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 2v0v_1_D DATA FIRST_RESID 398 DATA SEQUENCE GHEIWEEFSM SFTPAVKEVV EFAKRIPGFR DLSQHDQVNL LKAGTFEVLM DATA SEQUENCE VRFASLFDAK ERTVTFLGSK KYSVDDLHSM GAGDLLNSMF EFSEKLNALQ DATA SEQUENCE LSDEEMSLFT AVVLVSADRS GIENVNSVEA LQETLIRALR TLIMKNHPNE DATA SEQUENCE ASIFTKLLLK LPDLRSLNNM HSEELLAFK 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 398 G HA2 0.000 nan 3.960 nan 0.000 0.244 398 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 398 G C 0.000 174.994 174.900 0.157 0.000 0.946 398 G CA 0.000 45.154 45.100 0.091 0.000 0.502 399 H N -1.092 118.010 119.070 0.054 0.000 4.123 399 H HA -0.144 4.416 4.556 0.007 0.000 0.146 399 H C 1.291 176.705 175.328 0.143 0.000 0.800 399 H CA 2.038 58.111 56.048 0.042 0.000 1.256 399 H CB -0.660 29.020 29.762 -0.136 0.000 0.848 399 H HN 0.620 nan 8.280 nan 0.000 0.462 400 E N 0.094 120.443 120.200 0.247 0.000 2.320 400 E HA 0.176 4.532 4.350 0.009 0.000 0.189 400 E C 0.961 177.673 176.600 0.188 0.000 1.100 400 E CA 0.098 56.621 56.400 0.204 0.000 1.009 400 E CB 0.163 29.939 29.700 0.126 0.000 1.145 400 E HN 0.324 nan 8.360 nan 0.000 0.454 401 I N -0.551 120.143 120.570 0.208 0.000 4.025 401 I HA 0.036 4.211 4.170 0.009 0.000 0.336 401 I C 1.063 177.192 176.117 0.020 0.000 1.390 401 I CA -0.033 61.303 61.300 0.060 0.000 1.099 401 I CB -0.067 37.904 38.000 -0.047 0.000 1.049 401 I HN 0.381 nan 8.210 nan 0.000 0.394 402 W N 1.329 122.636 121.300 0.010 0.000 2.409 402 W HA -0.132 4.532 4.660 0.006 0.000 0.299 402 W C 2.113 178.664 176.519 0.052 0.000 1.203 402 W CA 1.058 58.482 57.345 0.132 0.000 1.298 402 W CB 0.228 29.879 29.460 0.318 0.000 1.127 402 W HN 0.186 nan 8.180 nan 0.000 0.528 403 E N 0.419 120.734 120.200 0.193 0.000 2.147 403 E HA -0.283 4.073 4.350 0.009 0.000 0.199 403 E C 1.753 178.272 176.600 -0.135 0.000 1.005 403 E CA 1.424 57.855 56.400 0.052 0.000 0.810 403 E CB -0.110 29.638 29.700 0.079 0.000 0.736 403 E HN 0.083 nan 8.360 nan 0.000 0.460 404 E N -0.550 119.538 120.200 -0.186 0.000 2.371 404 E HA -0.068 4.288 4.350 0.009 0.000 0.194 404 E C 1.461 177.795 176.600 -0.443 0.000 1.012 404 E CA 0.033 56.272 56.400 -0.268 0.000 0.860 404 E CB -0.173 29.400 29.700 -0.212 0.000 0.811 404 E HN 0.227 nan 8.360 nan 0.000 0.502 405 F N 1.023 120.470 119.950 -0.839 0.000 2.187 405 F HA -0.027 4.505 4.527 0.007 0.000 0.295 405 F C 2.167 177.193 175.800 -1.291 0.000 1.091 405 F CA 0.831 58.204 58.000 -1.044 0.000 1.308 405 F CB -0.566 37.638 39.000 -1.327 0.000 1.030 405 F HN -0.114 nan 8.300 nan 0.000 0.487 406 S N 1.187 116.214 115.700 -1.123 0.000 2.369 406 S HA -0.276 4.199 4.470 0.009 0.000 0.225 406 S C 2.053 175.955 174.600 -1.164 0.000 1.043 406 S CA 2.093 59.522 58.200 -1.285 0.000 1.074 406 S CB -0.572 62.309 63.200 -0.532 0.000 0.962 406 S HN 0.404 nan 8.310 nan 0.000 0.433 407 M N 1.458 120.674 119.600 -0.639 0.000 2.539 407 M HA -0.007 4.479 4.480 0.009 0.000 0.261 407 M C 1.919 177.971 176.300 -0.413 0.000 1.069 407 M CA 0.747 55.802 55.300 -0.408 0.000 1.081 407 M CB -1.226 31.233 32.600 -0.234 0.000 1.412 407 M HN 0.156 nan 8.290 nan 0.000 0.482 408 S N 1.917 117.258 115.700 -0.599 0.000 2.355 408 S HA -0.071 4.405 4.470 0.009 0.000 0.210 408 S C 1.616 176.155 174.600 -0.103 0.000 1.035 408 S CA 1.390 59.396 58.200 -0.324 0.000 1.011 408 S CB -0.592 62.440 63.200 -0.280 0.000 1.000 408 S HN 0.609 nan 8.310 nan 0.000 0.423 409 F N 1.744 121.767 119.950 0.123 0.000 2.269 409 F HA 0.000 4.532 4.527 0.008 0.000 0.301 409 F C 2.422 178.181 175.800 -0.068 0.000 1.082 409 F CA 0.905 58.976 58.000 0.118 0.000 1.360 409 F CB -1.922 37.053 39.000 -0.041 0.000 1.041 409 F HN 0.076 nan 8.300 nan 0.000 0.512 410 T N 1.841 116.365 114.554 -0.050 0.000 2.708 410 T HA -0.058 4.297 4.350 0.009 0.000 0.266 410 T C -0.156 174.542 174.700 -0.004 0.000 1.037 410 T CA 1.893 63.991 62.100 -0.002 0.000 1.146 410 T CB -1.073 67.719 68.868 -0.128 0.000 0.865 410 T HN 0.259 nan 8.240 nan 0.000 0.435 411 P HA 0.329 nan 4.420 nan 0.000 0.255 411 P C 0.519 177.821 177.300 0.004 0.000 1.248 411 P CA 0.392 63.486 63.100 -0.009 0.000 0.807 411 P CB 0.034 31.722 31.700 -0.019 0.000 1.150 412 A N -0.109 122.717 122.820 0.011 0.000 2.251 412 A HA 0.160 4.486 4.320 0.009 0.000 0.209 412 A C 1.773 179.314 177.584 -0.073 0.000 1.187 412 A CA 0.336 52.362 52.037 -0.019 0.000 0.823 412 A CB -0.671 18.329 19.000 0.000 0.000 0.846 412 A HN 0.053 nan 8.150 nan 0.000 0.486 413 V N -0.445 119.448 119.914 -0.034 0.000 3.649 413 V HA -0.003 4.122 4.120 0.009 0.000 0.275 413 V C 2.105 178.188 176.094 -0.018 0.000 1.281 413 V CA 1.673 63.948 62.300 -0.041 0.000 1.143 413 V CB 0.119 31.939 31.823 -0.005 0.000 0.892 413 V HN 0.515 nan 8.190 nan 0.000 0.441 414 K N 0.591 120.987 120.400 -0.006 0.000 2.262 414 K HA 0.015 4.340 4.320 0.009 0.000 0.200 414 K C 1.913 178.521 176.600 0.014 0.000 1.049 414 K CA 0.778 57.070 56.287 0.009 0.000 0.979 414 K CB 0.030 32.539 32.500 0.015 0.000 0.773 414 K HN 0.225 nan 8.250 nan 0.000 0.474 415 E N 0.296 120.497 120.200 0.001 0.000 2.209 415 E HA -0.126 4.229 4.350 0.009 0.000 0.196 415 E C 1.743 178.367 176.600 0.040 0.000 0.993 415 E CA 1.048 57.457 56.400 0.014 0.000 0.819 415 E CB -0.237 29.455 29.700 -0.014 0.000 0.745 415 E HN 0.140 nan 8.360 nan 0.000 0.477 416 V N 0.705 120.615 119.914 -0.007 0.000 3.041 416 V HA -0.120 4.006 4.120 0.009 0.000 0.260 416 V C 2.284 178.412 176.094 0.057 0.000 1.105 416 V CA 0.670 62.978 62.300 0.013 0.000 1.125 416 V CB -0.114 31.661 31.823 -0.081 0.000 0.730 416 V HN 0.060 nan 8.190 nan 0.000 0.479 417 V N -0.451 119.489 119.914 0.044 0.000 2.346 417 V HA -0.108 4.018 4.120 0.009 0.000 0.244 417 V C 2.539 178.663 176.094 0.050 0.000 1.037 417 V CA 1.455 63.788 62.300 0.055 0.000 1.029 417 V CB -0.554 31.301 31.823 0.053 0.000 0.663 417 V HN 0.476 nan 8.190 nan 0.000 0.454 418 E N 0.049 120.280 120.200 0.052 0.000 2.047 418 E HA -0.197 4.158 4.350 0.009 0.000 0.191 418 E C 2.019 178.633 176.600 0.022 0.000 0.987 418 E CA 1.368 57.792 56.400 0.040 0.000 0.799 418 E CB -0.592 29.135 29.700 0.046 0.000 0.752 418 E HN 0.565 nan 8.360 nan 0.000 0.449 419 F N 1.990 121.887 119.950 -0.089 0.000 2.043 419 F HA -0.303 4.229 4.527 0.010 0.000 0.297 419 F C 2.331 178.004 175.800 -0.211 0.000 1.118 419 F CA 2.121 60.045 58.000 -0.125 0.000 1.202 419 F CB -0.528 38.391 39.000 -0.135 0.000 0.965 419 F HN 0.017 nan 8.300 nan 0.000 0.482 420 A N 0.296 122.984 122.820 -0.221 0.000 1.940 420 A HA -0.209 4.116 4.320 0.009 0.000 0.219 420 A C 2.180 179.421 177.584 -0.572 0.000 1.176 420 A CA 1.744 53.345 52.037 -0.727 0.000 0.631 420 A CB -0.643 17.913 19.000 -0.739 0.000 0.814 420 A HN 0.366 nan 8.150 nan 0.000 0.446 421 K N 0.079 120.386 120.400 -0.156 0.000 2.211 421 K HA -0.119 4.207 4.320 0.009 0.000 0.204 421 K C 1.907 178.460 176.600 -0.079 0.000 1.047 421 K CA 1.203 57.496 56.287 0.010 0.000 0.935 421 K CB -0.364 32.156 32.500 0.033 0.000 0.728 421 K HN 0.610 nan 8.250 nan 0.000 0.452 422 R N 0.430 120.794 120.500 -0.227 0.000 2.148 422 R HA 0.064 4.409 4.340 0.009 0.000 0.223 422 R C 1.070 177.209 176.300 -0.269 0.000 1.088 422 R CA 0.231 56.179 56.100 -0.254 0.000 0.985 422 R CB -0.445 29.638 30.300 -0.361 0.000 0.880 422 R HN 0.129 nan 8.270 nan 0.000 0.451 423 I N 4.102 124.456 120.570 -0.359 0.000 2.662 423 I HA -0.013 4.163 4.170 0.009 0.000 0.285 423 I C -2.008 174.091 176.117 -0.030 0.000 1.161 423 I CA -1.695 59.464 61.300 -0.236 0.000 1.415 423 I CB 0.576 38.415 38.000 -0.267 0.000 1.385 423 I HN -0.234 nan 8.210 nan 0.000 0.552 424 P HA 0.073 nan 4.420 nan 0.000 0.263 424 P C 0.535 177.861 177.300 0.044 0.000 1.276 424 P CA 0.483 63.586 63.100 0.006 0.000 0.986 424 P CB 0.268 31.964 31.700 -0.006 0.000 1.105 425 G N 2.269 111.107 108.800 0.063 0.000 2.138 425 G HA2 -0.313 3.652 3.960 0.009 0.000 0.193 425 G HA3 -0.313 3.652 3.960 0.009 0.000 0.193 425 G C 0.424 175.381 174.900 0.095 0.000 0.998 425 G CA -0.278 44.859 45.100 0.062 0.000 0.668 425 G HN 0.425 nan 8.290 nan 0.000 0.516 426 F N 1.326 121.259 119.950 -0.029 0.000 2.118 426 F HA 0.211 4.744 4.527 0.009 0.000 0.293 426 F C 2.469 178.259 175.800 -0.016 0.000 1.102 426 F CA 1.615 59.600 58.000 -0.026 0.000 1.247 426 F CB -0.005 38.968 39.000 -0.045 0.000 1.017 426 F HN 0.098 nan 8.300 nan 0.000 0.475 427 R N 0.709 121.257 120.500 0.079 0.000 2.341 427 R HA -0.080 4.265 4.340 0.009 0.000 0.213 427 R C 0.652 176.919 176.300 -0.056 0.000 1.082 427 R CA 1.241 57.345 56.100 0.006 0.000 1.017 427 R CB -0.917 29.421 30.300 0.064 0.000 0.860 427 R HN 0.324 nan 8.270 nan 0.000 0.473 428 D N -0.541 119.819 120.400 -0.067 0.000 2.349 428 D HA 0.082 4.728 4.640 0.009 0.000 0.214 428 D C -0.088 176.161 176.300 -0.087 0.000 1.063 428 D CA 0.072 54.038 54.000 -0.057 0.000 0.847 428 D CB 0.187 40.971 40.800 -0.028 0.000 0.933 428 D HN 0.098 nan 8.370 nan 0.000 0.513 429 L N 1.012 122.140 121.223 -0.158 0.000 2.453 429 L HA 0.237 4.582 4.340 0.009 0.000 0.261 429 L C 0.844 177.638 176.870 -0.127 0.000 1.179 429 L CA -0.870 53.871 54.840 -0.165 0.000 0.813 429 L CB 0.494 42.385 42.059 -0.279 0.000 1.110 429 L HN -0.054 nan 8.230 nan 0.000 0.466 430 S N 0.175 115.829 115.700 -0.077 0.000 2.552 430 S HA -0.050 4.426 4.470 0.009 0.000 0.289 430 S C 0.777 175.354 174.600 -0.038 0.000 1.304 430 S CA -0.566 57.612 58.200 -0.037 0.000 1.063 430 S CB 1.184 64.383 63.200 -0.003 0.000 0.848 430 S HN 0.646 nan 8.310 nan 0.000 0.499 431 Q N 1.703 121.491 119.800 -0.020 0.000 2.173 431 Q HA -0.239 4.107 4.340 0.009 0.000 0.208 431 Q C 1.690 177.697 176.000 0.011 0.000 0.989 431 Q CA 2.412 58.206 55.803 -0.015 0.000 0.872 431 Q CB -0.980 27.762 28.738 0.007 0.000 0.909 431 Q HN 1.055 nan 8.270 nan 0.000 0.420 432 H N 0.070 119.113 119.070 -0.045 0.000 2.254 432 H HA -0.147 4.415 4.556 0.009 0.000 0.294 432 H C 1.348 176.655 175.328 -0.035 0.000 1.071 432 H CA 2.480 58.510 56.048 -0.031 0.000 1.228 432 H CB -0.280 29.466 29.762 -0.027 0.000 1.358 432 H HN 0.279 nan 8.280 nan 0.000 0.495 433 D N 0.080 120.508 120.400 0.047 0.000 2.172 433 D HA -0.185 4.460 4.640 0.009 0.000 0.196 433 D C 2.292 178.528 176.300 -0.106 0.000 0.999 433 D CA 1.592 55.578 54.000 -0.023 0.000 0.856 433 D CB -0.310 40.493 40.800 0.005 0.000 0.934 433 D HN 0.631 nan 8.370 nan 0.000 0.453 434 Q N -0.025 119.678 119.800 -0.162 0.000 2.079 434 Q HA -0.064 4.282 4.340 0.009 0.000 0.200 434 Q C 2.401 178.388 176.000 -0.021 0.000 0.974 434 Q CA 0.843 56.511 55.803 -0.225 0.000 0.840 434 Q CB -0.044 28.520 28.738 -0.291 0.000 0.898 434 Q HN 0.215 nan 8.270 nan 0.000 0.430 435 V N 1.852 121.735 119.914 -0.051 0.000 2.358 435 V HA -0.220 3.905 4.120 0.009 0.000 0.246 435 V C 1.262 177.318 176.094 -0.063 0.000 1.047 435 V CA 1.872 64.149 62.300 -0.038 0.000 1.035 435 V CB -0.500 31.283 31.823 -0.066 0.000 0.658 435 V HN 0.350 nan 8.190 nan 0.000 0.452 436 N N -0.484 118.128 118.700 -0.146 0.000 2.515 436 N HA 0.010 4.755 4.740 0.009 0.000 0.185 436 N C 1.229 176.716 175.510 -0.040 0.000 1.109 436 N CA 0.370 53.333 53.050 -0.144 0.000 0.903 436 N CB 0.038 38.355 38.487 -0.283 0.000 0.969 436 N HN 0.305 nan 8.380 nan 0.000 0.450 437 L N 0.021 121.255 121.223 0.018 0.000 2.071 437 L HA 0.148 4.493 4.340 0.009 0.000 0.201 437 L C 1.751 178.683 176.870 0.103 0.000 1.076 437 L CA 0.954 55.850 54.840 0.094 0.000 0.755 437 L CB -0.418 41.764 42.059 0.205 0.000 0.915 437 L HN 0.085 nan 8.230 nan 0.000 0.445 438 L N -0.623 120.681 121.223 0.135 0.000 2.013 438 L HA -0.307 4.038 4.340 0.009 0.000 0.212 438 L C 2.530 179.429 176.870 0.048 0.000 1.073 438 L CA 1.490 56.386 54.840 0.094 0.000 0.753 438 L CB -0.672 41.451 42.059 0.106 0.000 0.890 438 L HN 0.228 nan 8.230 nan 0.000 0.432 439 K N 0.018 120.435 120.400 0.029 0.000 1.988 439 K HA -0.263 4.062 4.320 0.009 0.000 0.221 439 K C 2.048 178.654 176.600 0.010 0.000 1.053 439 K CA 2.165 58.456 56.287 0.007 0.000 0.959 439 K CB -0.304 32.182 32.500 -0.023 0.000 0.728 439 K HN 0.327 nan 8.250 nan 0.000 0.447 440 A N -0.805 122.021 122.820 0.010 0.000 2.021 440 A HA 0.081 4.406 4.320 0.009 0.000 0.216 440 A C 1.886 179.494 177.584 0.040 0.000 1.163 440 A CA 1.437 53.482 52.037 0.013 0.000 0.676 440 A CB -0.054 18.950 19.000 0.006 0.000 0.818 440 A HN 0.510 nan 8.150 nan 0.000 0.453 441 G N -2.301 106.525 108.800 0.042 0.000 3.192 441 G HA2 0.220 4.186 3.960 0.009 0.000 0.239 441 G HA3 0.220 4.186 3.960 0.009 0.000 0.239 441 G C 1.013 175.919 174.900 0.010 0.000 1.084 441 G CA 0.881 46.002 45.100 0.035 0.000 0.784 441 G HN 0.286 nan 8.290 nan 0.000 0.540 442 T N 0.704 115.271 114.554 0.023 0.000 2.833 442 T HA -0.109 4.247 4.350 0.009 0.000 0.269 442 T C 1.779 176.453 174.700 -0.043 0.000 1.054 442 T CA 0.865 62.953 62.100 -0.020 0.000 1.135 442 T CB -0.208 68.661 68.868 0.002 0.000 0.869 442 T HN 0.308 nan 8.240 nan 0.000 0.466 443 F N 1.938 121.816 119.950 -0.119 0.000 2.113 443 F HA -0.020 4.512 4.527 0.008 0.000 0.297 443 F C 2.189 177.902 175.800 -0.144 0.000 1.103 443 F CA 1.305 59.225 58.000 -0.132 0.000 1.248 443 F CB -0.276 38.667 39.000 -0.096 0.000 0.999 443 F HN 0.139 nan 8.300 nan 0.000 0.475 444 E N -0.069 120.021 120.200 -0.183 0.000 2.038 444 E HA -0.210 4.146 4.350 0.009 0.000 0.195 444 E C 2.299 178.719 176.600 -0.301 0.000 1.000 444 E CA 1.843 58.091 56.400 -0.254 0.000 0.803 444 E CB -0.540 29.103 29.700 -0.095 0.000 0.750 444 E HN 0.270 nan 8.360 nan 0.000 0.448 445 V N 1.413 121.173 119.914 -0.258 0.000 2.392 445 V HA -0.260 3.865 4.120 0.009 0.000 0.249 445 V C 2.248 178.128 176.094 -0.357 0.000 1.059 445 V CA 1.403 63.515 62.300 -0.314 0.000 1.051 445 V CB -0.351 31.294 31.823 -0.296 0.000 0.658 445 V HN 0.332 nan 8.190 nan 0.000 0.455 446 L N -1.378 119.607 121.223 -0.396 0.000 2.093 446 L HA -0.158 4.188 4.340 0.009 0.000 0.208 446 L C 2.533 179.132 176.870 -0.451 0.000 1.085 446 L CA 1.215 55.738 54.840 -0.528 0.000 0.755 446 L CB -0.325 41.426 42.059 -0.514 0.000 0.904 446 L HN 0.331 nan 8.230 nan 0.000 0.435 447 M N -0.834 118.512 119.600 -0.423 0.000 2.086 447 M HA -0.162 4.324 4.480 0.009 0.000 0.261 447 M C 2.267 178.583 176.300 0.025 0.000 1.067 447 M CA 1.443 56.583 55.300 -0.268 0.000 1.116 447 M CB -1.231 31.033 32.600 -0.559 0.000 1.348 447 M HN 0.004 nan 8.290 nan 0.000 0.407 448 V N -0.099 119.820 119.914 0.009 0.000 2.214 448 V HA -0.283 3.842 4.120 0.009 0.000 0.245 448 V C 2.543 178.727 176.094 0.149 0.000 1.047 448 V CA 1.771 64.188 62.300 0.195 0.000 0.998 448 V CB -0.733 31.103 31.823 0.021 0.000 0.633 448 V HN 0.418 nan 8.190 nan 0.000 0.446 449 R N -1.089 119.404 120.500 -0.012 0.000 2.185 449 R HA -0.168 4.177 4.340 0.009 0.000 0.247 449 R C 1.786 178.252 176.300 0.276 0.000 1.159 449 R CA 1.427 57.538 56.100 0.019 0.000 0.988 449 R CB -0.310 29.884 30.300 -0.178 0.000 0.871 449 R HN 0.434 nan 8.270 nan 0.000 0.458 450 F N -0.831 119.158 119.950 0.065 0.000 2.693 450 F HA 0.232 4.765 4.527 0.010 0.000 0.303 450 F C 1.688 177.616 175.800 0.214 0.000 1.097 450 F CA -0.612 57.452 58.000 0.106 0.000 1.330 450 F CB -0.065 39.023 39.000 0.145 0.000 1.067 450 F HN -0.060 nan 8.300 nan 0.000 0.565 451 A N -0.674 122.403 122.820 0.429 0.000 2.178 451 A HA -0.011 4.314 4.320 0.009 0.000 0.211 451 A C 2.148 179.898 177.584 0.276 0.000 1.157 451 A CA 1.143 53.450 52.037 0.449 0.000 0.780 451 A CB -0.585 18.619 19.000 0.340 0.000 0.828 451 A HN 0.249 nan 8.150 nan 0.000 0.476 452 S N -0.591 115.209 115.700 0.167 0.000 2.562 452 S HA 0.125 4.600 4.470 0.009 0.000 0.221 452 S C 1.444 176.021 174.600 -0.037 0.000 0.975 452 S CA 0.281 58.522 58.200 0.068 0.000 0.918 452 S CB -0.291 62.950 63.200 0.068 0.000 0.772 452 S HN 0.372 nan 8.310 nan 0.000 0.531 453 L N -0.178 120.954 121.223 -0.152 0.000 2.418 453 L HA 0.359 4.705 4.340 0.009 0.000 0.218 453 L C -0.198 176.304 176.870 -0.613 0.000 1.125 453 L CA 0.603 55.149 54.840 -0.490 0.000 0.835 453 L CB -0.543 41.026 42.059 -0.815 0.000 0.953 453 L HN 0.336 nan 8.230 nan 0.000 0.454 454 F N 0.033 119.940 119.950 -0.071 0.000 2.436 454 F HA 0.245 4.777 4.527 0.008 0.000 0.340 454 F C 0.559 176.352 175.800 -0.012 0.000 1.113 454 F CA -0.781 57.208 58.000 -0.018 0.000 1.022 454 F CB 1.374 40.385 39.000 0.018 0.000 1.128 454 F HN -0.183 nan 8.300 nan 0.000 0.466 455 D N 2.972 123.498 120.400 0.210 0.000 2.454 455 D HA 0.315 4.960 4.640 0.009 0.000 0.225 455 D C 0.719 177.157 176.300 0.231 0.000 1.081 455 D CA -0.057 54.029 54.000 0.145 0.000 0.864 455 D CB 1.739 42.588 40.800 0.082 0.000 1.040 455 D HN 0.664 nan 8.370 nan 0.000 0.517 456 A N 4.591 127.483 122.820 0.121 0.000 2.019 456 A HA -0.203 4.123 4.320 0.009 0.000 0.219 456 A C 1.894 179.575 177.584 0.163 0.000 1.164 456 A CA 1.336 53.441 52.037 0.113 0.000 0.644 456 A CB 0.010 18.958 19.000 -0.087 0.000 0.805 456 A HN 0.516 nan 8.150 nan 0.000 0.449 457 K N 0.149 120.609 120.400 0.100 0.000 1.975 457 K HA -0.088 4.238 4.320 0.009 0.000 0.217 457 K C 1.787 178.442 176.600 0.092 0.000 1.037 457 K CA 1.407 57.740 56.287 0.077 0.000 0.971 457 K CB -0.330 32.197 32.500 0.045 0.000 0.749 457 K HN 0.281 nan 8.250 nan 0.000 0.444 458 E N 0.855 121.101 120.200 0.077 0.000 2.267 458 E HA -0.174 4.181 4.350 0.009 0.000 0.197 458 E C 0.149 176.796 176.600 0.077 0.000 0.998 458 E CA 0.590 57.026 56.400 0.060 0.000 0.830 458 E CB -0.270 29.454 29.700 0.040 0.000 0.751 458 E HN 0.245 nan 8.360 nan 0.000 0.491 459 R N 0.417 121.007 120.500 0.150 0.000 3.525 459 R HA -0.134 4.212 4.340 0.009 0.000 0.276 459 R C -0.569 175.760 176.300 0.048 0.000 1.116 459 R CA 1.133 57.315 56.100 0.136 0.000 0.745 459 R CB -2.346 27.964 30.300 0.016 0.000 1.185 459 R HN 0.326 nan 8.270 nan 0.000 0.454 460 T N -2.928 111.677 114.554 0.084 0.000 2.912 460 T HA 0.418 4.773 4.350 0.009 0.000 0.326 460 T C 0.004 174.710 174.700 0.010 0.000 1.080 460 T CA -0.710 61.416 62.100 0.044 0.000 1.000 460 T CB 1.773 70.652 68.868 0.018 0.000 1.008 460 T HN 0.089 nan 8.240 nan 0.000 0.473 461 V N 4.587 124.475 119.914 -0.042 0.000 2.470 461 V HA 0.338 4.463 4.120 0.009 0.000 0.276 461 V C 0.278 176.106 176.094 -0.443 0.000 1.040 461 V CA 0.115 62.201 62.300 -0.358 0.000 1.008 461 V CB 0.368 31.794 31.823 -0.661 0.000 0.990 461 V HN 1.053 nan 8.190 nan 0.000 0.477 462 T N 8.925 123.228 114.554 -0.418 0.000 2.814 462 T HA 0.359 4.714 4.350 0.009 0.000 0.297 462 T C -0.422 173.981 174.700 -0.496 0.000 0.956 462 T CA 0.375 62.294 62.100 -0.301 0.000 1.123 462 T CB 0.052 68.803 68.868 -0.194 0.000 0.902 462 T HN 0.476 nan 8.240 nan 0.000 0.528 463 F N 2.265 122.157 119.950 -0.097 0.000 2.379 463 F HA 0.440 4.974 4.527 0.011 0.000 0.332 463 F C 0.486 176.199 175.800 -0.145 0.000 1.096 463 F CA -1.295 56.601 58.000 -0.174 0.000 1.105 463 F CB 0.599 39.522 39.000 -0.128 0.000 1.189 463 F HN 0.330 nan 8.300 nan 0.000 0.515 464 L N 2.639 123.874 121.223 0.020 0.000 2.485 464 L HA 0.368 4.713 4.340 0.009 0.000 0.275 464 L C 0.953 177.825 176.870 0.005 0.000 1.207 464 L CA 0.888 55.714 54.840 -0.022 0.000 0.855 464 L CB -0.608 41.420 42.059 -0.051 0.000 1.114 464 L HN 0.905 nan 8.230 nan 0.000 0.485 465 G N 2.262 111.060 108.800 -0.003 0.000 2.645 465 G HA2 -0.277 3.689 3.960 0.009 0.000 0.246 465 G HA3 -0.277 3.689 3.960 0.009 0.000 0.246 465 G C 0.089 174.991 174.900 0.002 0.000 1.322 465 G CA -0.069 45.033 45.100 0.005 0.000 0.898 465 G HN 0.865 nan 8.290 nan 0.000 0.573 466 S N -0.123 115.581 115.700 0.006 0.000 2.384 466 S HA 0.372 4.847 4.470 0.009 0.000 0.227 466 S C 0.535 175.147 174.600 0.020 0.000 1.257 466 S CA 0.039 58.238 58.200 -0.002 0.000 1.249 466 S CB -0.223 62.966 63.200 -0.019 0.000 1.018 466 S HN 0.545 nan 8.310 nan 0.000 0.478 467 K N 2.676 123.128 120.400 0.088 0.000 2.360 467 K HA 0.089 4.414 4.320 0.009 0.000 0.225 467 K C 0.249 176.973 176.600 0.206 0.000 1.246 467 K CA 0.014 56.390 56.287 0.147 0.000 1.198 467 K CB -0.052 32.627 32.500 0.299 0.000 1.348 467 K HN 0.432 nan 8.250 nan 0.000 0.232 468 K N 1.019 121.430 120.400 0.018 0.000 2.469 468 K HA -0.024 4.301 4.320 0.009 0.000 0.274 468 K C 0.059 176.639 176.600 -0.032 0.000 0.983 468 K CA 0.872 57.155 56.287 -0.006 0.000 0.974 468 K CB 0.370 32.834 32.500 -0.059 0.000 0.913 468 K HN 0.237 nan 8.250 nan 0.000 0.493 469 Y N -0.801 119.471 120.300 -0.047 0.000 3.118 469 Y HA 0.200 4.754 4.550 0.006 0.000 0.255 469 Y C 0.015 175.902 175.900 -0.022 0.000 2.080 469 Y CA -0.337 57.765 58.100 0.005 0.000 0.883 469 Y CB 1.237 39.749 38.460 0.087 0.000 1.413 469 Y HN 0.658 nan 8.280 nan 0.000 0.559 470 S N -0.634 115.191 115.700 0.208 0.000 2.604 470 S HA 0.224 4.699 4.470 0.009 0.000 0.296 470 S C -0.300 174.320 174.600 0.034 0.000 1.097 470 S CA -0.164 58.081 58.200 0.075 0.000 0.883 470 S CB 0.611 63.837 63.200 0.044 0.000 1.081 470 S HN 0.862 nan 8.310 nan 0.000 0.448 471 V N 0.859 120.723 119.914 -0.085 0.000 2.591 471 V HA 0.158 4.284 4.120 0.009 0.000 0.249 471 V C 1.655 177.652 176.094 -0.160 0.000 1.053 471 V CA 2.043 64.219 62.300 -0.208 0.000 1.068 471 V CB -1.226 30.204 31.823 -0.655 0.000 0.689 471 V HN 0.841 nan 8.190 nan 0.000 0.462 472 D N 1.643 121.967 120.400 -0.127 0.000 2.228 472 D HA -0.185 4.460 4.640 0.009 0.000 0.203 472 D C 1.450 177.741 176.300 -0.014 0.000 0.988 472 D CA 1.999 55.956 54.000 -0.071 0.000 0.864 472 D CB -0.322 40.450 40.800 -0.047 0.000 0.928 472 D HN 0.703 nan 8.370 nan 0.000 0.469 473 D N -0.490 119.913 120.400 0.004 0.000 2.355 473 D HA 0.009 4.654 4.640 0.009 0.000 0.218 473 D C 1.778 178.104 176.300 0.042 0.000 1.004 473 D CA 0.004 54.025 54.000 0.035 0.000 0.880 473 D CB 0.187 41.020 40.800 0.055 0.000 0.911 473 D HN 0.155 nan 8.370 nan 0.000 0.528 474 L N 0.776 122.008 121.223 0.015 0.000 1.956 474 L HA -0.268 4.077 4.340 0.009 0.000 0.216 474 L C 2.412 179.297 176.870 0.025 0.000 1.073 474 L CA 1.676 56.514 54.840 -0.003 0.000 0.762 474 L CB -0.968 41.061 42.059 -0.049 0.000 0.889 474 L HN 0.345 nan 8.230 nan 0.000 0.433 475 H N 0.339 119.388 119.070 -0.034 0.000 2.337 475 H HA -0.214 4.347 4.556 0.008 0.000 0.288 475 H C 2.324 177.648 175.328 -0.008 0.000 1.117 475 H CA 2.401 58.438 56.048 -0.018 0.000 1.205 475 H CB 0.183 29.934 29.762 -0.019 0.000 1.353 475 H HN 0.430 nan 8.280 nan 0.000 0.480 476 S N -0.410 115.381 115.700 0.152 0.000 2.384 476 S HA -0.019 4.457 4.470 0.009 0.000 0.217 476 S C 2.374 177.010 174.600 0.061 0.000 1.041 476 S CA 0.588 58.846 58.200 0.097 0.000 0.948 476 S CB -0.250 62.990 63.200 0.068 0.000 0.872 476 S HN 0.207 nan 8.310 nan 0.000 0.512 477 M N 1.464 121.094 119.600 0.052 0.000 3.092 477 M HA -0.186 4.299 4.480 0.009 0.000 0.270 477 M C 1.826 178.146 176.300 0.033 0.000 1.042 477 M CA 2.194 57.521 55.300 0.044 0.000 1.052 477 M CB -0.889 31.734 32.600 0.038 0.000 1.250 477 M HN 0.678 nan 8.290 nan 0.000 0.529 478 G N -2.630 106.170 108.800 0.001 0.000 2.174 478 G HA2 0.055 4.021 3.960 0.009 0.000 0.140 478 G HA3 0.055 4.021 3.960 0.009 0.000 0.140 478 G C 0.606 175.420 174.900 -0.144 0.000 1.031 478 G CA 0.420 45.518 45.100 -0.004 0.000 0.728 478 G HN 0.703 nan 8.290 nan 0.000 0.496 479 A N -0.197 122.489 122.820 -0.222 0.000 2.076 479 A HA 0.513 4.839 4.320 0.009 0.000 0.220 479 A C 2.294 179.323 177.584 -0.925 0.000 1.160 479 A CA 2.448 54.217 52.037 -0.446 0.000 0.653 479 A CB -0.411 18.511 19.000 -0.130 0.000 0.801 479 A HN 2.637 nan 8.150 nan 0.000 0.455 480 G N -1.725 106.820 108.800 -0.424 0.000 2.566 480 G HA2 -0.089 3.876 3.960 0.009 0.000 0.599 480 G HA3 -0.089 3.876 3.960 0.009 0.000 0.599 480 G C -0.261 174.603 174.900 -0.059 0.000 1.292 480 G CA 0.056 45.076 45.100 -0.133 0.000 0.922 480 G HN 0.073 nan 8.290 nan 0.000 0.514 481 D N -0.425 119.981 120.400 0.010 0.000 2.339 481 D HA 0.108 4.753 4.640 0.009 0.000 0.217 481 D C 2.309 178.580 176.300 -0.047 0.000 1.050 481 D CA 0.110 54.118 54.000 0.013 0.000 0.856 481 D CB 0.424 41.280 40.800 0.092 0.000 0.922 481 D HN 0.219 nan 8.370 nan 0.000 0.518 482 L N 0.544 121.673 121.223 -0.156 0.000 1.982 482 L HA -0.035 4.310 4.340 0.009 0.000 0.206 482 L C 2.083 178.966 176.870 0.021 0.000 1.078 482 L CA 1.573 56.241 54.840 -0.286 0.000 0.749 482 L CB -0.986 40.979 42.059 -0.156 0.000 0.894 482 L HN -0.060 nan 8.230 nan 0.000 0.436 483 L N 0.579 121.904 121.223 0.170 0.000 2.079 483 L HA -0.245 4.100 4.340 0.009 0.000 0.210 483 L C 2.501 179.406 176.870 0.059 0.000 1.081 483 L CA 1.611 56.564 54.840 0.188 0.000 0.752 483 L CB -1.169 41.012 42.059 0.203 0.000 0.896 483 L HN 0.573 nan 8.230 nan 0.000 0.433 484 N N 0.009 118.728 118.700 0.031 0.000 2.021 484 N HA -0.254 4.492 4.740 0.009 0.000 0.198 484 N C 1.885 177.420 175.510 0.041 0.000 1.041 484 N CA 2.385 55.444 53.050 0.016 0.000 0.862 484 N CB -0.205 38.277 38.487 -0.008 0.000 1.048 484 N HN 0.239 nan 8.380 nan 0.000 0.427 485 S N 0.595 116.317 115.700 0.037 0.000 2.368 485 S HA -0.019 4.456 4.470 0.009 0.000 0.225 485 S C 2.152 176.768 174.600 0.026 0.000 1.030 485 S CA 1.220 59.457 58.200 0.063 0.000 0.999 485 S CB -0.194 63.072 63.200 0.111 0.000 0.844 485 S HN 0.362 nan 8.310 nan 0.000 0.459 486 M N -0.177 119.406 119.600 -0.028 0.000 2.073 486 M HA -0.181 4.304 4.480 0.009 0.000 0.258 486 M C 2.012 178.048 176.300 -0.439 0.000 1.070 486 M CA 1.799 57.030 55.300 -0.115 0.000 1.103 486 M CB -0.725 31.889 32.600 0.024 0.000 1.321 486 M HN 0.408 nan 8.290 nan 0.000 0.405 487 F N 2.084 121.558 119.950 -0.793 0.000 2.026 487 F HA -0.250 4.283 4.527 0.010 0.000 0.296 487 F C 2.473 178.049 175.800 -0.373 0.000 1.133 487 F CA 2.099 59.543 58.000 -0.927 0.000 1.188 487 F CB -0.501 38.182 39.000 -0.528 0.000 0.968 487 F HN 0.195 nan 8.300 nan 0.000 0.476 488 E N -0.096 120.025 120.200 -0.131 0.000 2.219 488 E HA -0.296 4.059 4.350 0.009 0.000 0.198 488 E C 2.220 178.729 176.600 -0.151 0.000 0.998 488 E CA 1.646 57.955 56.400 -0.151 0.000 0.818 488 E CB -1.304 28.431 29.700 0.059 0.000 0.741 488 E HN 0.598 nan 8.360 nan 0.000 0.477 489 F N 3.245 123.062 119.950 -0.221 0.000 2.053 489 F HA -0.233 4.300 4.527 0.009 0.000 0.292 489 F C 2.859 178.547 175.800 -0.186 0.000 1.125 489 F CA 2.059 59.967 58.000 -0.153 0.000 1.193 489 F CB -0.628 38.321 39.000 -0.086 0.000 0.996 489 F HN 0.058 nan 8.300 nan 0.000 0.470 490 S N -0.031 115.639 115.700 -0.050 0.000 2.381 490 S HA -0.391 4.084 4.470 0.009 0.000 0.230 490 S C 2.104 176.538 174.600 -0.278 0.000 1.052 490 S CA 1.860 59.996 58.200 -0.106 0.000 1.068 490 S CB -1.282 61.920 63.200 0.003 0.000 0.918 490 S HN 0.728 nan 8.310 nan 0.000 0.448 491 E N 1.324 121.260 120.200 -0.441 0.000 2.021 491 E HA -0.240 4.116 4.350 0.009 0.000 0.200 491 E C 2.277 178.692 176.600 -0.308 0.000 1.015 491 E CA 1.629 57.767 56.400 -0.436 0.000 0.824 491 E CB -0.234 29.098 29.700 -0.614 0.000 0.762 491 E HN 0.648 nan 8.360 nan 0.000 0.454 492 K N 0.150 120.360 120.400 -0.317 0.000 2.020 492 K HA -0.208 4.117 4.320 0.009 0.000 0.212 492 K C 2.345 178.758 176.600 -0.312 0.000 1.050 492 K CA 1.224 57.346 56.287 -0.275 0.000 0.929 492 K CB -0.424 31.922 32.500 -0.257 0.000 0.714 492 K HN 0.148 nan 8.250 nan 0.000 0.443 493 L N 2.211 123.167 121.223 -0.445 0.000 2.043 493 L HA -0.210 4.136 4.340 0.009 0.000 0.212 493 L C 1.473 178.191 176.870 -0.253 0.000 1.075 493 L CA 1.787 56.375 54.840 -0.421 0.000 0.752 493 L CB -0.646 41.077 42.059 -0.560 0.000 0.891 493 L HN 0.151 nan 8.230 nan 0.000 0.432 494 N N -0.470 118.111 118.700 -0.199 0.000 2.309 494 N HA -0.058 4.688 4.740 0.009 0.000 0.182 494 N C 1.690 177.139 175.510 -0.102 0.000 1.018 494 N CA 1.184 54.163 53.050 -0.118 0.000 0.876 494 N CB -0.348 38.082 38.487 -0.096 0.000 0.972 494 N HN 0.476 nan 8.380 nan 0.000 0.434 495 A N -0.304 122.440 122.820 -0.128 0.000 2.119 495 A HA 0.066 4.392 4.320 0.009 0.000 0.216 495 A C 1.607 179.140 177.584 -0.085 0.000 1.152 495 A CA 0.467 52.447 52.037 -0.096 0.000 0.708 495 A CB -0.209 18.729 19.000 -0.103 0.000 0.805 495 A HN 0.110 nan 8.150 nan 0.000 0.460 496 L N -1.172 119.979 121.223 -0.121 0.000 2.551 496 L HA 0.040 4.385 4.340 0.009 0.000 0.228 496 L C 0.667 177.507 176.870 -0.051 0.000 1.153 496 L CA 0.810 55.574 54.840 -0.126 0.000 0.851 496 L CB -1.085 40.845 42.059 -0.215 0.000 0.959 496 L HN 0.537 nan 8.230 nan 0.000 0.451 497 Q N -0.033 119.755 119.800 -0.020 0.000 2.436 497 Q HA -0.197 4.149 4.340 0.009 0.000 0.362 497 Q C -0.761 175.306 176.000 0.112 0.000 1.423 497 Q CA 0.599 56.427 55.803 0.042 0.000 1.014 497 Q CB -0.846 27.930 28.738 0.063 0.000 1.177 497 Q HN 0.279 nan 8.270 nan 0.000 0.324 498 L N 0.423 121.682 121.223 0.061 0.000 2.387 498 L HA 0.632 4.977 4.340 0.009 0.000 0.266 498 L C 0.711 177.642 176.870 0.102 0.000 1.059 498 L CA -0.355 54.538 54.840 0.088 0.000 0.801 498 L CB 1.668 43.736 42.059 0.014 0.000 1.223 498 L HN 0.557 nan 8.230 nan 0.000 0.456 499 S N -0.597 115.178 115.700 0.126 0.000 2.586 499 S HA 0.104 4.580 4.470 0.009 0.000 0.274 499 S C 0.403 175.053 174.600 0.083 0.000 1.281 499 S CA -0.580 57.673 58.200 0.089 0.000 1.035 499 S CB 1.275 64.528 63.200 0.088 0.000 0.962 499 S HN 0.596 nan 8.310 nan 0.000 0.512 500 D N 1.974 122.415 120.400 0.069 0.000 2.158 500 D HA -0.127 4.518 4.640 0.009 0.000 0.197 500 D C 1.722 178.078 176.300 0.093 0.000 0.995 500 D CA 1.704 55.749 54.000 0.075 0.000 0.846 500 D CB -0.134 40.702 40.800 0.061 0.000 0.941 500 D HN 0.764 nan 8.370 nan 0.000 0.456 501 E N 0.448 120.699 120.200 0.085 0.000 2.021 501 E HA -0.240 4.116 4.350 0.009 0.000 0.200 501 E C 2.043 178.712 176.600 0.114 0.000 1.015 501 E CA 1.403 57.857 56.400 0.089 0.000 0.824 501 E CB -0.067 29.677 29.700 0.073 0.000 0.762 501 E HN 0.452 nan 8.360 nan 0.000 0.454 502 E N 0.181 120.453 120.200 0.119 0.000 2.038 502 E HA -0.232 4.123 4.350 0.009 0.000 0.195 502 E C 2.045 178.750 176.600 0.175 0.000 1.000 502 E CA 1.213 57.694 56.400 0.135 0.000 0.803 502 E CB -0.243 29.526 29.700 0.115 0.000 0.750 502 E HN 0.143 nan 8.360 nan 0.000 0.448 503 M N 1.382 121.078 119.600 0.160 0.000 2.202 503 M HA -0.160 4.326 4.480 0.009 0.000 0.262 503 M C 2.252 178.690 176.300 0.231 0.000 1.063 503 M CA 1.656 57.081 55.300 0.208 0.000 1.097 503 M CB -0.482 32.198 32.600 0.134 0.000 1.382 503 M HN 0.091 nan 8.290 nan 0.000 0.413 504 S N -0.598 115.222 115.700 0.200 0.000 2.348 504 S HA -0.052 4.423 4.470 0.009 0.000 0.219 504 S C 2.033 176.816 174.600 0.305 0.000 1.033 504 S CA 0.794 59.152 58.200 0.263 0.000 0.974 504 S CB -0.643 62.726 63.200 0.282 0.000 0.868 504 S HN 0.578 nan 8.310 nan 0.000 0.459 505 L N 0.089 121.446 121.223 0.224 0.000 2.089 505 L HA -0.105 4.241 4.340 0.009 0.000 0.213 505 L C 2.428 179.437 176.870 0.230 0.000 1.079 505 L CA 2.073 57.027 54.840 0.191 0.000 0.758 505 L CB -0.569 41.588 42.059 0.163 0.000 0.891 505 L HN 0.473 nan 8.230 nan 0.000 0.433 506 F N 0.637 120.642 119.950 0.092 0.000 2.060 506 F HA -0.220 4.312 4.527 0.009 0.000 0.295 506 F C 2.497 178.335 175.800 0.063 0.000 1.120 506 F CA 2.172 60.205 58.000 0.055 0.000 1.205 506 F CB -0.928 38.084 39.000 0.020 0.000 0.986 506 F HN -0.077 nan 8.300 nan 0.000 0.470 507 T N 0.950 115.385 114.554 -0.199 0.000 2.653 507 T HA -0.260 4.096 4.350 0.009 0.000 0.268 507 T C 2.096 176.723 174.700 -0.121 0.000 1.035 507 T CA 2.008 63.893 62.100 -0.358 0.000 1.154 507 T CB -0.943 67.713 68.868 -0.352 0.000 0.862 507 T HN 0.399 nan 8.240 nan 0.000 0.441 508 A N 0.168 123.121 122.820 0.222 0.000 2.066 508 A HA 0.086 4.412 4.320 0.009 0.000 0.218 508 A C 2.467 180.088 177.584 0.062 0.000 1.157 508 A CA 0.745 52.937 52.037 0.257 0.000 0.670 508 A CB -0.479 18.593 19.000 0.119 0.000 0.804 508 A HN 0.388 nan 8.150 nan 0.000 0.453 509 V N -0.689 119.239 119.914 0.023 0.000 2.591 509 V HA -0.144 3.981 4.120 0.009 0.000 0.249 509 V C 2.502 178.571 176.094 -0.040 0.000 1.053 509 V CA 1.639 63.956 62.300 0.027 0.000 1.068 509 V CB -0.138 31.748 31.823 0.105 0.000 0.689 509 V HN 0.369 nan 8.190 nan 0.000 0.462 510 V N 0.184 119.982 119.914 -0.193 0.000 2.427 510 V HA -0.203 3.922 4.120 0.009 0.000 0.248 510 V C 2.362 178.396 176.094 -0.100 0.000 1.051 510 V CA 2.065 64.236 62.300 -0.216 0.000 1.048 510 V CB -0.479 31.081 31.823 -0.438 0.000 0.666 510 V HN 0.584 nan 8.190 nan 0.000 0.456 511 L N 0.372 121.550 121.223 -0.075 0.000 2.093 511 L HA -0.008 4.337 4.340 0.009 0.000 0.208 511 L C 1.952 178.852 176.870 0.050 0.000 1.085 511 L CA 1.980 56.811 54.840 -0.014 0.000 0.755 511 L CB -0.381 41.674 42.059 -0.006 0.000 0.904 511 L HN 0.140 nan 8.230 nan 0.000 0.435 512 V N -0.411 119.542 119.914 0.064 0.000 3.620 512 V HA 0.098 4.223 4.120 0.009 0.000 0.286 512 V C 1.658 177.798 176.094 0.077 0.000 1.288 512 V CA 0.992 63.361 62.300 0.115 0.000 1.178 512 V CB -0.667 31.240 31.823 0.140 0.000 0.986 512 V HN 0.468 nan 8.190 nan 0.000 0.431 513 S N 0.224 115.952 115.700 0.046 0.000 2.539 513 S HA 0.450 4.925 4.470 0.009 0.000 0.221 513 S C 1.220 175.841 174.600 0.034 0.000 0.987 513 S CA 0.252 58.475 58.200 0.038 0.000 0.929 513 S CB 0.349 63.565 63.200 0.025 0.000 0.832 513 S HN 0.592 nan 8.310 nan 0.000 0.492 514 A N 1.934 124.776 122.820 0.037 0.000 2.433 514 A HA 0.178 4.503 4.320 0.009 0.000 0.250 514 A C 0.344 177.947 177.584 0.031 0.000 1.113 514 A CA -0.251 51.806 52.037 0.033 0.000 0.794 514 A CB -0.111 18.912 19.000 0.038 0.000 1.067 514 A HN 0.266 nan 8.150 nan 0.000 0.510 515 D N -0.638 119.776 120.400 0.024 0.000 2.502 515 D HA -0.013 4.632 4.640 0.009 0.000 0.249 515 D C 1.120 177.433 176.300 0.022 0.000 1.188 515 D CA 0.472 54.483 54.000 0.019 0.000 0.890 515 D CB 0.194 41.000 40.800 0.010 0.000 1.140 515 D HN 0.454 nan 8.370 nan 0.000 0.505 516 R N 2.158 122.673 120.500 0.025 0.000 2.328 516 R HA -0.099 4.247 4.340 0.009 0.000 0.207 516 R C 2.184 178.502 176.300 0.030 0.000 1.056 516 R CA 0.624 56.742 56.100 0.029 0.000 1.016 516 R CB -0.054 30.263 30.300 0.029 0.000 0.872 516 R HN 0.381 nan 8.270 nan 0.000 0.471 517 S N -0.332 115.382 115.700 0.024 0.000 2.380 517 S HA -0.177 4.298 4.470 0.009 0.000 0.229 517 S C 1.540 176.164 174.600 0.040 0.000 1.050 517 S CA 1.695 59.910 58.200 0.025 0.000 1.100 517 S CB -0.308 62.901 63.200 0.014 0.000 0.984 517 S HN 0.574 nan 8.310 nan 0.000 0.434 518 G N 0.442 109.260 108.800 0.030 0.000 3.474 518 G HA2 0.447 4.412 3.960 0.009 0.000 0.269 518 G HA3 0.447 4.412 3.960 0.009 0.000 0.269 518 G C -0.191 174.756 174.900 0.077 0.000 1.339 518 G CA -0.268 44.856 45.100 0.039 0.000 1.258 518 G HN 0.457 nan 8.290 nan 0.000 0.560 519 I N -0.715 119.924 120.570 0.116 0.000 2.545 519 I HA 0.260 4.435 4.170 0.009 0.000 0.292 519 I C 0.787 176.977 176.117 0.122 0.000 1.040 519 I CA -0.596 60.782 61.300 0.131 0.000 1.068 519 I CB 2.684 40.722 38.000 0.064 0.000 1.251 519 I HN 0.116 nan 8.210 nan 0.000 0.424 520 E N 2.744 123.020 120.200 0.128 0.000 2.075 520 E HA -0.007 4.348 4.350 0.009 0.000 0.190 520 E C 0.305 176.908 176.600 0.005 0.000 0.969 520 E CA 0.664 57.075 56.400 0.019 0.000 0.815 520 E CB 0.268 29.937 29.700 -0.051 0.000 0.776 520 E HN 0.334 nan 8.360 nan 0.000 0.457 521 N N 0.586 119.294 118.700 0.014 0.000 2.816 521 N HA 0.064 4.809 4.740 0.009 0.000 0.236 521 N C 0.353 175.871 175.510 0.013 0.000 1.076 521 N CA -0.046 53.007 53.050 0.005 0.000 0.902 521 N CB 1.298 39.783 38.487 -0.004 0.000 1.149 521 N HN -0.151 nan 8.380 nan 0.000 0.506 522 V N 1.856 121.779 119.914 0.016 0.000 2.720 522 V HA -0.152 3.974 4.120 0.009 0.000 0.256 522 V C 1.567 177.673 176.094 0.019 0.000 1.082 522 V CA 1.245 63.557 62.300 0.021 0.000 1.101 522 V CB -0.515 31.320 31.823 0.021 0.000 0.693 522 V HN 0.470 nan 8.190 nan 0.000 0.479 523 N N 1.006 119.715 118.700 0.014 0.000 2.173 523 N HA -0.110 4.635 4.740 0.009 0.000 0.184 523 N C 2.156 177.674 175.510 0.014 0.000 1.025 523 N CA 1.474 54.532 53.050 0.014 0.000 0.852 523 N CB -0.403 38.090 38.487 0.010 0.000 0.998 523 N HN 0.596 nan 8.380 nan 0.000 0.427 524 S N -0.077 115.627 115.700 0.008 0.000 2.387 524 S HA -0.144 4.331 4.470 0.009 0.000 0.230 524 S C 2.036 176.643 174.600 0.012 0.000 1.035 524 S CA 1.240 59.443 58.200 0.005 0.000 1.014 524 S CB -0.870 62.325 63.200 -0.008 0.000 0.836 524 S HN 0.054 nan 8.310 nan 0.000 0.466 525 V N 2.157 122.081 119.914 0.017 0.000 2.255 525 V HA -0.082 4.044 4.120 0.009 0.000 0.243 525 V C 2.708 178.827 176.094 0.041 0.000 1.038 525 V CA 2.027 64.346 62.300 0.030 0.000 1.008 525 V CB -0.830 31.012 31.823 0.032 0.000 0.645 525 V HN 0.497 nan 8.190 nan 0.000 0.449 526 E N -0.202 120.020 120.200 0.036 0.000 2.331 526 E HA -0.174 4.181 4.350 0.009 0.000 0.199 526 E C 2.051 178.676 176.600 0.042 0.000 1.008 526 E CA 1.138 57.562 56.400 0.040 0.000 0.843 526 E CB -0.179 29.541 29.700 0.034 0.000 0.761 526 E HN 0.618 nan 8.360 nan 0.000 0.507 527 A N 0.384 123.226 122.820 0.037 0.000 1.911 527 A HA -0.031 4.295 4.320 0.009 0.000 0.212 527 A C 1.965 179.575 177.584 0.044 0.000 1.189 527 A CA 0.217 52.276 52.037 0.037 0.000 0.639 527 A CB -0.317 18.699 19.000 0.027 0.000 0.839 527 A HN 0.233 nan 8.150 nan 0.000 0.449 528 L N 0.936 122.187 121.223 0.047 0.000 1.997 528 L HA -0.295 4.051 4.340 0.009 0.000 0.216 528 L C 2.609 179.522 176.870 0.073 0.000 1.074 528 L CA 3.039 57.916 54.840 0.062 0.000 0.763 528 L CB -1.075 41.031 42.059 0.077 0.000 0.890 528 L HN 0.683 nan 8.230 nan 0.000 0.434 529 Q N -1.060 118.785 119.800 0.075 0.000 2.226 529 Q HA -0.233 4.113 4.340 0.009 0.000 0.204 529 Q C 1.818 177.867 176.000 0.082 0.000 0.975 529 Q CA 2.042 57.892 55.803 0.080 0.000 0.866 529 Q CB -0.353 28.429 28.738 0.073 0.000 0.915 529 Q HN 0.685 nan 8.270 nan 0.000 0.440 530 E N -0.505 119.739 120.200 0.073 0.000 2.442 530 E HA -0.011 4.345 4.350 0.009 0.000 0.195 530 E C 1.313 177.957 176.600 0.073 0.000 1.030 530 E CA 0.744 57.190 56.400 0.076 0.000 0.869 530 E CB 0.398 30.135 29.700 0.062 0.000 0.857 530 E HN 0.306 nan 8.360 nan 0.000 0.505 531 T N 0.037 114.630 114.554 0.066 0.000 3.009 531 T HA 0.081 4.436 4.350 0.009 0.000 0.258 531 T C 1.585 176.328 174.700 0.070 0.000 1.063 531 T CA 0.360 62.495 62.100 0.058 0.000 1.139 531 T CB 0.134 69.031 68.868 0.048 0.000 0.890 531 T HN 0.084 nan 8.240 nan 0.000 0.471 532 L N 0.095 121.367 121.223 0.082 0.000 2.156 532 L HA 0.080 4.425 4.340 0.009 0.000 0.208 532 L C 2.140 179.093 176.870 0.137 0.000 1.095 532 L CA 0.908 55.805 54.840 0.095 0.000 0.770 532 L CB -0.266 41.847 42.059 0.091 0.000 0.914 532 L HN 0.271 nan 8.230 nan 0.000 0.439 533 I N -1.115 119.549 120.570 0.156 0.000 2.339 533 I HA -0.189 3.986 4.170 0.009 0.000 0.245 533 I C 2.741 178.994 176.117 0.226 0.000 1.096 533 I CA 0.706 62.154 61.300 0.247 0.000 1.408 533 I CB -0.216 37.934 38.000 0.250 0.000 1.092 533 I HN 0.115 nan 8.210 nan 0.000 0.423 534 R N 0.868 121.443 120.500 0.126 0.000 2.168 534 R HA -0.332 4.013 4.340 0.009 0.000 0.242 534 R C 2.246 178.567 176.300 0.035 0.000 1.123 534 R CA 2.480 58.612 56.100 0.054 0.000 0.928 534 R CB -0.645 29.681 30.300 0.045 0.000 0.873 534 R HN 0.428 nan 8.270 nan 0.000 0.434 535 A N 0.556 123.411 122.820 0.059 0.000 1.978 535 A HA -0.177 4.149 4.320 0.009 0.000 0.220 535 A C 2.060 179.696 177.584 0.087 0.000 1.170 535 A CA 1.400 53.472 52.037 0.058 0.000 0.636 535 A CB -0.462 18.574 19.000 0.060 0.000 0.810 535 A HN 0.419 nan 8.150 nan 0.000 0.448 536 L N -0.779 120.537 121.223 0.154 0.000 2.109 536 L HA 0.003 4.349 4.340 0.009 0.000 0.207 536 L C 2.345 179.348 176.870 0.221 0.000 1.086 536 L CA 1.735 56.711 54.840 0.226 0.000 0.760 536 L CB -0.474 41.773 42.059 0.313 0.000 0.910 536 L HN 0.368 nan 8.230 nan 0.000 0.437 537 R N -0.634 119.911 120.500 0.075 0.000 2.075 537 R HA -0.179 4.167 4.340 0.009 0.000 0.230 537 R C 2.316 178.496 176.300 -0.200 0.000 1.140 537 R CA 2.373 58.193 56.100 -0.465 0.000 0.928 537 R CB -0.714 29.023 30.300 -0.939 0.000 0.834 537 R HN 0.645 nan 8.270 nan 0.000 0.429 538 T N 0.224 114.707 114.554 -0.120 0.000 2.720 538 T HA -0.200 4.155 4.350 0.009 0.000 0.268 538 T C 1.960 176.656 174.700 -0.007 0.000 1.037 538 T CA 1.472 63.534 62.100 -0.063 0.000 1.144 538 T CB -0.525 68.320 68.868 -0.039 0.000 0.864 538 T HN 0.256 nan 8.240 nan 0.000 0.444 539 L N 1.493 122.733 121.223 0.029 0.000 1.990 539 L HA 0.041 4.387 4.340 0.009 0.000 0.213 539 L C 2.449 179.374 176.870 0.092 0.000 1.072 539 L CA 1.720 56.596 54.840 0.061 0.000 0.755 539 L CB -0.872 41.236 42.059 0.082 0.000 0.889 539 L HN 0.406 nan 8.230 nan 0.000 0.432 540 I N -0.867 119.771 120.570 0.113 0.000 2.530 540 I HA -0.292 3.884 4.170 0.009 0.000 0.257 540 I C 2.379 178.602 176.117 0.176 0.000 1.179 540 I CA 1.287 62.692 61.300 0.176 0.000 1.440 540 I CB -0.437 37.612 38.000 0.082 0.000 1.087 540 I HN 0.422 nan 8.210 nan 0.000 0.440 541 M N 0.076 119.720 119.600 0.075 0.000 2.419 541 M HA -0.110 4.376 4.480 0.009 0.000 0.264 541 M C 2.261 178.583 176.300 0.037 0.000 1.082 541 M CA 1.046 56.371 55.300 0.041 0.000 1.119 541 M CB -0.239 32.352 32.600 -0.016 0.000 1.398 541 M HN 0.157 nan 8.290 nan 0.000 0.453 542 K N 0.664 121.086 120.400 0.037 0.000 2.211 542 K HA -0.036 4.289 4.320 0.009 0.000 0.201 542 K C 0.871 177.469 176.600 -0.003 0.000 1.052 542 K CA 1.065 57.360 56.287 0.014 0.000 0.973 542 K CB 0.164 32.670 32.500 0.010 0.000 0.766 542 K HN 0.308 nan 8.250 nan 0.000 0.466 543 N N -0.396 118.308 118.700 0.007 0.000 2.402 543 N HA -0.010 4.736 4.740 0.009 0.000 0.174 543 N C -0.164 175.170 175.510 -0.294 0.000 1.027 543 N CA 0.597 53.580 53.050 -0.112 0.000 0.891 543 N CB 0.325 38.766 38.487 -0.077 0.000 1.016 543 N HN 0.181 nan 8.380 nan 0.000 0.439 544 H N -0.610 118.459 119.070 -0.002 0.000 2.348 544 H HA 0.227 4.788 4.556 0.009 0.000 0.232 544 H C -1.990 173.335 175.328 -0.006 0.000 1.419 544 H CA -1.395 54.651 56.048 -0.004 0.000 1.416 544 H CB 1.424 31.186 29.762 -0.001 0.000 1.510 544 H HN 0.161 nan 8.280 nan 0.000 0.507 545 P HA -0.087 nan 4.420 nan 0.000 0.216 545 P C 0.831 178.149 177.300 0.030 0.000 1.153 545 P CA 1.021 64.138 63.100 0.029 0.000 0.844 545 P CB 0.495 32.197 31.700 0.003 0.000 0.787 546 N N -0.593 118.127 118.700 0.032 0.000 2.458 546 N HA 0.103 4.848 4.740 0.009 0.000 0.274 546 N C -0.535 174.998 175.510 0.038 0.000 1.242 546 N CA 0.125 53.190 53.050 0.026 0.000 0.904 546 N CB -0.084 38.411 38.487 0.014 0.000 1.206 546 N HN 0.070 nan 8.380 nan 0.000 0.510 547 E N -0.848 119.389 120.200 0.062 0.000 3.729 547 E HA 0.328 4.683 4.350 0.009 0.000 0.195 547 E C 0.836 177.462 176.600 0.043 0.000 1.005 547 E CA -0.247 56.191 56.400 0.063 0.000 1.356 547 E CB 0.464 30.234 29.700 0.117 0.000 1.138 547 E HN 0.188 nan 8.360 nan 0.000 0.450 548 A N 0.925 123.765 122.820 0.034 0.000 1.917 548 A HA -0.307 4.019 4.320 0.009 0.000 0.219 548 A C 2.268 179.882 177.584 0.051 0.000 1.182 548 A CA 2.348 54.403 52.037 0.030 0.000 0.633 548 A CB -0.780 18.229 19.000 0.015 0.000 0.819 548 A HN 0.437 nan 8.150 nan 0.000 0.448 549 S N 0.367 116.087 115.700 0.034 0.000 2.389 549 S HA -0.270 4.205 4.470 0.009 0.000 0.231 549 S C 1.875 176.486 174.600 0.018 0.000 1.052 549 S CA 1.731 59.949 58.200 0.030 0.000 1.053 549 S CB -0.996 62.205 63.200 0.002 0.000 0.886 549 S HN 0.530 nan 8.310 nan 0.000 0.456 550 I N 0.642 121.195 120.570 -0.027 0.000 2.161 550 I HA -0.287 3.889 4.170 0.009 0.000 0.246 550 I C 2.257 178.321 176.117 -0.088 0.000 1.048 550 I CA 2.393 63.627 61.300 -0.110 0.000 1.314 550 I CB -0.664 37.205 38.000 -0.219 0.000 1.014 550 I HN 0.403 nan 8.210 nan 0.000 0.418 551 F N 1.644 121.509 119.950 -0.142 0.000 2.011 551 F HA -0.332 4.200 4.527 0.009 0.000 0.296 551 F C 2.702 178.447 175.800 -0.092 0.000 1.144 551 F CA 2.565 60.501 58.000 -0.107 0.000 1.185 551 F CB -0.632 38.334 39.000 -0.057 0.000 0.961 551 F HN -0.091 nan 8.300 nan 0.000 0.485 552 T N 0.683 115.247 114.554 0.017 0.000 2.822 552 T HA -0.218 4.137 4.350 0.009 0.000 0.270 552 T C 1.777 176.382 174.700 -0.159 0.000 1.064 552 T CA 1.656 63.703 62.100 -0.088 0.000 1.131 552 T CB -0.313 68.587 68.868 0.053 0.000 0.858 552 T HN 0.302 nan 8.240 nan 0.000 0.483 553 K N 0.425 120.731 120.400 -0.156 0.000 2.288 553 K HA 0.158 4.484 4.320 0.009 0.000 0.201 553 K C 2.044 178.507 176.600 -0.229 0.000 1.048 553 K CA 0.582 56.771 56.287 -0.165 0.000 0.956 553 K CB -0.083 32.321 32.500 -0.161 0.000 0.746 553 K HN 0.341 nan 8.250 nan 0.000 0.461 554 L N 0.812 121.835 121.223 -0.333 0.000 2.240 554 L HA -0.054 4.291 4.340 0.009 0.000 0.211 554 L C 2.000 178.749 176.870 -0.202 0.000 1.106 554 L CA 0.677 55.266 54.840 -0.418 0.000 0.793 554 L CB -0.181 41.501 42.059 -0.630 0.000 0.927 554 L HN 0.197 nan 8.230 nan 0.000 0.446 555 L N -0.691 120.372 121.223 -0.266 0.000 2.313 555 L HA -0.128 4.217 4.340 0.009 0.000 0.214 555 L C 2.256 179.091 176.870 -0.057 0.000 1.119 555 L CA 0.688 55.431 54.840 -0.162 0.000 0.809 555 L CB -0.185 41.731 42.059 -0.239 0.000 0.933 555 L HN 0.324 nan 8.230 nan 0.000 0.449 556 L N -0.655 120.527 121.223 -0.068 0.000 2.270 556 L HA -0.065 4.280 4.340 0.009 0.000 0.210 556 L C 2.497 179.385 176.870 0.031 0.000 1.104 556 L CA 0.413 55.241 54.840 -0.020 0.000 0.804 556 L CB -0.314 41.722 42.059 -0.038 0.000 0.937 556 L HN 0.161 nan 8.230 nan 0.000 0.450 557 K N 0.569 120.994 120.400 0.042 0.000 2.211 557 K HA -0.132 4.193 4.320 0.009 0.000 0.204 557 K C 2.015 178.759 176.600 0.239 0.000 1.047 557 K CA 1.184 57.576 56.287 0.175 0.000 0.935 557 K CB -0.281 32.343 32.500 0.208 0.000 0.728 557 K HN 0.340 nan 8.250 nan 0.000 0.452 558 L N 0.941 122.262 121.223 0.163 0.000 2.005 558 L HA -0.132 4.213 4.340 0.009 0.000 0.207 558 L C -0.576 176.348 176.870 0.091 0.000 1.072 558 L CA 1.204 56.121 54.840 0.130 0.000 0.744 558 L CB -1.628 40.485 42.059 0.089 0.000 0.895 558 L HN 0.080 nan 8.230 nan 0.000 0.433 559 P HA -0.152 nan 4.420 nan 0.000 0.218 559 P C 0.614 177.953 177.300 0.064 0.000 1.148 559 P CA 1.426 64.559 63.100 0.055 0.000 0.822 559 P CB -0.040 31.685 31.700 0.043 0.000 0.784 560 D N -0.542 119.913 120.400 0.093 0.000 2.178 560 D HA -0.059 4.586 4.640 0.009 0.000 0.202 560 D C 2.131 178.468 176.300 0.062 0.000 0.974 560 D CA 0.702 54.764 54.000 0.104 0.000 0.841 560 D CB -0.747 40.160 40.800 0.179 0.000 0.953 560 D HN 0.156 nan 8.370 nan 0.000 0.478 561 L N 0.043 121.298 121.223 0.053 0.000 2.056 561 L HA -0.147 4.198 4.340 0.009 0.000 0.207 561 L C 2.474 179.370 176.870 0.043 0.000 1.078 561 L CA 0.844 55.665 54.840 -0.032 0.000 0.749 561 L CB -0.123 41.930 42.059 -0.010 0.000 0.901 561 L HN -0.036 nan 8.230 nan 0.000 0.433 562 R N 0.083 120.617 120.500 0.056 0.000 2.070 562 R HA -0.136 4.210 4.340 0.009 0.000 0.233 562 R C 2.380 178.707 176.300 0.046 0.000 1.137 562 R CA 2.061 58.195 56.100 0.057 0.000 0.945 562 R CB -0.539 29.784 30.300 0.039 0.000 0.845 562 R HN 0.167 nan 8.270 nan 0.000 0.430 563 S N 0.860 116.580 115.700 0.035 0.000 2.374 563 S HA -0.147 4.328 4.470 0.009 0.000 0.227 563 S C 1.835 176.441 174.600 0.011 0.000 1.037 563 S CA 1.603 59.809 58.200 0.011 0.000 1.024 563 S CB -0.412 62.799 63.200 0.018 0.000 0.861 563 S HN 0.308 nan 8.310 nan 0.000 0.456 564 L N 1.262 122.539 121.223 0.090 0.000 2.131 564 L HA -0.164 4.182 4.340 0.009 0.000 0.210 564 L C 2.315 179.395 176.870 0.349 0.000 1.092 564 L CA 1.170 56.156 54.840 0.243 0.000 0.759 564 L CB -0.833 41.356 42.059 0.216 0.000 0.903 564 L HN 0.431 nan 8.230 nan 0.000 0.435 565 N N 0.281 119.126 118.700 0.241 0.000 2.047 565 N HA -0.140 4.605 4.740 0.009 0.000 0.193 565 N C 1.367 176.755 175.510 -0.204 0.000 1.055 565 N CA 1.111 54.172 53.050 0.019 0.000 0.847 565 N CB 0.145 38.695 38.487 0.104 0.000 1.038 565 N HN 0.296 nan 8.380 nan 0.000 0.427 566 N N 0.270 118.902 118.700 -0.112 0.000 2.571 566 N HA -0.091 4.654 4.740 0.009 0.000 0.189 566 N C 0.927 176.339 175.510 -0.162 0.000 1.154 566 N CA 0.598 53.571 53.050 -0.129 0.000 0.907 566 N CB 0.144 38.584 38.487 -0.079 0.000 0.977 566 N HN 0.425 nan 8.380 nan 0.000 0.449 567 M N -0.751 118.718 119.600 -0.220 0.000 2.538 567 M HA 0.122 4.607 4.480 0.009 0.000 0.259 567 M C 0.361 176.373 176.300 -0.480 0.000 1.217 567 M CA 0.729 55.813 55.300 -0.359 0.000 1.131 567 M CB 0.577 32.911 32.600 -0.445 0.000 1.382 567 M HN 0.025 nan 8.290 nan 0.000 0.520 568 H N -1.648 117.380 119.070 -0.069 0.000 3.052 568 H HA 0.375 4.937 4.556 0.009 0.000 0.257 568 H C 1.685 176.822 175.328 -0.318 0.000 1.193 568 H CA 0.762 56.782 56.048 -0.046 0.000 1.072 568 H CB 0.051 29.921 29.762 0.180 0.000 1.685 568 H HN 0.374 nan 8.280 nan 0.000 0.630 569 S N 0.846 116.188 115.700 -0.597 0.000 2.355 569 S HA -0.152 4.324 4.470 0.009 0.000 0.222 569 S C 1.799 176.169 174.600 -0.383 0.000 1.031 569 S CA 1.135 58.738 58.200 -0.994 0.000 0.993 569 S CB -0.063 62.606 63.200 -0.885 0.000 0.859 569 S HN 0.309 nan 8.310 nan 0.000 0.453 570 E N 1.769 121.846 120.200 -0.206 0.000 2.153 570 E HA -0.130 4.225 4.350 0.009 0.000 0.194 570 E C 1.395 178.009 176.600 0.022 0.000 0.988 570 E CA 1.276 57.629 56.400 -0.079 0.000 0.811 570 E CB -0.179 29.477 29.700 -0.073 0.000 0.746 570 E HN 0.823 nan 8.360 nan 0.000 0.466 571 E N 0.103 120.341 120.200 0.064 0.000 2.335 571 E HA -0.013 4.342 4.350 0.009 0.000 0.191 571 E C 0.987 177.884 176.600 0.494 0.000 1.150 571 E CA 0.186 56.706 56.400 0.201 0.000 1.001 571 E CB 0.194 30.000 29.700 0.176 0.000 1.127 571 E HN 0.267 nan 8.360 nan 0.000 0.462 572 L N -1.105 120.344 121.223 0.376 0.000 2.603 572 L HA 0.087 4.432 4.340 0.009 0.000 0.189 572 L C 1.472 178.516 176.870 0.290 0.000 1.082 572 L CA -0.067 54.885 54.840 0.186 0.000 0.921 572 L CB -0.096 41.834 42.059 -0.216 0.000 1.694 572 L HN 0.118 nan 8.230 nan 0.000 0.491 573 L N 1.160 122.478 121.223 0.159 0.000 2.549 573 L HA 0.024 4.370 4.340 0.009 0.000 0.229 573 L C 1.347 178.340 176.870 0.206 0.000 1.158 573 L CA 0.733 55.660 54.840 0.145 0.000 0.842 573 L CB -0.347 41.737 42.059 0.041 0.000 0.952 573 L HN 0.209 nan 8.230 nan 0.000 0.452 574 A N -1.717 121.270 122.820 0.278 0.000 3.245 574 A HA 0.430 4.756 4.320 0.009 0.000 0.282 574 A C 0.345 177.968 177.584 0.065 0.000 1.417 574 A CA -0.230 51.884 52.037 0.128 0.000 1.149 574 A CB -0.613 18.384 19.000 -0.004 0.000 1.155 574 A HN 0.268 nan 8.150 nan 0.000 0.602 575 F N -0.010 119.987 119.950 0.078 0.000 2.834 575 F HA 0.188 4.720 4.527 0.007 0.000 0.332 575 F C 1.205 177.043 175.800 0.064 0.000 1.056 575 F CA -0.050 58.007 58.000 0.094 0.000 1.178 575 F CB 0.405 39.497 39.000 0.153 0.000 1.037 575 F HN 0.210 nan 8.300 nan 0.000 0.580 576 K N 0.000 120.522 120.400 0.204 0.000 2.780 576 K HA 0.000 4.325 4.320 0.009 0.000 0.191 576 K CA 0.000 56.359 56.287 0.121 0.000 0.838 576 K CB 0.000 32.559 32.500 0.099 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543