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 1it3_1_C DATA FIRST_RESID 401 DATA SEQUENCE PIIDQGPLPT LTDGDKKAIN KIWPKIYKEY EQYSLNILLR FLKCFPQAQA DATA SEQUENCE SFPKFSTKKS NLEQDPEVKH QAVVIFNKVN EIINSMDNQE EIIKSLKDLS DATA SEQUENCE QKHKTVFKVD SIWFKELSSI FVSTIDGGAE FEKLFSIICI LLRSAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P C 0.000 177.331 177.300 0.052 0.000 1.155 401 P CA 0.000 63.128 63.100 0.047 0.000 0.800 401 P CB 0.000 31.722 31.700 0.037 0.000 0.726 402 I N 0.761 121.362 120.570 0.052 0.000 2.378 402 I HA 0.476 4.657 4.170 0.018 0.000 0.291 402 I C -0.233 175.908 176.117 0.041 0.000 0.992 402 I CA -0.602 60.733 61.300 0.058 0.000 1.154 402 I CB 1.139 39.179 38.000 0.067 0.000 1.315 402 I HN 0.189 nan 8.210 nan 0.000 0.448 403 I N 5.213 125.804 120.570 0.035 0.000 2.797 403 I HA 0.279 4.460 4.170 0.018 0.000 0.307 403 I C -0.099 176.027 176.117 0.015 0.000 1.033 403 I CA -0.113 61.198 61.300 0.018 0.000 1.071 403 I CB 2.001 40.006 38.000 0.008 0.000 1.255 403 I HN 0.639 nan 8.210 nan 0.000 0.445 404 D N 1.872 122.275 120.400 0.005 0.000 2.556 404 D HA 0.142 4.793 4.640 0.018 0.000 0.237 404 D C -0.270 176.025 176.300 -0.009 0.000 1.296 404 D CA -0.060 53.941 54.000 0.001 0.000 0.807 404 D CB 0.446 41.259 40.800 0.021 0.000 1.084 404 D HN 0.386 nan 8.370 nan 0.000 0.510 405 Q N -0.251 119.544 119.800 -0.009 0.000 2.340 405 Q HA 0.590 4.941 4.340 0.018 0.000 0.276 405 Q C -0.477 175.517 176.000 -0.010 0.000 1.048 405 Q CA -0.618 55.179 55.803 -0.009 0.000 0.832 405 Q CB 2.921 31.654 28.738 -0.009 0.000 1.373 405 Q HN 0.277 nan 8.270 nan 0.000 0.409 406 G N 1.972 110.765 108.800 -0.011 0.000 2.353 406 G HA2 -0.038 3.933 3.960 0.018 0.000 0.615 406 G HA3 -0.038 3.933 3.960 0.018 0.000 0.615 406 G C -2.918 171.971 174.900 -0.018 0.000 1.280 406 G CA -1.078 44.014 45.100 -0.013 0.000 1.000 406 G HN 0.468 nan 8.290 nan 0.000 0.516 407 P HA 0.468 nan 4.420 nan 0.000 0.275 407 P C -0.284 176.998 177.300 -0.029 0.000 1.227 407 P CA -0.485 62.601 63.100 -0.023 0.000 0.781 407 P CB 1.044 32.731 31.700 -0.020 0.000 0.906 408 L N 6.007 127.208 121.223 -0.036 0.000 2.562 408 L HA 0.185 4.536 4.340 0.018 0.000 0.271 408 L C -1.761 175.081 176.870 -0.046 0.000 1.167 408 L CA -1.209 53.603 54.840 -0.046 0.000 0.917 408 L CB -1.028 40.998 42.059 -0.053 0.000 1.187 408 L HN 0.354 nan 8.230 nan 0.000 0.482 409 P HA 0.321 nan 4.420 nan 0.000 0.274 409 P C -0.935 176.330 177.300 -0.060 0.000 1.246 409 P CA -0.443 62.629 63.100 -0.047 0.000 0.795 409 P CB 0.554 32.228 31.700 -0.043 0.000 1.006 410 T N 1.796 116.316 114.554 -0.057 0.000 2.797 410 T HA 0.311 4.672 4.350 0.018 0.000 0.279 410 T C -0.223 174.432 174.700 -0.073 0.000 0.991 410 T CA -0.535 61.526 62.100 -0.065 0.000 0.979 410 T CB 0.492 69.327 68.868 -0.055 0.000 0.943 410 T HN 0.088 nan 8.240 nan 0.000 0.444 411 L N 4.823 125.991 121.223 -0.091 0.000 2.433 411 L HA 0.259 4.610 4.340 0.018 0.000 0.275 411 L C 1.271 178.089 176.870 -0.087 0.000 1.128 411 L CA 0.137 54.914 54.840 -0.104 0.000 0.875 411 L CB -0.164 41.813 42.059 -0.136 0.000 1.171 411 L HN 0.894 nan 8.230 nan 0.000 0.463 412 T N -0.811 113.697 114.554 -0.077 0.000 2.882 412 T HA 0.162 4.523 4.350 0.018 0.000 0.287 412 T C 0.957 175.617 174.700 -0.068 0.000 1.014 412 T CA -0.780 61.282 62.100 -0.062 0.000 1.049 412 T CB 0.803 69.641 68.868 -0.049 0.000 1.001 412 T HN 0.527 nan 8.240 nan 0.000 0.525 413 D N 1.735 122.101 120.400 -0.056 0.000 2.311 413 D HA -0.051 4.600 4.640 0.018 0.000 0.212 413 D C 2.039 178.308 176.300 -0.052 0.000 0.972 413 D CA 1.308 55.275 54.000 -0.054 0.000 0.887 413 D CB -0.405 40.370 40.800 -0.041 0.000 0.915 413 D HN 0.864 nan 8.370 nan 0.000 0.497 414 G N 0.518 109.289 108.800 -0.048 0.000 2.453 414 G HA2 -0.155 3.816 3.960 0.018 0.000 0.215 414 G HA3 -0.155 3.816 3.960 0.018 0.000 0.215 414 G C 1.376 176.242 174.900 -0.057 0.000 1.147 414 G CA 0.164 45.239 45.100 -0.041 0.000 0.802 414 G HN 0.116 nan 8.290 nan 0.000 0.535 415 D N 1.220 121.573 120.400 -0.077 0.000 2.103 415 D HA -0.054 4.597 4.640 0.018 0.000 0.199 415 D C 2.430 178.636 176.300 -0.156 0.000 0.978 415 D CA 0.756 54.688 54.000 -0.114 0.000 0.829 415 D CB -0.090 40.636 40.800 -0.125 0.000 0.981 415 D HN 0.263 nan 8.370 nan 0.000 0.464 416 K N 1.030 121.345 120.400 -0.141 0.000 2.063 416 K HA -0.164 4.167 4.320 0.018 0.000 0.208 416 K C 2.104 178.635 176.600 -0.116 0.000 1.048 416 K CA 0.811 57.008 56.287 -0.150 0.000 0.928 416 K CB -0.088 32.341 32.500 -0.118 0.000 0.713 416 K HN 0.068 nan 8.250 nan 0.000 0.442 417 K N 0.781 121.134 120.400 -0.077 0.000 2.057 417 K HA -0.087 4.244 4.320 0.018 0.000 0.206 417 K C 2.225 178.807 176.600 -0.029 0.000 1.050 417 K CA 1.087 57.348 56.287 -0.042 0.000 0.935 417 K CB -0.066 32.419 32.500 -0.026 0.000 0.715 417 K HN 0.154 nan 8.250 nan 0.000 0.439 418 A N 1.103 123.896 122.820 -0.045 0.000 1.898 418 A HA -0.123 4.208 4.320 0.018 0.000 0.216 418 A C 2.051 179.618 177.584 -0.028 0.000 1.181 418 A CA 1.252 53.279 52.037 -0.016 0.000 0.620 418 A CB -0.506 18.481 19.000 -0.020 0.000 0.819 418 A HN 0.269 nan 8.150 nan 0.000 0.442 419 I N -0.022 120.435 120.570 -0.189 0.000 2.113 419 I HA -0.230 3.951 4.170 0.018 0.000 0.238 419 I C 1.388 177.479 176.117 -0.043 0.000 1.070 419 I CA 1.117 62.196 61.300 -0.368 0.000 1.332 419 I CB -0.449 37.168 38.000 -0.639 0.000 1.044 419 I HN 0.245 nan 8.210 nan 0.000 0.402 420 N N 0.962 119.634 118.700 -0.046 0.000 2.680 420 N HA -0.149 4.603 4.740 0.018 0.000 0.197 420 N C 1.370 176.947 175.510 0.112 0.000 1.288 420 N CA 0.919 53.998 53.050 0.048 0.000 0.924 420 N CB -0.033 38.453 38.487 -0.001 0.000 1.025 420 N HN 0.351 nan 8.380 nan 0.000 0.447 421 K N -0.398 120.083 120.400 0.135 0.000 2.306 421 K HA 0.306 4.637 4.320 0.018 0.000 0.200 421 K C 1.586 178.299 176.600 0.187 0.000 1.083 421 K CA 0.248 56.617 56.287 0.138 0.000 0.959 421 K CB 0.506 33.069 32.500 0.105 0.000 0.994 421 K HN 0.026 nan 8.250 nan 0.000 0.492 422 I N -0.516 120.217 120.570 0.273 0.000 3.228 422 I HA -0.059 4.122 4.170 0.018 0.000 0.279 422 I C 1.844 178.156 176.117 0.324 0.000 1.221 422 I CA 0.067 61.533 61.300 0.277 0.000 1.458 422 I CB -0.136 38.050 38.000 0.309 0.000 1.105 422 I HN 0.284 nan 8.210 nan 0.000 0.445 423 W N 3.879 125.312 121.300 0.222 0.000 2.342 423 W HA -0.124 4.547 4.660 0.018 0.000 0.297 423 W C -0.960 175.678 176.519 0.199 0.000 1.213 423 W CA 1.653 59.121 57.345 0.206 0.000 1.251 423 W CB -0.903 28.648 29.460 0.151 0.000 1.136 423 W HN 0.101 nan 8.180 nan 0.000 0.526 424 P HA -0.239 nan 4.420 nan 0.000 0.214 424 P C 1.546 178.864 177.300 0.030 0.000 1.163 424 P CA 2.610 65.751 63.100 0.068 0.000 0.883 424 P CB -0.428 31.339 31.700 0.112 0.000 0.788 425 K N -0.860 119.570 120.400 0.050 0.000 2.211 425 K HA -0.054 4.277 4.320 0.018 0.000 0.203 425 K C 1.765 178.397 176.600 0.053 0.000 1.050 425 K CA 1.301 57.624 56.287 0.061 0.000 0.945 425 K CB -1.004 31.546 32.500 0.083 0.000 0.732 425 K HN 0.134 nan 8.250 nan 0.000 0.451 426 I N 0.699 121.228 120.570 -0.069 0.000 2.406 426 I HA -0.165 4.016 4.170 0.018 0.000 0.249 426 I C 2.350 178.396 176.117 -0.120 0.000 1.122 426 I CA 0.870 62.050 61.300 -0.201 0.000 1.431 426 I CB -1.170 36.588 38.000 -0.403 0.000 1.087 426 I HN 0.043 nan 8.210 nan 0.000 0.424 427 Y N 2.243 122.230 120.300 -0.523 0.000 2.242 427 Y HA -0.181 4.379 4.550 0.018 0.000 0.291 427 Y C 2.575 178.492 175.900 0.028 0.000 1.137 427 Y CA 1.546 59.452 58.100 -0.323 0.000 1.181 427 Y CB -0.241 37.914 38.460 -0.508 0.000 0.989 427 Y HN 0.061 nan 8.280 nan 0.000 0.527 428 K N 1.002 121.404 120.400 0.003 0.000 2.147 428 K HA -0.181 4.150 4.320 0.018 0.000 0.205 428 K C 0.284 176.918 176.600 0.057 0.000 1.049 428 K CA 1.857 58.143 56.287 -0.002 0.000 0.936 428 K CB -0.166 32.349 32.500 0.025 0.000 0.722 428 K HN 0.456 nan 8.250 nan 0.000 0.446 429 E N 0.320 120.579 120.200 0.098 0.000 2.511 429 E HA 0.008 4.369 4.350 0.018 0.000 0.214 429 E C 0.541 177.145 176.600 0.006 0.000 1.062 429 E CA -0.380 56.034 56.400 0.023 0.000 1.213 429 E CB 0.054 29.773 29.700 0.032 0.000 1.214 429 E HN 0.425 nan 8.360 nan 0.000 0.441 430 Y N -0.633 119.569 120.300 -0.163 0.000 2.333 430 Y HA -0.129 4.431 4.550 0.018 0.000 0.290 430 Y C 1.890 177.507 175.900 -0.472 0.000 1.144 430 Y CA 0.883 58.714 58.100 -0.448 0.000 1.228 430 Y CB -0.084 38.169 38.460 -0.345 0.000 0.985 430 Y HN 0.015 nan 8.280 nan 0.000 0.542 431 E N 1.120 120.596 120.200 -1.206 0.000 2.038 431 E HA -0.262 4.099 4.350 0.018 0.000 0.195 431 E C 2.317 178.592 176.600 -0.542 0.000 1.000 431 E CA 2.349 58.181 56.400 -0.947 0.000 0.803 431 E CB -0.211 29.021 29.700 -0.781 0.000 0.750 431 E HN 0.867 nan 8.360 nan 0.000 0.448 432 Q N -1.410 118.107 119.800 -0.472 0.000 2.033 432 Q HA -0.139 4.213 4.340 0.018 0.000 0.196 432 Q C 2.070 177.837 176.000 -0.388 0.000 0.970 432 Q CA 1.303 56.858 55.803 -0.414 0.000 0.828 432 Q CB -0.774 27.685 28.738 -0.464 0.000 0.895 432 Q HN 0.354 nan 8.270 nan 0.000 0.440 433 Y N 2.667 122.770 120.300 -0.330 0.000 2.053 433 Y HA -0.315 4.246 4.550 0.018 0.000 0.277 433 Y C 3.223 178.887 175.900 -0.394 0.000 1.159 433 Y CA 1.732 59.643 58.100 -0.315 0.000 1.125 433 Y CB -0.355 37.954 38.460 -0.251 0.000 0.969 433 Y HN 0.394 nan 8.280 nan 0.000 0.492 434 S N 0.365 115.771 115.700 -0.490 0.000 2.365 434 S HA -0.263 4.218 4.470 0.018 0.000 0.225 434 S C 2.007 176.511 174.600 -0.159 0.000 1.039 434 S CA 1.626 59.593 58.200 -0.388 0.000 1.033 434 S CB -1.011 61.892 63.200 -0.496 0.000 0.887 434 S HN 0.497 nan 8.310 nan 0.000 0.447 435 L N 1.799 122.902 121.223 -0.200 0.000 2.027 435 L HA -0.109 4.242 4.340 0.018 0.000 0.206 435 L C 2.440 179.240 176.870 -0.117 0.000 1.074 435 L CA 1.942 56.689 54.840 -0.155 0.000 0.745 435 L CB -0.875 41.072 42.059 -0.186 0.000 0.898 435 L HN 0.501 nan 8.230 nan 0.000 0.433 436 N N -0.335 118.290 118.700 -0.126 0.000 2.223 436 N HA -0.195 4.556 4.740 0.018 0.000 0.185 436 N C 1.820 177.309 175.510 -0.036 0.000 1.016 436 N CA 1.000 53.998 53.050 -0.087 0.000 0.863 436 N CB 0.054 38.479 38.487 -0.104 0.000 0.983 436 N HN 0.338 nan 8.380 nan 0.000 0.429 437 I N 0.242 120.790 120.570 -0.036 0.000 2.193 437 I HA -0.205 3.976 4.170 0.018 0.000 0.240 437 I C 2.150 178.325 176.117 0.097 0.000 1.084 437 I CA 0.655 61.954 61.300 -0.002 0.000 1.365 437 I CB -0.102 37.824 38.000 -0.124 0.000 1.064 437 I HN 0.130 nan 8.210 nan 0.000 0.410 438 L N 0.626 121.902 121.223 0.089 0.000 2.083 438 L HA -0.173 4.178 4.340 0.018 0.000 0.209 438 L C 2.273 179.228 176.870 0.141 0.000 1.083 438 L CA 1.711 56.647 54.840 0.160 0.000 0.752 438 L CB -0.469 41.626 42.059 0.060 0.000 0.899 438 L HN 0.148 nan 8.230 nan 0.000 0.433 439 L N -0.858 120.381 121.223 0.026 0.000 2.012 439 L HA -0.263 4.088 4.340 0.018 0.000 0.210 439 L C 2.790 179.675 176.870 0.025 0.000 1.073 439 L CA 1.731 56.561 54.840 -0.016 0.000 0.748 439 L CB -0.451 41.574 42.059 -0.056 0.000 0.891 439 L HN 0.309 nan 8.230 nan 0.000 0.431 440 R N -0.369 120.167 120.500 0.061 0.000 2.096 440 R HA -0.236 4.115 4.340 0.018 0.000 0.235 440 R C 2.345 178.732 176.300 0.144 0.000 1.127 440 R CA 1.775 57.920 56.100 0.074 0.000 0.968 440 R CB -0.319 30.031 30.300 0.083 0.000 0.861 440 R HN 0.302 nan 8.270 nan 0.000 0.440 441 F N 0.582 120.591 119.950 0.099 0.000 2.206 441 F HA -0.021 4.515 4.527 0.015 0.000 0.298 441 F C 1.482 177.396 175.800 0.189 0.000 1.090 441 F CA 1.113 59.245 58.000 0.220 0.000 1.323 441 F CB -0.114 39.025 39.000 0.233 0.000 1.028 441 F HN -0.039 nan 8.300 nan 0.000 0.492 442 L N 1.205 122.340 121.223 -0.147 0.000 2.093 442 L HA -0.179 4.172 4.340 0.018 0.000 0.208 442 L C 2.703 179.434 176.870 -0.233 0.000 1.085 442 L CA 1.643 56.306 54.840 -0.295 0.000 0.755 442 L CB -0.832 41.185 42.059 -0.070 0.000 0.904 442 L HN 0.223 nan 8.230 nan 0.000 0.435 443 K N -0.417 119.892 120.400 -0.151 0.000 2.228 443 K HA -0.093 4.239 4.320 0.018 0.000 0.202 443 K C 1.995 178.463 176.600 -0.221 0.000 1.051 443 K CA 1.303 57.502 56.287 -0.147 0.000 0.960 443 K CB -0.406 32.035 32.500 -0.098 0.000 0.743 443 K HN 0.262 nan 8.250 nan 0.000 0.458 444 C N 0.454 119.575 119.300 -0.299 0.000 2.475 444 C HA 0.153 4.624 4.460 0.018 0.000 0.279 444 C C 0.587 175.022 174.990 -0.925 0.000 1.322 444 C CA -0.069 58.597 59.018 -0.587 0.000 1.734 444 C CB -0.739 26.609 27.740 -0.654 0.000 2.005 444 C HN 0.373 nan 8.230 nan 0.000 0.495 445 F N 0.372 120.164 119.950 -0.263 0.000 2.550 445 F HA 0.326 4.851 4.527 -0.002 0.000 0.348 445 F C -1.796 173.729 175.800 -0.458 0.000 1.219 445 F CA -1.861 55.949 58.000 -0.317 0.000 1.203 445 F CB 0.071 38.831 39.000 -0.399 0.000 1.436 445 F HN -0.027 nan 8.300 nan 0.000 0.541 446 P HA -0.221 nan 4.420 nan 0.000 0.217 446 P C 1.795 179.004 177.300 -0.152 0.000 1.148 446 P CA 1.255 64.263 63.100 -0.154 0.000 0.828 446 P CB 0.285 31.931 31.700 -0.090 0.000 0.783 447 Q N -0.817 118.906 119.800 -0.128 0.000 2.170 447 Q HA -0.107 4.244 4.340 0.018 0.000 0.203 447 Q C 2.071 177.904 176.000 -0.279 0.000 0.976 447 Q CA 1.615 57.368 55.803 -0.083 0.000 0.858 447 Q CB -0.619 28.201 28.738 0.137 0.000 0.907 447 Q HN 0.173 nan 8.270 nan 0.000 0.433 448 A N 0.518 122.923 122.820 -0.691 0.000 2.015 448 A HA -0.192 4.139 4.320 0.018 0.000 0.219 448 A C 1.964 179.399 177.584 -0.248 0.000 1.163 448 A CA 1.009 52.519 52.037 -0.878 0.000 0.646 448 A CB -0.313 17.904 19.000 -1.306 0.000 0.806 448 A HN 0.391 nan 8.150 nan 0.000 0.448 449 Q N -0.566 119.138 119.800 -0.160 0.000 2.061 449 Q HA -0.177 4.174 4.340 0.018 0.000 0.204 449 Q C 2.319 178.343 176.000 0.041 0.000 0.984 449 Q CA 1.524 57.349 55.803 0.036 0.000 0.846 449 Q CB -0.408 28.325 28.738 -0.008 0.000 0.902 449 Q HN 0.680 nan 8.270 nan 0.000 0.421 450 A N 0.250 123.050 122.820 -0.033 0.000 2.178 450 A HA -0.104 4.227 4.320 0.018 0.000 0.218 450 A C 2.132 179.671 177.584 -0.075 0.000 1.157 450 A CA 1.080 53.092 52.037 -0.041 0.000 0.689 450 A CB -0.266 18.718 19.000 -0.026 0.000 0.787 450 A HN 0.180 nan 8.150 nan 0.000 0.465 451 S N -1.012 114.618 115.700 -0.117 0.000 2.428 451 S HA 0.088 4.569 4.470 0.018 0.000 0.230 451 S C -0.036 174.302 174.600 -0.437 0.000 1.014 451 S CA 0.352 58.394 58.200 -0.265 0.000 0.957 451 S CB -0.278 62.690 63.200 -0.387 0.000 0.784 451 S HN 0.502 nan 8.310 nan 0.000 0.499 452 F N 2.381 122.131 119.950 -0.334 0.000 2.335 452 F HA 0.326 4.862 4.527 0.016 0.000 0.365 452 F C -1.419 174.085 175.800 -0.494 0.000 1.122 452 F CA -2.418 55.252 58.000 -0.550 0.000 1.151 452 F CB 0.807 39.067 39.000 -1.233 0.000 1.282 452 F HN 0.027 nan 8.300 nan 0.000 0.513 453 P HA -0.163 nan 4.420 nan 0.000 0.223 453 P C 0.926 178.167 177.300 -0.097 0.000 1.144 453 P CA 1.268 64.302 63.100 -0.111 0.000 0.783 453 P CB 0.295 31.954 31.700 -0.068 0.000 0.771 454 K N -1.010 119.315 120.400 -0.125 0.000 2.361 454 K HA 0.114 4.445 4.320 0.018 0.000 0.196 454 K C 0.421 177.067 176.600 0.077 0.000 1.039 454 K CA 0.388 56.661 56.287 -0.023 0.000 1.001 454 K CB 0.041 32.557 32.500 0.028 0.000 0.795 454 K HN 0.254 nan 8.250 nan 0.000 0.495 455 F N -3.087 116.882 119.950 0.032 0.000 2.588 455 F HA 0.547 5.084 4.527 0.017 0.000 0.314 455 F C -0.213 175.591 175.800 0.006 0.000 1.134 455 F CA -1.066 56.931 58.000 -0.004 0.000 0.961 455 F CB 1.824 40.796 39.000 -0.047 0.000 1.239 455 F HN -0.325 nan 8.300 nan 0.000 0.448 456 S N 0.589 116.410 115.700 0.202 0.000 2.790 456 S HA 0.068 4.549 4.470 0.018 0.000 0.213 456 S C 0.071 174.716 174.600 0.075 0.000 0.790 456 S CA -0.145 58.128 58.200 0.122 0.000 1.339 456 S CB -0.324 62.895 63.200 0.033 0.000 1.297 456 S HN 0.918 nan 8.310 nan 0.000 0.565 457 T N 3.438 118.037 114.554 0.075 0.000 2.589 457 T HA 0.084 4.445 4.350 0.018 0.000 0.342 457 T C 0.349 175.063 174.700 0.023 0.000 1.044 457 T CA -0.220 61.903 62.100 0.037 0.000 1.020 457 T CB 0.079 68.963 68.868 0.027 0.000 1.070 457 T HN 0.354 nan 8.240 nan 0.000 0.524 458 K N 1.303 121.708 120.400 0.008 0.000 2.561 458 K HA -0.065 4.266 4.320 0.018 0.000 0.280 458 K C 0.849 177.445 176.600 -0.007 0.000 0.975 458 K CA 0.155 56.441 56.287 -0.002 0.000 1.024 458 K CB 0.417 32.913 32.500 -0.008 0.000 0.883 458 K HN 0.590 nan 8.250 nan 0.000 0.496 459 K N 1.451 121.843 120.400 -0.013 0.000 2.218 459 K HA -0.130 4.201 4.320 0.018 0.000 0.205 459 K C 1.707 178.288 176.600 -0.032 0.000 1.046 459 K CA 1.652 57.925 56.287 -0.023 0.000 0.933 459 K CB -0.140 32.341 32.500 -0.032 0.000 0.728 459 K HN 0.554 nan 8.250 nan 0.000 0.454 460 S N 1.095 116.778 115.700 -0.029 0.000 2.461 460 S HA -0.075 4.406 4.470 0.018 0.000 0.228 460 S C 1.536 176.115 174.600 -0.036 0.000 1.005 460 S CA 0.612 58.793 58.200 -0.033 0.000 0.942 460 S CB -0.153 63.030 63.200 -0.028 0.000 0.776 460 S HN 0.393 nan 8.310 nan 0.000 0.514 461 N N 0.790 119.472 118.700 -0.030 0.000 2.424 461 N HA 0.049 4.800 4.740 0.018 0.000 0.178 461 N C 1.538 177.021 175.510 -0.046 0.000 1.060 461 N CA 0.097 53.128 53.050 -0.032 0.000 0.901 461 N CB -0.044 38.432 38.487 -0.018 0.000 0.979 461 N HN 0.141 nan 8.380 nan 0.000 0.451 462 L N 2.825 124.018 121.223 -0.049 0.000 2.010 462 L HA -0.247 4.105 4.340 0.018 0.000 0.219 462 L C 2.272 179.075 176.870 -0.113 0.000 1.077 462 L CA 1.805 56.597 54.840 -0.080 0.000 0.773 462 L CB -0.733 41.282 42.059 -0.073 0.000 0.892 462 L HN 0.338 nan 8.230 nan 0.000 0.436 463 E N -0.896 119.248 120.200 -0.093 0.000 2.515 463 E HA -0.204 4.157 4.350 0.018 0.000 0.201 463 E C 0.825 177.367 176.600 -0.096 0.000 1.071 463 E CA 0.829 57.170 56.400 -0.100 0.000 0.880 463 E CB -0.232 29.417 29.700 -0.084 0.000 0.828 463 E HN 0.691 nan 8.360 nan 0.000 0.540 464 Q N 0.604 120.353 119.800 -0.084 0.000 2.140 464 Q HA 0.134 4.485 4.340 0.018 0.000 0.227 464 Q C -0.114 175.844 176.000 -0.069 0.000 0.798 464 Q CA -0.175 55.585 55.803 -0.072 0.000 0.987 464 Q CB 0.556 29.262 28.738 -0.054 0.000 1.161 464 Q HN 0.095 nan 8.270 nan 0.000 0.480 465 D N 3.909 124.256 120.400 -0.088 0.000 2.338 465 D HA 0.068 4.719 4.640 0.018 0.000 0.255 465 D C -1.393 174.848 176.300 -0.099 0.000 1.237 465 D CA -1.619 52.331 54.000 -0.084 0.000 0.883 465 D CB 1.677 42.415 40.800 -0.104 0.000 1.087 465 D HN -0.063 nan 8.370 nan 0.000 0.485 466 P HA -0.139 nan 4.420 nan 0.000 0.218 466 P C 0.933 178.228 177.300 -0.007 0.000 1.148 466 P CA 0.773 63.858 63.100 -0.025 0.000 0.822 466 P CB 0.590 32.291 31.700 0.001 0.000 0.784 467 E N -0.486 119.701 120.200 -0.022 0.000 2.285 467 E HA -0.030 4.331 4.350 0.018 0.000 0.194 467 E C 2.047 178.553 176.600 -0.156 0.000 0.997 467 E CA 0.406 56.814 56.400 0.014 0.000 0.845 467 E CB -0.440 29.341 29.700 0.136 0.000 0.782 467 E HN 0.113 nan 8.360 nan 0.000 0.491 468 V N 0.945 120.567 119.914 -0.488 0.000 2.346 468 V HA -0.194 3.937 4.120 0.018 0.000 0.244 468 V C 2.464 178.325 176.094 -0.390 0.000 1.037 468 V CA 1.733 63.482 62.300 -0.918 0.000 1.029 468 V CB -0.291 31.049 31.823 -0.805 0.000 0.663 468 V HN 0.154 nan 8.190 nan 0.000 0.454 469 K N -0.248 120.025 120.400 -0.211 0.000 2.147 469 K HA -0.260 4.071 4.320 0.018 0.000 0.205 469 K C 2.103 178.694 176.600 -0.014 0.000 1.049 469 K CA 1.976 58.196 56.287 -0.112 0.000 0.936 469 K CB -0.334 32.111 32.500 -0.091 0.000 0.722 469 K HN 0.700 nan 8.250 nan 0.000 0.446 470 H N -0.286 118.744 119.070 -0.068 0.000 2.270 470 H HA -0.126 4.441 4.556 0.018 0.000 0.299 470 H C 2.145 177.506 175.328 0.055 0.000 1.077 470 H CA 2.199 58.256 56.048 0.015 0.000 1.294 470 H CB -0.041 29.744 29.762 0.038 0.000 1.371 470 H HN 0.190 nan 8.280 nan 0.000 0.491 471 Q N 0.354 120.323 119.800 0.281 0.000 2.234 471 Q HA -0.079 4.272 4.340 0.018 0.000 0.206 471 Q C 2.218 178.322 176.000 0.175 0.000 0.980 471 Q CA 1.455 57.417 55.803 0.264 0.000 0.869 471 Q CB -0.495 28.410 28.738 0.278 0.000 0.912 471 Q HN 0.613 nan 8.270 nan 0.000 0.436 472 A N -1.047 121.819 122.820 0.077 0.000 1.969 472 A HA -0.094 4.237 4.320 0.018 0.000 0.218 472 A C 2.080 179.784 177.584 0.201 0.000 1.169 472 A CA 1.532 53.633 52.037 0.105 0.000 0.635 472 A CB -0.355 18.638 19.000 -0.013 0.000 0.810 472 A HN 0.258 nan 8.150 nan 0.000 0.445 473 V N -0.709 119.302 119.914 0.160 0.000 2.951 473 V HA -0.107 4.024 4.120 0.018 0.000 0.255 473 V C 2.409 178.660 176.094 0.262 0.000 1.088 473 V CA 1.303 63.748 62.300 0.243 0.000 1.109 473 V CB -0.129 31.801 31.823 0.178 0.000 0.724 473 V HN 0.342 nan 8.190 nan 0.000 0.471 474 V N 0.092 120.122 119.914 0.194 0.000 2.427 474 V HA -0.216 3.915 4.120 0.018 0.000 0.248 474 V C 2.171 178.436 176.094 0.286 0.000 1.051 474 V CA 1.994 64.416 62.300 0.204 0.000 1.048 474 V CB -0.371 31.574 31.823 0.202 0.000 0.666 474 V HN 0.433 nan 8.190 nan 0.000 0.456 475 I N -1.286 119.494 120.570 0.349 0.000 2.202 475 I HA -0.222 3.959 4.170 0.018 0.000 0.242 475 I C 2.287 178.686 176.117 0.470 0.000 1.091 475 I CA 1.757 63.297 61.300 0.401 0.000 1.368 475 I CB -0.329 37.944 38.000 0.455 0.000 1.058 475 I HN 0.219 nan 8.210 nan 0.000 0.410 476 F N 1.688 121.878 119.950 0.400 0.000 2.102 476 F HA -0.223 4.315 4.527 0.017 0.000 0.298 476 F C 2.360 178.411 175.800 0.418 0.000 1.105 476 F CA 1.573 59.880 58.000 0.512 0.000 1.239 476 F CB -0.452 38.857 39.000 0.514 0.000 0.991 476 F HN 0.075 nan 8.300 nan 0.000 0.474 477 N N 0.344 119.336 118.700 0.487 0.000 2.137 477 N HA -0.214 4.537 4.740 0.018 0.000 0.190 477 N C 1.813 177.440 175.510 0.195 0.000 1.017 477 N CA 1.230 54.471 53.050 0.318 0.000 0.859 477 N CB -0.344 38.279 38.487 0.227 0.000 1.002 477 N HN 0.111 nan 8.380 nan 0.000 0.428 478 K N 0.617 121.123 120.400 0.178 0.000 2.116 478 K HA 0.108 4.440 4.320 0.018 0.000 0.203 478 K C 1.681 178.261 176.600 -0.035 0.000 1.052 478 K CA 0.619 56.954 56.287 0.080 0.000 0.952 478 K CB -0.461 32.107 32.500 0.113 0.000 0.729 478 K HN -0.065 nan 8.250 nan 0.000 0.446 479 V N 2.069 121.952 119.914 -0.051 0.000 2.427 479 V HA -0.204 3.928 4.120 0.018 0.000 0.248 479 V C 2.411 178.254 176.094 -0.419 0.000 1.051 479 V CA 1.988 64.104 62.300 -0.308 0.000 1.048 479 V CB -0.700 30.905 31.823 -0.363 0.000 0.666 479 V HN 0.574 nan 8.190 nan 0.000 0.456 480 N N 0.085 118.700 118.700 -0.142 0.000 2.120 480 N HA -0.243 4.508 4.740 0.018 0.000 0.188 480 N C 1.994 177.381 175.510 -0.205 0.000 1.024 480 N CA 1.772 54.759 53.050 -0.105 0.000 0.852 480 N CB 0.001 38.486 38.487 -0.004 0.000 1.003 480 N HN 0.634 nan 8.380 nan 0.000 0.424 481 E N 0.529 120.652 120.200 -0.128 0.000 2.051 481 E HA -0.153 4.208 4.350 0.018 0.000 0.192 481 E C 2.257 178.753 176.600 -0.173 0.000 0.991 481 E CA 0.900 57.233 56.400 -0.113 0.000 0.799 481 E CB -0.046 29.623 29.700 -0.051 0.000 0.748 481 E HN 0.399 nan 8.360 nan 0.000 0.449 482 I N 1.211 121.645 120.570 -0.226 0.000 2.127 482 I HA -0.329 3.852 4.170 0.018 0.000 0.241 482 I C 2.400 178.328 176.117 -0.315 0.000 1.075 482 I CA 1.229 62.368 61.300 -0.268 0.000 1.334 482 I CB -0.234 37.559 38.000 -0.345 0.000 1.040 482 I HN 0.199 nan 8.210 nan 0.000 0.405 483 I N 0.730 121.044 120.570 -0.427 0.000 2.530 483 I HA -0.276 3.905 4.170 0.018 0.000 0.257 483 I C 1.527 177.469 176.117 -0.293 0.000 1.179 483 I CA 1.056 62.086 61.300 -0.451 0.000 1.440 483 I CB -0.645 36.928 38.000 -0.712 0.000 1.087 483 I HN 0.337 nan 8.210 nan 0.000 0.440 484 N N 0.366 118.930 118.700 -0.228 0.000 2.467 484 N HA -0.021 4.730 4.740 0.018 0.000 0.184 484 N C 0.851 176.287 175.510 -0.123 0.000 1.106 484 N CA 0.610 53.573 53.050 -0.145 0.000 0.892 484 N CB 0.174 38.595 38.487 -0.110 0.000 0.969 484 N HN 0.281 nan 8.380 nan 0.000 0.454 485 S N -0.703 114.909 115.700 -0.145 0.000 2.741 485 S HA 0.285 4.766 4.470 0.018 0.000 0.247 485 S C 1.286 175.806 174.600 -0.133 0.000 1.050 485 S CA -0.385 57.743 58.200 -0.120 0.000 1.025 485 S CB 0.142 63.277 63.200 -0.109 0.000 0.897 485 S HN 0.120 nan 8.310 nan 0.000 0.508 486 M N 1.321 120.828 119.600 -0.154 0.000 2.374 486 M HA -0.060 4.431 4.480 0.018 0.000 0.264 486 M C 0.797 177.024 176.300 -0.121 0.000 1.067 486 M CA 1.181 56.386 55.300 -0.160 0.000 1.103 486 M CB -0.362 32.126 32.600 -0.185 0.000 1.402 486 M HN 0.191 nan 8.290 nan 0.000 0.444 487 D N 0.252 120.592 120.400 -0.100 0.000 2.347 487 D HA 0.017 4.668 4.640 0.018 0.000 0.213 487 D C 0.552 176.809 176.300 -0.071 0.000 0.985 487 D CA 0.642 54.596 54.000 -0.078 0.000 0.879 487 D CB -0.013 40.748 40.800 -0.064 0.000 0.919 487 D HN 0.351 nan 8.370 nan 0.000 0.526 488 N N 1.093 119.746 118.700 -0.078 0.000 2.841 488 N HA 0.038 4.789 4.740 0.018 0.000 0.257 488 N C 0.741 176.202 175.510 -0.081 0.000 1.396 488 N CA -0.135 52.873 53.050 -0.070 0.000 0.823 488 N CB 0.493 38.942 38.487 -0.062 0.000 1.162 488 N HN -0.058 nan 8.380 nan 0.000 0.503 489 Q N 0.805 120.556 119.800 -0.082 0.000 2.124 489 Q HA -0.187 4.164 4.340 0.018 0.000 0.202 489 Q C 0.771 176.723 176.000 -0.079 0.000 0.977 489 Q CA 1.477 57.226 55.803 -0.090 0.000 0.850 489 Q CB 0.094 28.780 28.738 -0.086 0.000 0.901 489 Q HN 0.671 nan 8.270 nan 0.000 0.429 490 E N 0.930 121.090 120.200 -0.065 0.000 2.130 490 E HA -0.203 4.158 4.350 0.018 0.000 0.196 490 E C 1.920 178.485 176.600 -0.058 0.000 0.998 490 E CA 0.876 57.242 56.400 -0.057 0.000 0.806 490 E CB 0.010 29.681 29.700 -0.047 0.000 0.738 490 E HN 0.225 nan 8.360 nan 0.000 0.459 491 E N 0.659 120.822 120.200 -0.062 0.000 2.112 491 E HA -0.068 4.293 4.350 0.018 0.000 0.190 491 E C 2.105 178.662 176.600 -0.072 0.000 0.979 491 E CA 0.526 56.890 56.400 -0.060 0.000 0.814 491 E CB -0.014 29.651 29.700 -0.058 0.000 0.762 491 E HN 0.342 nan 8.360 nan 0.000 0.460 492 I N 0.741 121.257 120.570 -0.090 0.000 2.226 492 I HA -0.273 3.908 4.170 0.018 0.000 0.245 492 I C 2.387 178.444 176.117 -0.101 0.000 1.100 492 I CA 0.917 62.150 61.300 -0.111 0.000 1.374 492 I CB -0.274 37.642 38.000 -0.140 0.000 1.057 492 I HN 0.062 nan 8.210 nan 0.000 0.413 493 I N 0.448 120.964 120.570 -0.089 0.000 2.226 493 I HA -0.289 3.892 4.170 0.018 0.000 0.245 493 I C 2.720 178.796 176.117 -0.068 0.000 1.100 493 I CA 1.261 62.513 61.300 -0.080 0.000 1.374 493 I CB -0.436 37.522 38.000 -0.069 0.000 1.057 493 I HN 0.224 nan 8.210 nan 0.000 0.413 494 K N 1.145 121.510 120.400 -0.059 0.000 1.985 494 K HA -0.196 4.135 4.320 0.018 0.000 0.210 494 K C 2.359 178.933 176.600 -0.044 0.000 1.047 494 K CA 2.285 58.543 56.287 -0.048 0.000 0.932 494 K CB -0.172 32.303 32.500 -0.042 0.000 0.716 494 K HN 0.382 nan 8.250 nan 0.000 0.439 495 S N 1.206 116.879 115.700 -0.046 0.000 2.368 495 S HA -0.095 4.386 4.470 0.018 0.000 0.224 495 S C 2.256 176.836 174.600 -0.034 0.000 1.029 495 S CA 0.891 59.071 58.200 -0.034 0.000 0.988 495 S CB -0.577 62.603 63.200 -0.033 0.000 0.838 495 S HN 0.292 nan 8.310 nan 0.000 0.462 496 L N 0.796 121.983 121.223 -0.061 0.000 2.156 496 L HA 0.039 4.390 4.340 0.018 0.000 0.208 496 L C 2.807 179.633 176.870 -0.072 0.000 1.095 496 L CA 1.159 55.953 54.840 -0.077 0.000 0.770 496 L CB -0.501 41.485 42.059 -0.122 0.000 0.914 496 L HN 0.341 nan 8.230 nan 0.000 0.439 497 K N -0.125 120.236 120.400 -0.064 0.000 2.211 497 K HA -0.149 4.183 4.320 0.018 0.000 0.203 497 K C 1.508 178.082 176.600 -0.043 0.000 1.050 497 K CA 1.000 57.253 56.287 -0.058 0.000 0.945 497 K CB 0.049 32.517 32.500 -0.053 0.000 0.732 497 K HN 0.254 nan 8.250 nan 0.000 0.451 498 D N 0.897 121.278 120.400 -0.032 0.000 2.103 498 D HA -0.122 4.529 4.640 0.018 0.000 0.199 498 D C 1.754 178.056 176.300 0.004 0.000 0.978 498 D CA 0.640 54.628 54.000 -0.021 0.000 0.829 498 D CB -0.079 40.712 40.800 -0.014 0.000 0.981 498 D HN -0.007 nan 8.370 nan 0.000 0.464 499 L N 0.554 121.800 121.223 0.040 0.000 2.191 499 L HA -0.086 4.266 4.340 0.018 0.000 0.212 499 L C 2.169 179.165 176.870 0.209 0.000 1.103 499 L CA 1.285 56.213 54.840 0.147 0.000 0.769 499 L CB -0.634 41.525 42.059 0.165 0.000 0.908 499 L HN -0.093 nan 8.230 nan 0.000 0.438 500 S N -1.512 114.221 115.700 0.055 0.000 2.406 500 S HA -0.213 4.268 4.470 0.018 0.000 0.228 500 S C 2.001 176.618 174.600 0.028 0.000 1.020 500 S CA 1.288 59.511 58.200 0.039 0.000 0.965 500 S CB -0.121 63.049 63.200 -0.050 0.000 0.798 500 S HN 0.590 nan 8.310 nan 0.000 0.488 501 Q N 0.946 120.724 119.800 -0.038 0.000 2.172 501 Q HA 0.144 4.495 4.340 0.018 0.000 0.200 501 Q C 2.055 177.981 176.000 -0.124 0.000 0.964 501 Q CA 1.371 57.109 55.803 -0.108 0.000 0.855 501 Q CB -0.148 28.531 28.738 -0.098 0.000 0.918 501 Q HN 0.557 nan 8.270 nan 0.000 0.444 502 K N -1.374 118.957 120.400 -0.114 0.000 2.057 502 K HA -0.166 4.165 4.320 0.018 0.000 0.206 502 K C 1.764 178.096 176.600 -0.447 0.000 1.050 502 K CA 1.375 57.454 56.287 -0.347 0.000 0.935 502 K CB -0.080 32.204 32.500 -0.361 0.000 0.715 502 K HN 0.315 nan 8.250 nan 0.000 0.439 503 H N 0.093 119.142 119.070 -0.035 0.000 2.352 503 H HA -0.098 4.469 4.556 0.019 0.000 0.299 503 H C 1.950 177.420 175.328 0.237 0.000 1.097 503 H CA 1.969 58.216 56.048 0.332 0.000 1.311 503 H CB 0.177 30.311 29.762 0.620 0.000 1.377 503 H HN 0.105 nan 8.280 nan 0.000 0.504 504 K N -0.323 120.177 120.400 0.166 0.000 1.973 504 K HA -0.144 4.187 4.320 0.018 0.000 0.210 504 K C 2.355 178.929 176.600 -0.045 0.000 1.045 504 K CA 1.938 58.188 56.287 -0.061 0.000 0.937 504 K CB -0.130 32.012 32.500 -0.598 0.000 0.721 504 K HN 0.440 nan 8.250 nan 0.000 0.438 505 T N -1.654 112.831 114.554 -0.115 0.000 2.901 505 T HA 0.001 4.362 4.350 0.018 0.000 0.252 505 T C 2.035 176.678 174.700 -0.096 0.000 1.035 505 T CA 0.939 62.983 62.100 -0.093 0.000 1.142 505 T CB -0.291 68.513 68.868 -0.107 0.000 0.869 505 T HN 0.008 nan 8.240 nan 0.000 0.442 506 V N 0.853 120.644 119.914 -0.205 0.000 2.229 506 V HA 0.058 4.189 4.120 0.018 0.000 0.243 506 V C 2.453 178.502 176.094 -0.075 0.000 1.042 506 V CA 1.766 63.923 62.300 -0.238 0.000 1.000 506 V CB -1.012 30.497 31.823 -0.524 0.000 0.637 506 V HN 0.526 nan 8.190 nan 0.000 0.446 507 F N -0.252 119.673 119.950 -0.041 0.000 2.604 507 F HA 0.087 4.625 4.527 0.017 0.000 0.298 507 F C 1.105 176.888 175.800 -0.028 0.000 1.131 507 F CA 0.017 57.977 58.000 -0.067 0.000 1.457 507 F CB -0.058 38.852 39.000 -0.150 0.000 1.095 507 F HN 0.051 nan 8.300 nan 0.000 0.574 508 K N 1.197 121.692 120.400 0.159 0.000 3.451 508 K HA -0.182 4.149 4.320 0.018 0.000 0.273 508 K C -0.683 176.014 176.600 0.163 0.000 0.944 508 K CA 0.120 56.486 56.287 0.132 0.000 0.734 508 K CB -1.741 30.809 32.500 0.084 0.000 1.437 508 K HN 0.150 nan 8.250 nan 0.000 0.454 509 V N 0.886 120.950 119.914 0.250 0.000 2.513 509 V HA 0.212 4.343 4.120 0.018 0.000 0.299 509 V C 0.541 176.810 176.094 0.292 0.000 1.035 509 V CA -0.815 61.626 62.300 0.236 0.000 0.889 509 V CB 1.982 33.950 31.823 0.242 0.000 0.988 509 V HN 0.257 nan 8.190 nan 0.000 0.440 510 D N 2.235 122.747 120.400 0.188 0.000 2.357 510 D HA 0.104 4.755 4.640 0.018 0.000 0.242 510 D C 1.168 177.253 176.300 -0.360 0.000 1.153 510 D CA 0.537 54.538 54.000 0.002 0.000 0.918 510 D CB 1.802 42.578 40.800 -0.041 0.000 1.181 510 D HN 0.685 nan 8.370 nan 0.000 0.435 511 S N 1.166 116.462 115.700 -0.674 0.000 2.522 511 S HA -0.081 4.401 4.470 0.018 0.000 0.227 511 S C 1.822 176.111 174.600 -0.518 0.000 0.986 511 S CA 0.048 57.757 58.200 -0.819 0.000 0.929 511 S CB -0.032 62.595 63.200 -0.955 0.000 0.769 511 S HN 0.472 nan 8.310 nan 0.000 0.529 512 I N 0.135 120.314 120.570 -0.651 0.000 2.614 512 I HA 0.002 4.183 4.170 0.018 0.000 0.258 512 I C 1.798 177.483 176.117 -0.720 0.000 1.189 512 I CA 0.319 61.183 61.300 -0.726 0.000 1.462 512 I CB -1.823 35.587 38.000 -0.982 0.000 1.092 512 I HN 0.422 nan 8.210 nan 0.000 0.442 513 W N 0.424 121.530 121.300 -0.323 0.000 2.494 513 W HA 0.027 4.704 4.660 0.029 0.000 0.286 513 W C 2.434 178.806 176.519 -0.245 0.000 1.218 513 W CA -0.226 56.965 57.345 -0.258 0.000 1.313 513 W CB -0.918 28.460 29.460 -0.137 0.000 1.105 513 W HN -0.106 nan 8.180 nan 0.000 0.561 514 F N 1.378 121.376 119.950 0.080 0.000 2.085 514 F HA -0.351 4.187 4.527 0.019 0.000 0.299 514 F C 2.570 178.357 175.800 -0.021 0.000 1.096 514 F CA 1.697 59.693 58.000 -0.006 0.000 1.227 514 F CB -0.798 38.173 39.000 -0.048 0.000 0.983 514 F HN -0.217 nan 8.300 nan 0.000 0.482 515 K N 0.388 120.882 120.400 0.157 0.000 2.063 515 K HA -0.199 4.132 4.320 0.018 0.000 0.208 515 K C 1.947 178.571 176.600 0.040 0.000 1.048 515 K CA 1.647 57.978 56.287 0.073 0.000 0.928 515 K CB -0.103 32.410 32.500 0.022 0.000 0.713 515 K HN 0.224 nan 8.250 nan 0.000 0.442 516 E N 1.045 121.255 120.200 0.016 0.000 2.072 516 E HA -0.159 4.202 4.350 0.018 0.000 0.190 516 E C 2.086 178.761 176.600 0.125 0.000 0.982 516 E CA 0.461 56.881 56.400 0.034 0.000 0.803 516 E CB -0.451 29.094 29.700 -0.258 0.000 0.755 516 E HN 0.311 nan 8.360 nan 0.000 0.453 517 L N 1.050 122.254 121.223 -0.032 0.000 2.079 517 L HA -0.186 4.165 4.340 0.018 0.000 0.210 517 L C 2.195 179.048 176.870 -0.028 0.000 1.081 517 L CA 1.243 55.945 54.840 -0.230 0.000 0.752 517 L CB -0.123 41.573 42.059 -0.606 0.000 0.896 517 L HN 0.069 nan 8.230 nan 0.000 0.433 518 S N -0.611 115.050 115.700 -0.065 0.000 2.355 518 S HA -0.143 4.338 4.470 0.018 0.000 0.222 518 S C 1.980 176.412 174.600 -0.280 0.000 1.031 518 S CA 1.430 59.442 58.200 -0.313 0.000 0.993 518 S CB -0.051 63.043 63.200 -0.176 0.000 0.859 518 S HN 0.487 nan 8.310 nan 0.000 0.453 519 S N 1.654 117.310 115.700 -0.073 0.000 2.383 519 S HA -0.009 4.472 4.470 0.018 0.000 0.229 519 S C 1.746 176.368 174.600 0.037 0.000 1.030 519 S CA 1.017 59.213 58.200 -0.006 0.000 1.002 519 S CB -0.370 62.870 63.200 0.066 0.000 0.829 519 S HN 0.399 nan 8.310 nan 0.000 0.467 520 I N 0.020 120.649 120.570 0.099 0.000 2.439 520 I HA -0.094 4.087 4.170 0.018 0.000 0.251 520 I C 2.027 178.197 176.117 0.089 0.000 1.139 520 I CA 0.750 62.130 61.300 0.133 0.000 1.438 520 I CB -0.155 37.988 38.000 0.237 0.000 1.085 520 I HN 0.193 nan 8.210 nan 0.000 0.427 521 F N 1.089 120.964 119.950 -0.125 0.000 2.039 521 F HA -0.183 4.354 4.527 0.016 0.000 0.294 521 F C 2.396 178.062 175.800 -0.224 0.000 1.130 521 F CA 1.606 59.505 58.000 -0.168 0.000 1.189 521 F CB -0.594 38.181 39.000 -0.375 0.000 0.983 521 F HN -0.270 nan 8.300 nan 0.000 0.471 522 V N -0.629 119.275 119.914 -0.017 0.000 2.453 522 V HA -0.331 3.800 4.120 0.018 0.000 0.252 522 V C 2.656 178.736 176.094 -0.023 0.000 1.068 522 V CA 2.107 64.374 62.300 -0.056 0.000 1.070 522 V CB -0.986 30.795 31.823 -0.070 0.000 0.664 522 V HN 0.508 nan 8.190 nan 0.000 0.461 523 S N -0.739 114.963 115.700 0.003 0.000 2.355 523 S HA -0.191 4.290 4.470 0.018 0.000 0.222 523 S C 2.101 176.708 174.600 0.013 0.000 1.031 523 S CA 2.150 60.362 58.200 0.020 0.000 0.993 523 S CB -0.325 62.901 63.200 0.043 0.000 0.859 523 S HN 0.699 nan 8.310 nan 0.000 0.453 524 T N 3.113 117.670 114.554 0.005 0.000 2.788 524 T HA -0.032 4.329 4.350 0.018 0.000 0.268 524 T C 1.622 176.334 174.700 0.020 0.000 1.044 524 T CA 1.544 63.657 62.100 0.022 0.000 1.139 524 T CB -0.533 68.339 68.868 0.007 0.000 0.867 524 T HN 0.753 nan 8.240 nan 0.000 0.454 525 I N -0.572 119.937 120.570 -0.100 0.000 3.735 525 I HA 0.263 4.444 4.170 0.018 0.000 0.310 525 I C 0.311 176.346 176.117 -0.136 0.000 1.270 525 I CA 0.110 61.272 61.300 -0.230 0.000 1.207 525 I CB -0.332 37.479 38.000 -0.315 0.000 1.013 525 I HN -0.057 nan 8.210 nan 0.000 0.452 526 D N 2.422 122.791 120.400 -0.052 0.000 2.772 526 D HA -0.134 4.517 4.640 0.018 0.000 0.233 526 D C 0.783 177.076 176.300 -0.011 0.000 1.143 526 D CA 0.921 54.917 54.000 -0.006 0.000 0.700 526 D CB -0.981 39.836 40.800 0.028 0.000 1.076 526 D HN 0.666 nan 8.370 nan 0.000 0.430 527 G N -1.160 107.592 108.800 -0.081 0.000 2.683 527 G HA2 0.569 4.540 3.960 0.018 0.000 0.260 527 G HA3 0.569 4.540 3.960 0.018 0.000 0.260 527 G C 0.739 175.738 174.900 0.166 0.000 1.238 527 G CA 0.101 45.200 45.100 -0.001 0.000 0.934 527 G HN 0.507 nan 8.290 nan 0.000 0.534 528 G N -2.210 106.768 108.800 0.297 0.000 3.183 528 G HA2 0.575 4.546 3.960 0.018 0.000 0.247 528 G HA3 0.575 4.546 3.960 0.018 0.000 0.247 528 G C 1.191 176.207 174.900 0.194 0.000 1.211 528 G CA 0.591 45.808 45.100 0.195 0.000 0.835 528 G HN 1.083 nan 8.290 nan 0.000 0.604 529 A N -0.362 122.533 122.820 0.126 0.000 1.917 529 A HA -0.074 4.257 4.320 0.018 0.000 0.219 529 A C 2.055 179.687 177.584 0.080 0.000 1.182 529 A CA 2.627 54.718 52.037 0.091 0.000 0.633 529 A CB -0.682 18.351 19.000 0.056 0.000 0.819 529 A HN 0.596 nan 8.150 nan 0.000 0.448 530 E N -0.871 119.364 120.200 0.058 0.000 2.085 530 E HA -0.154 4.207 4.350 0.018 0.000 0.194 530 E C 1.582 178.139 176.600 -0.072 0.000 0.994 530 E CA 1.492 57.864 56.400 -0.046 0.000 0.801 530 E CB -0.432 29.194 29.700 -0.124 0.000 0.743 530 E HN 0.723 nan 8.360 nan 0.000 0.453 531 F N 0.694 120.681 119.950 0.063 0.000 2.325 531 F HA -0.057 4.480 4.527 0.017 0.000 0.299 531 F C 2.192 178.109 175.800 0.195 0.000 1.090 531 F CA 0.895 58.974 58.000 0.132 0.000 1.392 531 F CB 0.119 39.236 39.000 0.194 0.000 1.053 531 F HN 0.008 nan 8.300 nan 0.000 0.521 532 E N 0.209 120.582 120.200 0.288 0.000 2.072 532 E HA -0.236 4.125 4.350 0.018 0.000 0.191 532 E C 2.181 178.866 176.600 0.142 0.000 0.985 532 E CA 1.083 57.603 56.400 0.201 0.000 0.801 532 E CB -0.052 29.725 29.700 0.128 0.000 0.750 532 E HN 0.232 nan 8.360 nan 0.000 0.452 533 K N 0.846 121.289 120.400 0.071 0.000 2.026 533 K HA -0.147 4.184 4.320 0.018 0.000 0.208 533 K C 2.243 178.819 176.600 -0.040 0.000 1.048 533 K CA 0.889 57.178 56.287 0.004 0.000 0.929 533 K CB -0.187 32.294 32.500 -0.032 0.000 0.713 533 K HN 0.143 nan 8.250 nan 0.000 0.439 534 L N 0.396 121.567 121.223 -0.086 0.000 2.013 534 L HA -0.204 4.147 4.340 0.018 0.000 0.212 534 L C 2.015 178.739 176.870 -0.244 0.000 1.073 534 L CA 1.799 56.501 54.840 -0.230 0.000 0.753 534 L CB -0.343 41.500 42.059 -0.361 0.000 0.890 534 L HN 0.245 nan 8.230 nan 0.000 0.432 535 F N -0.467 119.430 119.950 -0.089 0.000 2.502 535 F HA -0.105 4.434 4.527 0.020 0.000 0.298 535 F C 2.600 178.352 175.800 -0.079 0.000 1.111 535 F CA 0.873 58.815 58.000 -0.097 0.000 1.445 535 F CB -0.028 38.935 39.000 -0.062 0.000 1.081 535 F HN 0.072 nan 8.300 nan 0.000 0.558 536 S N 0.340 116.090 115.700 0.084 0.000 2.371 536 S HA -0.118 4.363 4.470 0.018 0.000 0.224 536 S C 2.075 176.657 174.600 -0.029 0.000 1.029 536 S CA 0.970 59.190 58.200 0.033 0.000 0.978 536 S CB -0.274 62.936 63.200 0.018 0.000 0.833 536 S HN 0.254 nan 8.310 nan 0.000 0.466 537 I N 1.519 122.044 120.570 -0.075 0.000 2.179 537 I HA -0.194 3.987 4.170 0.018 0.000 0.242 537 I C 2.004 178.035 176.117 -0.144 0.000 1.088 537 I CA 1.196 62.428 61.300 -0.114 0.000 1.357 537 I CB -0.386 37.525 38.000 -0.148 0.000 1.051 537 I HN 0.247 nan 8.210 nan 0.000 0.409 538 I N -0.157 120.300 120.570 -0.189 0.000 2.163 538 I HA -0.368 3.813 4.170 0.018 0.000 0.243 538 I C 2.624 178.631 176.117 -0.183 0.000 1.085 538 I CA 1.347 62.515 61.300 -0.220 0.000 1.347 538 I CB -0.521 37.291 38.000 -0.313 0.000 1.044 538 I HN 0.382 nan 8.210 nan 0.000 0.408 539 C N 0.624 119.868 119.300 -0.094 0.000 2.453 539 C HA -0.091 4.380 4.460 0.018 0.000 0.277 539 C C 2.759 177.673 174.990 -0.127 0.000 1.262 539 C CA 0.340 59.302 59.018 -0.094 0.000 1.718 539 C CB -0.709 27.052 27.740 0.035 0.000 2.031 539 C HN 0.418 nan 8.230 nan 0.000 0.480 540 I N 0.302 120.824 120.570 -0.081 0.000 2.163 540 I HA -0.225 3.956 4.170 0.018 0.000 0.243 540 I C 2.418 178.476 176.117 -0.098 0.000 1.085 540 I CA 1.321 62.579 61.300 -0.069 0.000 1.347 540 I CB -0.397 37.570 38.000 -0.054 0.000 1.044 540 I HN 0.244 nan 8.210 nan 0.000 0.408 541 L N 0.110 121.256 121.223 -0.129 0.000 2.046 541 L HA -0.180 4.171 4.340 0.018 0.000 0.208 541 L C 2.303 179.058 176.870 -0.193 0.000 1.077 541 L CA 1.774 56.531 54.840 -0.139 0.000 0.747 541 L CB -0.859 41.112 42.059 -0.147 0.000 0.896 541 L HN 0.216 nan 8.230 nan 0.000 0.432 542 L N -1.104 119.916 121.223 -0.337 0.000 2.141 542 L HA -0.179 4.172 4.340 0.018 0.000 0.209 542 L C 2.429 179.012 176.870 -0.478 0.000 1.094 542 L CA 0.923 55.393 54.840 -0.615 0.000 0.763 542 L CB -0.232 41.090 42.059 -1.228 0.000 0.908 542 L HN 0.247 nan 8.230 nan 0.000 0.437 543 R N -0.405 119.947 120.500 -0.246 0.000 2.310 543 R HA -0.054 4.297 4.340 0.018 0.000 0.202 543 R C 2.347 178.780 176.300 0.221 0.000 0.933 543 R CA 0.737 56.901 56.100 0.107 0.000 1.054 543 R CB 0.106 30.432 30.300 0.043 0.000 0.985 543 R HN 0.321 nan 8.270 nan 0.000 0.489 544 S N -0.110 115.632 115.700 0.069 0.000 2.383 544 S HA -0.180 4.301 4.470 0.018 0.000 0.229 544 S C 2.044 176.679 174.600 0.057 0.000 1.030 544 S CA 1.175 59.402 58.200 0.044 0.000 1.002 544 S CB -0.193 62.995 63.200 -0.020 0.000 0.829 544 S HN 0.415 nan 8.310 nan 0.000 0.467 545 A N 0.131 122.968 122.820 0.029 0.000 2.067 545 A HA 0.209 4.540 4.320 0.018 0.000 0.219 545 A C 0.829 178.341 177.584 -0.119 0.000 1.158 545 A CA 0.437 52.414 52.037 -0.100 0.000 0.661 545 A CB -0.699 18.161 19.000 -0.233 0.000 0.801 545 A HN 0.651 nan 8.150 nan 0.000 0.452 546 Y N 0.000 120.318 120.300 0.031 0.000 2.660 546 Y HA 0.000 4.565 4.550 0.025 0.000 0.201 546 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 546 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 546 Y HN 0.000 nan 8.280 nan 0.000 0.758