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 1bzq_1_C DATA FIRST_RESID 401 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 401 K C 0.000 176.610 176.600 0.016 0.000 0.988 401 K CA 0.000 56.295 56.287 0.013 0.000 0.838 401 K CB 0.000 32.507 32.500 0.011 0.000 1.064 402 E N 2.292 122.502 120.200 0.017 0.000 2.289 402 E HA 0.193 4.541 4.350 -0.003 0.000 0.278 402 E C -0.525 176.091 176.600 0.027 0.000 1.032 402 E CA -0.133 56.280 56.400 0.022 0.000 0.854 402 E CB 0.863 30.575 29.700 0.021 0.000 1.046 402 E HN 0.271 nan 8.360 nan 0.000 0.409 403 T N 1.157 115.730 114.554 0.032 0.000 2.849 403 T HA 0.392 4.740 4.350 -0.003 0.000 0.284 403 T C 1.253 175.983 174.700 0.050 0.000 1.004 403 T CA -0.176 61.945 62.100 0.035 0.000 1.021 403 T CB 1.592 70.479 68.868 0.032 0.000 1.013 403 T HN 0.506 nan 8.240 nan 0.000 0.527 404 A N 1.636 124.485 122.820 0.049 0.000 1.873 404 A HA 0.066 4.384 4.320 -0.003 0.000 0.218 404 A C 2.698 180.341 177.584 0.098 0.000 1.193 404 A CA 2.349 54.427 52.037 0.068 0.000 0.629 404 A CB -1.686 17.342 19.000 0.047 0.000 0.826 404 A HN 1.342 nan 8.150 nan 0.000 0.447 405 A N -0.202 122.658 122.820 0.065 0.000 1.873 405 A HA 0.029 4.348 4.320 -0.003 0.000 0.218 405 A C 2.585 180.254 177.584 0.142 0.000 1.193 405 A CA 2.861 54.945 52.037 0.078 0.000 0.629 405 A CB -1.306 17.714 19.000 0.033 0.000 0.826 405 A HN 1.277 nan 8.150 nan 0.000 0.447 406 A N -0.359 122.519 122.820 0.097 0.000 1.883 406 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 406 A C 2.143 179.782 177.584 0.093 0.000 1.186 406 A CA 2.359 54.448 52.037 0.087 0.000 0.624 406 A CB -0.553 18.480 19.000 0.055 0.000 0.822 406 A HN 0.616 nan 8.150 nan 0.000 0.444 407 K N -1.465 118.991 120.400 0.093 0.000 2.063 407 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 407 K C 1.779 178.436 176.600 0.095 0.000 1.048 407 K CA 1.798 58.128 56.287 0.071 0.000 0.928 407 K CB -0.396 32.148 32.500 0.074 0.000 0.713 407 K HN 0.403 nan 8.250 nan 0.000 0.442 408 F N 2.252 122.241 119.950 0.065 0.000 2.065 408 F HA -0.237 4.288 4.527 -0.003 0.000 0.298 408 F C 1.902 177.762 175.800 0.100 0.000 1.112 408 F CA 1.991 60.078 58.000 0.145 0.000 1.212 408 F CB -0.187 38.885 39.000 0.119 0.000 0.975 408 F HN 0.154 nan 8.300 nan 0.000 0.476 409 E N 0.157 120.476 120.200 0.198 0.000 2.033 409 E HA -0.335 4.013 4.350 -0.003 0.000 0.199 409 E C 2.359 178.927 176.600 -0.053 0.000 1.011 409 E CA 1.717 58.166 56.400 0.081 0.000 0.815 409 E CB -0.596 29.181 29.700 0.127 0.000 0.755 409 E HN 0.442 nan 8.360 nan 0.000 0.451 410 R N 1.066 121.543 120.500 -0.038 0.000 2.094 410 R HA -0.224 4.114 4.340 -0.003 0.000 0.239 410 R C 2.341 178.534 176.300 -0.179 0.000 1.137 410 R CA 2.027 58.088 56.100 -0.066 0.000 0.943 410 R CB -0.088 30.184 30.300 -0.045 0.000 0.850 410 R HN 0.226 nan 8.270 nan 0.000 0.433 411 Q N -1.535 118.048 119.800 -0.362 0.000 2.167 411 Q HA -0.119 4.219 4.340 -0.003 0.000 0.202 411 Q C 1.040 176.343 176.000 -1.162 0.000 0.970 411 Q CA 1.152 56.518 55.803 -0.729 0.000 0.855 411 Q CB 0.262 28.427 28.738 -0.955 0.000 0.911 411 Q HN 0.647 nan 8.270 nan 0.000 0.438 412 H N -2.328 116.343 119.070 -0.665 0.000 3.360 412 H HA 0.239 4.793 4.556 -0.002 0.000 0.262 412 H C -0.040 175.020 175.328 -0.446 0.000 1.149 412 H CA -0.102 55.459 56.048 -0.812 0.000 1.181 412 H CB 0.849 30.005 29.762 -1.011 0.000 1.564 412 H HN 0.103 nan 8.280 nan 0.000 0.565 413 M N 1.893 121.405 119.600 -0.147 0.000 2.080 413 M HA 0.183 4.661 4.480 -0.003 0.000 0.350 413 M C -0.352 176.026 176.300 0.130 0.000 1.173 413 M CA -0.181 55.126 55.300 0.012 0.000 1.052 413 M CB 1.208 33.835 32.600 0.045 0.000 1.577 413 M HN -0.017 nan 8.290 nan 0.000 0.455 414 D N 1.525 122.017 120.400 0.153 0.000 2.552 414 D HA 0.304 4.942 4.640 -0.003 0.000 0.285 414 D C 0.329 176.751 176.300 0.205 0.000 1.206 414 D CA -0.035 54.080 54.000 0.190 0.000 0.826 414 D CB 0.738 41.688 40.800 0.250 0.000 1.179 414 D HN 0.418 nan 8.370 nan 0.000 0.508 415 S N -0.170 115.611 115.700 0.136 0.000 2.419 415 S HA -0.139 4.329 4.470 -0.003 0.000 0.233 415 S C 1.661 176.316 174.600 0.092 0.000 1.016 415 S CA 0.906 59.174 58.200 0.114 0.000 0.974 415 S CB -0.124 63.126 63.200 0.083 0.000 0.786 415 S HN 0.539 nan 8.310 nan 0.000 0.492 416 S N 1.055 116.802 115.700 0.079 0.000 2.981 416 S HA 0.211 4.679 4.470 -0.003 0.000 0.235 416 S C 0.346 174.951 174.600 0.009 0.000 0.983 416 S CA 0.064 58.288 58.200 0.041 0.000 1.051 416 S CB -0.563 62.660 63.200 0.039 0.000 0.814 416 S HN 0.429 nan 8.310 nan 0.000 0.518 417 T N -0.426 114.123 114.554 -0.009 0.000 2.827 417 T HA 0.407 4.755 4.350 -0.003 0.000 0.328 417 T C 0.368 174.952 174.700 -0.192 0.000 1.598 417 T CA -0.011 62.005 62.100 -0.141 0.000 1.043 417 T CB 0.994 69.698 68.868 -0.272 0.000 1.447 417 T HN 0.170 nan 8.240 nan 0.000 0.491 418 S N 1.181 116.730 115.700 -0.252 0.000 2.511 418 S HA 0.703 5.171 4.470 -0.003 0.000 0.214 418 S C 0.646 175.049 174.600 -0.328 0.000 0.997 418 S CA 0.274 58.361 58.200 -0.189 0.000 0.908 418 S CB 0.221 63.353 63.200 -0.114 0.000 0.803 418 S HN 1.586 nan 8.310 nan 0.000 0.504 419 A N 0.451 122.885 122.820 -0.644 0.000 2.586 419 A HA 0.710 5.029 4.320 -0.003 0.000 0.296 419 A C -0.521 176.588 177.584 -0.791 0.000 1.040 419 A CA -0.493 51.139 52.037 -0.675 0.000 0.701 419 A CB -0.124 18.709 19.000 -0.278 0.000 1.277 419 A HN 1.111 nan 8.150 nan 0.000 0.413 420 A N 1.787 124.160 122.820 -0.744 0.000 2.550 420 A HA 0.434 4.752 4.320 -0.003 0.000 0.263 420 A C 1.352 178.679 177.584 -0.429 0.000 1.065 420 A CA 0.767 52.275 52.037 -0.881 0.000 0.786 420 A CB -0.806 17.856 19.000 -0.564 0.000 0.985 420 A HN 1.845 nan 8.150 nan 0.000 0.518 421 S N 3.027 118.521 115.700 -0.344 0.000 2.462 421 S HA -0.139 4.329 4.470 -0.003 0.000 0.219 421 S C 1.677 176.230 174.600 -0.079 0.000 1.048 421 S CA 1.241 59.346 58.200 -0.160 0.000 1.119 421 S CB -1.003 62.142 63.200 -0.092 0.000 1.100 421 S HN 1.399 nan 8.310 nan 0.000 0.411 422 S N 0.647 116.340 115.700 -0.013 0.000 2.484 422 S HA 0.302 4.770 4.470 -0.003 0.000 0.256 422 S C 1.141 175.760 174.600 0.033 0.000 1.223 422 S CA 0.098 58.305 58.200 0.011 0.000 1.002 422 S CB 0.572 63.787 63.200 0.026 0.000 1.043 422 S HN 0.412 nan 8.310 nan 0.000 0.517 423 S N -0.735 114.990 115.700 0.042 0.000 2.539 423 S HA 0.258 4.726 4.470 -0.003 0.000 0.221 423 S C 0.574 175.218 174.600 0.073 0.000 0.987 423 S CA -0.318 57.915 58.200 0.055 0.000 0.929 423 S CB -0.846 62.376 63.200 0.036 0.000 0.832 423 S HN 0.677 nan 8.310 nan 0.000 0.492 424 N N 0.554 119.297 118.700 0.071 0.000 2.389 424 N HA 0.270 5.008 4.740 -0.003 0.000 0.260 424 N C 0.284 175.824 175.510 0.050 0.000 1.191 424 N CA -0.289 52.794 53.050 0.055 0.000 0.885 424 N CB -0.045 38.460 38.487 0.030 0.000 1.162 424 N HN 0.483 nan 8.380 nan 0.000 0.512 425 Y N -0.342 119.932 120.300 -0.043 0.000 2.184 425 Y HA -0.108 4.441 4.550 -0.003 0.000 0.290 425 Y C 1.936 177.761 175.900 -0.125 0.000 1.129 425 Y CA 1.509 59.553 58.100 -0.094 0.000 1.144 425 Y CB -0.313 38.087 38.460 -0.101 0.000 0.995 425 Y HN 0.178 nan 8.280 nan 0.000 0.513 426 c N 1.070 119.595 118.600 -0.125 0.000 2.429 426 c HA -0.177 4.391 4.570 -0.003 0.000 0.277 426 c C 2.510 176.480 174.090 -0.200 0.000 1.262 426 c CA 1.356 57.550 56.329 -0.225 0.000 1.733 426 c CB -1.371 41.128 42.510 -0.018 0.000 2.010 426 c HN 0.626 nan 8.230 nan 0.000 0.483 427 N N 0.854 119.543 118.700 -0.018 0.000 2.043 427 N HA -0.154 4.584 4.740 -0.003 0.000 0.193 427 N C 1.784 177.262 175.510 -0.054 0.000 1.037 427 N CA 1.538 54.620 53.050 0.055 0.000 0.851 427 N CB -0.553 37.974 38.487 0.067 0.000 1.027 427 N HN 0.651 nan 8.380 nan 0.000 0.422 428 Q N -0.432 119.287 119.800 -0.136 0.000 2.016 428 Q HA -0.034 4.305 4.340 -0.003 0.000 0.200 428 Q C 2.015 177.864 176.000 -0.252 0.000 0.978 428 Q CA 1.244 56.950 55.803 -0.162 0.000 0.833 428 Q CB -0.135 28.511 28.738 -0.154 0.000 0.895 428 Q HN 0.219 nan 8.270 nan 0.000 0.427 429 M N -0.179 119.130 119.600 -0.485 0.000 2.077 429 M HA -0.125 4.353 4.480 -0.003 0.000 0.261 429 M C 1.916 178.038 176.300 -0.297 0.000 1.070 429 M CA 1.451 56.394 55.300 -0.595 0.000 1.125 429 M CB -0.119 31.653 32.600 -1.379 0.000 1.339 429 M HN 0.184 nan 8.290 nan 0.000 0.409 430 M N -0.141 119.303 119.600 -0.260 0.000 2.082 430 M HA -0.246 4.232 4.480 -0.003 0.000 0.258 430 M C 2.150 178.419 176.300 -0.051 0.000 1.069 430 M CA 1.986 57.193 55.300 -0.155 0.000 1.102 430 M CB -1.434 30.913 32.600 -0.422 0.000 1.336 430 M HN 0.299 nan 8.290 nan 0.000 0.404 431 K N 0.440 120.822 120.400 -0.030 0.000 2.057 431 K HA -0.072 4.246 4.320 -0.003 0.000 0.206 431 K C 1.866 178.455 176.600 -0.018 0.000 1.050 431 K CA 1.926 58.218 56.287 0.009 0.000 0.935 431 K CB -0.358 32.153 32.500 0.018 0.000 0.715 431 K HN 0.320 nan 8.250 nan 0.000 0.439 432 S N -0.203 115.463 115.700 -0.057 0.000 2.561 432 S HA 0.036 4.504 4.470 -0.003 0.000 0.225 432 S C 1.261 175.840 174.600 -0.035 0.000 0.977 432 S CA -0.062 58.107 58.200 -0.051 0.000 0.926 432 S CB -0.168 62.985 63.200 -0.078 0.000 0.769 432 S HN 0.352 nan 8.310 nan 0.000 0.533 433 R N 1.135 121.620 120.500 -0.025 0.000 2.468 433 R HA 0.315 4.654 4.340 -0.003 0.000 0.280 433 R C -0.163 176.126 176.300 -0.019 0.000 0.963 433 R CA -0.143 55.952 56.100 -0.010 0.000 1.083 433 R CB -0.321 29.997 30.300 0.030 0.000 1.200 433 R HN 0.334 nan 8.270 nan 0.000 0.541 434 N N 1.261 119.956 118.700 -0.009 0.000 2.754 434 N HA -0.148 4.590 4.740 -0.003 0.000 0.248 434 N C 0.129 175.637 175.510 -0.004 0.000 1.093 434 N CA 0.498 53.549 53.050 0.002 0.000 0.699 434 N CB -0.998 37.489 38.487 -0.001 0.000 1.016 434 N HN 0.311 nan 8.380 nan 0.000 0.552 435 L N -0.380 120.838 121.223 -0.008 0.000 2.628 435 L HA 0.128 4.467 4.340 -0.003 0.000 0.229 435 L C 1.621 178.525 176.870 0.057 0.000 1.137 435 L CA 0.877 55.707 54.840 -0.017 0.000 0.909 435 L CB 0.136 42.143 42.059 -0.086 0.000 1.137 435 L HN 0.213 nan 8.230 nan 0.000 0.470 436 T N -5.603 109.009 114.554 0.096 0.000 3.170 436 T HA 0.108 4.456 4.350 -0.003 0.000 0.288 436 T C 1.241 176.067 174.700 0.210 0.000 0.992 436 T CA -0.368 61.838 62.100 0.177 0.000 0.909 436 T CB 0.558 69.559 68.868 0.221 0.000 1.133 436 T HN 0.031 nan 8.240 nan 0.000 0.530 437 K N 1.953 122.429 120.400 0.126 0.000 1.965 437 K HA -0.105 4.214 4.320 -0.003 0.000 0.214 437 K C 1.504 178.193 176.600 0.149 0.000 1.046 437 K CA 2.129 58.498 56.287 0.137 0.000 0.944 437 K CB -0.170 32.367 32.500 0.063 0.000 0.726 437 K HN 0.092 nan 8.250 nan 0.000 0.441 438 D N -0.062 120.322 120.400 -0.028 0.000 2.305 438 D HA 0.020 4.658 4.640 -0.003 0.000 0.206 438 D C 0.002 175.896 176.300 -0.676 0.000 0.974 438 D CA 0.607 54.491 54.000 -0.193 0.000 0.871 438 D CB 0.375 41.103 40.800 -0.121 0.000 0.947 438 D HN 0.309 nan 8.370 nan 0.000 0.516 439 R N -1.984 118.182 120.500 -0.557 0.000 2.774 439 R HA 0.317 4.655 4.340 -0.003 0.000 0.279 439 R C -1.528 174.702 176.300 -0.116 0.000 1.022 439 R CA -0.704 55.012 56.100 -0.640 0.000 0.855 439 R CB 0.183 30.231 30.300 -0.420 0.000 1.279 439 R HN -0.221 nan 8.270 nan 0.000 0.485 440 c N 1.910 120.513 118.600 0.005 0.000 2.520 440 c HA 0.298 4.866 4.570 -0.003 0.000 0.369 440 c C 0.310 174.465 174.090 0.108 0.000 1.244 440 c CA -0.251 56.143 56.329 0.108 0.000 1.677 440 c CB -0.885 41.638 42.510 0.020 0.000 2.324 440 c HN 0.691 nan 8.230 nan 0.000 0.557 441 K N 5.441 125.944 120.400 0.171 0.000 2.436 441 K HA 0.047 4.365 4.320 -0.003 0.000 0.282 441 K C -1.387 175.341 176.600 0.214 0.000 1.044 441 K CA -0.729 55.635 56.287 0.128 0.000 1.028 441 K CB 0.744 33.281 32.500 0.061 0.000 0.919 441 K HN 0.322 nan 8.250 nan 0.000 0.474 442 P HA -0.202 nan 4.420 nan 0.000 0.214 442 P C -0.138 177.274 177.300 0.186 0.000 1.163 442 P CA 1.046 64.223 63.100 0.128 0.000 0.889 442 P CB -0.031 31.712 31.700 0.071 0.000 0.790 443 V N -4.544 115.445 119.914 0.126 0.000 2.925 443 V HA 0.777 4.896 4.120 -0.003 0.000 0.311 443 V C -0.944 175.153 176.094 0.005 0.000 1.104 443 V CA -1.090 61.266 62.300 0.093 0.000 0.954 443 V CB 1.976 33.844 31.823 0.074 0.000 1.022 443 V HN -0.063 nan 8.190 nan 0.000 0.427 444 N N 0.648 119.305 118.700 -0.073 0.000 2.396 444 N HA 0.767 5.505 4.740 -0.003 0.000 0.275 444 N C -1.320 174.023 175.510 -0.279 0.000 1.218 444 N CA -0.203 52.714 53.050 -0.222 0.000 0.812 444 N CB 2.841 41.101 38.487 -0.379 0.000 1.592 444 N HN 0.951 nan 8.380 nan 0.000 0.480 445 T N 1.770 116.042 114.554 -0.470 0.000 2.848 445 T HA 0.514 4.863 4.350 -0.003 0.000 0.285 445 T C -1.131 173.160 174.700 -0.680 0.000 0.995 445 T CA -0.262 61.513 62.100 -0.542 0.000 0.970 445 T CB 0.227 68.584 68.868 -0.851 0.000 0.976 445 T HN 0.246 nan 8.240 nan 0.000 0.441 446 F N 1.535 121.291 119.950 -0.323 0.000 2.425 446 F HA 0.623 5.149 4.527 -0.003 0.000 0.331 446 F C 0.184 175.706 175.800 -0.464 0.000 1.085 446 F CA -0.944 56.856 58.000 -0.335 0.000 1.028 446 F CB 1.355 40.235 39.000 -0.200 0.000 1.177 446 F HN 0.172 nan 8.300 nan 0.000 0.487 447 V N 2.806 122.591 119.914 -0.215 0.000 2.398 447 V HA 0.229 4.348 4.120 -0.003 0.000 0.286 447 V C -0.171 175.801 176.094 -0.203 0.000 1.026 447 V CA -0.813 61.380 62.300 -0.179 0.000 0.868 447 V CB 1.129 32.956 31.823 0.006 0.000 0.982 447 V HN 0.651 nan 8.190 nan 0.000 0.443 448 H N 3.576 122.679 119.070 0.055 0.000 2.540 448 H HA 0.457 5.012 4.556 -0.003 0.000 0.264 448 H C -0.004 175.341 175.328 0.028 0.000 1.427 448 H CA -0.155 55.907 56.048 0.024 0.000 1.103 448 H CB 0.231 29.976 29.762 -0.029 0.000 1.572 448 H HN 0.633 nan 8.280 nan 0.000 0.511 449 E N 0.441 120.714 120.200 0.120 0.000 2.393 449 E HA 0.268 4.616 4.350 -0.003 0.000 0.265 449 E C 0.172 176.825 176.600 0.088 0.000 0.941 449 E CA -0.795 55.662 56.400 0.095 0.000 0.801 449 E CB 1.758 31.509 29.700 0.085 0.000 1.313 449 E HN 0.282 nan 8.360 nan 0.000 0.435 450 S N 0.074 115.817 115.700 0.072 0.000 2.593 450 S HA 0.066 4.534 4.470 -0.003 0.000 0.269 450 S C 1.156 175.802 174.600 0.076 0.000 1.334 450 S CA -0.595 57.645 58.200 0.067 0.000 1.015 450 S CB 0.681 63.912 63.200 0.051 0.000 0.912 450 S HN 0.479 nan 8.310 nan 0.000 0.541 451 L N 2.212 123.480 121.223 0.075 0.000 1.970 451 L HA 0.002 4.340 4.340 -0.003 0.000 0.212 451 L C 2.713 179.621 176.870 0.063 0.000 1.071 451 L CA 2.552 57.443 54.840 0.085 0.000 0.751 451 L CB -1.962 40.143 42.059 0.076 0.000 0.889 451 L HN 0.972 nan 8.230 nan 0.000 0.432 452 A N -0.714 122.133 122.820 0.045 0.000 1.927 452 A HA -0.298 4.020 4.320 -0.003 0.000 0.220 452 A C 1.985 179.584 177.584 0.025 0.000 1.185 452 A CA 2.266 54.321 52.037 0.029 0.000 0.639 452 A CB -1.053 17.963 19.000 0.027 0.000 0.820 452 A HN 0.591 nan 8.150 nan 0.000 0.451 453 D N -0.847 119.576 120.400 0.037 0.000 2.178 453 D HA -0.040 4.599 4.640 -0.003 0.000 0.202 453 D C 1.898 178.217 176.300 0.030 0.000 0.974 453 D CA 1.155 55.176 54.000 0.035 0.000 0.841 453 D CB -0.205 40.623 40.800 0.047 0.000 0.953 453 D HN 0.259 nan 8.370 nan 0.000 0.478 454 V N 0.968 120.912 119.914 0.051 0.000 2.649 454 V HA -0.158 3.960 4.120 -0.003 0.000 0.248 454 V C 2.220 178.304 176.094 -0.017 0.000 1.054 454 V CA 1.143 63.480 62.300 0.061 0.000 1.073 454 V CB -0.416 31.506 31.823 0.164 0.000 0.699 454 V HN 0.238 nan 8.190 nan 0.000 0.463 455 Q N 0.696 120.479 119.800 -0.028 0.000 2.224 455 Q HA -0.048 4.290 4.340 -0.003 0.000 0.203 455 Q C 2.233 178.168 176.000 -0.108 0.000 0.970 455 Q CA 1.490 57.237 55.803 -0.094 0.000 0.865 455 Q CB -0.367 28.334 28.738 -0.061 0.000 0.922 455 Q HN 0.618 nan 8.270 nan 0.000 0.445 456 A N 0.848 123.627 122.820 -0.070 0.000 2.119 456 A HA -0.006 4.313 4.320 -0.003 0.000 0.216 456 A C 2.233 179.742 177.584 -0.124 0.000 1.152 456 A CA 0.404 52.397 52.037 -0.073 0.000 0.708 456 A CB -0.278 18.706 19.000 -0.028 0.000 0.805 456 A HN 0.182 nan 8.150 nan 0.000 0.460 457 V N -0.764 119.071 119.914 -0.132 0.000 2.594 457 V HA -0.297 3.822 4.120 -0.003 0.000 0.253 457 V C 2.306 178.274 176.094 -0.210 0.000 1.069 457 V CA 1.831 64.037 62.300 -0.157 0.000 1.082 457 V CB -1.022 30.740 31.823 -0.102 0.000 0.680 457 V HN 0.730 nan 8.190 nan 0.000 0.469 458 c N -0.302 118.106 118.600 -0.321 0.000 2.430 458 c HA -0.054 4.515 4.570 -0.003 0.000 0.288 458 c C 2.468 176.125 174.090 -0.722 0.000 1.448 458 c CA 1.019 56.968 56.329 -0.632 0.000 1.784 458 c CB -1.266 40.911 42.510 -0.556 0.000 1.776 458 c HN 0.553 nan 8.230 nan 0.000 0.547 459 S N -0.408 115.088 115.700 -0.340 0.000 2.554 459 S HA 0.105 4.573 4.470 -0.003 0.000 0.226 459 S C 0.868 175.421 174.600 -0.079 0.000 0.980 459 S CA -0.050 58.044 58.200 -0.177 0.000 0.939 459 S CB 0.118 63.273 63.200 -0.075 0.000 0.832 459 S HN 0.703 nan 8.310 nan 0.000 0.486 460 Q N 1.171 120.895 119.800 -0.126 0.000 3.058 460 Q HA 0.354 4.692 4.340 -0.003 0.000 0.200 460 Q C -0.017 176.006 176.000 0.038 0.000 1.157 460 Q CA -0.777 54.820 55.803 -0.344 0.000 0.438 460 Q CB 0.310 28.463 28.738 -0.975 0.000 5.373 460 Q HN 0.029 nan 8.270 nan 0.000 0.311 461 K N 2.552 122.925 120.400 -0.044 0.000 2.378 461 K HA 0.032 4.351 4.320 -0.003 0.000 0.288 461 K C -0.502 176.073 176.600 -0.042 0.000 1.057 461 K CA 0.094 56.423 56.287 0.070 0.000 0.971 461 K CB 0.095 32.640 32.500 0.075 0.000 0.975 461 K HN 0.413 nan 8.250 nan 0.000 0.475 462 N N 3.978 122.600 118.700 -0.129 0.000 2.442 462 N HA 0.092 4.831 4.740 -0.003 0.000 0.265 462 N C -0.696 174.638 175.510 -0.294 0.000 1.138 462 N CA -0.476 52.286 53.050 -0.481 0.000 0.956 462 N CB 0.660 38.954 38.487 -0.322 0.000 1.067 462 N HN 0.306 nan 8.380 nan 0.000 0.474 463 V N 0.519 120.241 119.914 -0.321 0.000 3.102 463 V HA 0.810 4.928 4.120 -0.003 0.000 0.312 463 V C -0.092 175.899 176.094 -0.172 0.000 1.135 463 V CA -1.259 60.929 62.300 -0.186 0.000 1.022 463 V CB 1.047 32.784 31.823 -0.144 0.000 1.056 463 V HN 0.662 nan 8.190 nan 0.000 0.436 464 A N 0.819 123.572 122.820 -0.111 0.000 2.388 464 A HA 0.597 4.915 4.320 -0.003 0.000 0.257 464 A C 0.478 178.019 177.584 -0.071 0.000 1.095 464 A CA -0.150 51.836 52.037 -0.085 0.000 0.791 464 A CB -0.095 18.870 19.000 -0.058 0.000 1.029 464 A HN 1.163 nan 8.150 nan 0.000 0.489 465 c N 1.310 119.878 118.600 -0.054 0.000 2.560 465 c HA 0.212 4.781 4.570 -0.003 0.000 0.334 465 c C 2.143 176.228 174.090 -0.009 0.000 1.404 465 c CA -0.597 55.719 56.329 -0.022 0.000 2.410 465 c CB 0.168 42.679 42.510 0.002 0.000 2.268 465 c HN 0.995 nan 8.230 nan 0.000 0.673 466 K N 1.197 121.608 120.400 0.018 0.000 2.097 466 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 466 K C 1.416 178.021 176.600 0.007 0.000 1.050 466 K CA 1.781 58.079 56.287 0.018 0.000 0.938 466 K CB -0.355 32.170 32.500 0.041 0.000 0.718 466 K HN 0.765 nan 8.250 nan 0.000 0.442 467 N N -0.425 118.275 118.700 -0.000 0.000 2.521 467 N HA -0.027 4.711 4.740 -0.003 0.000 0.188 467 N C 1.014 176.512 175.510 -0.020 0.000 1.146 467 N CA 1.114 54.155 53.050 -0.015 0.000 0.893 467 N CB 0.527 38.992 38.487 -0.036 0.000 0.975 467 N HN 0.272 nan 8.380 nan 0.000 0.451 468 G N -1.071 107.717 108.800 -0.020 0.000 2.284 468 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.216 468 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.216 468 G C -0.191 174.692 174.900 -0.028 0.000 1.009 468 G CA -0.042 45.045 45.100 -0.023 0.000 0.625 468 G HN 0.453 nan 8.290 nan 0.000 0.501 469 Q N 0.775 120.557 119.800 -0.031 0.000 2.428 469 Q HA 0.376 4.715 4.340 -0.003 0.000 0.276 469 Q C 1.243 177.219 176.000 -0.040 0.000 1.059 469 Q CA 1.146 56.930 55.803 -0.031 0.000 0.923 469 Q CB 0.464 29.183 28.738 -0.032 0.000 1.283 469 Q HN 0.609 nan 8.270 nan 0.000 0.447 470 T N -2.736 111.795 114.554 -0.039 0.000 3.129 470 T HA 0.077 4.425 4.350 -0.003 0.000 0.267 470 T C 0.396 175.044 174.700 -0.087 0.000 1.018 470 T CA -0.197 61.863 62.100 -0.067 0.000 0.903 470 T CB -0.575 68.262 68.868 -0.053 0.000 1.067 470 T HN 0.716 nan 8.240 nan 0.000 0.549 471 N N 0.052 118.731 118.700 -0.035 0.000 2.378 471 N HA 0.296 5.034 4.740 -0.003 0.000 0.243 471 N C -0.327 175.175 175.510 -0.012 0.000 1.137 471 N CA -0.597 52.478 53.050 0.042 0.000 0.862 471 N CB -0.214 38.364 38.487 0.152 0.000 1.116 471 N HN 0.181 nan 8.380 nan 0.000 0.499 472 c N 0.628 119.107 118.600 -0.201 0.000 2.358 472 c HA 0.436 5.004 4.570 -0.003 0.000 0.342 472 c C -0.796 173.015 174.090 -0.465 0.000 1.234 472 c CA -0.404 55.815 56.329 -0.184 0.000 1.969 472 c CB -0.438 42.000 42.510 -0.120 0.000 2.346 472 c HN 0.447 nan 8.230 nan 0.000 0.525 473 Y N 1.600 121.835 120.300 -0.109 0.000 2.338 473 Y HA 0.430 4.979 4.550 -0.001 0.000 0.333 473 Y C 0.146 175.957 175.900 -0.147 0.000 0.968 473 Y CA -0.233 57.797 58.100 -0.118 0.000 1.123 473 Y CB 1.050 39.434 38.460 -0.126 0.000 1.165 473 Y HN 0.613 nan 8.280 nan 0.000 0.452 474 Q N 2.447 122.221 119.800 -0.043 0.000 2.257 474 Q HA 0.431 4.769 4.340 -0.003 0.000 0.255 474 Q C -0.356 175.602 176.000 -0.069 0.000 0.920 474 Q CA -0.759 55.007 55.803 -0.060 0.000 0.927 474 Q CB 1.067 29.761 28.738 -0.074 0.000 1.229 474 Q HN 0.777 nan 8.270 nan 0.000 0.433 475 S N 3.338 119.028 115.700 -0.016 0.000 2.549 475 S HA 0.075 4.543 4.470 -0.003 0.000 0.279 475 S C 0.473 175.155 174.600 0.136 0.000 1.321 475 S CA -0.455 57.737 58.200 -0.012 0.000 1.054 475 S CB 0.402 63.637 63.200 0.058 0.000 0.899 475 S HN 0.647 nan 8.310 nan 0.000 0.497 476 Y N 2.985 123.365 120.300 0.133 0.000 2.049 476 Y HA -0.051 4.497 4.550 -0.004 0.000 0.277 476 Y C 2.034 178.081 175.900 0.246 0.000 1.143 476 Y CA 0.817 58.994 58.100 0.128 0.000 1.115 476 Y CB -1.338 37.171 38.460 0.082 0.000 0.975 476 Y HN 0.673 nan 8.280 nan 0.000 0.487 477 S N -0.152 115.755 115.700 0.345 0.000 2.641 477 S HA 0.323 4.791 4.470 -0.003 0.000 0.261 477 S C 0.329 174.954 174.600 0.041 0.000 1.257 477 S CA -0.299 58.020 58.200 0.198 0.000 0.983 477 S CB 0.692 63.961 63.200 0.114 0.000 0.990 477 S HN 0.367 nan 8.310 nan 0.000 0.572 478 T N -1.105 113.342 114.554 -0.178 0.000 2.929 478 T HA 0.741 5.089 4.350 -0.003 0.000 0.284 478 T C -0.399 174.238 174.700 -0.106 0.000 1.014 478 T CA -0.773 61.113 62.100 -0.356 0.000 1.051 478 T CB 0.533 69.160 68.868 -0.402 0.000 1.028 478 T HN 0.483 nan 8.240 nan 0.000 0.485 479 M N 1.249 120.814 119.600 -0.058 0.000 2.690 479 M HA 0.439 4.917 4.480 -0.003 0.000 0.302 479 M C 0.119 176.437 176.300 0.029 0.000 1.234 479 M CA -0.922 54.386 55.300 0.012 0.000 0.853 479 M CB 2.627 35.257 32.600 0.050 0.000 1.748 479 M HN 0.716 nan 8.290 nan 0.000 0.469 480 S N 2.994 118.731 115.700 0.061 0.000 2.423 480 S HA 0.461 4.929 4.470 -0.003 0.000 0.302 480 S C -0.607 174.061 174.600 0.113 0.000 1.143 480 S CA -0.664 57.597 58.200 0.101 0.000 1.080 480 S CB -0.722 62.559 63.200 0.136 0.000 1.081 480 S HN 0.499 nan 8.310 nan 0.000 0.522 481 I N 2.241 122.858 120.570 0.079 0.000 2.797 481 I HA 0.719 4.887 4.170 -0.003 0.000 0.307 481 I C -0.763 175.387 176.117 0.054 0.000 1.033 481 I CA -0.710 60.594 61.300 0.006 0.000 1.071 481 I CB 2.471 40.478 38.000 0.013 0.000 1.255 481 I HN 0.253 nan 8.210 nan 0.000 0.445 482 T N 2.476 117.041 114.554 0.019 0.000 2.833 482 T HA 0.315 4.663 4.350 -0.003 0.000 0.297 482 T C -0.933 173.830 174.700 0.106 0.000 1.015 482 T CA -0.318 61.855 62.100 0.121 0.000 0.963 482 T CB 0.824 69.846 68.868 0.256 0.000 0.955 482 T HN 0.506 nan 8.240 nan 0.000 0.449 483 D N 1.944 122.392 120.400 0.080 0.000 2.277 483 D HA 0.350 4.989 4.640 -0.003 0.000 0.249 483 D C -0.418 175.940 176.300 0.097 0.000 1.134 483 D CA -0.363 53.671 54.000 0.057 0.000 0.863 483 D CB 0.660 41.492 40.800 0.053 0.000 1.143 483 D HN 0.507 nan 8.370 nan 0.000 0.458 484 c N 3.776 122.422 118.600 0.076 0.000 2.281 484 c HA 0.530 5.098 4.570 -0.003 0.000 0.323 484 c C 0.629 174.812 174.090 0.156 0.000 1.270 484 c CA -0.783 55.600 56.329 0.090 0.000 1.559 484 c CB -0.213 42.269 42.510 -0.047 0.000 2.239 484 c HN 0.450 nan 8.230 nan 0.000 0.488 485 R N 1.520 122.160 120.500 0.232 0.000 2.589 485 R HA 0.413 4.751 4.340 -0.003 0.000 0.293 485 R C -0.213 176.255 176.300 0.281 0.000 0.963 485 R CA -0.347 55.889 56.100 0.227 0.000 0.905 485 R CB 1.103 31.480 30.300 0.128 0.000 1.144 485 R HN 0.828 nan 8.270 nan 0.000 0.459 486 E N 1.890 122.186 120.200 0.159 0.000 2.316 486 E HA 0.038 4.387 4.350 -0.003 0.000 0.275 486 E C -0.146 176.416 176.600 -0.064 0.000 1.029 486 E CA -0.378 55.952 56.400 -0.117 0.000 0.871 486 E CB 0.802 30.392 29.700 -0.184 0.000 1.022 486 E HN 0.662 nan 8.360 nan 0.000 0.418 487 T N 1.061 115.554 114.554 -0.102 0.000 2.750 487 T HA 0.202 4.550 4.350 -0.003 0.000 0.351 487 T C 1.144 175.814 174.700 -0.050 0.000 1.082 487 T CA -0.051 62.020 62.100 -0.048 0.000 1.022 487 T CB 0.817 69.657 68.868 -0.046 0.000 1.249 487 T HN 0.519 nan 8.240 nan 0.000 0.520 488 G N -0.724 108.058 108.800 -0.031 0.000 2.608 488 G HA2 0.011 3.970 3.960 -0.003 0.000 0.210 488 G HA3 0.011 3.970 3.960 -0.003 0.000 0.210 488 G C 1.805 176.686 174.900 -0.030 0.000 1.139 488 G CA 0.703 45.788 45.100 -0.024 0.000 0.812 488 G HN 0.809 nan 8.290 nan 0.000 0.529 489 S N 0.531 116.211 115.700 -0.032 0.000 2.399 489 S HA -0.029 4.440 4.470 -0.003 0.000 0.231 489 S C 1.609 176.181 174.600 -0.046 0.000 1.022 489 S CA 1.167 59.347 58.200 -0.032 0.000 0.983 489 S CB -0.481 62.703 63.200 -0.027 0.000 0.803 489 S HN 0.300 nan 8.310 nan 0.000 0.480 490 S N 1.154 116.810 115.700 -0.074 0.000 2.558 490 S HA 0.287 4.756 4.470 -0.003 0.000 0.288 490 S C -0.498 174.065 174.600 -0.062 0.000 1.318 490 S CA -0.040 58.099 58.200 -0.100 0.000 1.056 490 S CB 0.134 63.213 63.200 -0.201 0.000 0.853 490 S HN 0.574 nan 8.310 nan 0.000 0.505 491 K N 2.952 123.327 120.400 -0.041 0.000 2.587 491 K HA 0.167 4.485 4.320 -0.003 0.000 0.256 491 K C -1.710 174.911 176.600 0.034 0.000 0.974 491 K CA -0.650 55.640 56.287 0.004 0.000 0.855 491 K CB 0.821 33.320 32.500 -0.000 0.000 1.292 491 K HN 0.685 nan 8.250 nan 0.000 0.444 492 Y N 5.688 125.963 120.300 -0.041 0.000 2.810 492 Y HA 0.042 4.590 4.550 -0.003 0.000 0.332 492 Y C -1.444 174.445 175.900 -0.018 0.000 1.243 492 Y CA -0.501 57.583 58.100 -0.025 0.000 1.537 492 Y CB 0.814 39.264 38.460 -0.016 0.000 1.265 492 Y HN 0.507 nan 8.280 nan 0.000 0.572 493 P HA 0.063 nan 4.420 nan 0.000 0.261 493 P C -0.835 176.305 177.300 -0.266 0.000 1.352 493 P CA 0.264 62.866 63.100 -0.830 0.000 0.891 493 P CB 0.194 31.309 31.700 -0.975 0.000 1.383 494 N N 0.646 119.259 118.700 -0.144 0.000 2.767 494 N HA 0.152 4.890 4.740 -0.003 0.000 0.238 494 N C -0.680 174.801 175.510 -0.049 0.000 1.083 494 N CA -0.366 52.638 53.050 -0.077 0.000 0.964 494 N CB 0.331 38.777 38.487 -0.068 0.000 1.252 494 N HN 0.091 nan 8.380 nan 0.000 0.512 495 c N 2.241 120.831 118.600 -0.017 0.000 2.482 495 c HA 0.531 5.099 4.570 -0.003 0.000 0.378 495 c C 0.843 174.865 174.090 -0.113 0.000 1.284 495 c CA -0.729 55.558 56.329 -0.070 0.000 1.826 495 c CB -0.725 41.816 42.510 0.052 0.000 2.473 495 c HN 0.559 nan 8.230 nan 0.000 0.562 496 A N 3.982 126.650 122.820 -0.253 0.000 2.331 496 A HA 0.824 5.142 4.320 -0.003 0.000 0.320 496 A C -1.279 176.113 177.584 -0.320 0.000 1.138 496 A CA -0.305 51.633 52.037 -0.165 0.000 0.790 496 A CB 0.568 19.513 19.000 -0.091 0.000 1.206 496 A HN 0.812 nan 8.150 nan 0.000 0.470 497 Y N 0.814 121.125 120.300 0.018 0.000 2.536 497 Y HA 0.497 5.045 4.550 -0.003 0.000 0.347 497 Y C 0.375 176.294 175.900 0.031 0.000 1.000 497 Y CA -0.794 57.322 58.100 0.027 0.000 1.051 497 Y CB 2.230 40.708 38.460 0.031 0.000 1.259 497 Y HN 0.709 nan 8.280 nan 0.000 0.468 498 K N 0.334 120.860 120.400 0.210 0.000 2.185 498 K HA 0.573 4.891 4.320 -0.003 0.000 0.269 498 K C -1.072 175.619 176.600 0.152 0.000 0.987 498 K CA -0.643 55.728 56.287 0.141 0.000 0.865 498 K CB 1.189 33.747 32.500 0.095 0.000 1.090 498 K HN 0.511 nan 8.250 nan 0.000 0.450 499 T N 2.950 117.582 114.554 0.130 0.000 2.749 499 T HA 0.175 4.523 4.350 -0.003 0.000 0.295 499 T C -0.608 174.152 174.700 0.100 0.000 0.936 499 T CA -0.390 61.792 62.100 0.136 0.000 1.060 499 T CB 0.719 69.679 68.868 0.152 0.000 0.904 499 T HN 0.622 nan 8.240 nan 0.000 0.500 500 T N 3.524 118.136 114.554 0.098 0.000 2.912 500 T HA 0.329 4.677 4.350 -0.003 0.000 0.326 500 T C -0.172 174.567 174.700 0.065 0.000 1.080 500 T CA -0.879 61.264 62.100 0.071 0.000 1.000 500 T CB 1.211 70.119 68.868 0.067 0.000 1.008 500 T HN 0.361 nan 8.240 nan 0.000 0.473 501 Q N 2.196 122.023 119.800 0.046 0.000 2.340 501 Q HA 0.700 5.038 4.340 -0.003 0.000 0.249 501 Q C -0.630 175.392 176.000 0.036 0.000 0.957 501 Q CA -0.011 55.814 55.803 0.037 0.000 0.882 501 Q CB 0.724 29.463 28.738 0.002 0.000 1.235 501 Q HN 0.955 nan 8.270 nan 0.000 0.439 502 A N 3.268 126.113 122.820 0.042 0.000 2.586 502 A HA 0.599 4.918 4.320 -0.003 0.000 0.291 502 A C -1.547 176.057 177.584 0.033 0.000 1.062 502 A CA -0.888 51.170 52.037 0.035 0.000 0.666 502 A CB 1.196 20.221 19.000 0.042 0.000 1.281 502 A HN 0.809 nan 8.150 nan 0.000 0.421 503 N N 0.905 119.614 118.700 0.016 0.000 2.569 503 N HA 0.495 5.233 4.740 -0.003 0.000 0.254 503 N C -0.778 174.713 175.510 -0.032 0.000 1.004 503 N CA -0.575 52.473 53.050 -0.004 0.000 0.904 503 N CB 1.234 39.712 38.487 -0.015 0.000 1.165 503 N HN 0.580 nan 8.380 nan 0.000 0.513 504 K N 0.375 120.756 120.400 -0.032 0.000 2.399 504 K HA 0.435 4.753 4.320 -0.003 0.000 0.260 504 K C -0.844 175.695 176.600 -0.103 0.000 1.049 504 K CA -0.852 55.399 56.287 -0.060 0.000 0.890 504 K CB 1.249 33.775 32.500 0.044 0.000 1.430 504 K HN 0.352 nan 8.250 nan 0.000 0.459 505 H N 1.067 120.167 119.070 0.050 0.000 2.683 505 H HA 0.228 4.783 4.556 -0.001 0.000 0.339 505 H C 0.046 175.385 175.328 0.019 0.000 1.081 505 H CA -0.307 55.762 56.048 0.036 0.000 1.432 505 H CB 0.645 30.422 29.762 0.025 0.000 1.462 505 H HN 0.425 nan 8.280 nan 0.000 0.557 506 I N 0.569 121.203 120.570 0.106 0.000 2.412 506 I HA 0.397 4.566 4.170 -0.003 0.000 0.296 506 I C -0.321 175.705 176.117 -0.152 0.000 0.987 506 I CA -0.498 60.789 61.300 -0.022 0.000 1.180 506 I CB 1.097 39.142 38.000 0.075 0.000 1.340 506 I HN 0.321 nan 8.210 nan 0.000 0.455 507 I N 6.816 127.182 120.570 -0.341 0.000 2.362 507 I HA 0.542 4.710 4.170 -0.003 0.000 0.289 507 I C -0.151 175.691 176.117 -0.458 0.000 0.994 507 I CA -0.889 60.234 61.300 -0.294 0.000 1.158 507 I CB 1.623 39.494 38.000 -0.215 0.000 1.315 507 I HN 0.647 nan 8.210 nan 0.000 0.451 508 V N 2.926 122.664 119.914 -0.292 0.000 2.919 508 V HA 0.941 5.060 4.120 -0.003 0.000 0.316 508 V C -0.102 175.922 176.094 -0.117 0.000 1.077 508 V CA -0.778 61.355 62.300 -0.278 0.000 0.977 508 V CB 1.785 33.454 31.823 -0.257 0.000 1.039 508 V HN 0.726 nan 8.190 nan 0.000 0.441 509 A N 1.621 124.410 122.820 -0.053 0.000 2.288 509 A HA 0.763 5.081 4.320 -0.003 0.000 0.320 509 A C -0.210 177.316 177.584 -0.097 0.000 1.217 509 A CA -0.362 51.696 52.037 0.036 0.000 0.840 509 A CB 0.427 19.546 19.000 0.197 0.000 1.179 509 A HN 1.098 nan 8.150 nan 0.000 0.504 510 c N 1.807 120.325 118.600 -0.136 0.000 2.454 510 c HA 0.924 5.493 4.570 -0.003 0.000 0.336 510 c C 0.020 173.848 174.090 -0.436 0.000 1.189 510 c CA -0.303 55.735 56.329 -0.485 0.000 1.877 510 c CB 0.856 42.808 42.510 -0.931 0.000 2.348 510 c HN 1.031 nan 8.230 nan 0.000 0.508 511 E N 0.715 120.643 120.200 -0.453 0.000 2.417 511 E HA 0.560 4.909 4.350 -0.003 0.000 0.280 511 E C -0.259 176.347 176.600 0.010 0.000 1.112 511 E CA -0.244 56.115 56.400 -0.068 0.000 0.863 511 E CB 0.700 30.411 29.700 0.019 0.000 1.346 511 E HN 1.600 nan 8.360 nan 0.000 0.443 512 G N 0.909 109.788 108.800 0.132 0.000 2.741 512 G HA2 -0.101 3.858 3.960 -0.003 0.000 0.222 512 G HA3 -0.101 3.858 3.960 -0.003 0.000 0.222 512 G C -0.838 174.144 174.900 0.136 0.000 1.364 512 G CA -0.001 45.155 45.100 0.094 0.000 0.866 512 G HN 1.249 nan 8.290 nan 0.000 0.555 513 N N 0.316 119.061 118.700 0.076 0.000 2.542 513 N HA 0.604 5.342 4.740 -0.003 0.000 0.288 513 N C -1.873 173.659 175.510 0.036 0.000 1.115 513 N CA -0.630 52.459 53.050 0.066 0.000 0.924 513 N CB 1.675 40.188 38.487 0.043 0.000 1.526 513 N HN 0.717 nan 8.380 nan 0.000 0.515 514 P HA 0.060 nan 4.420 nan 0.000 0.269 514 P C -1.081 176.263 177.300 0.074 0.000 1.209 514 P CA -0.010 63.116 63.100 0.043 0.000 0.776 514 P CB 0.378 32.090 31.700 0.020 0.000 0.876 515 Y N 3.090 123.346 120.300 -0.074 0.000 2.644 515 Y HA 0.267 4.815 4.550 -0.004 0.000 0.354 515 Y C 0.268 176.087 175.900 -0.135 0.000 1.166 515 Y CA -0.428 57.610 58.100 -0.102 0.000 1.591 515 Y CB -0.542 37.843 38.460 -0.125 0.000 1.346 515 Y HN 0.199 nan 8.280 nan 0.000 0.497 516 V N 3.903 123.655 119.914 -0.270 0.000 3.046 516 V HA 0.749 4.868 4.120 -0.003 0.000 0.316 516 V C -2.765 173.056 176.094 -0.454 0.000 1.104 516 V CA -3.356 58.755 62.300 -0.315 0.000 1.006 516 V CB 1.778 33.497 31.823 -0.174 0.000 1.058 516 V HN 0.424 nan 8.190 nan 0.000 0.440 517 P HA 0.221 nan 4.420 nan 0.000 0.267 517 P C 0.463 177.342 177.300 -0.701 0.000 1.205 517 P CA 0.290 62.913 63.100 -0.796 0.000 0.765 517 P CB 0.989 31.878 31.700 -1.353 0.000 0.828 518 V N -0.193 119.503 119.914 -0.364 0.000 3.548 518 V HA 0.341 4.459 4.120 -0.003 0.000 0.279 518 V C 0.198 176.424 176.094 0.220 0.000 1.446 518 V CA 0.330 62.603 62.300 -0.046 0.000 1.023 518 V CB -0.973 30.841 31.823 -0.014 0.000 0.820 518 V HN 0.648 nan 8.190 nan 0.000 0.438 519 H N -0.532 118.582 119.070 0.074 0.000 3.038 519 H HA 0.579 5.133 4.556 -0.003 0.000 0.362 519 H C -1.907 173.536 175.328 0.192 0.000 1.167 519 H CA -0.893 55.281 56.048 0.209 0.000 1.197 519 H CB 1.844 31.662 29.762 0.092 0.000 1.840 519 H HN 0.102 nan 8.280 nan 0.000 0.540 520 F N 4.664 124.327 119.950 -0.479 0.000 2.390 520 F HA 0.213 4.739 4.527 -0.002 0.000 0.361 520 F C 0.384 175.678 175.800 -0.843 0.000 1.124 520 F CA -0.062 57.571 58.000 -0.611 0.000 1.149 520 F CB 0.809 39.158 39.000 -1.084 0.000 1.160 520 F HN 0.799 nan 8.300 nan 0.000 0.501 521 D N 3.647 123.491 120.400 -0.926 0.000 2.232 521 D HA 0.337 4.976 4.640 -0.003 0.000 0.220 521 D C -0.099 176.040 176.300 -0.267 0.000 0.982 521 D CA 1.216 54.925 54.000 -0.484 0.000 0.892 521 D CB 0.388 41.081 40.800 -0.179 0.000 1.040 521 D HN 0.550 nan 8.370 nan 0.000 0.463 522 A N -1.111 121.465 122.820 -0.406 0.000 2.588 522 A HA 0.644 4.963 4.320 -0.003 0.000 0.290 522 A C -1.255 176.231 177.584 -0.163 0.000 1.136 522 A CA -0.224 51.725 52.037 -0.147 0.000 0.681 522 A CB 1.352 20.308 19.000 -0.074 0.000 1.282 522 A HN 0.162 nan 8.150 nan 0.000 0.421 523 S N -0.405 115.329 115.700 0.056 0.000 2.521 523 S HA 0.788 5.256 4.470 -0.003 0.000 0.295 523 S C -0.892 173.758 174.600 0.083 0.000 1.098 523 S CA -0.258 58.007 58.200 0.109 0.000 0.999 523 S CB 1.271 64.603 63.200 0.219 0.000 1.034 523 S HN 2.170 nan 8.310 nan 0.000 0.483 524 V N 0.000 119.976 119.914 0.103 0.000 2.409 524 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 524 V CA 0.000 62.364 62.300 0.106 0.000 1.235 524 V CB 0.000 31.859 31.823 0.060 0.000 1.184 524 V HN 0.000 nan 8.190 nan 0.000 0.556