -0.288 0.000 0.746 464 E HN 0.846 nan 8.360 nan 0.000 0.466 465 E N 0.945 121.237 120.200 0.154 0.000 2.072 465 E HA -0.185 4.165 4.350 0.000 0.000 0.191 465 E C 2.057 178.748 176.600 0.152 0.000 0.985 465 E CA 0.955 57.529 56.400 0.289 0.000 0.801 465 E CB 0.085 29.974 29.700 0.315 0.000 0.750 465 E HN 0.148 nan 8.360 nan 0.000 0.452 466 E N 0.582 120.834 120.200 0.087 0.000 2.047 466 E HA -0.214 4.136 4.350 0.000 0.000 0.191 466 E C 2.262 178.889 176.600 0.044 0.000 0.987 466 E CA 0.847 57.278 56.400 0.051 0.000 0.799 466 E CB -0.080 29.635 29.700 0.026 0.000 0.752 466 E HN 0.185 nan 8.360 nan 0.000 0.449 467 R N 0.456 120.979 120.500 0.039 0.000 2.113 467 R HA -0.142 4.198 4.340 0.000 0.000 0.231 467 R C 1.598 177.924 176.300 0.043 0.000 1.129 467 R CA 1.178 57.297 56.100 0.031 0.000 0.915 467 R CB -0.440 29.872 30.300 0.019 0.000 0.837 467 R HN 0.000 nan 8.270 nan 0.000 0.430 468 L N -0.721 120.545 121.223 0.072 0.000 2.671 468 L HA 0.140 4.480 4.340 0.000 0.000 0.188 468 L C 0.606 177.509 176.870 0.055 0.000 1.165 468 L CA -0.226 54.650 54.840 0.060 0.000 0.926 468 L CB 0.324 42.431 42.059 0.079 0.000 1.664 468 L HN 0.119 nan 8.230 nan 0.000 0.512 469 S N 0.592 116.309 115.700 0.028 0.000 2.526 469 S HA 0.455 4.925 4.470 0.000 0.000 0.220 469 S C -0.495 174.100 174.600 -0.008 0.000 1.159 469 S CA -0.459 57.753 58.200 0.021 0.000 1.196 469 S CB -0.100 63.103 63.200 0.006 0.000 1.225 469 S HN 0.394 nan 8.310 nan 0.000 0.432 470 I N -1.905 118.654 120.570 -0.018 0.000 2.934 470 I HA 0.660 4.830 4.170 0.000 0.000 0.306 470 I C -0.154 175.908 176.117 -0.091 0.000 1.110 470 I CA -1.080 60.145 61.300 -0.125 0.000 1.019 470 I CB 1.974 39.799 38.000 -0.292 0.000 1.227 470 I HN -0.200 nan 8.210 nan 0.000 0.434 471 Q N 1.461 121.193 119.800 -0.114 0.000 2.189 471 Q HA 0.292 4.632 4.340 0.000 0.000 0.223 471 Q C -0.234 175.767 176.000 0.001 0.000 0.828 471 Q CA 0.193 56.021 55.803 0.042 0.000 0.967 471 Q CB 0.421 29.161 28.738 0.004 0.000 1.139 471 Q HN 0.732 nan 8.270 nan 0.000 0.497 472 N N 0.077 118.610 118.700 -0.278 0.000 2.558 472 N HA 0.227 4.967 4.740 0.000 0.000 0.242 472 N C -1.002 174.277 175.510 -0.387 0.000 0.979 472 N CA -0.117 52.824 53.050 -0.182 0.000 0.931 472 N CB 0.322 38.736 38.487 -0.122 0.000 1.122 472 N HN -0.041 nan 8.380 nan 0.000 0.508 473 F N 2.195 122.199 119.950 0.091 0.000 2.837 473 F HA 0.241 4.768 4.527 0.000 0.000 0.298 473 F C 2.011 177.836 175.800 0.043 0.000 1.161 473 F CA -0.416 57.608 58.000 0.039 0.000 1.353 473 F CB 0.226 39.229 39.000 0.005 0.000 0.951 473 F HN 0.459 nan 8.300 nan 0.000 0.508 474 S N 1.010 116.789 115.700 0.132 0.000 2.401 474 S HA -0.354 4.116 4.470 0.000 0.000 0.236 474 S C 2.488 177.144 174.600 0.093 0.000 1.058 474 S CA 2.334 60.598 58.200 0.107 0.000 1.151 474 S CB -0.140 63.094 63.200 0.056 0.000 1.049 474 S HN 0.554 nan 8.310 nan 0.000 0.432 475 K N -0.009 120.426 120.400 0.059 0.000 2.020 475 K HA -0.154 4.166 4.320 0.000 0.000 0.212 475 K C 2.203 178.827 176.600 0.039 0.000 1.050 475 K CA 1.794 58.107 56.287 0.043 0.000 0.929 475 K CB -0.459 32.053 32.500 0.020 0.000 0.714 475 K HN 0.367 nan 8.250 nan 0.000 0.443 476 L N 1.144 122.377 121.223 0.017 0.000 2.046 476 L HA -0.098 4.242 4.340 0.000 0.000 0.208 476 L C 1.785 178.627 176.870 -0.048 0.000 1.077 476 L CA 1.609 56.378 54.840 -0.118 0.000 0.747 476 L CB -0.198 41.729 42.059 -0.219 0.000 0.896 476 L HN 0.243 nan 8.230 nan 0.000 0.432 477 L N -0.365 120.925 121.223 0.113 0.000 2.599 477 L HA 0.017 4.358 4.340 0.000 0.000 0.230 477 L C 1.137 178.222 176.870 0.359 0.000 1.141 477 L CA 0.169 55.190 54.840 0.301 0.000 0.877 477 L CB -0.444 41.798 42.059 0.305 0.000 1.009 477 L HN 0.355 nan 8.230 nan 0.000 0.447 478 N N -0.840 117.990 118.700 0.216 0.000 2.204 478 N HA 0.016 4.756 4.740 0.000 0.000 0.219 478 N C -0.188 175.431 175.510 0.182 0.000 1.151 478 N CA 0.126 53.272 53.050 0.161 0.000 0.867 478 N CB 0.635 39.176 38.487 0.089 0.000 1.043 478 N HN 0.117 nan 8.380 nan 0.000 0.516 479 D N 0.997 121.542 120.400 0.241 0.000 2.380 479 D HA 0.074 4.714 4.640 0.000 0.000 0.230 479 D C 0.989 177.475 176.300 0.310 0.000 1.154 479 D CA -0.129 53.998 54.000 0.213 0.000 0.859 479 D CB 0.472 41.364 40.800 0.153 0.000 1.045 479 D HN 0.087 nan 8.370 nan 0.000 0.495 480 N N 4.333 123.163 118.700 0.216 0.000 2.149 480 N HA -0.162 4.578 4.740 0.000 0.000 0.188 480 N C 1.525 177.142 175.510 0.178 0.000 1.019 480 N CA 0.661 53.827 53.050 0.194 0.000 0.857 480 N CB 0.249 38.801 38.487 0.110 0.000 0.997 480 N HN 0.434 nan 8.380 nan 0.000 0.426 481 I N 0.783 121.446 120.570 0.154 0.000 2.315 481 I HA -0.207 3.963 4.170 0.000 0.000 0.248 481 I C 2.225 178.418 176.117 0.127 0.000 1.117 481 I CA 0.713 62.088 61.300 0.126 0.000 1.404 481 I CB -1.685 36.387 38.000 0.120 0.000 1.071 481 I HN 0.119 nan 8.210 nan 0.000 0.419 482 F N 2.563 122.513 119.950 -0.000 0.000 2.069 482 F HA -0.255 4.272 4.527 0.000 0.000 0.298 482 F C 2.879 178.632 175.800 -0.079 0.000 1.113 482 F CA 1.905 59.851 58.000 -0.091 0.000 1.214 482 F CB -0.724 38.163 39.000 -0.189 0.000 0.978 482 F HN 0.147 nan 8.300 nan 0.000 0.474 483 H N -0.845 118.148 119.070 -0.128 0.000 2.353 483 H HA -0.169 4.387 4.556 0.000 0.000 0.300 483 H C 2.281 177.507 175.328 -0.170 0.000 1.090 483 H CA 1.951 57.897 56.048 -0.170 0.000 1.327 483 H CB -0.544 29.249 29.762 0.051 0.000 1.383 483 H HN 0.286 nan 8.280 nan 0.000 0.508 484 M N 0.623 120.238 119.600 0.026 0.000 2.108 484 M HA -0.135 4.345 4.480 0.000 0.000 0.261 484 M C 2.382 178.662 176.300 -0.033 0.000 1.066 484 M CA 1.288 56.585 55.300 -0.005 0.000 1.107 484 M CB -0.202 32.424 32.600 0.042 0.000 1.356 484 M HN 0.032 nan 8.290 nan 0.000 0.406 485 S N -0.257 115.401 115.700 -0.069 0.000 2.387 485 S HA -0.024 4.446 4.470 0.000 0.000 0.226 485 S C 1.914 176.392 174.600 -0.204 0.000 1.026 485 S CA 0.778 58.917 58.200 -0.101 0.000 0.972 485 S CB -0.453 62.665 63.200 -0.136 0.000 0.814 485 S HN 0.466 nan 8.310 nan 0.000 0.477 486 L N 1.343 122.399 121.223 -0.277 0.000 2.017 486 L HA -0.044 4.296 4.340 0.000 0.000 0.208 486 L C 2.295 179.164 176.870 -0.002 0.000 1.073 486 L CA 1.382 56.124 54.840 -0.163 0.000 0.745 486 L CB -0.447 41.432 42.059 -0.300 0.000 0.894 486 L HN 0.360 nan 8.230 nan 0.000 0.432 487 L N -0.485 120.652 121.223 -0.142 0.000 1.994 487 L HA -0.230 4.110 4.340 0.000 0.000 0.208 487 L C 2.755 179.572 176.870 -0.088 0.000 1.071 487 L CA 1.575 56.232 54.840 -0.306 0.000 0.745 487 L CB -0.464 41.253 42.059 -0.571 0.000 0.892 487 L HN 0.309 nan 8.230 nan 0.000 0.431 488 A N -1.062 121.764 122.820 0.009 0.000 1.917 488 A HA -0.331 3.989 4.320 0.000 0.000 0.219 488 A C 2.435 180.190 177.584 0.285 0.000 1.182 488 A CA 2.044 54.202 52.037 0.202 0.000 0.633 488 A CB -1.497 17.722 19.000 0.365 0.000 0.819 488 A HN 0.671 nan 8.150 nan 0.000 0.448 489 C N -1.037 118.297 119.300 0.057 0.000 2.432 489 C HA 0.219 4.679 4.460 0.000 0.000 0.280 489 C C 3.107 177.964 174.990 -0.222 0.000 1.353 489 C CA 0.949 59.844 59.018 -0.203 0.000 1.766 489 C CB -1.327 26.027 27.740 -0.643 0.000 1.924 489 C HN 0.659 nan 8.230 nan 0.000 0.509 490 A N 0.018 122.844 122.820 0.011 0.000 1.930 490 A HA 0.094 4.414 4.320 0.000 0.000 0.215 490 A C 2.101 179.726 177.584 0.068 0.000 1.176 490 A CA 1.144 53.258 52.037 0.129 0.000 0.632 490 A CB -0.537 18.592 19.000 0.214 0.000 0.819 490 A HN 0.613 nan 8.150 nan 0.000 0.445 491 L N -0.671 120.584 121.223 0.054 0.000 2.141 491 L HA -0.149 4.191 4.340 0.000 0.000 0.209 491 L C 2.558 179.550 176.870 0.204 0.000 1.094 491 L CA 1.414 56.309 54.840 0.091 0.000 0.763 491 L CB -0.352 41.762 42.059 0.091 0.000 0.908 491 L HN 0.410 nan 8.230 nan 0.000 0.437 492 E N 0.502 120.835 120.200 0.221 0.000 2.031 492 E HA -0.170 4.180 4.350 0.000 0.000 0.193 492 E C 2.136 178.863 176.600 0.212 0.000 0.994 492 E CA 1.486 58.055 56.400 0.282 0.000 0.800 492 E CB -0.286 29.622 29.700 0.347 0.000 0.752 492 E HN 0.164 nan 8.360 nan 0.000 0.447 493 V N -0.041 119.937 119.914 0.107 0.000 2.282 493 V HA -0.273 3.847 4.120 0.000 0.000 0.249 493 V C 2.464 178.633 176.094 0.124 0.000 1.057 493 V CA 1.776 64.130 62.300 0.090 0.000 1.032 493 V CB -0.557 31.301 31.823 0.060 0.000 0.645 493 V HN 0.187 nan 8.190 nan 0.000 0.447 494 V N -0.685 119.322 119.914 0.155 0.000 2.427 494 V HA -0.255 3.865 4.120 0.000 0.000 0.248 494 V C 2.468 178.739 176.094 0.296 0.000 1.051 494 V CA 1.788 64.220 62.300 0.219 0.000 1.048 494 V CB -0.547 31.385 31.823 0.182 0.000 0.666 494 V HN 0.410 nan 8.190 nan 0.000 0.456 495 M N 0.139 119.892 119.600 0.255 0.000 2.086 495 M HA -0.100 4.380 4.480 0.000 0.000 0.261 495 M C 2.418 178.826 176.300 0.180 0.000 1.067 495 M CA 2.297 57.748 55.300 0.252 0.000 1.116 495 M CB -1.475 31.294 32.600 0.281 0.000 1.348 495 M HN 0.390 nan 8.290 nan 0.000 0.407 496 A N 0.346 123.219 122.820 0.089 0.000 2.067 496 A HA -0.093 4.227 4.320 0.000 0.000 0.219 496 A C 2.173 179.715 177.584 -0.071 0.000 1.158 496 A CA 1.972 53.946 52.037 -0.104 0.000 0.661 496 A CB -1.070 17.638 19.000 -0.487 0.000 0.801 496 A HN 0.641 nan 8.150 nan 0.000 0.452 497 T N -4.887 109.673 114.554 0.010 0.000 3.088 497 T HA 0.029 4.379 4.350 0.000 0.000 0.259 497 T C 1.459 176.096 174.700 -0.106 0.000 1.122 497 T CA 1.013 63.077 62.100 -0.059 0.000 1.095 497 T CB -0.390 68.435 68.868 -0.072 0.000 0.930 497 T HN 0.446 nan 8.240 nan 0.000 0.508 498 Y N 1.789 122.087 120.300 -0.003 0.000 2.464 498 Y HA 0.129 4.679 4.550 0.000 0.000 0.288 498 Y C 3.023 178.920 175.900 -0.006 0.000 1.133 498 Y CA 0.646 58.752 58.100 0.010 0.000 1.223 498 Y CB 0.014 38.499 38.460 0.042 0.000 1.187 498 Y HN 0.336 nan 8.280 nan 0.000 0.539 499 S N 0.486 116.267 115.700 0.136 0.000 2.369 499 S HA -0.251 4.219 4.470 0.000 0.000 0.225 499 S C 0.519 175.131 174.600 0.020 0.000 1.043 499 S CA 0.994 59.224 58.200 0.050 0.000 1.074 499 S CB -0.447 62.757 63.200 0.007 0.000 0.962 499 S HN 0.334 nan 8.310 nan 0.000 0.433 500 R N 1.500 121.997 120.500 -0.005 0.000 2.532 500 R HA -0.076 4.264 4.340 0.000 0.000 0.317 500 R C 0.371 176.665 176.300 -0.010 0.000 1.026 500 R CA 0.696 56.788 56.100 -0.013 0.000 0.846 500 R CB -2.799 27.496 30.300 -0.008 0.000 2.375 500 R HN 0.691 nan 8.270 nan 0.000 0.497 509 G N 2.918 111.711 108.800 -0.012 0.000 3.993 509 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 509 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 509 G C 0.191 175.039 174.900 -0.087 0.000 1.043 509 G CA 0.420 45.494 45.100 -0.044 0.000 0.839 509 G HN 0.852 nan 8.290 nan 0.000 0.516 510 T N -2.955 111.549 114.554 -0.083 0.000 2.918 510 T HA 0.257 4.607 4.350 0.000 0.000 0.283 510 T C 0.773 175.323 174.700 -0.251 0.000 1.001 510 T CA -0.208 61.820 62.100 -0.120 0.000 1.041 510 T CB 1.812 70.648 68.868 -0.054 0.000 1.028 510 T HN -0.032 nan 8.240 nan 0.000 0.511 511 D N 0.404 120.625 120.400 -0.298 0.000 2.369 511 D HA -0.015 4.625 4.640 0.000 0.000 0.213 511 D C 0.555 176.451 176.300 -0.673 0.000 0.982 511 D CA 1.000 54.695 54.000 -0.508 0.000 0.931 511 D CB -0.073 40.537 40.800 -0.316 0.000 0.889 511 D HN 0.362 nan 8.370 nan 0.000 0.487 512 L N -0.264 120.767 121.223 -0.321 0.000 4.306 512 L HA 0.077 4.417 4.340 0.000 0.000 0.236 512 L C -1.146 175.794 176.870 0.117 0.000 1.058 512 L CA -0.008 54.804 54.840 -0.046 0.000 1.406 512 L CB -0.042 42.097 42.059 0.133 0.000 1.921 512 L HN -0.241 nan 8.230 nan 0.000 0.720 513 S N 2.224 118.005 115.700 0.136 0.000 2.661 513 S HA 0.346 4.816 4.470 0.000 0.000 0.265 513 S C 0.951 175.701 174.600 0.249 0.000 1.225 513 S CA -0.012 58.302 58.200 0.190 0.000 0.986 513 S CB 0.881 64.158 63.200 0.128 0.000 1.008 513 S HN 0.625 nan 8.310 nan 0.000 0.565 514 F N 3.231 123.256 119.950 0.125 0.000 2.154 514 F HA -0.086 4.441 4.527 0.000 0.000 0.301 514 F C -1.012 174.758 175.800 -0.049 0.000 1.087 514 F CA 1.172 59.173 58.000 0.001 0.000 1.274 514 F CB -1.065 37.845 39.000 -0.149 0.000 1.009 514 F HN 0.425 nan 8.300 nan 0.000 0.485 515 P HA -0.220 nan 4.420 nan 0.000 0.215 515 P C 1.205 178.279 177.300 -0.377 0.000 1.157 515 P CA 1.862 64.520 63.100 -0.736 0.000 0.863 515 P CB -0.593 30.924 31.700 -0.305 0.000 0.787 516 W N 1.008 122.154 121.300 -0.257 0.000 2.280 516 W HA -0.274 4.386 4.660 0.000 0.000 0.332 516 W C 2.086 178.533 176.519 -0.121 0.000 1.300 516 W CA 1.633 58.889 57.345 -0.147 0.000 1.274 516 W CB -1.295 28.121 29.460 -0.073 0.000 1.141 516 W HN -0.168 nan 8.180 nan 0.000 0.474 517 I N 0.532 121.077 120.570 -0.041 0.000 2.423 517 I HA -0.290 3.880 4.170 0.000 0.000 0.254 517 I C 2.258 178.233 176.117 -0.236 0.000 1.151 517 I CA 1.552 62.764 61.300 -0.147 0.000 1.421 517 I CB -0.743 37.365 38.000 0.180 0.000 1.079 517 I HN 0.103 nan 8.210 nan 0.000 0.431 518 L N -0.373 120.665 121.223 -0.310 0.000 2.017 518 L HA -0.237 4.103 4.340 0.000 0.000 0.208 518 L C 2.281 179.019 176.870 -0.221 0.000 1.073 518 L CA 1.857 56.546 54.840 -0.252 0.000 0.745 518 L CB -0.924 40.928 42.059 -0.346 0.000 0.894 518 L HN 0.311 nan 8.230 nan 0.000 0.432 519 N N -0.081 118.441 118.700 -0.298 0.000 2.084 519 N HA -0.154 4.586 4.740 0.000 0.000 0.190 519 N C 1.768 177.087 175.510 -0.318 0.000 1.030 519 N CA 1.116 54.000 53.050 -0.277 0.000 0.849 519 N CB -0.127 38.184 38.487 -0.294 0.000 1.012 519 N HN -0.023 nan 8.380 nan 0.000 0.423 520 V N 0.721 120.326 119.914 -0.515 0.000 2.380 520 V HA -0.204 3.916 4.120 0.000 0.000 0.251 520 V C 1.680 177.640 176.094 -0.223 0.000 1.063 520 V CA 1.412 63.421 62.300 -0.485 0.000 1.055 520 V CB -0.484 30.886 31.823 -0.754 0.000 0.657 520 V HN 0.371 nan 8.190 nan 0.000 0.455 521 L N -0.159 120.974 121.223 -0.150 0.000 2.700 521 L HA 0.314 4.655 4.340 0.000 0.000 0.234 521 L C 0.922 177.769 176.870 -0.039 0.000 1.156 521 L CA -0.005 54.803 54.840 -0.053 0.000 0.946 521 L CB -0.605 41.456 42.059 0.004 0.000 1.216 521 L HN 0.440 nan 8.230 nan 0.000 0.493 522 N N 1.532 120.193 118.700 -0.066 0.000 2.714 522 N HA -0.232 4.508 4.740 0.000 0.000 0.252 522 N C -0.686 174.824 175.510 0.000 0.000 1.014 522 N CA 0.529 53.557 53.050 -0.035 0.000 0.735 522 N CB -0.826 37.647 38.487 -0.023 0.000 0.924 522 N HN 0.328 nan 8.380 nan 0.000 0.540 523 L N -0.155 121.071 121.223 0.006 0.000 2.346 523 L HA 0.609 4.949 4.340 0.000 0.000 0.274 523 L C -0.349 176.562 176.870 0.069 0.000 1.007 523 L CA -0.741 54.135 54.840 0.059 0.000 0.818 523 L CB 1.111 43.230 42.059 0.099 0.000 1.284 523 L HN -0.086 nan 8.230 nan 0.000 0.424 524 K N 3.198 123.666 120.400 0.112 0.000 2.144 524 K HA 0.412 4.732 4.320 0.000 0.000 0.270 524 K C 0.856 177.575 176.600 0.199 0.000 1.005 524 K CA 0.305 56.671 56.287 0.131 0.000 0.932 524 K CB 1.404 33.994 32.500 0.150 0.000 1.021 524 K HN 0.794 nan 8.250 nan 0.000 0.462 525 A N 2.384 125.318 122.820 0.190 0.000 1.948 525 A HA -0.220 4.100 4.320 0.000 0.000 0.220 525 A C 1.895 179.698 177.584 0.365 0.000 1.177 525 A CA 1.644 53.848 52.037 0.279 0.000 0.636 525 A CB -0.630 18.510 19.000 0.234 0.000 0.815 525 A HN 0.721 nan 8.150 nan 0.000 0.449 526 F N 0.752 120.802 119.950 0.166 0.000 2.206 526 F HA -0.090 4.437 4.527 0.000 0.000 0.298 526 F C 1.741 177.716 175.800 0.292 0.000 1.090 526 F CA 1.712 59.825 58.000 0.189 0.000 1.323 526 F CB -0.050 38.968 39.000 0.030 0.000 1.028 526 F HN 0.211 nan 8.300 nan 0.000 0.492 527 D N -0.066 120.476 120.400 0.236 0.000 2.117 527 D HA -0.202 4.438 4.640 0.000 0.000 0.198 527 D C 2.117 178.439 176.300 0.035 0.000 0.982 527 D CA 1.234 55.290 54.000 0.094 0.000 0.828 527 D CB -0.711 40.181 40.800 0.155 0.000 0.967 527 D HN 0.345 nan 8.370 nan 0.000 0.464 528 F N 1.236 121.201 119.950 0.026 0.000 2.065 528 F HA -0.337 4.190 4.527 0.000 0.000 0.298 528 F C 2.432 178.180 175.800 -0.087 0.000 1.112 528 F CA 1.612 59.622 58.000 0.016 0.000 1.212 528 F CB -0.667 38.430 39.000 0.160 0.000 0.975 528 F HN 0.011 nan 8.300 nan 0.000 0.476 529 Y N 1.466 121.819 120.300 0.089 0.000 2.139 529 Y HA -0.319 4.231 4.550 0.000 0.000 0.282 529 Y C 2.118 177.873 175.900 -0.241 0.000 1.179 529 Y CA 2.273 60.314 58.100 -0.099 0.000 1.161 529 Y CB -1.067 37.299 38.460 -0.158 0.000 0.970 529 Y HN 0.096 nan 8.280 nan 0.000 0.511 530 K N -0.263 119.449 120.400 -1.146 0.000 2.286 530 K HA -0.142 4.178 4.320 0.000 0.000 0.203 530 K C 2.003 178.251 176.600 -0.587 0.000 1.045 530 K CA 1.354 57.000 56.287 -1.069 0.000 0.935 530 K CB -0.284 31.875 32.500 -0.568 0.000 0.737 530 K HN 0.418 nan 8.250 nan 0.000 0.460 531 V N 0.503 120.144 119.914 -0.455 0.000 3.565 531 V HA 0.021 4.141 4.120 0.000 0.000 0.260 531 V C 1.492 177.448 176.094 -0.231 0.000 1.231 531 V CA 0.364 62.501 62.300 -0.272 0.000 1.100 531 V CB -0.057 31.619 31.823 -0.245 0.000 0.807 531 V HN 0.197 nan 8.190 nan 0.000 0.454 532 I N 0.575 120.951 120.570 -0.322 0.000 2.099 532 I HA -0.287 3.883 4.170 0.000 0.000 0.239 532 I C 2.453 178.526 176.117 -0.074 0.000 1.066 532 I CA 2.496 63.670 61.300 -0.209 0.000 1.324 532 I CB -0.464 37.423 38.000 -0.188 0.000 1.037 532 I HN 0.407 nan 8.210 nan 0.000 0.401 533 E N 0.774 120.927 120.200 -0.079 0.000 2.130 533 E HA -0.219 4.131 4.350 0.000 0.000 0.196 533 E C 2.174 178.763 176.600 -0.018 0.000 0.998 533 E CA 1.713 58.095 56.400 -0.030 0.000 0.806 533 E CB 0.100 29.786 29.700 -0.023 0.000 0.738 533 E HN 0.396 nan 8.360 nan 0.000 0.459 534 S N -0.227 115.449 115.700 -0.039 0.000 2.414 534 S HA -0.070 4.400 4.470 0.000 0.000 0.227 534 S C 1.391 175.989 174.600 -0.003 0.000 1.022 534 S CA 0.521 58.700 58.200 -0.034 0.000 0.958 534 S CB -0.304 62.865 63.200 -0.053 0.000 0.797 534 S HN 0.350 nan 8.310 nan 0.000 0.493 535 F N 2.394 122.273 119.950 -0.118 0.000 2.134 535 F HA -0.047 4.480 4.527 0.000 0.000 0.299 535 F C 1.755 177.510 175.800 -0.076 0.000 1.097 535 F CA 0.949 58.886 58.000 -0.105 0.000 1.264 535 F CB -0.357 38.559 39.000 -0.140 0.000 1.001 535 F HN 0.117 nan 8.300 nan 0.000 0.479 536 I N 0.167 120.867 120.570 0.218 0.000 2.113 536 I HA -0.337 3.833 4.170 0.000 0.000 0.238 536 I C 2.402 178.542 176.117 0.039 0.000 1.070 536 I CA 1.515 62.897 61.300 0.138 0.000 1.332 536 I CB -0.561 37.486 38.000 0.078 0.000 1.044 536 I HN 0.010 nan 8.210 nan 0.000 0.402 537 K N 0.936 121.339 120.400 0.005 0.000 2.059 537 K HA -0.250 4.070 4.320 0.000 0.000 0.212 537 K C 2.164 178.728 176.600 -0.061 0.000 1.050 537 K CA 1.891 58.162 56.287 -0.026 0.000 0.927 537 K CB -0.444 32.036 32.500 -0.034 0.000 0.714 537 K HN 0.372 nan 8.250 nan 0.000 0.447 538 A N 1.111 123.867 122.820 -0.107 0.000 2.015 538 A HA -0.131 4.189 4.320 0.000 0.000 0.219 538 A C 1.148 178.623 177.584 -0.182 0.000 1.163 538 A CA 1.108 53.044 52.037 -0.168 0.000 0.646 538 A CB -0.029 18.824 19.000 -0.246 0.000 0.806 538 A HN 0.195 nan 8.150 nan 0.000 0.448 539 E N -0.138 119.963 120.200 -0.165 0.000 2.751 539 E HA 0.453 4.803 4.350 0.000 0.000 0.219 539 E C 1.060 177.641 176.600 -0.032 0.000 1.060 539 E CA -0.065 56.262 56.400 -0.121 0.000 0.893 539 E CB -0.149 29.459 29.700 -0.153 0.000 1.300 539 E HN 0.156 nan 8.360 nan 0.000 0.433 540 G N 3.152 111.931 108.800 -0.034 0.000 2.475 540 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 540 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 540 G C 1.038 175.939 174.900 0.001 0.000 1.125 540 G CA 0.325 45.417 45.100 -0.013 0.000 0.755 540 G HN 0.426 nan 8.290 nan 0.000 0.565 541 N N 0.630 119.330 118.700 0.000 0.000 2.485 541 N HA 0.095 4.835 4.740 0.000 0.000 0.199 541 N C 0.447 175.972 175.510 0.026 0.000 1.236 541 N CA 0.077 53.133 53.050 0.009 0.000 0.852 541 N CB 0.049 38.538 38.487 0.003 0.000 1.018 541 N HN 0.316 nan 8.380 nan 0.000 0.457 542 L N 0.876 122.124 121.223 0.042 0.000 2.439 542 L HA 0.098 4.438 4.340 0.000 0.000 0.269 542 L C 1.143 178.036 176.870 0.038 0.000 1.179 542 L CA -0.278 54.598 54.840 0.060 0.000 0.828 542 L CB 0.365 42.480 42.059 0.093 0.000 1.106 542 L HN 0.093 nan 8.230 nan 0.000 0.467 543 T N -1.162 113.412 114.554 0.033 0.000 2.910 543 T HA 0.167 4.517 4.350 0.000 0.000 0.293 543 T C 1.038 175.753 174.700 0.025 0.000 1.015 543 T CA -0.683 61.430 62.100 0.021 0.000 1.094 543 T CB 1.364 70.239 68.868 0.011 0.000 0.968 543 T HN 0.658 nan 8.240 nan 0.000 0.521 544 R N 0.911 121.422 120.500 0.019 0.000 2.119 544 R HA -0.209 4.131 4.340 0.000 0.000 0.246 544 R C 1.872 178.187 176.300 0.024 0.000 1.146 544 R CA 2.154 58.266 56.100 0.020 0.000 0.962 544 R CB -0.337 29.972 30.300 0.015 0.000 0.863 544 R HN 0.816 nan 8.270 nan 0.000 0.442 545 E N -0.061 120.152 120.200 0.021 0.000 2.077 545 E HA -0.210 4.140 4.350 0.000 0.000 0.193 545 E C 1.716 178.342 176.600 0.044 0.000 0.989 545 E CA 1.588 58.002 56.400 0.024 0.000 0.800 545 E CB -0.179 29.525 29.700 0.007 0.000 0.746 545 E HN 0.235 nan 8.360 nan 0.000 0.452 546 M N -0.258 119.367 119.600 0.041 0.000 2.319 546 M HA 0.023 4.503 4.480 0.000 0.000 0.265 546 M C 1.608 177.956 176.300 0.080 0.000 1.068 546 M CA 1.207 56.548 55.300 0.068 0.000 1.118 546 M CB 0.024 32.657 32.600 0.055 0.000 1.395 546 M HN 0.088 nan 8.290 nan 0.000 0.435 547 I N -0.777 119.823 120.570 0.051 0.000 2.286 547 I HA -0.253 3.917 4.170 0.000 0.000 0.245 547 I C 1.922 178.045 176.117 0.011 0.000 1.104 547 I CA 0.849 62.167 61.300 0.029 0.000 1.397 547 I CB -0.393 37.621 38.000 0.024 0.000 1.072 547 I HN 0.091 nan 8.210 nan 0.000 0.417 548 K N 0.008 120.423 120.400 0.024 0.000 2.103 548 K HA -0.249 4.071 4.320 0.000 0.000 0.207 548 K C 2.028 178.640 176.600 0.019 0.000 1.048 548 K CA 1.404 57.697 56.287 0.010 0.000 0.930 548 K CB -0.592 31.925 32.500 0.027 0.000 0.716 548 K HN 0.353 nan 8.250 nan 0.000 0.444 549 H N 0.185 119.234 119.070 -0.036 0.000 2.276 549 H HA 0.048 4.604 4.556 0.000 0.000 0.301 549 H C 1.669 176.958 175.328 -0.065 0.000 1.073 549 H CA 1.802 57.831 56.048 -0.030 0.000 1.311 549 H CB -0.261 29.500 29.762 -0.002 0.000 1.379 549 H HN 0.035 nan 8.280 nan 0.000 0.494 550 L N 0.349 121.503 121.223 -0.114 0.000 2.081 550 L HA -0.199 4.141 4.340 0.000 0.000 0.212 550 L C 2.617 179.346 176.870 -0.235 0.000 1.080 550 L CA 1.994 56.712 54.840 -0.204 0.000 0.754 550 L CB -0.541 41.444 42.059 -0.122 0.000 0.893 550 L HN 0.530 nan 8.230 nan 0.000 0.433 551 E N 0.435 120.512 120.200 -0.206 0.000 2.150 551 E HA -0.266 4.084 4.350 0.000 0.000 0.193 551 E C 2.275 178.579 176.600 -0.494 0.000 0.985 551 E CA 0.808 57.025 56.400 -0.305 0.000 0.814 551 E CB 0.133 29.679 29.700 -0.257 0.000 0.752 551 E HN 0.189 nan 8.360 nan 0.000 0.466 552 R N 0.515 120.808 120.500 -0.345 0.000 2.096 552 R HA -0.098 4.242 4.340 0.000 0.000 0.235 552 R C 2.221 178.389 176.300 -0.221 0.000 1.127 552 R CA 1.885 57.833 56.100 -0.254 0.000 0.968 552 R CB -1.020 29.205 30.300 -0.125 0.000 0.861 552 R HN 0.278 nan 8.270 nan 0.000 0.440 553 C N -0.062 119.022 119.300 -0.359 0.000 2.457 553 C HA 0.026 4.487 4.460 0.000 0.000 0.278 553 C C 2.427 177.215 174.990 -0.337 0.000 1.309 553 C CA 0.753 59.465 59.018 -0.510 0.000 1.735 553 C CB -0.755 26.377 27.740 -1.012 0.000 1.992 553 C HN 0.637 nan 8.230 nan 0.000 0.493 554 E N 0.302 120.370 120.200 -0.221 0.000 2.058 554 E HA -0.236 4.114 4.350 0.000 0.000 0.194 554 E C 1.779 178.451 176.600 0.120 0.000 0.997 554 E CA 1.505 57.887 56.400 -0.030 0.000 0.801 554 E CB -0.213 29.480 29.700 -0.013 0.000 0.746 554 E HN 0.769 nan 8.360 nan 0.000 0.450 555 H N -0.882 118.177 119.070 -0.017 0.000 2.389 555 H HA -0.006 4.550 4.556 0.000 0.000 0.299 555 H C 2.285 177.645 175.328 0.053 0.000 1.081 555 H CA 0.805 56.866 56.048 0.021 0.000 1.345 555 H CB 0.133 29.906 29.762 0.019 0.000 1.393 555 H HN 0.056 nan 8.280 nan 0.000 0.520 556 R N 0.396 121.005 120.500 0.181 0.000 2.115 556 R HA -0.059 4.282 4.340 0.000 0.000 0.230 556 R C 2.178 178.604 176.300 0.209 0.000 1.111 556 R CA 0.973 57.186 56.100 0.188 0.000 0.976 556 R CB 0.006 30.442 30.300 0.226 0.000 0.870 556 R HN 0.346 nan 8.270 nan 0.000 0.445 557 I N 0.051 120.734 120.570 0.189 0.000 2.353 557 I HA -0.219 3.951 4.170 0.000 0.000 0.248 557 I C 2.214 178.427 176.117 0.159 0.000 1.119 557 I CA 1.231 62.648 61.300 0.194 0.000 1.417 557 I CB -0.105 38.000 38.000 0.176 0.000 1.078 557 I HN 0.159 nan 8.210 nan 0.000 0.421 558 M N 0.438 120.125 119.600 0.146 0.000 2.200 558 M HA -0.162 4.318 4.480 0.000 0.000 0.265 558 M C 2.178 178.681 176.300 0.339 0.000 1.066 558 M CA 1.641 57.050 55.300 0.183 0.000 1.127 558 M CB -0.316 32.349 32.600 0.108 0.000 1.379 558 M HN 0.236 nan 8.290 nan 0.000 0.420 559 E N -0.524 119.810 120.200 0.223 0.000 2.274 559 E HA -0.097 4.253 4.350 0.000 0.000 0.194 559 E C 1.508 178.231 176.600 0.205 0.000 0.996 559 E CA 1.444 57.940 56.400 0.161 0.000 0.840 559 E CB 0.065 29.819 29.700 0.089 0.000 0.772 559 E HN 0.486 nan 8.360 nan 0.000 0.491 560 S N -0.601 115.287 115.700 0.314 0.000 3.897 560 S HA 0.045 4.515 4.470 0.000 0.000 0.214 560 S C 1.616 176.407 174.600 0.318 0.000 1.102 560 S CA -0.056 58.334 58.200 0.316 0.000 1.116 560 S CB -0.879 62.425 63.200 0.172 0.000 1.288 560 S HN 0.155 nan 8.310 nan 0.000 0.458 561 L N 2.356 123.717 121.223 0.230 0.000 2.043 561 L HA -0.017 4.323 4.340 0.000 0.000 0.212 561 L C 3.017 179.978 176.870 0.152 0.000 1.075 561 L CA 1.875 56.822 54.840 0.179 0.000 0.752 561 L CB -0.731 41.435 42.059 0.179 0.000 0.891 561 L HN 0.641 nan 8.230 nan 0.000 0.432 562 A N -1.566 121.308 122.820 0.091 0.000 2.209 562 A HA -0.137 4.183 4.320 0.000 0.000 0.212 562 A C 1.432 178.812 177.584 -0.341 0.000 1.158 562 A CA 0.537 52.503 52.037 -0.118 0.000 0.742 562 A CB -0.673 18.194 19.000 -0.221 0.000 0.790 562 A HN 0.591 nan 8.150 nan 0.000 0.472 563 W N -0.438 120.890 121.300 0.047 0.000 3.239 563 W HA 0.425 5.085 4.660 0.000 0.000 0.348 563 W C 0.117 176.825 176.519 0.314 0.000 1.183 563 W CA -0.614 56.798 57.345 0.111 0.000 1.819 563 W CB -0.162 29.355 29.460 0.094 0.000 1.091 563 W HN 0.011 nan 8.180 nan 0.000 0.629 564 L N 0.588 122.026 121.223 0.359 0.000 2.467 564 L HA 0.023 4.363 4.340 0.000 0.000 0.270 564 L C 1.767 178.805 176.870 0.279 0.000 1.205 564 L CA 0.107 55.105 54.840 0.263 0.000 0.828 564 L CB 0.760 42.916 42.059 0.160 0.000 1.101 564 L HN -0.173 nan 8.230 nan 0.000 0.479 565 S N 0.195 115.972 115.700 0.128 0.000 2.500 565 S HA -0.126 4.344 4.470 0.000 0.000 0.239 565 S C 0.929 175.559 174.600 0.051 0.000 0.989 565 S CA 1.171 59.376 58.200 0.009 0.000 0.951 565 S CB -0.387 62.785 63.200 -0.048 0.000 0.759 565 S HN 0.818 nan 8.310 nan 0.000 0.523 566 D N 0.167 120.624 120.400 0.095 0.000 2.368 566 D HA 0.115 4.755 4.640 0.000 0.000 0.218 566 D C 0.210 176.574 176.300 0.107 0.000 1.112 566 D CA -0.092 53.956 54.000 0.080 0.000 0.834 566 D CB -0.169 40.665 40.800 0.056 0.000 0.953 566 D HN 0.100 nan 8.370 nan 0.000 0.505 567 S N 0.948 116.748 115.700 0.166 0.000 2.489 567 S HA 0.321 4.791 4.470 0.000 0.000 0.277 567 S C -1.639 172.981 174.600 0.033 0.000 1.230 567 S CA -1.230 57.028 58.200 0.097 0.000 1.053 567 S CB 1.471 64.685 63.200 0.023 0.000 0.955 567 S HN -0.203 nan 8.310 nan 0.000 0.488 568 P HA -0.096 nan 4.420 nan 0.000 0.222 568 P C 1.586 178.695 177.300 -0.318 0.000 1.142 568 P CA 0.509 63.569 63.100 -0.067 0.000 0.788 568 P CB 0.044 31.778 31.700 0.057 0.000 0.767 569 L N -1.735 119.063 121.223 -0.709 0.000 2.051 569 L HA -0.236 4.104 4.340 0.000 0.000 0.214 569 L C 1.966 178.446 176.870 -0.650 0.000 1.076 569 L CA 1.974 56.167 54.840 -1.078 0.000 0.758 569 L CB -0.593 40.640 42.059 -1.377 0.000 0.890 569 L HN -0.030 nan 8.230 nan 0.000 0.433 570 F N -0.175 119.608 119.950 -0.278 0.000 2.293 570 F HA -0.204 4.323 4.527 0.000 0.000 0.300 570 F C 2.305 178.045 175.800 -0.101 0.000 1.086 570 F CA 1.148 59.063 58.000 -0.141 0.000 1.375 570 F CB -0.414 38.545 39.000 -0.069 0.000 1.045 570 F HN 0.165 nan 8.300 nan 0.000 0.516 571 D N -0.304 120.123 120.400 0.045 0.000 2.194 571 D HA -0.067 4.573 4.640 0.000 0.000 0.204 571 D C 2.233 178.524 176.300 -0.016 0.000 0.964 571 D CA 0.558 54.574 54.000 0.027 0.000 0.846 571 D CB -0.173 40.642 40.800 0.024 0.000 0.962 571 D HN 0.122 nan 8.370 nan 0.000 0.490 572 L N 0.654 121.825 121.223 -0.088 0.000 2.131 572 L HA -0.029 4.311 4.340 0.000 0.000 0.210 572 L C 2.059 178.890 176.870 -0.066 0.000 1.092 572 L CA 1.059 55.849 54.840 -0.084 0.000 0.759 572 L CB -0.231 41.729 42.059 -0.165 0.000 0.903 572 L HN 0.027 nan 8.230 nan 0.000 0.435 573 I N -1.454 119.066 120.570 -0.083 0.000 2.406 573 I HA -0.237 3.933 4.170 0.000 0.000 0.249 573 I C 2.312 178.439 176.117 0.016 0.000 1.122 573 I CA 0.781 62.061 61.300 -0.033 0.000 1.431 573 I CB -0.243 37.741 38.000 -0.027 0.000 1.087 573 I HN 0.161 nan 8.210 nan 0.000 0.424 574 K N 0.426 120.844 120.400 0.031 0.000 2.057 574 K HA -0.165 4.155 4.320 0.000 0.000 0.206 574 K C 2.080 178.696 176.600 0.026 0.000 1.050 574 K CA 1.028 57.338 56.287 0.038 0.000 0.935 574 K CB -0.019 32.507 32.500 0.044 0.000 0.715 574 K HN 0.214 nan 8.250 nan 0.000 0.439 575 Q N 0.119 119.930 119.800 0.019 0.000 2.364 575 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 575 Q C 2.019 178.031 176.000 0.019 0.000 0.977 575 Q CA 1.467 57.282 55.803 0.019 0.000 0.885 575 Q CB -0.115 28.634 28.738 0.018 0.000 0.941 575 Q HN 0.362 nan 8.270 nan 0.000 0.464 576 S N -0.294 115.417 115.700 0.018 0.000 2.371 576 S HA -0.009 4.461 4.470 0.000 0.000 0.219 576 S C 1.856 176.469 174.600 0.022 0.000 1.040 576 S CA 0.374 58.586 58.200 0.020 0.000 0.958 576 S CB -0.002 63.209 63.200 0.019 0.000 0.860 576 S HN -0.036 nan 8.310 nan 0.000 0.487 577 K N 2.317 122.733 120.400 0.026 0.000 2.044 577 K HA 0.025 4.345 4.320 0.000 0.000 0.210 577 K C 0.530 177.144 176.600 0.023 0.000 1.049 577 K CA 1.476 57.779 56.287 0.027 0.000 0.927 577 K CB -0.832 31.688 32.500 0.033 0.000 0.713 577 K HN 0.554 nan 8.250 nan 0.000 0.443 578 D N 0.000 120.413 120.400 0.022 0.000 6.856 578 D HA 0.000 4.640 4.640 0.000 0.000 0.175 578 D CA 0.000 54.011 54.000 0.019 0.000 0.868 578 D CB 0.000 40.811 40.800 0.019 0.000 0.688 578 D HN 0.000 nan 8.370 nan 0.000 0.683