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 1aw7_1_C DATA FIRST_RESID 401 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHALTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 401 S HA 0.000 nan 4.470 nan 0.000 0.327 401 S C 0.000 174.628 174.600 0.046 0.000 1.055 401 S CA 0.000 58.223 58.200 0.038 0.000 1.107 401 S CB 0.000 63.219 63.200 0.031 0.000 0.593 402 T N 1.178 115.763 114.554 0.052 0.000 2.945 402 T HA 0.708 5.059 4.350 0.000 0.000 0.286 402 T C 0.077 174.805 174.700 0.046 0.000 1.025 402 T CA -0.849 61.287 62.100 0.060 0.000 1.039 402 T CB 0.877 69.793 68.868 0.081 0.000 1.068 402 T HN 0.737 nan 8.240 nan 0.000 0.497 403 N N 0.338 119.063 118.700 0.042 0.000 2.405 403 N HA 0.243 4.983 4.740 0.000 0.000 0.269 403 N C 0.364 175.890 175.510 0.025 0.000 1.249 403 N CA -0.709 52.360 53.050 0.031 0.000 0.974 403 N CB 0.060 38.563 38.487 0.026 0.000 1.204 403 N HN 0.499 nan 8.380 nan 0.000 0.565 404 D N -0.871 119.540 120.400 0.019 0.000 2.182 404 D HA -0.128 4.512 4.640 0.000 0.000 0.201 404 D C 0.886 177.189 176.300 0.005 0.000 0.986 404 D CA 1.047 55.055 54.000 0.014 0.000 0.847 404 D CB -0.281 40.527 40.800 0.012 0.000 0.942 404 D HN 0.467 nan 8.370 nan 0.000 0.467 405 N N 0.711 119.411 118.700 -0.001 0.000 2.058 405 N HA -0.109 4.631 4.740 0.000 0.000 0.191 405 N C 1.878 177.361 175.510 -0.045 0.000 1.037 405 N CA 0.508 53.547 53.050 -0.017 0.000 0.848 405 N CB -0.309 38.171 38.487 -0.011 0.000 1.021 405 N HN 0.193 nan 8.380 nan 0.000 0.422 406 I N 1.510 122.059 120.570 -0.035 0.000 2.286 406 I HA -0.185 3.985 4.170 0.000 0.000 0.248 406 I C 1.904 177.984 176.117 -0.062 0.000 1.115 406 I CA 1.125 62.382 61.300 -0.072 0.000 1.392 406 I CB -0.793 37.226 38.000 0.031 0.000 1.065 406 I HN 0.186 nan 8.210 nan 0.000 0.418 407 K N 0.286 120.686 120.400 0.000 0.000 2.097 407 K HA -0.170 4.150 4.320 0.000 0.000 0.205 407 K C 1.803 178.419 176.600 0.026 0.000 1.050 407 K CA 1.073 57.378 56.287 0.030 0.000 0.938 407 K CB -0.098 32.425 32.500 0.037 0.000 0.718 407 K HN 0.295 nan 8.250 nan 0.000 0.442 408 D N 1.185 121.589 120.400 0.006 0.000 2.104 408 D HA -0.146 4.495 4.640 0.000 0.000 0.194 408 D C 1.994 178.318 176.300 0.039 0.000 0.994 408 D CA 1.060 55.074 54.000 0.023 0.000 0.830 408 D CB 0.006 40.802 40.800 -0.006 0.000 0.959 408 D HN 0.117 nan 8.370 nan 0.000 0.452 409 L N 0.363 121.549 121.223 -0.062 0.000 2.042 409 L HA -0.203 4.138 4.340 0.000 0.000 0.210 409 L C 2.628 179.560 176.870 0.104 0.000 1.076 409 L CA 0.573 55.366 54.840 -0.078 0.000 0.749 409 L CB -0.400 41.271 42.059 -0.647 0.000 0.893 409 L HN 0.107 nan 8.230 nan 0.000 0.432 410 L N -0.094 121.145 121.223 0.027 0.000 2.046 410 L HA -0.223 4.117 4.340 0.000 0.000 0.208 410 L C 2.037 179.048 176.870 0.234 0.000 1.077 410 L CA 1.853 56.848 54.840 0.259 0.000 0.747 410 L CB -0.617 41.577 42.059 0.226 0.000 0.896 410 L HN 0.173 nan 8.230 nan 0.000 0.432 411 D N -0.978 119.521 120.400 0.166 0.000 2.092 411 D HA -0.282 4.358 4.640 0.000 0.000 0.193 411 D C 1.814 178.208 176.300 0.157 0.000 0.994 411 D CA 1.547 55.631 54.000 0.140 0.000 0.828 411 D CB -0.518 40.354 40.800 0.120 0.000 0.963 411 D HN 0.570 nan 8.370 nan 0.000 0.450 412 W N 0.764 122.053 121.300 -0.018 0.000 2.333 412 W HA -0.265 4.395 4.660 0.000 0.000 0.316 412 W C 1.309 177.720 176.519 -0.181 0.000 1.215 412 W CA 1.094 58.348 57.345 -0.151 0.000 1.278 412 W CB -0.561 28.733 29.460 -0.276 0.000 1.154 412 W HN 0.062 nan 8.180 nan 0.000 0.486 413 Y N 0.967 121.425 120.300 0.263 0.000 2.619 413 Y HA -0.088 4.462 4.550 0.000 0.000 0.308 413 Y C 2.061 178.049 175.900 0.146 0.000 1.192 413 Y CA 1.302 59.523 58.100 0.202 0.000 1.319 413 Y CB -0.591 38.101 38.460 0.386 0.000 1.030 413 Y HN -0.046 nan 8.280 nan 0.000 0.517 414 S N -2.749 113.053 115.700 0.171 0.000 2.937 414 S HA 0.092 4.563 4.470 0.000 0.000 0.252 414 S C 0.794 175.407 174.600 0.021 0.000 1.022 414 S CA 0.012 58.295 58.200 0.139 0.000 1.079 414 S CB -0.400 62.885 63.200 0.142 0.000 1.035 414 S HN 0.182 nan 8.310 nan 0.000 0.594 415 S N 0.706 116.348 115.700 -0.097 0.000 2.574 415 S HA 0.623 5.093 4.470 0.000 0.000 0.242 415 S C 1.184 175.635 174.600 -0.248 0.000 0.982 415 S CA -0.002 58.104 58.200 -0.157 0.000 0.977 415 S CB -0.438 62.656 63.200 -0.177 0.000 0.814 415 S HN 1.516 nan 8.310 nan 0.000 0.464 416 G N 1.201 109.841 108.800 -0.267 0.000 2.642 416 G HA2 0.079 4.039 3.960 0.000 0.000 0.231 416 G HA3 0.079 4.039 3.960 0.000 0.000 0.231 416 G C -0.330 174.262 174.900 -0.513 0.000 1.338 416 G CA -0.247 44.649 45.100 -0.341 0.000 0.883 416 G HN 1.918 nan 8.290 nan 0.000 0.570 417 S N -1.164 114.252 115.700 -0.473 0.000 2.595 417 S HA 0.608 5.078 4.470 0.000 0.000 0.270 417 S C -1.926 172.472 174.600 -0.337 0.000 1.145 417 S CA -0.334 57.547 58.200 -0.531 0.000 0.825 417 S CB 2.289 64.947 63.200 -0.905 0.000 1.107 417 S HN 0.901 nan 8.310 nan 0.000 0.461 418 D N 1.668 121.911 120.400 -0.260 0.000 2.232 418 D HA 0.512 5.152 4.640 0.000 0.000 0.242 418 D C -0.817 175.381 176.300 -0.170 0.000 1.093 418 D CA 0.091 53.944 54.000 -0.244 0.000 0.845 418 D CB 1.750 42.470 40.800 -0.133 0.000 1.124 418 D HN 0.528 nan 8.370 nan 0.000 0.467 419 T N 2.841 117.205 114.554 -0.317 0.000 2.809 419 T HA 0.396 4.746 4.350 0.000 0.000 0.296 419 T C -0.548 173.941 174.700 -0.353 0.000 1.015 419 T CA -0.433 61.562 62.100 -0.175 0.000 0.954 419 T CB 0.069 68.871 68.868 -0.109 0.000 0.950 419 T HN 0.083 nan 8.240 nan 0.000 0.450 420 F N 2.238 122.189 119.950 0.003 0.000 2.520 420 F HA 0.561 5.088 4.527 0.000 0.000 0.322 420 F C 0.871 176.672 175.800 0.002 0.000 1.103 420 F CA -0.881 57.120 58.000 0.000 0.000 0.926 420 F CB 2.047 41.045 39.000 -0.003 0.000 1.154 420 F HN 0.402 nan 8.300 nan 0.000 0.453 421 T N -0.286 114.385 114.554 0.195 0.000 2.823 421 T HA 0.371 4.721 4.350 0.000 0.000 0.279 421 T C -0.291 174.457 174.700 0.079 0.000 0.998 421 T CA -0.884 61.277 62.100 0.102 0.000 0.994 421 T CB 1.267 70.174 68.868 0.065 0.000 0.960 421 T HN 0.604 nan 8.240 nan 0.000 0.448 422 N N 0.980 119.699 118.700 0.033 0.000 2.756 422 N HA -0.142 4.599 4.740 0.000 0.000 0.248 422 N C -0.244 175.261 175.510 -0.008 0.000 1.062 422 N CA 0.647 53.700 53.050 0.004 0.000 0.696 422 N CB -1.457 37.036 38.487 0.011 0.000 0.946 422 N HN 0.722 nan 8.380 nan 0.000 0.548 423 S N 0.335 116.020 115.700 -0.024 0.000 2.655 423 S HA 0.282 4.752 4.470 0.000 0.000 0.265 423 S C 0.578 175.133 174.600 -0.074 0.000 1.240 423 S CA -0.490 57.675 58.200 -0.059 0.000 0.986 423 S CB 2.054 65.204 63.200 -0.084 0.000 0.985 423 S HN 0.339 nan 8.310 nan 0.000 0.562 424 E N 0.886 121.040 120.200 -0.076 0.000 2.191 424 E HA 0.383 4.733 4.350 0.000 0.000 0.263 424 E C -1.361 175.202 176.600 -0.062 0.000 0.881 424 E CA -0.592 55.770 56.400 -0.064 0.000 0.757 424 E CB 1.095 30.767 29.700 -0.047 0.000 1.147 424 E HN 0.317 nan 8.360 nan 0.000 0.414 425 V N 6.496 126.377 119.914 -0.055 0.000 2.540 425 V HA -0.045 4.076 4.120 0.000 0.000 0.297 425 V C 1.179 177.263 176.094 -0.017 0.000 1.024 425 V CA 0.669 62.952 62.300 -0.029 0.000 1.105 425 V CB 0.697 32.522 31.823 0.003 0.000 0.938 425 V HN 0.831 nan 8.190 nan 0.000 0.482 426 L N 2.370 123.582 121.223 -0.018 0.000 2.500 426 L HA 0.428 4.768 4.340 0.000 0.000 0.219 426 L C 0.310 177.177 176.870 -0.005 0.000 1.057 426 L CA 0.475 55.305 54.840 -0.017 0.000 0.854 426 L CB 0.402 42.443 42.059 -0.030 0.000 1.078 426 L HN 0.685 nan 8.230 nan 0.000 0.480 427 D N -1.008 119.393 120.400 0.002 0.000 2.706 427 D HA 0.231 4.872 4.640 0.000 0.000 0.225 427 D C -1.580 174.732 176.300 0.020 0.000 1.241 427 D CA -0.403 53.603 54.000 0.009 0.000 0.784 427 D CB 1.467 42.270 40.800 0.005 0.000 1.521 427 D HN -0.215 nan 8.370 nan 0.000 0.461 428 N N 1.724 120.434 118.700 0.018 0.000 2.609 428 N HA 0.332 5.073 4.740 0.000 0.000 0.268 428 N C -1.326 174.187 175.510 0.004 0.000 1.106 428 N CA -0.272 52.786 53.050 0.014 0.000 0.823 428 N CB 1.150 39.644 38.487 0.012 0.000 1.263 428 N HN 0.258 nan 8.380 nan 0.000 0.533 429 S N 1.197 116.906 115.700 0.015 0.000 2.671 429 S HA 0.348 4.818 4.470 0.000 0.000 0.272 429 S C 0.131 174.735 174.600 0.007 0.000 1.174 429 S CA -0.720 57.487 58.200 0.012 0.000 1.004 429 S CB 0.738 63.953 63.200 0.024 0.000 1.077 429 S HN 0.522 nan 8.310 nan 0.000 0.553 430 L N 2.447 123.674 121.223 0.007 0.000 2.565 430 L HA 0.418 4.758 4.340 0.000 0.000 0.275 430 L C 1.087 177.974 176.870 0.027 0.000 1.137 430 L CA 0.930 55.772 54.840 0.003 0.000 0.915 430 L CB -1.193 40.867 42.059 0.001 0.000 1.232 430 L HN 0.937 nan 8.230 nan 0.000 0.473 431 G N 3.244 112.062 108.800 0.031 0.000 2.273 431 G HA2 -0.206 3.755 3.960 0.000 0.000 0.280 431 G HA3 -0.206 3.755 3.960 0.000 0.000 0.280 431 G C 0.161 175.176 174.900 0.192 0.000 1.047 431 G CA 0.507 45.672 45.100 0.108 0.000 0.869 431 G HN 1.373 nan 8.290 nan 0.000 0.502 432 S N -0.915 114.891 115.700 0.178 0.000 2.590 432 S HA 0.683 5.154 4.470 0.000 0.000 0.286 432 S C -0.411 174.285 174.600 0.160 0.000 1.147 432 S CA -0.482 57.836 58.200 0.196 0.000 0.963 432 S CB 0.829 64.093 63.200 0.106 0.000 1.124 432 S HN 0.579 nan 8.310 nan 0.000 0.458 433 M N 3.637 123.370 119.600 0.221 0.000 2.598 433 M HA 0.578 5.059 4.480 0.000 0.000 0.317 433 M C -0.196 176.153 176.300 0.082 0.000 1.179 433 M CA -0.703 54.680 55.300 0.138 0.000 0.936 433 M CB 2.344 35.048 32.600 0.173 0.000 1.713 433 M HN 0.635 nan 8.290 nan 0.000 0.460 434 R N 2.344 122.864 120.500 0.032 0.000 2.409 434 R HA 0.733 5.074 4.340 0.000 0.000 0.313 434 R C -1.848 174.435 176.300 -0.029 0.000 0.953 434 R CA -0.263 55.829 56.100 -0.015 0.000 0.849 434 R CB 1.093 31.381 30.300 -0.020 0.000 1.171 434 R HN 0.743 nan 8.270 nan 0.000 0.458 435 I N 3.197 123.733 120.570 -0.057 0.000 2.608 435 I HA 0.347 4.518 4.170 0.000 0.000 0.295 435 I C -0.605 175.438 176.117 -0.122 0.000 1.049 435 I CA -0.967 60.288 61.300 -0.075 0.000 1.063 435 I CB 2.356 40.318 38.000 -0.063 0.000 1.248 435 I HN 0.421 nan 8.210 nan 0.000 0.424 436 K N 5.362 125.691 120.400 -0.117 0.000 2.235 436 K HA 0.401 4.721 4.320 0.000 0.000 0.266 436 K C -0.875 175.624 176.600 -0.168 0.000 0.980 436 K CA -0.596 55.608 56.287 -0.139 0.000 0.849 436 K CB 0.929 33.372 32.500 -0.096 0.000 1.098 436 K HN 0.528 nan 8.250 nan 0.000 0.445 437 N N 1.554 120.102 118.700 -0.255 0.000 2.495 437 N HA 0.026 4.766 4.740 0.000 0.000 0.280 437 N C 0.913 176.331 175.510 -0.154 0.000 1.168 437 N CA -0.097 52.758 53.050 -0.325 0.000 0.978 437 N CB 1.562 39.531 38.487 -0.862 0.000 1.191 437 N HN 0.707 nan 8.380 nan 0.000 0.497 438 T N -2.638 111.890 114.554 -0.043 0.000 2.918 438 T HA -0.197 4.153 4.350 0.000 0.000 0.271 438 T C 0.768 175.492 174.700 0.040 0.000 1.104 438 T CA 1.247 63.362 62.100 0.024 0.000 1.114 438 T CB -0.211 68.702 68.868 0.075 0.000 0.855 438 T HN 0.620 nan 8.240 nan 0.000 0.518 439 D N 0.249 120.682 120.400 0.055 0.000 2.349 439 D HA 0.263 4.903 4.640 0.000 0.000 0.214 439 D C 1.609 177.930 176.300 0.035 0.000 1.063 439 D CA 0.496 54.545 54.000 0.082 0.000 0.847 439 D CB -0.418 40.492 40.800 0.184 0.000 0.933 439 D HN 0.570 nan 8.370 nan 0.000 0.513 440 G N 0.377 109.165 108.800 -0.020 0.000 2.195 440 G HA2 -0.257 3.704 3.960 0.000 0.000 0.224 440 G HA3 -0.257 3.704 3.960 0.000 0.000 0.224 440 G C 0.415 175.271 174.900 -0.073 0.000 0.990 440 G CA 0.242 45.321 45.100 -0.036 0.000 0.639 440 G HN 0.748 nan 8.290 nan 0.000 0.514 441 S N -0.068 115.571 115.700 -0.101 0.000 2.614 441 S HA 0.751 5.221 4.470 0.000 0.000 0.265 441 S C 0.182 174.617 174.600 -0.275 0.000 1.303 441 S CA -0.431 57.653 58.200 -0.193 0.000 1.000 441 S CB 1.883 64.971 63.200 -0.186 0.000 0.935 441 S HN 0.574 nan 8.310 nan 0.000 0.551 442 I N 1.286 121.649 120.570 -0.345 0.000 2.474 442 I HA 0.336 4.506 4.170 0.000 0.000 0.294 442 I C -0.322 175.589 176.117 -0.344 0.000 1.005 442 I CA -0.499 60.624 61.300 -0.295 0.000 1.113 442 I CB 2.202 40.063 38.000 -0.232 0.000 1.289 442 I HN 0.599 nan 8.210 nan 0.000 0.436 443 S N 6.506 122.064 115.700 -0.237 0.000 2.454 443 S HA 0.577 5.047 4.470 0.000 0.000 0.306 443 S C -0.440 174.066 174.600 -0.156 0.000 1.100 443 S CA -0.608 57.481 58.200 -0.185 0.000 1.087 443 S CB 1.322 64.467 63.200 -0.092 0.000 1.019 443 S HN 0.351 nan 8.310 nan 0.000 0.480 444 L N 4.434 125.543 121.223 -0.190 0.000 2.264 444 L HA 0.532 4.873 4.340 0.000 0.000 0.287 444 L C -0.768 176.095 176.870 -0.011 0.000 1.039 444 L CA -0.241 54.550 54.840 -0.083 0.000 0.829 444 L CB 0.457 42.474 42.059 -0.070 0.000 1.211 444 L HN 0.490 nan 8.230 nan 0.000 0.427 445 I N 5.074 125.659 120.570 0.025 0.000 2.433 445 I HA 0.422 4.592 4.170 0.000 0.000 0.292 445 I C 0.036 176.115 176.117 -0.063 0.000 1.001 445 I CA -0.763 60.522 61.300 -0.026 0.000 1.119 445 I CB 2.030 40.044 38.000 0.025 0.000 1.289 445 I HN 0.507 nan 8.210 nan 0.000 0.438 446 I N 1.885 122.323 120.570 -0.220 0.000 2.498 446 I HA 0.539 4.709 4.170 0.000 0.000 0.301 446 I C -1.338 174.480 176.117 -0.499 0.000 0.984 446 I CA -0.276 60.918 61.300 -0.177 0.000 1.204 446 I CB 1.487 39.436 38.000 -0.085 0.000 1.362 446 I HN 0.299 nan 8.210 nan 0.000 0.471 447 F N 5.118 125.042 119.950 -0.044 0.000 2.564 447 F HA 0.431 4.958 4.527 0.001 0.000 0.361 447 F C -1.589 174.201 175.800 -0.016 0.000 1.161 447 F CA -1.505 56.451 58.000 -0.073 0.000 1.198 447 F CB 1.007 39.898 39.000 -0.181 0.000 1.424 447 F HN 0.438 nan 8.300 nan 0.000 0.517 448 P HA -0.088 nan 4.420 nan 0.000 0.223 448 P C 0.682 178.068 177.300 0.143 0.000 1.151 448 P CA 0.614 63.771 63.100 0.095 0.000 0.787 448 P CB 0.493 32.239 31.700 0.078 0.000 0.788 449 S N 1.422 117.251 115.700 0.216 0.000 2.545 449 S HA 0.259 4.730 4.470 0.000 0.000 0.275 449 S C -1.311 173.379 174.600 0.150 0.000 1.299 449 S CA -1.548 56.803 58.200 0.251 0.000 1.048 449 S CB 0.662 64.111 63.200 0.415 0.000 0.938 449 S HN -0.023 nan 8.310 nan 0.000 0.496 450 P HA 0.023 nan 4.420 nan 0.000 0.236 450 P C 0.029 177.142 177.300 -0.312 0.000 1.177 450 P CA 0.778 63.753 63.100 -0.209 0.000 0.773 450 P CB -0.085 31.406 31.700 -0.348 0.000 0.878 451 Y N -2.192 118.204 120.300 0.159 0.000 2.457 451 Y HA 0.197 4.747 4.550 0.000 0.000 0.263 451 Y C 0.644 176.706 175.900 0.270 0.000 1.164 451 Y CA -0.202 58.002 58.100 0.174 0.000 1.274 451 Y CB 0.003 38.561 38.460 0.163 0.000 1.097 451 Y HN -0.124 nan 8.280 nan 0.000 0.523 452 Y N 0.281 120.715 120.300 0.224 0.000 2.484 452 Y HA 0.567 5.117 4.550 0.000 0.000 0.348 452 Y C -1.177 174.826 175.900 0.172 0.000 1.103 452 Y CA -1.791 56.435 58.100 0.210 0.000 1.317 452 Y CB 0.792 39.432 38.460 0.300 0.000 1.096 452 Y HN -0.249 nan 8.280 nan 0.000 0.568 453 S N 7.543 123.241 115.700 -0.004 0.000 2.733 453 S HA 0.581 5.052 4.470 0.000 0.000 0.307 453 S C -2.628 171.807 174.600 -0.275 0.000 1.127 453 S CA -1.215 56.855 58.200 -0.216 0.000 1.097 453 S CB 0.779 63.919 63.200 -0.101 0.000 1.003 453 S HN 0.481 nan 8.310 nan 0.000 0.477 454 P HA 0.240 nan 4.420 nan 0.000 0.268 454 P C -0.088 177.011 177.300 -0.334 0.000 1.205 454 P CA -0.247 62.638 63.100 -0.358 0.000 0.771 454 P CB 0.648 32.154 31.700 -0.324 0.000 0.858 455 A N 2.112 124.639 122.820 -0.489 0.000 2.308 455 A HA 0.202 4.522 4.320 0.000 0.000 0.217 455 A C 0.313 177.697 177.584 -0.333 0.000 1.216 455 A CA -0.245 51.564 52.037 -0.380 0.000 0.864 455 A CB -0.839 17.970 19.000 -0.318 0.000 0.902 455 A HN 0.467 nan 8.150 nan 0.000 0.499 456 F N 1.568 121.480 119.950 -0.063 0.000 2.595 456 F HA 0.328 4.855 4.527 0.000 0.000 0.359 456 F C 1.415 177.190 175.800 -0.042 0.000 1.147 456 F CA 0.786 58.761 58.000 -0.042 0.000 1.341 456 F CB 0.345 39.323 39.000 -0.036 0.000 1.104 456 F HN 0.154 nan 8.300 nan 0.000 0.603 457 T N -0.953 113.696 114.554 0.158 0.000 2.927 457 T HA 0.357 4.707 4.350 0.000 0.000 0.286 457 T C -0.495 174.246 174.700 0.069 0.000 1.040 457 T CA -1.433 60.712 62.100 0.075 0.000 1.010 457 T CB 1.342 70.234 68.868 0.039 0.000 1.177 457 T HN 0.616 nan 8.240 nan 0.000 0.546 458 K N 0.161 120.584 120.400 0.038 0.000 2.477 458 K HA 0.242 4.563 4.320 0.000 0.000 0.275 458 K C 1.411 178.024 176.600 0.021 0.000 1.054 458 K CA 1.531 57.832 56.287 0.023 0.000 1.135 458 K CB -0.865 31.642 32.500 0.013 0.000 0.854 458 K HN 1.137 nan 8.250 nan 0.000 0.484 459 G N 2.867 111.674 108.800 0.012 0.000 2.258 459 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 459 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 459 G C -0.138 174.766 174.900 0.008 0.000 1.006 459 G CA 0.097 45.201 45.100 0.006 0.000 0.620 459 G HN 0.676 nan 8.290 nan 0.000 0.511 460 E N 0.845 121.060 120.200 0.025 0.000 2.408 460 E HA 0.408 4.758 4.350 0.000 0.000 0.259 460 E C -0.013 176.560 176.600 -0.044 0.000 1.110 460 E CA -0.073 56.343 56.400 0.026 0.000 0.929 460 E CB 0.397 30.164 29.700 0.112 0.000 0.971 460 E HN -0.018 nan 8.360 nan 0.000 0.438 461 K N 1.346 121.710 120.400 -0.061 0.000 2.172 461 K HA 0.339 4.659 4.320 0.000 0.000 0.276 461 K C -0.540 175.930 176.600 -0.217 0.000 1.013 461 K CA -0.522 55.705 56.287 -0.100 0.000 0.913 461 K CB 1.240 33.709 32.500 -0.051 0.000 1.055 461 K HN 0.384 nan 8.250 nan 0.000 0.461 462 V N -1.391 118.381 119.914 -0.236 0.000 3.130 462 V HA 0.619 4.740 4.120 0.000 0.000 0.310 462 V C -0.786 175.227 176.094 -0.136 0.000 1.158 462 V CA -1.078 61.023 62.300 -0.332 0.000 1.029 462 V CB 2.532 34.052 31.823 -0.505 0.000 1.057 462 V HN 0.462 nan 8.190 nan 0.000 0.436 463 D N 2.018 122.366 120.400 -0.087 0.000 2.192 463 D HA 0.686 5.326 4.640 0.000 0.000 0.246 463 D C -0.701 175.634 176.300 0.059 0.000 1.042 463 D CA -0.058 53.948 54.000 0.010 0.000 0.847 463 D CB 2.009 42.820 40.800 0.019 0.000 1.186 463 D HN 0.625 nan 8.370 nan 0.000 0.461 464 L N 2.298 123.593 121.223 0.120 0.000 2.322 464 L HA 0.471 4.811 4.340 0.000 0.000 0.281 464 L C -0.464 176.504 176.870 0.162 0.000 1.014 464 L CA -0.749 54.188 54.840 0.163 0.000 0.815 464 L CB 1.172 43.365 42.059 0.223 0.000 1.247 464 L HN 0.185 nan 8.230 nan 0.000 0.421 465 N N 1.092 119.898 118.700 0.177 0.000 2.707 465 N HA 0.324 5.064 4.740 0.000 0.000 0.249 465 N C -0.691 175.053 175.510 0.389 0.000 1.299 465 N CA -0.228 52.969 53.050 0.246 0.000 0.769 465 N CB 1.844 40.427 38.487 0.160 0.000 1.236 465 N HN 0.540 nan 8.380 nan 0.000 0.524 466 T N -0.622 114.113 114.554 0.301 0.000 2.716 466 T HA 0.541 4.892 4.350 0.000 0.000 0.286 466 T C -1.545 173.173 174.700 0.030 0.000 1.052 466 T CA -0.493 61.775 62.100 0.280 0.000 1.024 466 T CB 1.240 70.209 68.868 0.168 0.000 1.349 466 T HN 0.056 nan 8.240 nan 0.000 0.525 467 K N 1.439 121.845 120.400 0.009 0.000 2.427 467 K HA 0.485 4.805 4.320 0.000 0.000 0.252 467 K C -0.660 175.888 176.600 -0.086 0.000 0.931 467 K CA -0.825 55.351 56.287 -0.185 0.000 0.793 467 K CB 1.973 34.304 32.500 -0.281 0.000 1.211 467 K HN 0.526 nan 8.250 nan 0.000 0.426 468 R N 0.528 120.945 120.500 -0.139 0.000 2.539 468 R HA 0.081 4.421 4.340 0.000 0.000 0.275 468 R C 1.154 177.508 176.300 0.090 0.000 1.077 468 R CA -0.032 56.061 56.100 -0.013 0.000 1.097 468 R CB 0.389 30.676 30.300 -0.020 0.000 1.018 468 R HN 0.717 nan 8.270 nan 0.000 0.483 469 T N -1.391 113.257 114.554 0.156 0.000 3.022 469 T HA 0.113 4.463 4.350 0.000 0.000 0.250 469 T C 0.194 174.969 174.700 0.125 0.000 1.060 469 T CA 0.006 62.225 62.100 0.199 0.000 1.013 469 T CB 0.126 69.059 68.868 0.108 0.000 0.982 469 T HN 0.633 nan 8.240 nan 0.000 0.508 470 K N -0.173 120.286 120.400 0.099 0.000 2.571 470 K HA 0.500 4.820 4.320 0.000 0.000 0.289 470 K C -1.388 175.270 176.600 0.096 0.000 1.028 470 K CA -1.278 55.033 56.287 0.040 0.000 0.895 470 K CB 1.329 33.765 32.500 -0.107 0.000 1.534 470 K HN -0.138 nan 8.250 nan 0.000 0.421 471 K N 1.348 121.792 120.400 0.073 0.000 2.451 471 K HA 0.095 4.415 4.320 0.000 0.000 0.280 471 K C -0.544 176.184 176.600 0.212 0.000 1.020 471 K CA 0.115 56.473 56.287 0.119 0.000 1.008 471 K CB 0.514 33.070 32.500 0.093 0.000 0.917 471 K HN 0.554 nan 8.250 nan 0.000 0.478 472 S N 2.874 118.679 115.700 0.175 0.000 2.560 472 S HA 0.023 4.494 4.470 0.000 0.000 0.284 472 S C -0.201 174.478 174.600 0.130 0.000 1.327 472 S CA -0.346 57.879 58.200 0.042 0.000 1.055 472 S CB 1.096 64.106 63.200 -0.316 0.000 0.868 472 S HN 0.515 nan 8.310 nan 0.000 0.506 473 Q N 0.447 120.309 119.800 0.103 0.000 2.458 473 Q HA 0.429 4.769 4.340 0.000 0.000 0.282 473 Q C -0.947 175.133 176.000 0.134 0.000 1.106 473 Q CA -0.661 55.278 55.803 0.226 0.000 0.814 473 Q CB 1.399 30.301 28.738 0.274 0.000 1.425 473 Q HN 0.677 nan 8.270 nan 0.000 0.437 474 H N -0.091 119.109 119.070 0.217 0.000 2.479 474 H HA 0.378 4.934 4.556 0.000 0.000 0.335 474 H C -0.340 175.041 175.328 0.089 0.000 1.142 474 H CA -0.193 55.951 56.048 0.161 0.000 1.234 474 H CB 1.640 31.469 29.762 0.112 0.000 1.503 474 H HN 0.767 nan 8.280 nan 0.000 0.510 475 T N -1.249 113.393 114.554 0.146 0.000 2.862 475 T HA 0.056 4.406 4.350 0.000 0.000 0.276 475 T C 1.582 176.344 174.700 0.103 0.000 0.974 475 T CA -0.290 61.867 62.100 0.095 0.000 0.966 475 T CB 0.799 69.696 68.868 0.047 0.000 1.072 475 T HN 0.593 nan 8.240 nan 0.000 0.538 476 S N -0.289 115.451 115.700 0.067 0.000 2.440 476 S HA -0.151 4.319 4.470 0.000 0.000 0.238 476 S C 1.245 175.871 174.600 0.044 0.000 1.010 476 S CA 1.093 59.324 58.200 0.050 0.000 0.972 476 S CB -0.735 62.485 63.200 0.034 0.000 0.774 476 S HN 0.834 nan 8.310 nan 0.000 0.501 477 E N 0.723 120.951 120.200 0.047 0.000 2.479 477 E HA 0.383 4.733 4.350 0.000 0.000 0.193 477 E C 1.147 177.781 176.600 0.058 0.000 1.049 477 E CA 0.264 56.687 56.400 0.038 0.000 0.870 477 E CB 0.066 29.782 29.700 0.025 0.000 0.944 477 E HN 0.623 nan 8.360 nan 0.000 0.492 478 G N 1.168 110.034 108.800 0.110 0.000 2.131 478 G HA2 -0.236 3.724 3.960 0.000 0.000 0.223 478 G HA3 -0.236 3.724 3.960 0.000 0.000 0.223 478 G C 0.197 175.218 174.900 0.201 0.000 0.990 478 G CA 0.118 45.333 45.100 0.192 0.000 0.671 478 G HN 0.215 nan 8.290 nan 0.000 0.521 479 T N 0.757 115.371 114.554 0.101 0.000 2.806 479 T HA 0.456 4.807 4.350 0.000 0.000 0.290 479 T C -0.450 174.197 174.700 -0.089 0.000 0.966 479 T CA -0.226 61.876 62.100 0.003 0.000 1.060 479 T CB 1.583 70.427 68.868 -0.040 0.000 0.927 479 T HN 0.248 nan 8.240 nan 0.000 0.485 480 Y N 4.490 124.551 120.300 -0.399 0.000 2.365 480 Y HA 0.365 4.915 4.550 0.000 0.000 0.340 480 Y C -0.416 175.127 175.900 -0.597 0.000 1.016 480 Y CA -1.746 55.962 58.100 -0.654 0.000 1.196 480 Y CB 0.145 38.269 38.460 -0.561 0.000 1.167 480 Y HN 0.380 nan 8.280 nan 0.000 0.509 481 I N 6.556 126.721 120.570 -0.675 0.000 2.377 481 I HA 0.238 4.408 4.170 0.000 0.000 0.293 481 I C -0.072 175.401 176.117 -1.073 0.000 0.987 481 I CA -0.817 60.002 61.300 -0.802 0.000 1.185 481 I CB 1.091 38.692 38.000 -0.664 0.000 1.341 481 I HN 0.531 nan 8.210 nan 0.000 0.455 482 H N 5.703 124.321 119.070 -0.752 0.000 2.499 482 H HA 0.496 5.052 4.556 0.000 0.000 0.340 482 H C -1.155 173.760 175.328 -0.688 0.000 1.148 482 H CA -0.593 55.102 56.048 -0.589 0.000 1.215 482 H CB 1.709 31.271 29.762 -0.333 0.000 1.529 482 H HN 0.283 nan 8.280 nan 0.000 0.510 483 F N 1.737 121.689 119.950 0.003 0.000 2.430 483 F HA 0.319 4.846 4.527 0.000 0.000 0.362 483 F C 0.364 176.152 175.800 -0.021 0.000 1.103 483 F CA -0.594 57.393 58.000 -0.022 0.000 1.045 483 F CB 1.154 40.137 39.000 -0.028 0.000 1.276 483 F HN 0.303 nan 8.300 nan 0.000 0.444 484 Q N 2.487 122.341 119.800 0.091 0.000 2.418 484 Q HA 0.759 5.099 4.340 0.000 0.000 0.276 484 Q C -1.284 174.679 176.000 -0.062 0.000 1.081 484 Q CA -1.282 54.536 55.803 0.024 0.000 0.864 484 Q CB 3.479 32.222 28.738 0.008 0.000 1.384 484 Q HN 0.676 nan 8.270 nan 0.000 0.467 485 I N 0.052 120.556 120.570 -0.109 0.000 2.533 485 I HA 0.475 4.645 4.170 0.000 0.000 0.290 485 I C -0.431 175.524 176.117 -0.270 0.000 1.056 485 I CA 0.090 61.221 61.300 -0.281 0.000 1.057 485 I CB 1.591 39.349 38.000 -0.404 0.000 1.240 485 I HN 0.791 nan 8.210 nan 0.000 0.423 486 S N 4.568 119.949 115.700 -0.531 0.000 3.307 486 S HA -0.135 4.335 4.470 0.000 0.000 0.634 486 S C 0.815 175.473 174.600 0.096 0.000 2.711 486 S CA 1.429 59.454 58.200 -0.290 0.000 2.940 486 S CB -1.428 61.911 63.200 0.231 0.000 0.331 486 S HN 2.682 nan 8.310 nan 0.000 1.766 487 G N -0.916 108.114 108.800 0.385 0.000 2.198 487 G HA2 -0.128 3.832 3.960 0.000 0.000 0.257 487 G HA3 -0.128 3.832 3.960 0.000 0.000 0.257 487 G C -0.062 175.035 174.900 0.329 0.000 1.042 487 G CA 0.308 45.602 45.100 0.324 0.000 0.791 487 G HN 1.487 nan 8.290 nan 0.000 0.502 488 V N 1.261 121.474 119.914 0.498 0.000 2.384 488 V HA 0.823 4.944 4.120 0.000 0.000 0.287 488 V C 0.691 176.991 176.094 0.344 0.000 1.020 488 V CA 0.316 62.834 62.300 0.365 0.000 0.850 488 V CB 1.556 33.626 31.823 0.412 0.000 0.987 488 V HN 0.841 nan 8.190 nan 0.000 0.436 489 T N 1.303 115.957 114.554 0.167 0.000 2.742 489 T HA 0.557 4.907 4.350 0.000 0.000 0.282 489 T C -0.293 174.437 174.700 0.049 0.000 1.025 489 T CA -0.990 61.221 62.100 0.185 0.000 1.020 489 T CB 1.621 70.549 68.868 0.101 0.000 1.317 489 T HN 0.620 nan 8.240 nan 0.000 0.538 490 N N -0.558 118.238 118.700 0.159 0.000 2.408 490 N HA 0.272 5.012 4.740 0.000 0.000 0.260 490 N C 0.842 176.365 175.510 0.021 0.000 1.242 490 N CA -0.081 53.023 53.050 0.091 0.000 0.959 490 N CB 0.061 38.681 38.487 0.221 0.000 1.201 490 N HN 0.865 nan 8.380 nan 0.000 0.511 491 T N -4.432 110.126 114.554 0.007 0.000 3.188 491 T HA 0.062 4.412 4.350 0.000 0.000 0.250 491 T C 0.289 175.002 174.700 0.021 0.000 1.077 491 T CA -0.419 61.684 62.100 0.005 0.000 0.967 491 T CB -0.760 68.103 68.868 -0.008 0.000 1.006 491 T HN 0.704 nan 8.240 nan 0.000 0.552 492 E N 1.940 122.160 120.200 0.032 0.000 2.376 492 E HA 0.166 4.516 4.350 0.000 0.000 0.266 492 E C -0.240 176.374 176.600 0.023 0.000 1.009 492 E CA -0.371 56.046 56.400 0.028 0.000 0.902 492 E CB 0.442 30.162 29.700 0.032 0.000 0.972 492 E HN 0.079 nan 8.360 nan 0.000 0.439 493 K N 3.475 123.887 120.400 0.021 0.000 2.139 493 K HA 0.451 4.771 4.320 0.000 0.000 0.243 493 K C -0.269 176.342 176.600 0.018 0.000 0.983 493 K CA -0.770 55.530 56.287 0.021 0.000 0.890 493 K CB 1.048 33.561 32.500 0.021 0.000 1.090 493 K HN 0.541 nan 8.250 nan 0.000 0.445 494 L N 2.113 123.347 121.223 0.019 0.000 2.334 494 L HA 0.267 4.607 4.340 0.000 0.000 0.275 494 L C -1.240 175.637 176.870 0.011 0.000 1.036 494 L CA -1.880 52.968 54.840 0.014 0.000 0.807 494 L CB 1.052 43.120 42.059 0.016 0.000 1.231 494 L HN 0.387 nan 8.230 nan 0.000 0.438 495 P HA -0.123 nan 4.420 nan 0.000 0.216 495 P C 0.070 177.373 177.300 0.005 0.000 1.157 495 P CA 1.222 64.325 63.100 0.005 0.000 0.880 495 P CB 0.064 31.766 31.700 0.003 0.000 0.791 496 T N -6.429 108.127 114.554 0.003 0.000 2.883 496 T HA 0.568 4.918 4.350 0.000 0.000 0.296 496 T C -3.032 171.668 174.700 0.001 0.000 1.117 496 T CA -2.296 59.804 62.100 0.001 0.000 1.006 496 T CB 1.787 70.653 68.868 -0.004 0.000 1.191 496 T HN -0.237 nan 8.240 nan 0.000 0.508 497 P HA 0.464 nan 4.420 nan 0.000 0.274 497 P C -0.521 176.770 177.300 -0.014 0.000 1.237 497 P CA -0.640 62.458 63.100 -0.003 0.000 0.793 497 P CB 0.527 32.215 31.700 -0.021 0.000 0.977 498 I N -2.771 117.793 120.570 -0.009 0.000 2.603 498 I HA 0.529 4.699 4.170 0.000 0.000 0.300 498 I C -0.386 175.691 176.117 -0.066 0.000 1.017 498 I CA -1.137 60.141 61.300 -0.036 0.000 1.098 498 I CB 2.384 40.364 38.000 -0.034 0.000 1.279 498 I HN 0.135 nan 8.210 nan 0.000 0.437 499 E N 5.197 125.328 120.200 -0.116 0.000 2.055 499 E HA 0.418 4.768 4.350 0.000 0.000 0.274 499 E C -1.111 175.313 176.600 -0.294 0.000 0.949 499 E CA -0.642 55.657 56.400 -0.169 0.000 0.775 499 E CB 1.490 31.115 29.700 -0.124 0.000 1.097 499 E HN 0.526 nan 8.360 nan 0.000 0.404 500 L N 6.622 127.709 121.223 -0.225 0.000 2.418 500 L HA 0.187 4.527 4.340 0.000 0.000 0.274 500 L C -1.834 174.751 176.870 -0.475 0.000 1.135 500 L CA -1.711 52.981 54.840 -0.247 0.000 0.870 500 L CB 0.135 42.157 42.059 -0.062 0.000 1.154 500 L HN 0.314 nan 8.230 nan 0.000 0.462 501 P HA 0.055 nan 4.420 nan 0.000 0.273 501 P C -0.675 176.564 177.300 -0.101 0.000 1.428 501 P CA -0.404 62.222 63.100 -0.790 0.000 0.995 501 P CB 0.863 32.172 31.700 -0.653 0.000 1.286 502 L N 4.206 125.539 121.223 0.183 0.000 2.261 502 L HA 0.322 4.662 4.340 0.000 0.000 0.289 502 L C 0.249 177.276 176.870 0.263 0.000 1.059 502 L CA -0.053 54.917 54.840 0.216 0.000 0.816 502 L CB 0.337 42.530 42.059 0.223 0.000 1.191 502 L HN 0.104 nan 8.230 nan 0.000 0.431 503 K N 4.804 125.300 120.400 0.160 0.000 2.253 503 K HA 0.448 4.768 4.320 0.000 0.000 0.277 503 K C -1.478 175.133 176.600 0.018 0.000 1.053 503 K CA -0.412 55.941 56.287 0.111 0.000 0.892 503 K CB 1.075 33.633 32.500 0.096 0.000 1.102 503 K HN 0.483 nan 8.250 nan 0.000 0.469 504 V N 4.591 124.477 119.914 -0.046 0.000 2.555 504 V HA 0.404 4.524 4.120 0.000 0.000 0.302 504 V C -0.220 175.771 176.094 -0.173 0.000 1.038 504 V CA -0.914 61.269 62.300 -0.194 0.000 0.887 504 V CB 1.824 33.348 31.823 -0.498 0.000 0.991 504 V HN 0.610 nan 8.190 nan 0.000 0.434 505 K N 2.785 123.076 120.400 -0.180 0.000 2.292 505 K HA 0.747 5.067 4.320 0.000 0.000 0.257 505 K C -1.518 174.976 176.600 -0.176 0.000 0.940 505 K CA -0.629 55.580 56.287 -0.129 0.000 0.811 505 K CB 2.372 34.818 32.500 -0.089 0.000 1.120 505 K HN 0.474 nan 8.250 nan 0.000 0.428 506 V N 4.670 124.505 119.914 -0.133 0.000 2.378 506 V HA 0.187 4.307 4.120 0.000 0.000 0.288 506 V C -0.233 175.813 176.094 -0.081 0.000 1.016 506 V CA -0.762 61.425 62.300 -0.189 0.000 0.840 506 V CB 1.010 32.753 31.823 -0.133 0.000 0.994 506 V HN 0.882 nan 8.190 nan 0.000 0.431 507 H N 3.759 122.811 119.070 -0.031 0.000 2.672 507 H HA -0.214 4.343 4.556 0.001 0.000 0.325 507 H C 1.540 176.863 175.328 -0.009 0.000 1.158 507 H CA 1.172 57.212 56.048 -0.013 0.000 1.134 507 H CB -1.124 28.635 29.762 -0.005 0.000 1.553 507 H HN 1.381 nan 8.280 nan 0.000 0.419 508 G N -0.358 108.479 108.800 0.062 0.000 2.257 508 G HA2 -0.371 3.590 3.960 0.000 0.000 0.267 508 G HA3 -0.371 3.590 3.960 0.000 0.000 0.267 508 G C 0.482 175.399 174.900 0.030 0.000 0.984 508 G CA 1.001 46.127 45.100 0.043 0.000 0.626 508 G HN 0.537 nan 8.290 nan 0.000 0.540 509 K N 1.215 121.633 120.400 0.031 0.000 2.156 509 K HA 0.383 4.703 4.320 0.000 0.000 0.271 509 K C -0.343 176.258 176.600 0.002 0.000 0.995 509 K CA -0.765 55.535 56.287 0.021 0.000 0.890 509 K CB 0.812 33.332 32.500 0.033 0.000 1.073 509 K HN 0.111 nan 8.250 nan 0.000 0.454 510 D N 1.270 121.674 120.400 0.005 0.000 2.455 510 D HA -0.063 4.577 4.640 0.000 0.000 0.241 510 D C -0.139 176.163 176.300 0.003 0.000 1.138 510 D CA 0.498 54.498 54.000 -0.000 0.000 0.877 510 D CB 1.172 41.979 40.800 0.012 0.000 1.187 510 D HN 0.319 nan 8.370 nan 0.000 0.451 511 S N 2.705 118.402 115.700 -0.005 0.000 2.545 511 S HA 0.241 4.711 4.470 0.000 0.000 0.275 511 S C -1.475 173.147 174.600 0.037 0.000 1.299 511 S CA -1.285 56.935 58.200 0.034 0.000 1.048 511 S CB 1.255 64.500 63.200 0.075 0.000 0.938 511 S HN 0.187 nan 8.310 nan 0.000 0.496 512 P HA 0.072 nan 4.420 nan 0.000 0.215 512 P C -0.264 177.029 177.300 -0.011 0.000 1.157 512 P CA 0.544 63.646 63.100 0.003 0.000 0.856 512 P CB -0.281 31.417 31.700 -0.004 0.000 0.786 513 L N -0.521 120.707 121.223 0.009 0.000 2.601 513 L HA 0.082 4.422 4.340 0.000 0.000 0.277 513 L C 0.363 177.232 176.870 -0.003 0.000 1.219 513 L CA 0.263 55.094 54.840 -0.015 0.000 0.915 513 L CB -0.747 41.287 42.059 -0.042 0.000 1.160 513 L HN -0.207 nan 8.230 nan 0.000 0.494 514 K N 2.867 123.205 120.400 -0.104 0.000 2.358 514 K HA 0.433 4.753 4.320 0.000 0.000 0.260 514 K C -1.347 175.166 176.600 -0.145 0.000 0.956 514 K CA -0.490 55.673 56.287 -0.206 0.000 0.834 514 K CB 1.297 33.465 32.500 -0.554 0.000 1.102 514 K HN 0.425 nan 8.250 nan 0.000 0.431 515 Y N 3.364 123.586 120.300 -0.130 0.000 2.326 515 Y HA 0.424 4.974 4.550 0.001 0.000 0.331 515 Y C -1.629 174.396 175.900 0.208 0.000 0.962 515 Y CA -0.972 57.122 58.100 -0.010 0.000 1.167 515 Y CB 0.860 39.347 38.460 0.047 0.000 1.148 515 Y HN 0.542 nan 8.280 nan 0.000 0.463 516 W N 8.754 129.776 121.300 -0.463 0.000 2.363 516 W HA 0.420 5.081 4.660 0.000 0.000 0.314 516 W C -2.530 173.612 176.519 -0.629 0.000 0.994 516 W CA -3.286 53.811 57.345 -0.412 0.000 1.449 516 W CB 0.699 30.034 29.460 -0.209 0.000 1.248 516 W HN 0.525 nan 8.180 nan 0.000 0.409 517 P HA -0.061 nan 4.420 nan 0.000 0.261 517 P C 0.035 177.049 177.300 -0.477 0.000 1.183 517 P CA 0.491 63.286 63.100 -0.508 0.000 0.761 517 P CB 0.776 32.397 31.700 -0.131 0.000 0.785 518 K N 3.928 123.945 120.400 -0.637 0.000 2.316 518 K HA 0.385 4.706 4.320 0.000 0.000 0.267 518 K C -0.996 175.143 176.600 -0.770 0.000 1.025 518 K CA -0.467 55.514 56.287 -0.509 0.000 0.896 518 K CB 0.340 32.666 32.500 -0.291 0.000 1.124 518 K HN 0.306 nan 8.250 nan 0.000 0.451 519 F N 1.415 121.328 119.950 -0.061 0.000 2.522 519 F HA 0.191 4.718 4.527 0.000 0.000 0.324 519 F C 1.182 176.957 175.800 -0.042 0.000 1.077 519 F CA -0.870 57.100 58.000 -0.050 0.000 0.944 519 F CB 1.462 40.424 39.000 -0.063 0.000 1.175 519 F HN 0.502 nan 8.300 nan 0.000 0.468 520 D N 0.070 120.580 120.400 0.184 0.000 2.503 520 D HA 0.067 4.707 4.640 0.000 0.000 0.218 520 D C -0.223 176.124 176.300 0.078 0.000 1.183 520 D CA -0.010 54.045 54.000 0.091 0.000 0.827 520 D CB 0.175 41.004 40.800 0.049 0.000 1.034 520 D HN 0.375 nan 8.370 nan 0.000 0.510 521 K N 0.783 121.239 120.400 0.093 0.000 2.130 521 K HA 0.185 4.505 4.320 0.000 0.000 0.268 521 K C 0.913 177.516 176.600 0.006 0.000 0.983 521 K CA -0.529 55.779 56.287 0.036 0.000 0.893 521 K CB 2.476 34.982 32.500 0.010 0.000 1.066 521 K HN -0.219 nan 8.250 nan 0.000 0.450 522 K N 2.200 122.601 120.400 0.001 0.000 2.057 522 K HA -0.181 4.139 4.320 0.000 0.000 0.206 522 K C 0.193 176.770 176.600 -0.039 0.000 1.050 522 K CA 1.483 57.764 56.287 -0.010 0.000 0.935 522 K CB 0.218 32.719 32.500 0.002 0.000 0.715 522 K HN 0.606 nan 8.250 nan 0.000 0.439 523 Q N -0.120 119.654 119.800 -0.043 0.000 2.394 523 Q HA 0.571 4.911 4.340 0.000 0.000 0.273 523 Q C -1.264 174.661 176.000 -0.124 0.000 1.089 523 Q CA -0.958 54.800 55.803 -0.075 0.000 0.812 523 Q CB 1.956 30.672 28.738 -0.036 0.000 1.353 523 Q HN 0.077 nan 8.270 nan 0.000 0.438 524 L N 1.457 122.563 121.223 -0.195 0.000 2.431 524 L HA 0.783 5.123 4.340 0.000 0.000 0.266 524 L C -0.546 176.166 176.870 -0.262 0.000 0.978 524 L CA -1.289 53.394 54.840 -0.262 0.000 0.822 524 L CB 2.281 44.071 42.059 -0.448 0.000 1.310 524 L HN 0.948 nan 8.230 nan 0.000 0.409 525 A N 2.395 125.082 122.820 -0.222 0.000 2.462 525 A HA 0.294 4.614 4.320 0.000 0.000 0.243 525 A C 1.196 178.594 177.584 -0.310 0.000 1.076 525 A CA -0.044 51.849 52.037 -0.240 0.000 0.773 525 A CB 0.113 19.077 19.000 -0.059 0.000 1.010 525 A HN 0.815 nan 8.150 nan 0.000 0.493 526 I N 1.962 122.361 120.570 -0.284 0.000 2.264 526 I HA -0.304 3.866 4.170 0.000 0.000 0.248 526 I C 2.693 178.563 176.117 -0.411 0.000 1.111 526 I CA 2.058 63.211 61.300 -0.245 0.000 1.382 526 I CB -0.259 37.709 38.000 -0.054 0.000 1.060 526 I HN 0.884 nan 8.210 nan 0.000 0.418 527 S N -0.442 114.971 115.700 -0.478 0.000 2.399 527 S HA -0.154 4.316 4.470 0.000 0.000 0.231 527 S C 1.899 176.089 174.600 -0.682 0.000 1.022 527 S CA 1.672 59.395 58.200 -0.795 0.000 0.983 527 S CB -0.723 62.381 63.200 -0.160 0.000 0.803 527 S HN 0.380 nan 8.310 nan 0.000 0.480 528 T N 2.489 116.603 114.554 -0.734 0.000 2.896 528 T HA 0.242 4.592 4.350 0.000 0.000 0.263 528 T C 1.688 175.717 174.700 -1.118 0.000 1.050 528 T CA 1.014 62.293 62.100 -1.368 0.000 1.140 528 T CB -0.379 68.020 68.868 -0.782 0.000 0.877 528 T HN 0.288 nan 8.240 nan 0.000 0.457 529 L N 0.929 121.712 121.223 -0.735 0.000 2.093 529 L HA -0.081 4.259 4.340 0.000 0.000 0.208 529 L C 2.499 178.983 176.870 -0.643 0.000 1.085 529 L CA 1.326 55.790 54.840 -0.626 0.000 0.755 529 L CB -0.464 41.240 42.059 -0.592 0.000 0.904 529 L HN 0.251 nan 8.230 nan 0.000 0.435 530 D N 0.383 120.417 120.400 -0.610 0.000 2.092 530 D HA -0.284 4.356 4.640 0.000 0.000 0.193 530 D C 2.069 178.361 176.300 -0.014 0.000 0.994 530 D CA 1.854 55.669 54.000 -0.308 0.000 0.828 530 D CB -0.123 40.623 40.800 -0.089 0.000 0.963 530 D HN 0.324 nan 8.370 nan 0.000 0.450 531 F N 0.631 120.626 119.950 0.076 0.000 2.202 531 F HA 0.012 4.539 4.527 0.000 0.000 0.301 531 F C 1.878 177.788 175.800 0.182 0.000 1.082 531 F CA 0.986 59.134 58.000 0.247 0.000 1.313 531 F CB -0.913 38.227 39.000 0.233 0.000 1.024 531 F HN -0.062 nan 8.300 nan 0.000 0.495 532 E N 1.199 121.583 120.200 0.306 0.000 2.107 532 E HA -0.067 4.283 4.350 0.000 0.000 0.191 532 E C 2.485 179.226 176.600 0.236 0.000 0.982 532 E CA 1.252 57.852 56.400 0.333 0.000 0.809 532 E CB -0.426 29.446 29.700 0.288 0.000 0.756 532 E HN 0.546 nan 8.360 nan 0.000 0.459 533 I N 0.811 121.389 120.570 0.012 0.000 2.202 533 I HA -0.242 3.928 4.170 0.000 0.000 0.242 533 I C 2.611 178.727 176.117 -0.002 0.000 1.091 533 I CA 1.048 62.307 61.300 -0.068 0.000 1.368 533 I CB -0.172 37.585 38.000 -0.406 0.000 1.058 533 I HN -0.022 nan 8.210 nan 0.000 0.410 534 R N -0.426 120.074 120.500 -0.000 0.000 2.075 534 R HA -0.202 4.138 4.340 0.000 0.000 0.232 534 R C 2.362 178.682 176.300 0.033 0.000 1.126 534 R CA 1.593 57.650 56.100 -0.071 0.000 0.963 534 R CB -0.697 29.349 30.300 -0.425 0.000 0.858 534 R HN 0.431 nan 8.270 nan 0.000 0.435 535 H N 0.969 120.119 119.070 0.134 0.000 2.319 535 H HA -0.096 4.460 4.556 0.001 0.000 0.299 535 H C 1.883 177.217 175.328 0.010 0.000 1.092 535 H CA 2.075 58.197 56.048 0.124 0.000 1.302 535 H CB -0.073 29.784 29.762 0.158 0.000 1.373 535 H HN 0.239 nan 8.280 nan 0.000 0.497 536 A N 0.626 123.387 122.820 -0.099 0.000 1.873 536 A HA -0.065 4.255 4.320 0.000 0.000 0.215 536 A C 2.587 180.081 177.584 -0.150 0.000 1.186 536 A CA 1.417 53.312 52.037 -0.235 0.000 0.616 536 A CB -0.843 18.132 19.000 -0.042 0.000 0.823 536 A HN 0.477 nan 8.150 nan 0.000 0.442 537 L N 0.031 121.226 121.223 -0.047 0.000 2.042 537 L HA -0.198 4.142 4.340 0.000 0.000 0.210 537 L C 3.039 179.845 176.870 -0.107 0.000 1.076 537 L CA 1.971 56.801 54.840 -0.017 0.000 0.749 537 L CB -1.084 40.914 42.059 -0.102 0.000 0.893 537 L HN 0.666 nan 8.230 nan 0.000 0.432 538 T N -3.238 111.217 114.554 -0.166 0.000 2.812 538 T HA -0.263 4.088 4.350 0.000 0.000 0.264 538 T C 1.778 176.385 174.700 -0.156 0.000 1.042 538 T CA 1.276 63.291 62.100 -0.142 0.000 1.140 538 T CB -0.262 68.593 68.868 -0.022 0.000 0.870 538 T HN 0.348 nan 8.240 nan 0.000 0.445 539 Q N 0.435 120.080 119.800 -0.259 0.000 2.096 539 Q HA 0.081 4.421 4.340 0.000 0.000 0.197 539 Q C 2.190 178.034 176.000 -0.260 0.000 0.964 539 Q CA 1.109 56.745 55.803 -0.278 0.000 0.838 539 Q CB -0.127 28.352 28.738 -0.431 0.000 0.906 539 Q HN 0.664 nan 8.270 nan 0.000 0.444 540 I N -0.806 119.575 120.570 -0.315 0.000 2.810 540 I HA -0.093 4.078 4.170 0.000 0.000 0.262 540 I C 1.571 177.399 176.117 -0.482 0.000 1.131 540 I CA 0.335 61.388 61.300 -0.411 0.000 1.453 540 I CB 0.030 37.708 38.000 -0.536 0.000 1.161 540 I HN 0.228 nan 8.210 nan 0.000 0.444 541 H N 0.579 119.565 119.070 -0.139 0.000 2.551 541 H HA 0.251 4.807 4.556 0.000 0.000 0.271 541 H C 1.509 176.767 175.328 -0.117 0.000 0.984 541 H CA 0.875 56.851 56.048 -0.119 0.000 1.164 541 H CB 0.765 30.451 29.762 -0.127 0.000 1.437 541 H HN 0.455 nan 8.280 nan 0.000 0.550 542 G N 1.436 110.199 108.800 -0.061 0.000 2.159 542 G HA2 -0.282 3.679 3.960 0.000 0.000 0.256 542 G HA3 -0.282 3.679 3.960 0.000 0.000 0.256 542 G C 0.242 175.099 174.900 -0.073 0.000 0.977 542 G CA 0.224 45.294 45.100 -0.051 0.000 0.652 542 G HN 0.308 nan 8.290 nan 0.000 0.531 543 L N 0.072 121.201 121.223 -0.157 0.000 2.593 543 L HA 0.355 4.695 4.340 0.000 0.000 0.287 543 L C 1.478 178.173 176.870 -0.292 0.000 1.243 543 L CA 1.072 55.703 54.840 -0.349 0.000 0.890 543 L CB -0.533 41.168 42.059 -0.596 0.000 1.134 543 L HN 0.733 nan 8.230 nan 0.000 0.502 544 Y N 1.948 122.271 120.300 0.038 0.000 4.899 544 Y HA -0.322 4.228 4.550 0.000 0.000 0.241 544 Y C 1.723 177.655 175.900 0.053 0.000 0.976 544 Y CA 1.353 59.489 58.100 0.059 0.000 1.952 544 Y CB -1.873 36.640 38.460 0.090 0.000 1.496 544 Y HN 0.669 nan 8.280 nan 0.000 0.545 545 R N 0.515 121.097 120.500 0.136 0.000 2.312 545 R HA 0.307 4.648 4.340 0.000 0.000 0.205 545 R C 0.369 176.716 176.300 0.078 0.000 0.904 545 R CA 0.833 56.991 56.100 0.098 0.000 1.052 545 R CB 0.527 30.859 30.300 0.054 0.000 1.014 545 R HN 0.361 nan 8.270 nan 0.000 0.503 546 S N -1.988 113.763 115.700 0.085 0.000 2.565 546 S HA 0.096 4.566 4.470 0.000 0.000 0.269 546 S C 0.556 175.209 174.600 0.089 0.000 1.153 546 S CA -0.627 57.618 58.200 0.075 0.000 0.835 546 S CB 1.527 64.763 63.200 0.061 0.000 1.122 546 S HN 0.029 nan 8.310 nan 0.000 0.462 547 S N 0.035 115.782 115.700 0.078 0.000 2.474 547 S HA -0.119 4.352 4.470 0.000 0.000 0.235 547 S C 0.971 175.627 174.600 0.093 0.000 0.997 547 S CA 1.226 59.474 58.200 0.081 0.000 0.949 547 S CB -0.794 62.441 63.200 0.060 0.000 0.766 547 S HN 0.854 nan 8.310 nan 0.000 0.517 548 D N 0.773 121.237 120.400 0.107 0.000 2.339 548 D HA 0.061 4.701 4.640 0.000 0.000 0.217 548 D C 0.256 176.691 176.300 0.225 0.000 1.050 548 D CA 0.109 54.208 54.000 0.165 0.000 0.856 548 D CB -0.176 40.721 40.800 0.161 0.000 0.922 548 D HN 0.408 nan 8.370 nan 0.000 0.518 549 K N 0.409 120.879 120.400 0.116 0.000 2.954 549 K HA 0.190 4.510 4.320 0.000 0.000 0.171 549 K C 0.022 176.648 176.600 0.043 0.000 1.079 549 K CA -0.063 56.234 56.287 0.016 0.000 0.908 549 K CB 1.061 33.548 32.500 -0.023 0.000 1.142 549 K HN 0.069 nan 8.250 nan 0.000 0.613 550 T N -3.483 111.129 114.554 0.097 0.000 3.043 550 T HA 0.281 4.632 4.350 0.000 0.000 0.272 550 T C 0.750 175.567 174.700 0.195 0.000 0.990 550 T CA -0.146 62.073 62.100 0.199 0.000 0.897 550 T CB 0.912 69.889 68.868 0.181 0.000 1.111 550 T HN 0.326 nan 8.240 nan 0.000 0.529 551 G N -1.023 107.835 108.800 0.097 0.000 2.815 551 G HA2 0.707 4.667 3.960 0.000 0.000 0.305 551 G HA3 0.707 4.667 3.960 0.000 0.000 0.305 551 G C -0.035 174.881 174.900 0.027 0.000 1.277 551 G CA -0.266 44.890 45.100 0.093 0.000 0.795 551 G HN 1.050 nan 8.290 nan 0.000 0.528 552 G N -1.569 107.264 108.800 0.055 0.000 2.358 552 G HA2 0.568 4.528 3.960 0.000 0.000 0.198 552 G HA3 0.568 4.528 3.960 0.000 0.000 0.198 552 G C -0.669 174.291 174.900 0.100 0.000 1.220 552 G CA 0.462 45.580 45.100 0.030 0.000 1.187 552 G HN 2.527 nan 8.290 nan 0.000 0.544 553 Y N -2.269 118.017 120.300 -0.023 0.000 2.732 553 Y HA 0.650 5.200 4.550 0.000 0.000 0.342 553 Y C -1.097 174.820 175.900 0.028 0.000 1.203 553 Y CA -1.593 56.469 58.100 -0.064 0.000 1.092 553 Y CB 0.249 38.640 38.460 -0.116 0.000 1.345 553 Y HN 1.530 nan 8.280 nan 0.000 0.458 554 W N 1.881 123.269 121.300 0.147 0.000 2.706 554 W HA 0.843 5.503 4.660 0.000 0.000 0.346 554 W C -1.773 174.934 176.519 0.312 0.000 1.071 554 W CA -1.163 56.242 57.345 0.099 0.000 1.206 554 W CB 2.178 31.664 29.460 0.043 0.000 1.413 554 W HN 0.819 nan 8.180 nan 0.000 0.542 555 K N 2.969 123.754 120.400 0.640 0.000 2.513 555 K HA 0.496 4.816 4.320 0.000 0.000 0.251 555 K C -1.649 175.236 176.600 0.475 0.000 0.939 555 K CA -0.704 55.870 56.287 0.478 0.000 0.793 555 K CB 2.345 35.056 32.500 0.351 0.000 1.241 555 K HN 0.672 nan 8.250 nan 0.000 0.431 556 I N 2.448 123.312 120.570 0.489 0.000 2.377 556 I HA 0.246 4.416 4.170 0.000 0.000 0.293 556 I C -0.156 176.119 176.117 0.263 0.000 0.987 556 I CA -0.670 60.838 61.300 0.348 0.000 1.185 556 I CB 2.184 40.401 38.000 0.360 0.000 1.341 556 I HN 0.430 nan 8.210 nan 0.000 0.455 557 T N 6.744 121.400 114.554 0.169 0.000 2.779 557 T HA 0.465 4.815 4.350 0.000 0.000 0.280 557 T C 0.086 174.846 174.700 0.099 0.000 0.987 557 T CA -0.631 61.535 62.100 0.111 0.000 0.966 557 T CB 1.031 69.942 68.868 0.072 0.000 0.933 557 T HN 0.250 nan 8.240 nan 0.000 0.442 558 M N 2.694 122.353 119.600 0.098 0.000 2.227 558 M HA 0.330 4.810 4.480 0.000 0.000 0.316 558 M C 1.581 177.907 176.300 0.043 0.000 1.144 558 M CA -0.873 54.480 55.300 0.088 0.000 1.121 558 M CB 0.238 32.908 32.600 0.117 0.000 1.440 558 M HN 0.397 nan 8.290 nan 0.000 0.473 559 N N 1.547 120.266 118.700 0.031 0.000 2.120 559 N HA -0.171 4.569 4.740 0.000 0.000 0.188 559 N C 0.790 176.307 175.510 0.012 0.000 1.024 559 N CA 1.540 54.599 53.050 0.015 0.000 0.852 559 N CB -0.274 38.218 38.487 0.009 0.000 1.003 559 N HN 0.652 nan 8.380 nan 0.000 0.424 560 D N -1.373 119.036 120.400 0.015 0.000 2.363 560 D HA 0.075 4.716 4.640 0.000 0.000 0.226 560 D C 1.253 177.550 176.300 -0.004 0.000 1.020 560 D CA 0.954 54.958 54.000 0.006 0.000 0.892 560 D CB -0.316 40.489 40.800 0.009 0.000 0.900 560 D HN 0.273 nan 8.370 nan 0.000 0.531 561 G N -0.279 108.520 108.800 -0.002 0.000 2.234 561 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 561 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 561 G C 0.530 175.406 174.900 -0.040 0.000 0.997 561 G CA 0.288 45.379 45.100 -0.015 0.000 0.623 561 G HN 0.775 nan 8.290 nan 0.000 0.514 562 S N 0.337 116.002 115.700 -0.058 0.000 2.580 562 S HA 0.582 5.053 4.470 0.000 0.000 0.266 562 S C 0.301 174.802 174.600 -0.166 0.000 1.354 562 S CA 0.949 59.065 58.200 -0.140 0.000 1.008 562 S CB 1.544 64.637 63.200 -0.178 0.000 0.898 562 S HN 1.849 nan 8.310 nan 0.000 0.555 563 T N -1.644 112.730 114.554 -0.300 0.000 2.883 563 T HA 0.658 5.009 4.350 0.000 0.000 0.301 563 T C -1.601 172.847 174.700 -0.421 0.000 1.158 563 T CA -0.770 61.207 62.100 -0.206 0.000 1.007 563 T CB 0.760 69.576 68.868 -0.086 0.000 1.186 563 T HN 0.611 nan 8.240 nan 0.000 0.499 564 Y N 0.587 120.932 120.300 0.076 0.000 2.477 564 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 564 Y C 0.056 175.960 175.900 0.006 0.000 0.981 564 Y CA -0.856 57.292 58.100 0.080 0.000 1.033 564 Y CB 2.409 41.001 38.460 0.220 0.000 1.245 564 Y HN 0.928 nan 8.280 nan 0.000 0.455 565 Q N 0.402 120.138 119.800 -0.106 0.000 2.462 565 Q HA 0.830 5.170 4.340 0.000 0.000 0.285 565 Q C -1.673 173.889 176.000 -0.730 0.000 1.035 565 Q CA -1.147 54.387 55.803 -0.448 0.000 0.799 565 Q CB 2.736 31.317 28.738 -0.261 0.000 1.452 565 Q HN 0.501 nan 8.270 nan 0.000 0.404 566 S N 0.213 115.269 115.700 -1.074 0.000 2.546 566 S HA 0.273 4.743 4.470 0.000 0.000 0.274 566 S C -1.817 172.548 174.600 -0.392 0.000 1.121 566 S CA -0.595 57.170 58.200 -0.724 0.000 0.887 566 S CB 1.687 64.403 63.200 -0.807 0.000 1.094 566 S HN 0.686 nan 8.310 nan 0.000 0.474 567 D N 3.364 123.665 120.400 -0.164 0.000 2.336 567 D HA 0.203 4.844 4.640 0.000 0.000 0.249 567 D C 1.334 177.664 176.300 0.050 0.000 1.213 567 D CA -0.194 53.788 54.000 -0.029 0.000 0.870 567 D CB 0.615 41.398 40.800 -0.028 0.000 1.076 567 D HN 0.567 nan 8.370 nan 0.000 0.483 568 L N 2.909 124.185 121.223 0.090 0.000 2.265 568 L HA -0.171 4.169 4.340 0.000 0.000 0.215 568 L C 2.243 179.264 176.870 0.253 0.000 1.117 568 L CA 1.050 55.990 54.840 0.166 0.000 0.782 568 L CB -0.412 41.700 42.059 0.089 0.000 0.914 568 L HN 0.405 nan 8.230 nan 0.000 0.441 569 S N -1.323 114.480 115.700 0.172 0.000 2.607 569 S HA 0.032 4.502 4.470 0.000 0.000 0.224 569 S C 0.671 175.335 174.600 0.107 0.000 0.969 569 S CA 0.034 58.331 58.200 0.160 0.000 0.927 569 S CB 0.004 63.268 63.200 0.105 0.000 0.772 569 S HN 0.334 nan 8.310 nan 0.000 0.533 570 K N 0.464 120.927 120.400 0.105 0.000 2.444 570 K HA 0.431 4.751 4.320 0.000 0.000 0.252 570 K C -0.964 175.713 176.600 0.129 0.000 0.993 570 K CA -0.961 55.367 56.287 0.069 0.000 0.847 570 K CB 1.608 34.123 32.500 0.025 0.000 1.340 570 K HN -0.022 nan 8.250 nan 0.000 0.446 571 K N 1.116 121.571 120.400 0.092 0.000 2.380 571 K HA 0.042 4.362 4.320 0.000 0.000 0.267 571 K C -0.414 176.280 176.600 0.157 0.000 0.990 571 K CA -0.182 56.188 56.287 0.138 0.000 0.946 571 K CB 0.277 32.740 32.500 -0.062 0.000 0.937 571 K HN 0.409 nan 8.250 nan 0.000 0.491 572 F N 2.793 122.811 119.950 0.113 0.000 2.629 572 F HA -0.081 4.446 4.527 0.000 0.000 0.377 572 F C 0.528 176.230 175.800 -0.163 0.000 1.101 572 F CA 0.474 58.468 58.000 -0.011 0.000 1.301 572 F CB 0.447 39.412 39.000 -0.058 0.000 1.062 572 F HN 0.483 nan 8.300 nan 0.000 0.583 573 E N 6.331 125.955 120.200 -0.961 0.000 1.814 573 E HA -0.056 4.295 4.350 0.000 0.000 0.264 573 E C 0.116 176.321 176.600 -0.658 0.000 1.179 573 E CA 0.071 56.093 56.400 -0.631 0.000 0.972 573 E CB 0.106 29.505 29.700 -0.502 0.000 1.077 573 E HN 0.763 nan 8.360 nan 0.000 0.417 574 Y N 1.923 122.159 120.300 -0.108 0.000 2.220 574 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 574 Y C 1.901 177.880 175.900 0.132 0.000 1.129 574 Y CA 1.157 59.357 58.100 0.168 0.000 1.161 574 Y CB -0.098 38.493 38.460 0.217 0.000 0.997 574 Y HN 0.508 nan 8.280 nan 0.000 0.522 575 N N -0.890 117.946 118.700 0.226 0.000 2.430 575 N HA -0.133 4.607 4.740 0.000 0.000 0.186 575 N C 0.740 176.367 175.510 0.194 0.000 1.032 575 N CA 1.427 54.582 53.050 0.175 0.000 0.893 575 N CB -0.119 38.431 38.487 0.106 0.000 0.957 575 N HN 0.351 nan 8.380 nan 0.000 0.442 576 T N -2.916 111.724 114.554 0.144 0.000 3.339 576 T HA 0.150 4.500 4.350 0.000 0.000 0.292 576 T C -0.179 174.619 174.700 0.164 0.000 1.012 576 T CA -0.545 61.664 62.100 0.183 0.000 0.937 576 T CB 0.222 69.109 68.868 0.032 0.000 1.164 576 T HN 0.019 nan 8.240 nan 0.000 0.509 577 E N 2.395 122.763 120.200 0.279 0.000 2.366 577 E HA 0.138 4.489 4.350 0.000 0.000 0.266 577 E C -0.120 176.702 176.600 0.370 0.000 1.015 577 E CA -0.404 56.212 56.400 0.360 0.000 0.906 577 E CB 0.502 30.572 29.700 0.616 0.000 0.979 577 E HN 0.138 nan 8.360 nan 0.000 0.443 578 K N 4.753 125.291 120.400 0.231 0.000 2.138 578 K HA 0.295 4.615 4.320 0.000 0.000 0.251 578 K C -2.178 174.436 176.600 0.023 0.000 1.015 578 K CA -2.078 54.320 56.287 0.185 0.000 0.917 578 K CB -0.043 32.573 32.500 0.193 0.000 1.021 578 K HN 0.486 nan 8.250 nan 0.000 0.485 579 P HA 0.113 nan 4.420 nan 0.000 0.269 579 P C -2.432 174.669 177.300 -0.332 0.000 1.217 579 P CA -1.017 61.941 63.100 -0.237 0.000 0.783 579 P CB -0.568 31.140 31.700 0.013 0.000 0.898 580 P HA 0.075 nan 4.420 nan 0.000 0.268 580 P C -0.060 177.124 177.300 -0.192 0.000 1.208 580 P CA 0.491 63.416 63.100 -0.291 0.000 0.777 580 P CB 0.175 31.768 31.700 -0.179 0.000 0.875 581 I N -1.421 119.023 120.570 -0.211 0.000 3.023 581 I HA 0.552 4.722 4.170 0.000 0.000 0.312 581 I C -0.438 175.608 176.117 -0.118 0.000 1.056 581 I CA -1.177 60.031 61.300 -0.152 0.000 1.033 581 I CB 1.824 39.704 38.000 -0.200 0.000 1.233 581 I HN 0.025 nan 8.210 nan 0.000 0.462 582 N N 2.997 121.655 118.700 -0.070 0.000 2.419 582 N HA 0.319 5.059 4.740 0.000 0.000 0.264 582 N C 0.962 176.433 175.510 -0.065 0.000 1.031 582 N CA -0.417 52.600 53.050 -0.055 0.000 0.951 582 N CB 2.063 40.536 38.487 -0.024 0.000 1.101 582 N HN 0.789 nan 8.380 nan 0.000 0.488 583 I N -1.042 119.480 120.570 -0.081 0.000 3.001 583 I HA -0.087 4.083 4.170 0.000 0.000 0.268 583 I C 0.523 176.611 176.117 -0.047 0.000 1.267 583 I CA 0.913 62.164 61.300 -0.081 0.000 1.472 583 I CB -0.154 37.783 38.000 -0.104 0.000 1.089 583 I HN 0.179 nan 8.210 nan 0.000 0.468 584 D N 0.846 121.226 120.400 -0.033 0.000 2.349 584 D HA -0.102 4.538 4.640 0.000 0.000 0.224 584 D C 1.288 177.575 176.300 -0.022 0.000 1.029 584 D CA 0.459 54.444 54.000 -0.026 0.000 0.879 584 D CB -0.315 40.474 40.800 -0.018 0.000 0.906 584 D HN 0.540 nan 8.370 nan 0.000 0.528 585 E N -0.246 119.944 120.200 -0.017 0.000 2.465 585 E HA 0.246 4.597 4.350 0.000 0.000 0.195 585 E C -0.036 176.568 176.600 0.005 0.000 1.028 585 E CA -0.274 56.125 56.400 -0.003 0.000 0.899 585 E CB 0.525 30.230 29.700 0.009 0.000 1.032 585 E HN 0.330 nan 8.360 nan 0.000 0.468 586 I N 1.543 122.107 120.570 -0.010 0.000 2.352 586 I HA 0.046 4.216 4.170 0.000 0.000 0.290 586 I C 1.311 177.420 176.117 -0.014 0.000 1.036 586 I CA 0.039 61.339 61.300 -0.001 0.000 1.336 586 I CB 1.196 39.182 38.000 -0.023 0.000 1.407 586 I HN -0.042 nan 8.210 nan 0.000 0.497 587 K N 3.787 124.190 120.400 0.005 0.000 2.020 587 K HA 0.055 4.376 4.320 0.000 0.000 0.206 587 K C 0.299 176.889 176.600 -0.016 0.000 1.038 587 K CA 1.049 57.331 56.287 -0.007 0.000 0.947 587 K CB 0.353 32.858 32.500 0.008 0.000 0.744 587 K HN 0.781 nan 8.250 nan 0.000 0.442 588 T N -0.932 113.630 114.554 0.013 0.000 2.912 588 T HA 0.545 4.895 4.350 0.000 0.000 0.299 588 T C -0.379 174.352 174.700 0.053 0.000 1.052 588 T CA -0.950 61.161 62.100 0.017 0.000 0.996 588 T CB 1.678 70.568 68.868 0.037 0.000 1.070 588 T HN 0.031 nan 8.240 nan 0.000 0.465 589 I N 2.460 123.055 120.570 0.043 0.000 2.433 589 I HA 0.564 4.735 4.170 0.000 0.000 0.292 589 I C -0.144 176.033 176.117 0.099 0.000 1.001 589 I CA -0.812 60.537 61.300 0.081 0.000 1.119 589 I CB 1.825 39.840 38.000 0.025 0.000 1.289 589 I HN 0.895 nan 8.210 nan 0.000 0.438 590 E N 5.491 125.778 120.200 0.146 0.000 2.356 590 E HA 0.849 5.200 4.350 0.000 0.000 0.275 590 E C -1.850 174.803 176.600 0.089 0.000 0.904 590 E CA -1.073 55.389 56.400 0.104 0.000 0.757 590 E CB 2.697 32.457 29.700 0.101 0.000 1.232 590 E HN 0.608 nan 8.360 nan 0.000 0.442 591 A N 2.388 125.189 122.820 -0.033 0.000 2.435 591 A HA 0.599 4.919 4.320 0.000 0.000 0.304 591 A C -1.067 176.325 177.584 -0.320 0.000 1.064 591 A CA -0.761 51.183 52.037 -0.155 0.000 0.727 591 A CB 1.718 20.679 19.000 -0.064 0.000 1.284 591 A HN 0.645 nan 8.150 nan 0.000 0.415 592 E N 1.497 121.379 120.200 -0.531 0.000 2.241 592 E HA 0.447 4.797 4.350 0.000 0.000 0.263 592 E C -1.366 175.029 176.600 -0.341 0.000 0.882 592 E CA -0.285 55.853 56.400 -0.437 0.000 0.769 592 E CB 2.068 31.475 29.700 -0.488 0.000 1.185 592 E HN 0.590 nan 8.360 nan 0.000 0.415 593 I N 3.018 123.419 120.570 -0.282 0.000 2.359 593 I HA 0.317 4.488 4.170 0.000 0.000 0.294 593 I C 0.093 176.045 176.117 -0.276 0.000 0.987 593 I CA -0.664 60.475 61.300 -0.268 0.000 1.225 593 I CB 0.969 38.785 38.000 -0.306 0.000 1.366 593 I HN 0.352 nan 8.210 nan 0.000 0.466 594 N N 0.000 118.612 118.700 -0.147 0.000 1.763 594 N HA 0.000 4.740 4.740 0.000 0.000 0.220 594 N CA 0.000 53.050 53.050 0.001 0.000 0.885 594 N CB 0.000 38.526 38.487 0.064 0.000 1.341 594 N HN 0.000 nan 8.380 nan 0.000 0.667