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 3f6h_1_A DATA FIRST_RESID 390 DATA SEQUENCE KVLTIKSCNI HSGIGIRPHA QIELEYQGKI HKEISEGDGG YDAFMNALTK DATA SEQUENCE ITNRLGISIP KLIDYEVRIP PGGKTDALVE TRITWNXXXX XXXDQTFKTM DATA SEQUENCE GVHPDQTVAA VHATEKMLNQ ILQPWQ 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 390 K HA 0.000 nan 4.320 nan 0.000 0.191 390 K C 0.000 176.633 176.600 0.055 0.000 0.988 390 K CA 0.000 56.309 56.287 0.037 0.000 0.838 390 K CB 0.000 32.518 32.500 0.030 0.000 1.064 391 V N 3.665 123.618 119.914 0.066 0.000 2.795 391 V HA 0.221 4.342 4.120 0.002 0.000 0.243 391 V C 0.501 176.700 176.094 0.175 0.000 1.069 391 V CA 0.409 62.773 62.300 0.105 0.000 1.089 391 V CB 0.288 32.191 31.823 0.134 0.000 0.756 391 V HN 0.632 nan 8.190 nan 0.000 0.471 392 L N -0.018 121.303 121.223 0.163 0.000 2.346 392 L HA 0.608 4.949 4.340 0.002 0.000 0.276 392 L C -0.763 176.170 176.870 0.106 0.000 1.006 392 L CA 0.150 55.099 54.840 0.181 0.000 0.817 392 L CB 2.189 44.310 42.059 0.104 0.000 1.272 392 L HN 0.067 nan 8.230 nan 0.000 0.421 393 T N 5.157 119.779 114.554 0.113 0.000 2.879 393 T HA 0.460 4.811 4.350 0.002 0.000 0.290 393 T C -0.425 174.337 174.700 0.103 0.000 0.993 393 T CA -0.293 61.861 62.100 0.089 0.000 0.975 393 T CB 1.301 70.215 68.868 0.076 0.000 0.981 393 T HN 0.258 nan 8.240 nan 0.000 0.439 394 I N 4.239 124.875 120.570 0.110 0.000 2.329 394 I HA 0.171 4.342 4.170 0.002 0.000 0.295 394 I C 1.618 177.802 176.117 0.113 0.000 1.109 394 I CA 0.011 61.394 61.300 0.138 0.000 1.297 394 I CB 0.554 38.672 38.000 0.198 0.000 1.433 394 I HN 0.442 nan 8.210 nan 0.000 0.509 395 K N 3.137 123.599 120.400 0.104 0.000 2.062 395 K HA 0.063 4.385 4.320 0.002 0.000 0.205 395 K C 0.563 177.212 176.600 0.081 0.000 1.051 395 K CA 0.785 57.122 56.287 0.083 0.000 0.941 395 K CB 0.045 32.590 32.500 0.075 0.000 0.719 395 K HN 0.740 nan 8.250 nan 0.000 0.440 396 S N -1.146 114.611 115.700 0.094 0.000 2.567 396 S HA 0.506 4.977 4.470 0.002 0.000 0.270 396 S C -0.744 173.923 174.600 0.113 0.000 1.152 396 S CA -0.999 57.253 58.200 0.086 0.000 0.835 396 S CB 1.458 64.699 63.200 0.068 0.000 1.115 396 S HN 0.314 nan 8.310 nan 0.000 0.459 397 C N 0.477 119.833 119.300 0.094 0.000 3.284 397 C HA 0.924 5.386 4.460 0.002 0.000 0.338 397 C C -1.465 173.562 174.990 0.062 0.000 1.237 397 C CA -0.550 58.540 59.018 0.121 0.000 1.276 397 C CB 0.311 28.165 27.740 0.189 0.000 1.601 397 C HN 1.442 nan 8.230 nan 0.000 0.494 398 N N 0.800 119.542 118.700 0.071 0.000 2.430 398 N HA 0.736 5.477 4.740 0.002 0.000 0.290 398 N C -1.544 173.981 175.510 0.024 0.000 1.063 398 N CA -0.618 52.450 53.050 0.030 0.000 0.883 398 N CB 1.207 39.709 38.487 0.025 0.000 1.465 398 N HN 0.811 nan 8.380 nan 0.000 0.493 399 I N 1.838 122.403 120.570 -0.008 0.000 2.412 399 I HA 0.338 4.509 4.170 0.002 0.000 0.296 399 I C -0.425 175.675 176.117 -0.029 0.000 0.987 399 I CA -0.755 60.529 61.300 -0.028 0.000 1.180 399 I CB 1.543 39.534 38.000 -0.015 0.000 1.340 399 I HN 0.650 nan 8.210 nan 0.000 0.455 400 H N 5.230 124.120 119.070 -0.301 0.000 2.840 400 H HA 0.618 5.175 4.556 0.002 0.000 0.340 400 H C -1.216 173.975 175.328 -0.228 0.000 1.004 400 H CA -0.405 55.470 56.048 -0.288 0.000 1.288 400 H CB 1.526 31.064 29.762 -0.373 0.000 1.607 400 H HN 0.775 nan 8.280 nan 0.000 0.522 401 S N 3.449 119.125 115.700 -0.040 0.000 2.752 401 S HA 0.922 5.393 4.470 0.002 0.000 0.284 401 S C -0.142 174.443 174.600 -0.024 0.000 1.189 401 S CA -0.212 57.925 58.200 -0.105 0.000 0.835 401 S CB 2.278 65.452 63.200 -0.043 0.000 1.192 401 S HN 1.114 nan 8.310 nan 0.000 0.506 402 G N -0.319 108.467 108.800 -0.025 0.000 2.369 402 G HA2 0.286 4.247 3.960 0.002 0.000 0.295 402 G HA3 0.286 4.247 3.960 0.002 0.000 0.295 402 G C -1.747 173.151 174.900 -0.004 0.000 1.298 402 G CA -0.700 44.404 45.100 0.006 0.000 0.940 402 G HN 0.980 nan 8.290 nan 0.000 0.536 403 I N 1.924 122.499 120.570 0.008 0.000 2.379 403 I HA 0.438 4.609 4.170 0.002 0.000 0.290 403 I C 1.455 177.575 176.117 0.006 0.000 1.063 403 I CA 1.389 62.692 61.300 0.005 0.000 1.351 403 I CB 0.788 38.793 38.000 0.008 0.000 1.410 403 I HN 1.864 nan 8.210 nan 0.000 0.505 404 G N 6.057 114.856 108.800 -0.002 0.000 2.176 404 G HA2 -0.170 3.792 3.960 0.002 0.000 0.232 404 G HA3 -0.170 3.792 3.960 0.002 0.000 0.232 404 G C 0.008 174.901 174.900 -0.011 0.000 0.986 404 G CA -0.641 44.459 45.100 -0.001 0.000 0.643 404 G HN 0.419 nan 8.290 nan 0.000 0.522 405 I N 0.883 121.436 120.570 -0.029 0.000 2.433 405 I HA 0.452 4.623 4.170 0.002 0.000 0.292 405 I C 0.602 176.686 176.117 -0.054 0.000 1.001 405 I CA -1.051 60.207 61.300 -0.070 0.000 1.119 405 I CB 1.622 39.521 38.000 -0.168 0.000 1.289 405 I HN 0.067 nan 8.210 nan 0.000 0.438 406 R N 6.768 127.248 120.500 -0.034 0.000 2.267 406 R HA 0.331 4.672 4.340 0.002 0.000 0.319 406 R C -2.346 173.986 176.300 0.053 0.000 1.067 406 R CA -1.415 54.683 56.100 -0.003 0.000 0.936 406 R CB 0.877 31.172 30.300 -0.008 0.000 1.006 406 R HN 0.252 nan 8.270 nan 0.000 0.452 407 P HA -0.029 nan 4.420 nan 0.000 0.265 407 P C -1.135 176.235 177.300 0.116 0.000 1.193 407 P CA 0.660 63.771 63.100 0.019 0.000 0.765 407 P CB 0.503 32.205 31.700 0.003 0.000 0.823 408 H N 0.674 119.735 119.070 -0.014 0.000 3.064 408 H HA 0.812 5.370 4.556 0.002 0.000 0.352 408 H C -1.933 173.436 175.328 0.068 0.000 1.260 408 H CA -1.290 54.769 56.048 0.018 0.000 1.160 408 H CB 1.127 30.895 29.762 0.010 0.000 1.879 408 H HN 0.460 nan 8.280 nan 0.000 0.544 409 A N 1.797 124.685 122.820 0.112 0.000 2.539 409 A HA 0.528 4.850 4.320 0.002 0.000 0.296 409 A C -1.157 176.513 177.584 0.144 0.000 1.073 409 A CA -0.858 51.241 52.037 0.105 0.000 0.700 409 A CB 2.339 21.445 19.000 0.177 0.000 1.296 409 A HN 0.671 nan 8.150 nan 0.000 0.405 410 Q N 0.237 120.124 119.800 0.145 0.000 2.345 410 Q HA 0.701 5.042 4.340 0.002 0.000 0.268 410 Q C -1.242 174.846 176.000 0.147 0.000 1.054 410 Q CA -0.452 55.425 55.803 0.124 0.000 0.835 410 Q CB 2.923 31.728 28.738 0.112 0.000 1.339 410 Q HN 0.700 nan 8.270 nan 0.000 0.447 411 I N 0.750 121.382 120.570 0.104 0.000 2.582 411 I HA 0.377 4.548 4.170 0.002 0.000 0.292 411 I C -1.459 174.714 176.117 0.094 0.000 1.066 411 I CA -0.505 60.869 61.300 0.124 0.000 1.053 411 I CB 1.858 39.868 38.000 0.016 0.000 1.241 411 I HN 0.690 nan 8.210 nan 0.000 0.421 412 E N 8.166 128.435 120.200 0.115 0.000 2.235 412 E HA 0.426 4.777 4.350 0.002 0.000 0.252 412 E C -1.974 174.694 176.600 0.114 0.000 0.886 412 E CA -0.762 55.699 56.400 0.101 0.000 0.767 412 E CB 1.531 31.282 29.700 0.084 0.000 1.205 412 E HN 0.556 nan 8.360 nan 0.000 0.421 413 L N 1.662 122.961 121.223 0.127 0.000 2.362 413 L HA 0.664 5.005 4.340 0.002 0.000 0.271 413 L C -0.599 176.385 176.870 0.189 0.000 1.002 413 L CA -0.789 54.134 54.840 0.138 0.000 0.818 413 L CB 1.792 43.908 42.059 0.096 0.000 1.298 413 L HN 0.413 nan 8.230 nan 0.000 0.420 414 E N 1.911 122.213 120.200 0.171 0.000 2.197 414 E HA 0.489 4.840 4.350 0.002 0.000 0.281 414 E C -1.997 174.765 176.600 0.271 0.000 0.995 414 E CA -0.583 55.928 56.400 0.186 0.000 0.808 414 E CB 1.108 30.877 29.700 0.114 0.000 1.093 414 E HN 0.696 nan 8.360 nan 0.000 0.394 415 Y N 3.698 124.076 120.300 0.130 0.000 2.313 415 Y HA 0.128 4.679 4.550 0.001 0.000 0.320 415 Y C -1.132 174.832 175.900 0.107 0.000 1.171 415 Y CA -0.559 57.600 58.100 0.099 0.000 1.093 415 Y CB 1.082 39.582 38.460 0.067 0.000 1.224 415 Y HN 0.763 nan 8.280 nan 0.000 0.421 416 Q N 4.728 124.308 119.800 -0.368 0.000 2.452 416 Q HA -0.252 4.089 4.340 0.002 0.000 0.318 416 Q C 1.136 177.074 176.000 -0.103 0.000 1.386 416 Q CA 1.360 56.979 55.803 -0.307 0.000 0.872 416 Q CB -1.460 27.000 28.738 -0.464 0.000 1.151 416 Q HN 1.507 nan 8.270 nan 0.000 0.417 417 G N -0.578 108.193 108.800 -0.049 0.000 2.377 417 G HA2 -0.371 3.591 3.960 0.002 0.000 0.250 417 G HA3 -0.371 3.591 3.960 0.002 0.000 0.250 417 G C 0.244 175.138 174.900 -0.010 0.000 1.039 417 G CA 0.779 45.866 45.100 -0.022 0.000 0.625 417 G HN 0.312 nan 8.290 nan 0.000 0.526 418 K N 0.212 120.614 120.400 0.003 0.000 2.118 418 K HA 0.675 4.996 4.320 0.002 0.000 0.267 418 K C -0.188 176.377 176.600 -0.059 0.000 0.991 418 K CA -0.539 55.714 56.287 -0.056 0.000 0.916 418 K CB 1.439 33.883 32.500 -0.093 0.000 1.041 418 K HN 0.247 nan 8.250 nan 0.000 0.455 419 I N 2.623 123.094 120.570 -0.165 0.000 2.404 419 I HA 0.189 4.360 4.170 0.002 0.000 0.293 419 I C -0.711 175.253 176.117 -0.255 0.000 0.992 419 I CA -0.732 60.516 61.300 -0.087 0.000 1.149 419 I CB 1.192 39.178 38.000 -0.025 0.000 1.315 419 I HN 0.523 nan 8.210 nan 0.000 0.446 420 H N 5.005 124.101 119.070 0.043 0.000 2.489 420 H HA 0.512 5.069 4.556 0.002 0.000 0.343 420 H C -0.999 174.340 175.328 0.019 0.000 1.086 420 H CA -0.809 55.255 56.048 0.026 0.000 1.198 420 H CB 1.328 31.100 29.762 0.017 0.000 1.490 420 H HN 0.324 nan 8.280 nan 0.000 0.504 421 K N 2.284 122.747 120.400 0.105 0.000 2.292 421 K HA 0.503 4.824 4.320 0.002 0.000 0.257 421 K C -0.626 176.006 176.600 0.054 0.000 0.940 421 K CA -0.775 55.554 56.287 0.069 0.000 0.811 421 K CB 2.328 34.855 32.500 0.046 0.000 1.120 421 K HN 0.484 nan 8.250 nan 0.000 0.428 422 E N 1.889 122.112 120.200 0.038 0.000 2.433 422 E HA 0.559 4.910 4.350 0.002 0.000 0.278 422 E C -1.785 174.828 176.600 0.021 0.000 0.976 422 E CA -0.728 55.681 56.400 0.015 0.000 0.793 422 E CB 1.892 31.581 29.700 -0.019 0.000 1.311 422 E HN 0.526 nan 8.360 nan 0.000 0.460 423 I N 0.586 121.166 120.570 0.016 0.000 2.969 423 I HA 0.754 4.925 4.170 0.002 0.000 0.307 423 I C -1.325 174.803 176.117 0.020 0.000 1.149 423 I CA -0.354 60.969 61.300 0.038 0.000 1.008 423 I CB 1.857 39.890 38.000 0.054 0.000 1.232 423 I HN 0.426 nan 8.210 nan 0.000 0.435 424 S N 3.201 118.926 115.700 0.043 0.000 2.586 424 S HA 0.361 4.832 4.470 0.002 0.000 0.277 424 S C -1.436 173.203 174.600 0.066 0.000 1.131 424 S CA -0.696 57.519 58.200 0.025 0.000 0.848 424 S CB 1.474 64.663 63.200 -0.019 0.000 1.091 424 S HN 0.712 nan 8.310 nan 0.000 0.453 425 E N 0.511 120.738 120.200 0.045 0.000 2.561 425 E HA 0.744 5.095 4.350 0.002 0.000 0.254 425 E C 0.354 176.969 176.600 0.025 0.000 1.213 425 E CA -0.821 55.615 56.400 0.061 0.000 0.995 425 E CB 1.161 30.881 29.700 0.033 0.000 1.233 425 E HN 0.814 nan 8.360 nan 0.000 0.556 426 G N -0.312 108.501 108.800 0.021 0.000 2.430 426 G HA2 0.069 4.030 3.960 0.002 0.000 0.300 426 G HA3 0.069 4.030 3.960 0.002 0.000 0.300 426 G C -0.763 174.137 174.900 -0.001 0.000 1.330 426 G CA -0.523 44.577 45.100 -0.000 0.000 0.813 426 G HN 0.376 nan 8.290 nan 0.000 0.487 427 D N -0.631 119.763 120.400 -0.009 0.000 2.194 427 D HA 0.246 4.887 4.640 0.002 0.000 0.204 427 D C 1.354 177.650 176.300 -0.007 0.000 0.964 427 D CA 1.795 55.789 54.000 -0.010 0.000 0.846 427 D CB 0.280 41.071 40.800 -0.015 0.000 0.962 427 D HN 0.659 nan 8.370 nan 0.000 0.490 428 G N -1.616 107.182 108.800 -0.003 0.000 2.725 428 G HA2 0.464 4.425 3.960 0.002 0.000 0.288 428 G HA3 0.464 4.425 3.960 0.002 0.000 0.288 428 G C 0.876 175.789 174.900 0.021 0.000 1.399 428 G CA -0.201 44.902 45.100 0.006 0.000 0.859 428 G HN 0.038 nan 8.290 nan 0.000 0.479 429 G N -0.586 108.232 108.800 0.031 0.000 2.459 429 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 429 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 429 G C 1.447 176.412 174.900 0.108 0.000 1.183 429 G CA 1.728 46.855 45.100 0.045 0.000 0.776 429 G HN 0.538 nan 8.290 nan 0.000 0.552 430 Y N 1.671 121.971 120.300 0.001 0.000 2.224 430 Y HA -0.123 4.428 4.550 0.002 0.000 0.289 430 Y C 2.358 178.324 175.900 0.111 0.000 1.146 430 Y CA 1.845 59.972 58.100 0.045 0.000 1.182 430 Y CB -0.357 38.071 38.460 -0.053 0.000 0.983 430 Y HN 0.345 nan 8.280 nan 0.000 0.524 431 D N -0.227 120.147 120.400 -0.043 0.000 2.144 431 D HA -0.146 4.495 4.640 0.002 0.000 0.200 431 D C 2.184 178.431 176.300 -0.088 0.000 0.978 431 D CA 1.378 55.310 54.000 -0.113 0.000 0.833 431 D CB -0.313 40.460 40.800 -0.044 0.000 0.961 431 D HN 0.379 nan 8.370 nan 0.000 0.470 432 A N -0.472 122.338 122.820 -0.018 0.000 1.930 432 A HA -0.082 4.239 4.320 0.002 0.000 0.217 432 A C 2.124 179.712 177.584 0.005 0.000 1.175 432 A CA 1.112 53.153 52.037 0.006 0.000 0.627 432 A CB -1.139 17.888 19.000 0.045 0.000 0.815 432 A HN 0.434 nan 8.150 nan 0.000 0.443 433 F N 0.123 119.997 119.950 -0.127 0.000 2.134 433 F HA -0.164 4.364 4.527 0.002 0.000 0.299 433 F C 2.125 177.819 175.800 -0.177 0.000 1.097 433 F CA 1.823 59.746 58.000 -0.127 0.000 1.264 433 F CB -0.130 38.807 39.000 -0.106 0.000 1.001 433 F HN 0.090 nan 8.300 nan 0.000 0.479 434 M N 0.377 119.770 119.600 -0.344 0.000 2.254 434 M HA -0.144 4.337 4.480 0.002 0.000 0.265 434 M C 1.786 177.914 176.300 -0.286 0.000 1.066 434 M CA 1.018 56.086 55.300 -0.388 0.000 1.123 434 M CB -1.514 30.892 32.600 -0.323 0.000 1.388 434 M HN 0.193 nan 8.290 nan 0.000 0.425 435 N N 1.116 119.695 118.700 -0.202 0.000 2.120 435 N HA -0.074 4.667 4.740 0.002 0.000 0.188 435 N C 1.796 177.211 175.510 -0.159 0.000 1.024 435 N CA 1.768 54.733 53.050 -0.142 0.000 0.852 435 N CB -0.394 38.040 38.487 -0.088 0.000 1.003 435 N HN 0.351 nan 8.380 nan 0.000 0.424 436 A N 1.200 123.906 122.820 -0.189 0.000 1.877 436 A HA -0.085 4.236 4.320 0.002 0.000 0.216 436 A C 2.256 179.689 177.584 -0.251 0.000 1.186 436 A CA 1.052 52.981 52.037 -0.180 0.000 0.620 436 A CB -0.796 18.113 19.000 -0.151 0.000 0.822 436 A HN 0.251 nan 8.150 nan 0.000 0.443 437 L N -0.201 120.767 121.223 -0.424 0.000 2.042 437 L HA -0.123 4.218 4.340 0.002 0.000 0.210 437 L C 2.350 179.057 176.870 -0.271 0.000 1.076 437 L CA 2.866 57.453 54.840 -0.422 0.000 0.749 437 L CB -1.132 40.551 42.059 -0.627 0.000 0.893 437 L HN 0.344 nan 8.230 nan 0.000 0.432 438 T N -0.262 114.154 114.554 -0.230 0.000 2.788 438 T HA -0.194 4.157 4.350 0.002 0.000 0.268 438 T C 1.847 176.466 174.700 -0.135 0.000 1.044 438 T CA 1.690 63.692 62.100 -0.163 0.000 1.139 438 T CB -0.167 68.624 68.868 -0.128 0.000 0.867 438 T HN 0.393 nan 8.240 nan 0.000 0.454 439 K N 0.542 120.867 120.400 -0.125 0.000 2.044 439 K HA -0.074 4.247 4.320 0.002 0.000 0.210 439 K C 2.174 178.715 176.600 -0.098 0.000 1.049 439 K CA 1.401 57.633 56.287 -0.091 0.000 0.927 439 K CB -0.380 32.077 32.500 -0.072 0.000 0.713 439 K HN 0.358 nan 8.250 nan 0.000 0.443 440 I N 0.369 120.861 120.570 -0.130 0.000 2.202 440 I HA -0.253 3.918 4.170 0.002 0.000 0.242 440 I C 2.512 178.497 176.117 -0.220 0.000 1.091 440 I CA 1.140 62.336 61.300 -0.174 0.000 1.368 440 I CB -0.501 37.376 38.000 -0.205 0.000 1.058 440 I HN 0.165 nan 8.210 nan 0.000 0.410 441 T N 0.942 115.367 114.554 -0.215 0.000 2.685 441 T HA -0.190 4.161 4.350 0.002 0.000 0.268 441 T C 1.733 176.337 174.700 -0.160 0.000 1.034 441 T CA 1.869 63.841 62.100 -0.213 0.000 1.149 441 T CB -0.267 68.486 68.868 -0.192 0.000 0.860 441 T HN 0.297 nan 8.240 nan 0.000 0.449 442 N N 0.520 119.147 118.700 -0.122 0.000 2.171 442 N HA -0.014 4.727 4.740 0.002 0.000 0.184 442 N C 1.962 177.428 175.510 -0.073 0.000 1.021 442 N CA 0.799 53.799 53.050 -0.085 0.000 0.854 442 N CB -0.416 38.032 38.487 -0.066 0.000 0.994 442 N HN 0.395 nan 8.380 nan 0.000 0.426 443 R N 0.915 121.368 120.500 -0.077 0.000 2.103 443 R HA -0.017 4.324 4.340 0.002 0.000 0.242 443 R C 1.735 178.005 176.300 -0.050 0.000 1.142 443 R CA 1.080 57.150 56.100 -0.049 0.000 0.960 443 R CB -0.217 30.061 30.300 -0.035 0.000 0.858 443 R HN 0.191 nan 8.270 nan 0.000 0.439 444 L N -0.502 120.655 121.223 -0.109 0.000 2.554 444 L HA 0.162 4.503 4.340 0.002 0.000 0.226 444 L C 1.173 178.008 176.870 -0.059 0.000 1.137 444 L CA 0.526 55.312 54.840 -0.089 0.000 0.863 444 L CB 0.096 42.022 42.059 -0.223 0.000 0.985 444 L HN 0.602 nan 8.230 nan 0.000 0.451 445 G N 1.750 110.510 108.800 -0.067 0.000 2.176 445 G HA2 -0.317 3.644 3.960 0.002 0.000 0.252 445 G HA3 -0.317 3.644 3.960 0.002 0.000 0.252 445 G C 0.052 174.915 174.900 -0.062 0.000 1.024 445 G CA 0.492 45.564 45.100 -0.047 0.000 0.755 445 G HN 0.433 nan 8.290 nan 0.000 0.507 446 I N 0.463 120.970 120.570 -0.106 0.000 2.377 446 I HA 0.759 4.930 4.170 0.002 0.000 0.293 446 I C 0.342 176.394 176.117 -0.107 0.000 0.987 446 I CA -0.319 60.910 61.300 -0.118 0.000 1.185 446 I CB 1.789 39.676 38.000 -0.188 0.000 1.341 446 I HN 0.338 nan 8.210 nan 0.000 0.455 447 S N 7.402 123.053 115.700 -0.081 0.000 2.457 447 S HA 0.592 5.063 4.470 0.002 0.000 0.289 447 S C -0.312 174.245 174.600 -0.072 0.000 1.163 447 S CA -0.770 57.392 58.200 -0.064 0.000 1.078 447 S CB 0.839 64.018 63.200 -0.035 0.000 0.987 447 S HN 0.605 nan 8.310 nan 0.000 0.482 448 I N 3.770 124.296 120.570 -0.074 0.000 2.395 448 I HA 0.287 4.458 4.170 0.002 0.000 0.289 448 I C -1.948 174.161 176.117 -0.013 0.000 1.023 448 I CA -2.215 59.033 61.300 -0.088 0.000 1.350 448 I CB 0.446 38.386 38.000 -0.100 0.000 1.409 448 I HN 0.441 nan 8.210 nan 0.000 0.507 449 P HA 0.024 nan 4.420 nan 0.000 0.269 449 P C -0.840 176.612 177.300 0.252 0.000 1.217 449 P CA -0.269 62.911 63.100 0.133 0.000 0.783 449 P CB 0.327 32.135 31.700 0.179 0.000 0.898 450 K N 1.559 122.092 120.400 0.222 0.000 2.270 450 K HA 0.200 4.521 4.320 0.002 0.000 0.276 450 K C -0.069 176.669 176.600 0.231 0.000 1.023 450 K CA -0.627 55.777 56.287 0.194 0.000 0.955 450 K CB 0.075 32.637 32.500 0.103 0.000 0.975 450 K HN 0.371 nan 8.250 nan 0.000 0.471 451 L N 5.278 126.586 121.223 0.142 0.000 2.385 451 L HA 0.013 4.354 4.340 0.002 0.000 0.281 451 L C 0.859 177.671 176.870 -0.096 0.000 1.106 451 L CA 0.203 54.993 54.840 -0.084 0.000 0.856 451 L CB -0.146 41.872 42.059 -0.068 0.000 1.186 451 L HN 0.499 nan 8.230 nan 0.000 0.453 452 I N 2.921 123.394 120.570 -0.160 0.000 2.731 452 I HA 0.162 4.333 4.170 0.002 0.000 0.260 452 I C 0.532 176.580 176.117 -0.115 0.000 1.138 452 I CA 0.573 61.809 61.300 -0.106 0.000 1.461 452 I CB -0.346 37.600 38.000 -0.090 0.000 1.128 452 I HN 0.549 nan 8.210 nan 0.000 0.438 453 D N -1.503 118.791 120.400 -0.176 0.000 2.623 453 D HA 0.331 4.972 4.640 0.002 0.000 0.241 453 D C -1.732 174.490 176.300 -0.130 0.000 1.241 453 D CA -0.404 53.522 54.000 -0.123 0.000 0.788 453 D CB 2.008 42.742 40.800 -0.111 0.000 1.413 453 D HN -0.092 nan 8.370 nan 0.000 0.429 454 Y N 1.183 121.353 120.300 -0.216 0.000 2.362 454 Y HA 0.466 5.017 4.550 0.002 0.000 0.326 454 Y C -1.642 174.156 175.900 -0.170 0.000 1.083 454 Y CA -0.485 57.476 58.100 -0.232 0.000 1.073 454 Y CB 1.455 39.782 38.460 -0.222 0.000 1.211 454 Y HN 0.341 nan 8.280 nan 0.000 0.433 455 E N 5.245 125.129 120.200 -0.527 0.000 2.275 455 E HA 0.663 5.014 4.350 0.002 0.000 0.270 455 E C -2.018 174.302 176.600 -0.466 0.000 0.882 455 E CA -0.865 55.312 56.400 -0.370 0.000 0.758 455 E CB 1.966 31.536 29.700 -0.216 0.000 1.195 455 E HN 0.479 nan 8.360 nan 0.000 0.419 456 V N 5.201 124.918 119.914 -0.327 0.000 2.407 456 V HA 0.572 4.693 4.120 0.002 0.000 0.291 456 V C -0.220 175.787 176.094 -0.144 0.000 1.018 456 V CA -0.815 61.330 62.300 -0.258 0.000 0.842 456 V CB 1.294 32.992 31.823 -0.207 0.000 0.996 456 V HN 0.595 nan 8.190 nan 0.000 0.426 457 R N 4.022 124.448 120.500 -0.123 0.000 2.888 457 R HA 0.761 5.102 4.340 0.002 0.000 0.266 457 R C -0.928 175.333 176.300 -0.064 0.000 1.020 457 R CA -0.798 55.253 56.100 -0.082 0.000 0.963 457 R CB 2.718 32.972 30.300 -0.076 0.000 1.197 457 R HN 0.809 nan 8.270 nan 0.000 0.481 458 I N -1.296 119.246 120.570 -0.047 0.000 2.608 458 I HA 0.564 4.735 4.170 0.002 0.000 0.295 458 I C -2.241 173.857 176.117 -0.031 0.000 1.049 458 I CA -2.294 58.983 61.300 -0.037 0.000 1.063 458 I CB 1.908 39.889 38.000 -0.032 0.000 1.248 458 I HN 0.294 nan 8.210 nan 0.000 0.424 459 P HA 0.243 nan 4.420 nan 0.000 0.269 459 P C -2.507 174.781 177.300 -0.020 0.000 1.215 459 P CA -0.788 62.299 63.100 -0.022 0.000 0.780 459 P CB -0.539 31.149 31.700 -0.020 0.000 0.898 460 P HA -0.012 nan 4.420 nan 0.000 0.263 460 P C 0.889 178.180 177.300 -0.014 0.000 1.175 460 P CA 0.949 64.040 63.100 -0.015 0.000 0.761 460 P CB -0.135 31.557 31.700 -0.013 0.000 0.794 461 G N 1.755 110.547 108.800 -0.014 0.000 2.153 461 G HA2 -0.173 3.788 3.960 0.002 0.000 0.252 461 G HA3 -0.173 3.788 3.960 0.002 0.000 0.252 461 G C 0.568 175.460 174.900 -0.013 0.000 0.994 461 G CA -0.107 44.986 45.100 -0.012 0.000 0.698 461 G HN 0.932 nan 8.290 nan 0.000 0.521 462 G N -0.141 108.650 108.800 -0.015 0.000 2.365 462 G HA2 0.484 4.445 3.960 0.002 0.000 0.249 462 G HA3 0.484 4.445 3.960 0.002 0.000 0.249 462 G C 0.562 175.454 174.900 -0.015 0.000 1.288 462 G CA 0.362 45.453 45.100 -0.016 0.000 0.887 462 G HN 0.525 nan 8.290 nan 0.000 0.524 463 K N 0.274 120.665 120.400 -0.014 0.000 2.952 463 K HA 0.202 4.523 4.320 0.002 0.000 0.323 463 K C 2.224 178.816 176.600 -0.012 0.000 1.003 463 K CA 0.440 56.720 56.287 -0.012 0.000 1.156 463 K CB 0.009 32.502 32.500 -0.012 0.000 1.339 463 K HN 0.546 nan 8.250 nan 0.000 0.516 464 T N -1.305 113.242 114.554 -0.011 0.000 3.043 464 T HA -0.073 4.278 4.350 0.002 0.000 0.263 464 T C 1.084 175.777 174.700 -0.011 0.000 1.094 464 T CA 0.939 63.034 62.100 -0.009 0.000 1.127 464 T CB -0.192 68.672 68.868 -0.006 0.000 0.905 464 T HN 0.585 nan 8.240 nan 0.000 0.490 465 D N 1.743 122.135 120.400 -0.014 0.000 2.328 465 D HA 0.267 4.909 4.640 0.002 0.000 0.221 465 D C 0.727 177.012 176.300 -0.025 0.000 1.072 465 D CA -0.232 53.757 54.000 -0.018 0.000 0.850 465 D CB -0.450 40.339 40.800 -0.018 0.000 0.922 465 D HN 0.560 nan 8.370 nan 0.000 0.516 466 A N 1.052 123.859 122.820 -0.023 0.000 2.531 466 A HA 0.215 4.536 4.320 0.002 0.000 0.236 466 A C 0.677 178.241 177.584 -0.032 0.000 1.062 466 A CA -0.293 51.728 52.037 -0.026 0.000 0.760 466 A CB 0.063 19.049 19.000 -0.023 0.000 0.995 466 A HN 0.368 nan 8.150 nan 0.000 0.501 467 L N 1.889 123.089 121.223 -0.037 0.000 2.483 467 L HA 0.186 4.527 4.340 0.002 0.000 0.276 467 L C -0.219 176.632 176.870 -0.031 0.000 1.213 467 L CA -0.036 54.780 54.840 -0.041 0.000 0.843 467 L CB 0.561 42.596 42.059 -0.041 0.000 1.107 467 L HN 0.444 nan 8.230 nan 0.000 0.487 468 V N 2.598 122.498 119.914 -0.024 0.000 2.540 468 V HA 0.248 4.369 4.120 0.002 0.000 0.302 468 V C -0.303 175.770 176.094 -0.035 0.000 1.035 468 V CA -0.750 61.530 62.300 -0.033 0.000 0.873 468 V CB 1.885 33.686 31.823 -0.037 0.000 0.992 468 V HN 0.697 nan 8.190 nan 0.000 0.428 469 E N 2.602 122.770 120.200 -0.053 0.000 2.055 469 E HA 0.402 4.754 4.350 0.002 0.000 0.274 469 E C -0.219 176.311 176.600 -0.117 0.000 0.949 469 E CA -0.297 56.067 56.400 -0.060 0.000 0.775 469 E CB 1.481 31.150 29.700 -0.051 0.000 1.097 469 E HN 0.755 nan 8.360 nan 0.000 0.404 470 T N 1.990 116.457 114.554 -0.144 0.000 2.772 470 T HA 0.382 4.734 4.350 0.002 0.000 0.288 470 T C -0.238 174.316 174.700 -0.243 0.000 0.994 470 T CA -1.108 60.828 62.100 -0.272 0.000 0.951 470 T CB 0.512 69.154 68.868 -0.376 0.000 0.933 470 T HN 0.455 nan 8.240 nan 0.000 0.447 471 R N 4.188 124.522 120.500 -0.276 0.000 2.338 471 R HA 0.677 5.018 4.340 0.002 0.000 0.317 471 R C -0.721 175.394 176.300 -0.308 0.000 0.968 471 R CA -0.909 55.066 56.100 -0.207 0.000 0.849 471 R CB 0.903 31.119 30.300 -0.141 0.000 1.128 471 R HN 0.601 nan 8.270 nan 0.000 0.448 472 I N 2.446 122.855 120.570 -0.267 0.000 2.378 472 I HA 0.213 4.384 4.170 0.002 0.000 0.291 472 I C 0.329 176.082 176.117 -0.606 0.000 0.992 472 I CA -0.889 60.133 61.300 -0.462 0.000 1.154 472 I CB 2.168 39.856 38.000 -0.520 0.000 1.315 472 I HN 0.705 nan 8.210 nan 0.000 0.448 473 T N 3.893 118.084 114.554 -0.605 0.000 2.795 473 T HA 0.495 4.846 4.350 0.002 0.000 0.282 473 T C -1.060 173.222 174.700 -0.696 0.000 0.980 473 T CA -0.319 61.470 62.100 -0.519 0.000 1.012 473 T CB 0.472 69.188 68.868 -0.254 0.000 0.936 473 T HN 0.449 nan 8.240 nan 0.000 0.457 474 W N 3.269 124.272 121.300 -0.495 0.000 2.719 474 W HA 0.649 5.310 4.660 0.001 0.000 0.352 474 W C 0.292 176.582 176.519 -0.382 0.000 1.085 474 W CA -0.796 56.233 57.345 -0.526 0.000 1.187 474 W CB 1.387 30.303 29.460 -0.907 0.000 1.417 474 W HN 0.861 nan 8.180 nan 0.000 0.557 484 Q N 0.283 120.143 119.800 0.100 0.000 2.461 484 Q HA -0.153 4.188 4.340 0.002 0.000 0.273 484 Q C -1.155 174.992 176.000 0.246 0.000 1.163 484 Q CA 1.340 57.230 55.803 0.147 0.000 0.929 484 Q CB -2.118 26.695 28.738 0.125 0.000 1.334 484 Q HN 0.456 nan 8.270 nan 0.000 0.499 485 T N 1.507 116.184 114.554 0.205 0.000 2.845 485 T HA 0.673 5.024 4.350 0.002 0.000 0.288 485 T C -0.194 174.695 174.700 0.316 0.000 0.980 485 T CA 0.066 62.287 62.100 0.202 0.000 1.071 485 T CB 0.325 69.247 68.868 0.091 0.000 0.941 485 T HN 0.345 nan 8.240 nan 0.000 0.487 486 F N -0.076 119.947 119.950 0.122 0.000 2.662 486 F HA 0.794 5.322 4.527 0.001 0.000 0.312 486 F C -1.107 174.805 175.800 0.187 0.000 1.113 486 F CA -1.472 56.605 58.000 0.129 0.000 0.951 486 F CB 1.586 40.655 39.000 0.114 0.000 1.344 486 F HN 0.205 nan 8.300 nan 0.000 0.462 487 K N 0.934 121.462 120.400 0.214 0.000 2.318 487 K HA 0.711 5.032 4.320 0.002 0.000 0.249 487 K C -1.293 175.460 176.600 0.255 0.000 0.942 487 K CA -0.987 55.362 56.287 0.104 0.000 0.808 487 K CB 2.522 35.039 32.500 0.029 0.000 1.189 487 K HN 0.874 nan 8.250 nan 0.000 0.428 488 T N -0.926 113.774 114.554 0.244 0.000 2.893 488 T HA 0.598 4.949 4.350 0.002 0.000 0.293 488 T C -0.534 174.251 174.700 0.141 0.000 1.027 488 T CA -0.880 61.380 62.100 0.266 0.000 0.988 488 T CB 1.423 70.546 68.868 0.425 0.000 1.043 488 T HN 0.562 nan 8.240 nan 0.000 0.461 489 M N 1.898 121.562 119.600 0.106 0.000 2.465 489 M HA 0.689 5.170 4.480 0.002 0.000 0.316 489 M C -0.556 175.792 176.300 0.079 0.000 1.121 489 M CA -0.395 54.934 55.300 0.049 0.000 0.934 489 M CB 1.895 34.508 32.600 0.022 0.000 1.692 489 M HN 1.030 nan 8.290 nan 0.000 0.444 490 G N 2.472 111.307 108.800 0.058 0.000 2.566 490 G HA2 0.658 4.619 3.960 0.002 0.000 0.311 490 G HA3 0.658 4.619 3.960 0.002 0.000 0.311 490 G C -1.875 173.073 174.900 0.080 0.000 1.322 490 G CA -0.454 44.716 45.100 0.117 0.000 0.969 490 G HN 0.582 nan 8.290 nan 0.000 0.490 491 V N 3.360 123.362 119.914 0.145 0.000 2.444 491 V HA 0.612 4.733 4.120 0.002 0.000 0.294 491 V C -0.544 175.655 176.094 0.176 0.000 1.022 491 V CA -0.629 61.733 62.300 0.104 0.000 0.850 491 V CB 1.336 33.197 31.823 0.064 0.000 0.992 491 V HN 0.893 nan 8.190 nan 0.000 0.426 492 H N 6.367 125.423 119.070 -0.023 0.000 3.094 492 H HA 0.280 4.837 4.556 0.002 0.000 0.346 492 H C -2.417 172.878 175.328 -0.055 0.000 1.238 492 H CA -1.007 55.012 56.048 -0.048 0.000 1.209 492 H CB 3.570 33.228 29.762 -0.173 0.000 1.911 492 H HN 0.320 nan 8.280 nan 0.000 0.540 493 P HA -0.088 nan 4.420 nan 0.000 0.222 493 P C 0.234 177.562 177.300 0.046 0.000 1.147 493 P CA 0.985 64.023 63.100 -0.103 0.000 0.790 493 P CB 0.654 32.246 31.700 -0.180 0.000 0.780 494 D N 0.264 120.834 120.400 0.282 0.000 2.280 494 D HA 0.049 4.690 4.640 0.002 0.000 0.236 494 D C 1.304 177.633 176.300 0.050 0.000 1.082 494 D CA -0.233 53.865 54.000 0.163 0.000 0.834 494 D CB 1.590 42.475 40.800 0.141 0.000 1.100 494 D HN 0.082 nan 8.370 nan 0.000 0.486 495 Q N 1.687 121.485 119.800 -0.004 0.000 2.119 495 Q HA -0.155 4.186 4.340 0.002 0.000 0.201 495 Q C 1.506 177.461 176.000 -0.074 0.000 0.972 495 Q CA 1.674 57.455 55.803 -0.038 0.000 0.847 495 Q CB -0.440 28.285 28.738 -0.023 0.000 0.903 495 Q HN 0.480 nan 8.270 nan 0.000 0.433 496 T N -1.575 112.934 114.554 -0.075 0.000 2.904 496 T HA 0.000 4.351 4.350 0.002 0.000 0.267 496 T C 1.961 176.539 174.700 -0.203 0.000 1.059 496 T CA 0.880 62.924 62.100 -0.093 0.000 1.137 496 T CB -0.439 68.396 68.868 -0.054 0.000 0.879 496 T HN 0.123 nan 8.240 nan 0.000 0.467 497 V N 2.006 121.744 119.914 -0.293 0.000 2.427 497 V HA 0.006 4.128 4.120 0.002 0.000 0.248 497 V C 3.218 178.927 176.094 -0.642 0.000 1.051 497 V CA 1.433 63.411 62.300 -0.537 0.000 1.048 497 V CB -1.306 30.004 31.823 -0.855 0.000 0.666 497 V HN 0.675 nan 8.190 nan 0.000 0.456 498 A N -0.040 122.527 122.820 -0.422 0.000 1.969 498 A HA -0.025 4.296 4.320 0.002 0.000 0.218 498 A C 2.360 179.856 177.584 -0.146 0.000 1.169 498 A CA 1.768 53.642 52.037 -0.271 0.000 0.635 498 A CB -0.525 18.412 19.000 -0.105 0.000 0.810 498 A HN 0.548 nan 8.150 nan 0.000 0.445 499 A N -0.623 122.100 122.820 -0.161 0.000 1.968 499 A HA 0.120 4.441 4.320 0.002 0.000 0.217 499 A C 2.127 179.739 177.584 0.046 0.000 1.169 499 A CA 1.451 53.414 52.037 -0.124 0.000 0.638 499 A CB -0.598 18.197 19.000 -0.342 0.000 0.812 499 A HN 0.330 nan 8.150 nan 0.000 0.446 500 V N -0.418 119.444 119.914 -0.086 0.000 2.358 500 V HA -0.265 3.856 4.120 0.002 0.000 0.246 500 V C 2.230 178.422 176.094 0.163 0.000 1.047 500 V CA 2.082 64.324 62.300 -0.096 0.000 1.035 500 V CB -1.210 30.370 31.823 -0.405 0.000 0.658 500 V HN 0.711 nan 8.190 nan 0.000 0.452 501 H N 0.075 119.142 119.070 -0.005 0.000 2.352 501 H HA -0.149 4.408 4.556 0.002 0.000 0.299 501 H C 2.357 177.744 175.328 0.097 0.000 1.097 501 H CA 1.161 57.233 56.048 0.039 0.000 1.311 501 H CB 0.004 29.779 29.762 0.021 0.000 1.377 501 H HN 0.480 nan 8.280 nan 0.000 0.504 502 A N 0.427 123.400 122.820 0.255 0.000 1.930 502 A HA -0.151 4.170 4.320 0.002 0.000 0.217 502 A C 2.407 180.213 177.584 0.370 0.000 1.175 502 A CA 1.884 54.081 52.037 0.267 0.000 0.627 502 A CB -0.701 18.423 19.000 0.205 0.000 0.815 502 A HN 0.339 nan 8.150 nan 0.000 0.443 503 T N -0.650 114.151 114.554 0.411 0.000 2.857 503 T HA -0.101 4.250 4.350 0.002 0.000 0.266 503 T C 1.833 176.647 174.700 0.189 0.000 1.048 503 T CA 1.321 63.661 62.100 0.400 0.000 1.139 503 T CB -0.151 69.068 68.868 0.584 0.000 0.874 503 T HN 0.702 nan 8.240 nan 0.000 0.455 504 E N 1.221 121.542 120.200 0.202 0.000 2.072 504 E HA -0.156 4.195 4.350 0.002 0.000 0.191 504 E C 2.093 178.731 176.600 0.063 0.000 0.985 504 E CA 1.017 57.489 56.400 0.121 0.000 0.801 504 E CB 0.028 29.803 29.700 0.126 0.000 0.750 504 E HN 0.384 nan 8.360 nan 0.000 0.452 505 K N 0.304 120.757 120.400 0.089 0.000 2.057 505 K HA -0.148 4.173 4.320 0.002 0.000 0.207 505 K C 2.289 178.915 176.600 0.043 0.000 1.049 505 K CA 1.517 57.844 56.287 0.067 0.000 0.931 505 K CB -0.219 32.345 32.500 0.106 0.000 0.714 505 K HN 0.257 nan 8.250 nan 0.000 0.440 506 M N 1.194 120.823 119.600 0.049 0.000 2.080 506 M HA -0.192 4.289 4.480 0.002 0.000 0.260 506 M C 1.864 178.075 176.300 -0.150 0.000 1.068 506 M CA 1.729 56.990 55.300 -0.066 0.000 1.109 506 M CB -0.351 31.945 32.600 -0.506 0.000 1.342 506 M HN 0.160 nan 8.290 nan 0.000 0.405 507 L N 0.409 121.542 121.223 -0.149 0.000 2.042 507 L HA -0.278 4.063 4.340 0.002 0.000 0.210 507 L C 2.349 179.140 176.870 -0.131 0.000 1.076 507 L CA 1.408 56.156 54.840 -0.154 0.000 0.749 507 L CB -1.053 40.934 42.059 -0.120 0.000 0.893 507 L HN 0.433 nan 8.230 nan 0.000 0.432 508 N N -0.438 118.207 118.700 -0.091 0.000 2.244 508 N HA -0.182 4.559 4.740 0.002 0.000 0.183 508 N C 1.877 177.275 175.510 -0.187 0.000 1.016 508 N CA 1.144 54.134 53.050 -0.099 0.000 0.866 508 N CB -0.021 38.433 38.487 -0.055 0.000 0.980 508 N HN 0.508 nan 8.380 nan 0.000 0.430 509 Q N 0.194 119.880 119.800 -0.190 0.000 2.123 509 Q HA 0.042 4.383 4.340 0.002 0.000 0.199 509 Q C 1.928 177.710 176.000 -0.362 0.000 0.966 509 Q CA 0.576 56.209 55.803 -0.285 0.000 0.845 509 Q CB 0.211 28.805 28.738 -0.240 0.000 0.907 509 Q HN 0.247 nan 8.270 nan 0.000 0.439 510 I N 0.469 120.863 120.570 -0.294 0.000 2.439 510 I HA -0.181 3.990 4.170 0.002 0.000 0.251 510 I C 1.783 177.764 176.117 -0.227 0.000 1.139 510 I CA 1.339 62.479 61.300 -0.268 0.000 1.438 510 I CB -0.350 37.534 38.000 -0.193 0.000 1.085 510 I HN 0.264 nan 8.210 nan 0.000 0.427 511 L N -0.432 120.666 121.223 -0.208 0.000 2.558 511 L HA -0.001 4.340 4.340 0.002 0.000 0.225 511 L C 0.425 177.153 176.870 -0.236 0.000 1.128 511 L CA 0.411 55.166 54.840 -0.142 0.000 0.868 511 L CB -0.064 41.969 42.059 -0.044 0.000 1.006 511 L HN 0.205 nan 8.230 nan 0.000 0.454 512 Q N -0.879 118.627 119.800 -0.489 0.000 3.122 512 Q HA 0.194 4.535 4.340 0.002 0.000 0.282 512 Q C -1.960 173.349 176.000 -1.152 0.000 0.947 512 Q CA -1.446 53.684 55.803 -1.122 0.000 0.812 512 Q CB 1.231 29.169 28.738 -1.334 0.000 1.333 512 Q HN -0.050 nan 8.270 nan 0.000 0.430 513 P HA -0.179 nan 4.420 nan 0.000 0.219 513 P C 0.449 177.562 177.300 -0.312 0.000 1.146 513 P CA 1.059 63.903 63.100 -0.427 0.000 0.808 513 P CB -0.044 31.541 31.700 -0.191 0.000 0.779 514 W N 0.025 121.293 121.300 -0.053 0.000 3.223 514 W HA 0.154 4.814 4.660 0.001 0.000 0.249 514 W C -0.219 176.277 176.519 -0.038 0.000 1.331 514 W CA -0.219 57.103 57.345 -0.039 0.000 1.522 514 W CB -1.934 27.510 29.460 -0.027 0.000 1.098 514 W HN 0.179 nan 8.180 nan 0.000 0.729 515 Q N 0.000 119.688 119.800 -0.187 0.000 2.315 515 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 515 Q CA 0.000 55.713 55.803 -0.150 0.000 1.022 515 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 515 Q HN 0.000 nan 8.270 nan 0.000 0.481