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 1ip7_1_B DATA FIRST_RESID 501 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcAV 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 501 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.582 176.600 -0.029 0.000 0.988 501 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 501 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 502 V N 5.068 124.954 119.914 -0.047 0.000 2.334 502 V HA 0.450 4.571 4.120 0.003 0.000 0.281 502 V C -0.371 175.754 176.094 0.053 0.000 1.016 502 V CA -0.620 61.719 62.300 0.065 0.000 0.832 502 V CB 0.584 32.434 31.823 0.046 0.000 0.999 502 V HN 0.575 nan 8.190 nan 0.000 0.439 503 F N 2.705 122.682 119.950 0.045 0.000 2.410 503 F HA 0.335 4.863 4.527 0.002 0.000 0.334 503 F C 1.184 177.028 175.800 0.072 0.000 1.134 503 F CA -0.160 57.847 58.000 0.012 0.000 1.227 503 F CB 0.769 39.718 39.000 -0.085 0.000 1.194 503 F HN 0.428 nan 8.300 nan 0.000 0.571 504 E N 1.858 122.189 120.200 0.218 0.000 2.313 504 E HA 0.149 4.501 4.350 0.003 0.000 0.272 504 E C 0.943 177.624 176.600 0.135 0.000 1.038 504 E CA -0.459 56.045 56.400 0.173 0.000 0.863 504 E CB 1.014 30.770 29.700 0.094 0.000 1.060 504 E HN 0.602 nan 8.360 nan 0.000 0.402 505 R N 1.565 122.165 120.500 0.167 0.000 2.143 505 R HA -0.237 4.104 4.340 0.003 0.000 0.239 505 R C 1.786 178.061 176.300 -0.041 0.000 1.126 505 R CA 2.642 58.774 56.100 0.054 0.000 0.927 505 R CB -0.453 29.980 30.300 0.222 0.000 0.860 505 R HN 0.613 nan 8.270 nan 0.000 0.433 506 c N 0.274 118.888 118.600 0.024 0.000 2.432 506 c HA -0.015 4.556 4.570 0.003 0.000 0.280 506 c C 2.493 176.591 174.090 0.013 0.000 1.353 506 c CA 0.665 57.003 56.329 0.015 0.000 1.766 506 c CB -0.856 41.672 42.510 0.030 0.000 1.924 506 c HN 0.670 nan 8.230 nan 0.000 0.509 507 E N 0.880 121.107 120.200 0.045 0.000 2.051 507 E HA -0.232 4.119 4.350 0.003 0.000 0.192 507 E C 2.065 178.728 176.600 0.105 0.000 0.991 507 E CA 1.123 57.584 56.400 0.102 0.000 0.799 507 E CB -0.191 29.604 29.700 0.158 0.000 0.748 507 E HN 0.488 nan 8.360 nan 0.000 0.449 508 L N 0.977 122.198 121.223 -0.003 0.000 2.056 508 L HA -0.036 4.305 4.340 0.003 0.000 0.207 508 L C 2.320 179.035 176.870 -0.257 0.000 1.078 508 L CA 2.151 56.781 54.840 -0.351 0.000 0.749 508 L CB -0.835 40.809 42.059 -0.692 0.000 0.901 508 L HN 0.206 nan 8.230 nan 0.000 0.433 509 A N -0.120 122.600 122.820 -0.167 0.000 1.892 509 A HA -0.264 4.057 4.320 0.003 0.000 0.218 509 A C 2.417 179.970 177.584 -0.051 0.000 1.188 509 A CA 2.120 54.108 52.037 -0.082 0.000 0.631 509 A CB -0.614 18.371 19.000 -0.024 0.000 0.822 509 A HN 0.531 nan 8.150 nan 0.000 0.447 510 R N -1.118 119.364 120.500 -0.030 0.000 2.081 510 R HA -0.084 4.257 4.340 0.003 0.000 0.235 510 R C 2.300 178.585 176.300 -0.024 0.000 1.131 510 R CA 1.780 57.873 56.100 -0.011 0.000 0.960 510 R CB -0.793 29.512 30.300 0.009 0.000 0.856 510 R HN 0.560 nan 8.270 nan 0.000 0.436 511 T N 1.754 116.285 114.554 -0.039 0.000 2.701 511 T HA -0.065 4.287 4.350 0.003 0.000 0.263 511 T C 1.926 176.564 174.700 -0.104 0.000 1.040 511 T CA 1.018 63.088 62.100 -0.049 0.000 1.147 511 T CB -0.166 68.685 68.868 -0.029 0.000 0.865 511 T HN 0.120 nan 8.240 nan 0.000 0.426 512 L N 0.677 121.807 121.223 -0.156 0.000 2.083 512 L HA -0.106 4.236 4.340 0.003 0.000 0.209 512 L C 2.700 179.496 176.870 -0.124 0.000 1.083 512 L CA 1.361 56.096 54.840 -0.175 0.000 0.752 512 L CB -0.501 41.450 42.059 -0.179 0.000 0.899 512 L HN 0.245 nan 8.230 nan 0.000 0.433 513 K N 1.065 121.425 120.400 -0.066 0.000 2.025 513 K HA -0.197 4.124 4.320 0.003 0.000 0.207 513 K C 2.312 178.893 176.600 -0.032 0.000 1.049 513 K CA 1.491 57.761 56.287 -0.028 0.000 0.933 513 K CB -0.010 32.489 32.500 -0.001 0.000 0.714 513 K HN 0.313 nan 8.250 nan 0.000 0.438 514 R N 0.455 120.934 120.500 -0.034 0.000 2.189 514 R HA -0.068 4.273 4.340 0.003 0.000 0.223 514 R C 1.461 177.735 176.300 -0.043 0.000 1.092 514 R CA 1.054 57.138 56.100 -0.027 0.000 0.989 514 R CB -0.394 29.897 30.300 -0.016 0.000 0.876 514 R HN 0.198 nan 8.270 nan 0.000 0.457 515 L N 1.245 122.423 121.223 -0.075 0.000 2.645 515 L HA 0.278 4.619 4.340 0.003 0.000 0.234 515 L C 0.622 177.415 176.870 -0.129 0.000 1.165 515 L CA 0.349 55.127 54.840 -0.104 0.000 0.944 515 L CB 0.163 42.141 42.059 -0.135 0.000 1.149 515 L HN 0.636 nan 8.230 nan 0.000 0.446 516 G N -0.165 108.586 108.800 -0.081 0.000 2.198 516 G HA2 -0.305 3.657 3.960 0.003 0.000 0.260 516 G HA3 -0.305 3.657 3.960 0.003 0.000 0.260 516 G C 0.858 175.726 174.900 -0.054 0.000 1.025 516 G CA 0.290 45.363 45.100 -0.044 0.000 0.769 516 G HN 0.199 nan 8.290 nan 0.000 0.507 517 M N -0.070 119.452 119.600 -0.129 0.000 2.447 517 M HA 0.113 4.595 4.480 0.003 0.000 0.264 517 M C 0.963 177.374 176.300 0.184 0.000 1.095 517 M CA 0.359 55.545 55.300 -0.190 0.000 1.125 517 M CB -0.525 31.709 32.600 -0.609 0.000 1.389 517 M HN 0.263 nan 8.290 nan 0.000 0.459 518 D N 1.183 121.673 120.400 0.149 0.000 2.346 518 D HA 0.304 4.945 4.640 0.003 0.000 0.267 518 D C 1.139 177.555 176.300 0.193 0.000 1.320 518 D CA 1.269 55.388 54.000 0.197 0.000 0.951 518 D CB -0.029 40.840 40.800 0.115 0.000 1.079 518 D HN 0.572 nan 8.370 nan 0.000 0.509 519 G N 3.540 112.475 108.800 0.224 0.000 2.157 519 G HA2 -0.318 3.643 3.960 0.003 0.000 0.239 519 G HA3 -0.318 3.643 3.960 0.003 0.000 0.239 519 G C 0.206 175.198 174.900 0.153 0.000 0.982 519 G CA 0.024 45.208 45.100 0.139 0.000 0.650 519 G HN 0.570 nan 8.290 nan 0.000 0.527 520 Y N 2.621 123.033 120.300 0.187 0.000 2.650 520 Y HA 0.385 4.936 4.550 0.003 0.000 0.331 520 Y C 1.457 177.435 175.900 0.130 0.000 1.165 520 Y CA 0.334 58.534 58.100 0.166 0.000 1.473 520 Y CB 0.368 38.956 38.460 0.214 0.000 1.224 520 Y HN 0.331 nan 8.280 nan 0.000 0.533 521 R N 4.056 124.234 120.500 -0.536 0.000 3.516 521 R HA -0.210 4.131 4.340 0.003 0.000 0.271 521 R C 1.076 177.269 176.300 -0.177 0.000 1.098 521 R CA 0.966 56.845 56.100 -0.367 0.000 0.732 521 R CB -2.226 27.867 30.300 -0.346 0.000 1.152 521 R HN 1.436 nan 8.270 nan 0.000 0.455 522 G N -0.699 108.031 108.800 -0.117 0.000 2.184 522 G HA2 -0.342 3.620 3.960 0.003 0.000 0.264 522 G HA3 -0.342 3.620 3.960 0.003 0.000 0.264 522 G C 0.317 175.166 174.900 -0.084 0.000 0.975 522 G CA 0.357 45.409 45.100 -0.080 0.000 0.642 522 G HN 0.418 nan 8.290 nan 0.000 0.536 523 I N 2.771 123.275 120.570 -0.111 0.000 2.337 523 I HA 0.392 4.563 4.170 0.003 0.000 0.291 523 I C 1.250 177.310 176.117 -0.094 0.000 1.046 523 I CA -0.051 61.099 61.300 -0.249 0.000 1.324 523 I CB 1.271 38.874 38.000 -0.662 0.000 1.409 523 I HN 0.326 nan 8.210 nan 0.000 0.494 524 S N 5.632 121.294 115.700 -0.063 0.000 2.593 524 S HA 0.112 4.584 4.470 0.003 0.000 0.269 524 S C 0.990 175.673 174.600 0.138 0.000 1.334 524 S CA -0.731 57.504 58.200 0.059 0.000 1.015 524 S CB 1.219 64.456 63.200 0.062 0.000 0.912 524 S HN 0.621 nan 8.310 nan 0.000 0.541 525 L N 2.101 123.455 121.223 0.217 0.000 2.043 525 L HA -0.036 4.306 4.340 0.003 0.000 0.212 525 L C 2.621 179.630 176.870 0.232 0.000 1.075 525 L CA 2.473 57.477 54.840 0.273 0.000 0.752 525 L CB -1.646 40.513 42.059 0.166 0.000 0.891 525 L HN 0.957 nan 8.230 nan 0.000 0.432 526 A N -0.690 122.239 122.820 0.181 0.000 1.940 526 A HA -0.240 4.082 4.320 0.003 0.000 0.219 526 A C 2.157 179.861 177.584 0.199 0.000 1.176 526 A CA 1.966 54.131 52.037 0.214 0.000 0.631 526 A CB -0.770 18.355 19.000 0.208 0.000 0.814 526 A HN 0.658 nan 8.150 nan 0.000 0.446 527 N N -1.286 117.492 118.700 0.129 0.000 2.216 527 N HA -0.153 4.588 4.740 0.003 0.000 0.183 527 N C 1.648 177.177 175.510 0.031 0.000 1.017 527 N CA 1.300 54.420 53.050 0.117 0.000 0.861 527 N CB -0.316 38.183 38.487 0.020 0.000 0.986 527 N HN 0.780 nan 8.380 nan 0.000 0.428 528 W N 1.227 122.527 121.300 0.000 0.000 2.358 528 W HA -0.004 4.657 4.660 0.002 0.000 0.303 528 W C 2.413 178.940 176.519 0.014 0.000 1.208 528 W CA 0.133 57.441 57.345 -0.063 0.000 1.274 528 W CB -0.120 29.296 29.460 -0.073 0.000 1.138 528 W HN -0.005 nan 8.180 nan 0.000 0.515 529 M N -0.756 118.984 119.600 0.234 0.000 2.117 529 M HA -0.208 4.274 4.480 0.003 0.000 0.262 529 M C 2.188 178.446 176.300 -0.070 0.000 1.065 529 M CA 1.259 56.619 55.300 0.099 0.000 1.114 529 M CB -1.977 30.706 32.600 0.139 0.000 1.361 529 M HN 0.216 nan 8.290 nan 0.000 0.408 530 c N 0.513 118.951 118.600 -0.270 0.000 2.440 530 c HA -0.130 4.441 4.570 0.003 0.000 0.278 530 c C 2.810 176.899 174.090 -0.002 0.000 1.295 530 c CA 0.714 56.721 56.329 -0.536 0.000 1.738 530 c CB -1.239 41.106 42.510 -0.274 0.000 1.987 530 c HN 0.531 nan 8.230 nan 0.000 0.492 531 L N 2.257 123.559 121.223 0.133 0.000 1.994 531 L HA 0.047 4.389 4.340 0.003 0.000 0.208 531 L C 2.661 179.609 176.870 0.130 0.000 1.071 531 L CA 2.798 57.716 54.840 0.131 0.000 0.745 531 L CB -1.086 40.934 42.059 -0.064 0.000 0.892 531 L HN 0.333 nan 8.230 nan 0.000 0.431 532 A N -0.407 122.530 122.820 0.195 0.000 1.908 532 A HA -0.274 4.048 4.320 0.003 0.000 0.218 532 A C 2.320 179.980 177.584 0.126 0.000 1.181 532 A CA 2.075 54.201 52.037 0.148 0.000 0.627 532 A CB -0.711 18.343 19.000 0.091 0.000 0.818 532 A HN 0.529 nan 8.150 nan 0.000 0.445 533 K N -0.707 119.752 120.400 0.099 0.000 2.001 533 K HA -0.204 4.117 4.320 0.003 0.000 0.214 533 K C 1.581 177.994 176.600 -0.313 0.000 1.050 533 K CA 2.198 58.298 56.287 -0.312 0.000 0.934 533 K CB -0.734 31.530 32.500 -0.393 0.000 0.718 533 K HN 0.603 nan 8.250 nan 0.000 0.443 534 W N 1.109 122.351 121.300 -0.096 0.000 2.467 534 W HA 0.024 4.685 4.660 0.002 0.000 0.275 534 W C 2.096 178.604 176.519 -0.018 0.000 1.239 534 W CA 0.550 57.865 57.345 -0.050 0.000 1.266 534 W CB 0.174 29.614 29.460 -0.033 0.000 1.112 534 W HN 0.169 nan 8.180 nan 0.000 0.576 535 E N -0.564 119.744 120.200 0.180 0.000 2.112 535 E HA -0.090 4.261 4.350 0.003 0.000 0.190 535 E C 1.936 178.585 176.600 0.081 0.000 0.979 535 E CA 1.736 58.220 56.400 0.140 0.000 0.814 535 E CB -0.262 29.508 29.700 0.116 0.000 0.762 535 E HN 0.354 nan 8.360 nan 0.000 0.460 536 S N -2.661 113.051 115.700 0.019 0.000 2.661 536 S HA 0.301 4.773 4.470 0.003 0.000 0.275 536 S C 1.303 175.862 174.600 -0.067 0.000 1.075 536 S CA 0.457 58.653 58.200 -0.006 0.000 1.251 536 S CB 1.004 64.206 63.200 0.004 0.000 1.167 536 S HN 0.220 nan 8.310 nan 0.000 0.648 537 G N 1.514 110.207 108.800 -0.178 0.000 2.182 537 G HA2 -0.297 3.665 3.960 0.003 0.000 0.248 537 G HA3 -0.297 3.665 3.960 0.003 0.000 0.248 537 G C 0.258 175.010 174.900 -0.247 0.000 1.042 537 G CA -0.030 44.862 45.100 -0.346 0.000 0.775 537 G HN 1.032 nan 8.290 nan 0.000 0.501 538 Y N -2.913 117.348 120.300 -0.065 0.000 4.032 538 Y HA -0.268 4.285 4.550 0.004 0.000 0.230 538 Y C 0.946 176.871 175.900 0.040 0.000 1.202 538 Y CA 0.403 58.477 58.100 -0.043 0.000 1.878 538 Y CB -1.698 36.775 38.460 0.020 0.000 1.586 538 Y HN 0.615 nan 8.280 nan 0.000 0.673 539 N N 1.249 120.022 118.700 0.121 0.000 2.469 539 N HA 0.194 4.936 4.740 0.003 0.000 0.253 539 N C 0.814 176.365 175.510 0.069 0.000 0.970 539 N CA 0.248 53.354 53.050 0.094 0.000 0.940 539 N CB 1.275 39.788 38.487 0.044 0.000 1.128 539 N HN 0.196 nan 8.380 nan 0.000 0.503 540 T N 1.139 115.752 114.554 0.098 0.000 3.007 540 T HA -0.051 4.300 4.350 0.003 0.000 0.270 540 T C 1.116 175.861 174.700 0.075 0.000 1.107 540 T CA 1.008 63.154 62.100 0.077 0.000 1.118 540 T CB -0.097 68.838 68.868 0.112 0.000 0.889 540 T HN 0.512 nan 8.240 nan 0.000 0.506 541 R N 0.937 121.477 120.500 0.065 0.000 2.334 541 R HA 0.531 4.872 4.340 0.003 0.000 0.216 541 R C 0.950 177.285 176.300 0.060 0.000 0.905 541 R CA 0.020 56.160 56.100 0.067 0.000 1.064 541 R CB 0.130 30.460 30.300 0.049 0.000 1.046 541 R HN 0.437 nan 8.270 nan 0.000 0.508 542 A N 1.737 124.588 122.820 0.052 0.000 2.498 542 A HA 0.235 4.557 4.320 0.003 0.000 0.239 542 A C 0.470 178.071 177.584 0.027 0.000 1.068 542 A CA 0.431 52.491 52.037 0.038 0.000 0.766 542 A CB 0.204 19.227 19.000 0.038 0.000 1.003 542 A HN 0.293 nan 8.150 nan 0.000 0.497 543 T N -0.536 114.014 114.554 -0.007 0.000 2.894 543 T HA 0.623 4.974 4.350 0.003 0.000 0.309 543 T C -1.024 173.648 174.700 -0.047 0.000 1.208 543 T CA -0.881 61.165 62.100 -0.090 0.000 1.016 543 T CB 1.580 70.361 68.868 -0.145 0.000 1.192 543 T HN 0.798 nan 8.240 nan 0.000 0.491 544 N N 0.381 119.042 118.700 -0.065 0.000 2.425 544 N HA 0.390 5.132 4.740 0.003 0.000 0.289 544 N C -1.996 173.534 175.510 0.033 0.000 1.074 544 N CA -0.694 52.363 53.050 0.011 0.000 0.905 544 N CB 1.624 40.133 38.487 0.036 0.000 1.586 544 N HN 0.838 nan 8.380 nan 0.000 0.490 545 Y N 2.980 123.254 120.300 -0.043 0.000 2.308 545 Y HA 0.500 5.051 4.550 0.002 0.000 0.329 545 Y C -0.652 175.250 175.900 0.004 0.000 1.111 545 Y CA -0.475 57.609 58.100 -0.028 0.000 1.179 545 Y CB 0.859 39.307 38.460 -0.020 0.000 1.201 545 Y HN 0.462 nan 8.280 nan 0.000 0.483 546 N N 5.442 123.678 118.700 -0.774 0.000 2.564 546 N HA 0.241 4.982 4.740 0.003 0.000 0.248 546 N C 0.114 175.071 175.510 -0.921 0.000 0.986 546 N CA 0.111 52.805 53.050 -0.594 0.000 0.921 546 N CB 1.856 40.187 38.487 -0.260 0.000 1.136 546 N HN 0.877 nan 8.380 nan 0.000 0.509 547 A N 1.941 124.312 122.820 -0.749 0.000 2.070 547 A HA -0.024 4.297 4.320 0.003 0.000 0.220 547 A C 2.017 179.501 177.584 -0.166 0.000 1.159 547 A CA 1.680 53.481 52.037 -0.395 0.000 0.656 547 A CB -0.473 18.502 19.000 -0.042 0.000 0.800 547 A HN 0.643 nan 8.150 nan 0.000 0.453 548 G N 0.805 109.512 108.800 -0.156 0.000 2.459 548 G HA2 -0.225 3.736 3.960 0.003 0.000 0.217 548 G HA3 -0.225 3.736 3.960 0.003 0.000 0.217 548 G C 0.958 175.823 174.900 -0.058 0.000 1.183 548 G CA 1.337 46.392 45.100 -0.075 0.000 0.776 548 G HN 0.691 nan 8.290 nan 0.000 0.552 549 D N -1.308 119.043 120.400 -0.081 0.000 2.501 549 D HA 0.062 4.704 4.640 0.003 0.000 0.224 549 D C 0.616 176.891 176.300 -0.043 0.000 1.202 549 D CA -0.605 53.364 54.000 -0.052 0.000 0.829 549 D CB -0.365 40.406 40.800 -0.049 0.000 1.023 549 D HN 0.300 nan 8.370 nan 0.000 0.499 550 R N 0.333 120.798 120.500 -0.059 0.000 3.333 550 R HA -0.145 4.196 4.340 0.003 0.000 0.256 550 R C -0.299 176.066 176.300 0.110 0.000 1.010 550 R CA 0.996 57.145 56.100 0.082 0.000 0.680 550 R CB -2.931 27.465 30.300 0.160 0.000 1.102 550 R HN 0.531 nan 8.270 nan 0.000 0.440 551 S N -1.266 114.420 115.700 -0.023 0.000 2.689 551 S HA 0.759 5.230 4.470 0.003 0.000 0.306 551 S C -0.044 174.606 174.600 0.083 0.000 1.104 551 S CA -0.658 57.574 58.200 0.053 0.000 0.973 551 S CB 2.938 66.139 63.200 0.002 0.000 1.121 551 S HN 0.136 nan 8.310 nan 0.000 0.523 552 T N 1.673 116.323 114.554 0.161 0.000 2.886 552 T HA 0.483 4.834 4.350 0.003 0.000 0.292 552 T C -1.700 172.999 174.700 -0.002 0.000 1.012 552 T CA -0.728 61.399 62.100 0.046 0.000 0.982 552 T CB 1.348 70.185 68.868 -0.052 0.000 1.018 552 T HN 0.633 nan 8.240 nan 0.000 0.451 553 D N 1.886 122.240 120.400 -0.076 0.000 2.225 553 D HA 0.350 4.991 4.640 0.003 0.000 0.248 553 D C -0.797 175.429 176.300 -0.123 0.000 1.096 553 D CA 0.031 54.070 54.000 0.064 0.000 0.863 553 D CB 1.136 42.015 40.800 0.132 0.000 1.156 553 D HN 0.445 nan 8.370 nan 0.000 0.450 554 Y N 0.232 120.645 120.300 0.189 0.000 2.393 554 Y HA 0.482 5.034 4.550 0.004 0.000 0.341 554 Y C 1.212 177.204 175.900 0.152 0.000 0.988 554 Y CA -0.342 57.851 58.100 0.156 0.000 1.078 554 Y CB 2.118 40.664 38.460 0.143 0.000 1.203 554 Y HN 0.652 nan 8.280 nan 0.000 0.453 555 G N 1.996 110.944 108.800 0.247 0.000 2.698 555 G HA2 -0.314 3.647 3.960 0.003 0.000 0.233 555 G HA3 -0.314 3.647 3.960 0.003 0.000 0.233 555 G C 0.673 175.611 174.900 0.063 0.000 1.352 555 G CA 0.007 45.197 45.100 0.150 0.000 0.879 555 G HN 0.870 nan 8.290 nan 0.000 0.567 556 I N -0.512 120.014 120.570 -0.072 0.000 2.423 556 I HA -0.024 4.148 4.170 0.003 0.000 0.254 556 I C 2.010 177.918 176.117 -0.348 0.000 1.151 556 I CA 1.866 63.004 61.300 -0.270 0.000 1.421 556 I CB -0.157 37.555 38.000 -0.481 0.000 1.079 556 I HN 0.413 nan 8.210 nan 0.000 0.431 557 F N -0.152 119.827 119.950 0.048 0.000 2.678 557 F HA 0.199 4.728 4.527 0.003 0.000 0.305 557 F C 0.536 176.445 175.800 0.180 0.000 1.090 557 F CA -0.501 57.502 58.000 0.005 0.000 1.272 557 F CB 0.359 39.359 39.000 -0.000 0.000 1.060 557 F HN -0.063 nan 8.300 nan 0.000 0.576 558 Q N 1.429 121.438 119.800 0.349 0.000 2.454 558 Q HA -0.191 4.150 4.340 0.003 0.000 0.341 558 Q C -0.455 175.843 176.000 0.497 0.000 1.437 558 Q CA 0.636 56.655 55.803 0.360 0.000 0.935 558 Q CB -1.845 27.073 28.738 0.300 0.000 1.164 558 Q HN 0.514 nan 8.270 nan 0.000 0.373 559 I N 1.276 122.132 120.570 0.475 0.000 2.396 559 I HA 0.080 4.251 4.170 0.003 0.000 0.289 559 I C 1.294 177.689 176.117 0.462 0.000 1.056 559 I CA -0.049 61.505 61.300 0.424 0.000 1.365 559 I CB 0.589 38.799 38.000 0.349 0.000 1.407 559 I HN 0.179 nan 8.210 nan 0.000 0.509 560 N N 4.066 123.053 118.700 0.477 0.000 2.513 560 N HA -0.031 4.710 4.740 0.003 0.000 0.268 560 N C 1.114 176.882 175.510 0.431 0.000 1.180 560 N CA 0.039 53.362 53.050 0.455 0.000 0.948 560 N CB 1.135 39.872 38.487 0.416 0.000 1.083 560 N HN 0.727 nan 8.380 nan 0.000 0.455 561 S N 3.487 119.388 115.700 0.334 0.000 2.481 561 S HA -0.104 4.368 4.470 0.003 0.000 0.231 561 S C 1.726 176.322 174.600 -0.008 0.000 0.996 561 S CA 0.379 58.704 58.200 0.207 0.000 0.942 561 S CB -0.026 63.350 63.200 0.294 0.000 0.768 561 S HN 0.724 nan 8.310 nan 0.000 0.520 562 R N -0.197 120.216 120.500 -0.145 0.000 2.148 562 R HA -0.015 4.327 4.340 0.003 0.000 0.227 562 R C 0.891 176.703 176.300 -0.814 0.000 1.103 562 R CA 1.446 57.229 56.100 -0.528 0.000 0.983 562 R CB -0.096 29.728 30.300 -0.793 0.000 0.874 562 R HN 0.646 nan 8.270 nan 0.000 0.451 563 Y N -3.788 116.315 120.300 -0.327 0.000 2.494 563 Y HA 0.171 4.722 4.550 0.002 0.000 0.271 563 Y C 1.018 176.429 175.900 -0.815 0.000 1.113 563 Y CA -0.677 56.995 58.100 -0.714 0.000 1.240 563 Y CB 0.061 37.781 38.460 -1.234 0.000 1.268 563 Y HN -0.007 nan 8.280 nan 0.000 0.510 564 W N 0.230 121.603 121.300 0.122 0.000 2.683 564 W HA 0.319 4.980 4.660 0.002 0.000 0.267 564 W C 0.473 176.989 176.519 -0.006 0.000 1.243 564 W CA -0.100 57.270 57.345 0.042 0.000 1.380 564 W CB 0.278 29.773 29.460 0.058 0.000 1.063 564 W HN 0.010 nan 8.180 nan 0.000 0.599 565 c N -0.541 118.149 118.600 0.150 0.000 3.090 565 c HA 0.649 5.221 4.570 0.003 0.000 0.305 565 c C -0.654 173.427 174.090 -0.015 0.000 1.292 565 c CA -1.378 54.979 56.329 0.048 0.000 1.482 565 c CB 0.997 43.514 42.510 0.012 0.000 1.897 565 c HN 0.156 nan 8.230 nan 0.000 0.469 566 N N 1.018 119.695 118.700 -0.038 0.000 2.425 566 N HA 0.455 5.197 4.740 0.003 0.000 0.268 566 N C 0.168 175.635 175.510 -0.072 0.000 0.991 566 N CA -0.072 52.954 53.050 -0.039 0.000 0.931 566 N CB 1.044 39.521 38.487 -0.016 0.000 1.130 566 N HN 0.860 nan 8.380 nan 0.000 0.493 567 D N 2.105 122.478 120.400 -0.046 0.000 2.469 567 D HA 0.173 4.815 4.640 0.003 0.000 0.213 567 D C 1.001 177.310 176.300 0.014 0.000 1.135 567 D CA 0.158 54.137 54.000 -0.034 0.000 0.834 567 D CB -0.441 40.377 40.800 0.029 0.000 1.009 567 D HN 0.673 nan 8.370 nan 0.000 0.507 568 G N 1.982 110.787 108.800 0.008 0.000 2.187 568 G HA2 -0.368 3.594 3.960 0.003 0.000 0.261 568 G HA3 -0.368 3.594 3.960 0.003 0.000 0.261 568 G C 0.633 175.547 174.900 0.022 0.000 1.000 568 G CA 0.920 46.026 45.100 0.011 0.000 0.718 568 G HN 0.642 nan 8.290 nan 0.000 0.519 569 K N -1.534 118.890 120.400 0.039 0.000 2.586 569 K HA 0.277 4.598 4.320 0.003 0.000 0.198 569 K C -0.125 176.511 176.600 0.059 0.000 1.170 569 K CA -0.078 56.237 56.287 0.047 0.000 1.069 569 K CB 0.498 33.031 32.500 0.055 0.000 0.944 569 K HN 0.133 nan 8.250 nan 0.000 0.572 570 T N 4.881 119.463 114.554 0.045 0.000 2.770 570 T HA 0.300 4.652 4.350 0.003 0.000 0.297 570 T C -2.581 172.112 174.700 -0.011 0.000 0.997 570 T CA -1.473 60.646 62.100 0.031 0.000 0.949 570 T CB 1.422 70.302 68.868 0.020 0.000 0.941 570 T HN 0.107 nan 8.240 nan 0.000 0.457 571 P HA 0.143 nan 4.420 nan 0.000 0.264 571 P C 0.846 178.113 177.300 -0.056 0.000 1.193 571 P CA 0.262 63.348 63.100 -0.023 0.000 0.763 571 P CB 0.397 32.092 31.700 -0.008 0.000 0.810 572 G N 1.928 110.696 108.800 -0.054 0.000 2.305 572 G HA2 -0.075 3.887 3.960 0.003 0.000 0.287 572 G HA3 -0.075 3.887 3.960 0.003 0.000 0.287 572 G C 0.368 175.195 174.900 -0.121 0.000 1.036 572 G CA 0.143 45.200 45.100 -0.072 0.000 0.887 572 G HN 0.914 nan 8.290 nan 0.000 0.505 573 A N -1.333 121.413 122.820 -0.124 0.000 2.269 573 A HA 0.993 5.314 4.320 0.003 0.000 0.319 573 A C 0.617 178.115 177.584 -0.143 0.000 1.110 573 A CA 0.077 52.004 52.037 -0.184 0.000 0.847 573 A CB 1.698 20.608 19.000 -0.151 0.000 1.161 573 A HN 1.870 nan 8.150 nan 0.000 0.497 574 V N -1.381 118.425 119.914 -0.180 0.000 3.155 574 V HA 0.786 4.908 4.120 0.003 0.000 0.313 574 V C -0.563 175.456 176.094 -0.124 0.000 1.162 574 V CA -0.871 61.355 62.300 -0.124 0.000 1.048 574 V CB 2.089 33.843 31.823 -0.115 0.000 1.092 574 V HN 0.839 nan 8.190 nan 0.000 0.447 575 N N 0.122 118.770 118.700 -0.087 0.000 2.752 575 N HA 0.535 5.277 4.740 0.003 0.000 0.260 575 N C 0.511 175.918 175.510 -0.172 0.000 1.562 575 N CA 0.217 53.222 53.050 -0.074 0.000 0.788 575 N CB 1.063 39.549 38.487 -0.001 0.000 1.192 575 N HN 1.031 nan 8.380 nan 0.000 0.503 576 A N 0.394 123.085 122.820 -0.215 0.000 1.972 576 A HA -0.105 4.216 4.320 0.003 0.000 0.219 576 A C 1.850 179.197 177.584 -0.395 0.000 1.169 576 A CA 1.270 53.146 52.037 -0.269 0.000 0.635 576 A CB -0.490 18.392 19.000 -0.197 0.000 0.810 576 A HN 0.655 nan 8.150 nan 0.000 0.446 577 c N -1.750 116.766 118.600 -0.140 0.000 2.562 577 c HA 0.226 4.798 4.570 0.003 0.000 0.266 577 c C 0.567 174.571 174.090 -0.144 0.000 1.382 577 c CA 0.158 56.431 56.329 -0.092 0.000 1.742 577 c CB -2.012 40.555 42.510 0.095 0.000 1.812 577 c HN 0.806 nan 8.230 nan 0.000 0.559 578 H N -0.852 118.263 119.070 0.075 0.000 2.748 578 H HA -0.137 4.421 4.556 0.003 0.000 0.322 578 H C -0.490 174.858 175.328 0.034 0.000 1.208 578 H CA 0.251 56.323 56.048 0.041 0.000 1.151 578 H CB -1.701 28.081 29.762 0.034 0.000 1.505 578 H HN 0.460 nan 8.280 nan 0.000 0.429 579 L N 0.350 121.622 121.223 0.081 0.000 2.434 579 L HA 0.424 4.766 4.340 0.003 0.000 0.260 579 L C 0.195 177.071 176.870 0.010 0.000 0.983 579 L CA -0.897 53.972 54.840 0.049 0.000 0.820 579 L CB 2.147 44.232 42.059 0.044 0.000 1.361 579 L HN 0.313 nan 8.230 nan 0.000 0.410 580 S N -0.941 114.753 115.700 -0.010 0.000 2.565 580 S HA 0.102 4.573 4.470 0.003 0.000 0.276 580 S C 0.965 175.496 174.600 -0.115 0.000 1.326 580 S CA -0.814 57.355 58.200 -0.052 0.000 1.045 580 S CB 1.223 64.400 63.200 -0.038 0.000 0.918 580 S HN 0.699 nan 8.310 nan 0.000 0.505 581 c N 2.308 120.761 118.600 -0.244 0.000 2.409 581 c HA -0.080 4.491 4.570 0.003 0.000 0.284 581 c C 3.089 176.942 174.090 -0.395 0.000 1.354 581 c CA 1.009 57.026 56.329 -0.520 0.000 1.787 581 c CB -2.028 39.746 42.510 -1.226 0.000 1.900 581 c HN 1.065 nan 8.230 nan 0.000 0.520 582 S N 1.671 117.248 115.700 -0.204 0.000 2.423 582 S HA -0.061 4.411 4.470 0.003 0.000 0.231 582 S C 1.899 176.490 174.600 -0.014 0.000 1.014 582 S CA 1.207 59.371 58.200 -0.060 0.000 0.965 582 S CB -0.439 62.748 63.200 -0.021 0.000 0.785 582 S HN 0.636 nan 8.310 nan 0.000 0.495 583 A N 1.571 124.376 122.820 -0.024 0.000 2.067 583 A HA 0.270 4.591 4.320 0.003 0.000 0.219 583 A C 1.981 179.585 177.584 0.033 0.000 1.158 583 A CA 0.835 52.877 52.037 0.009 0.000 0.661 583 A CB -0.648 18.358 19.000 0.010 0.000 0.801 583 A HN 0.588 nan 8.150 nan 0.000 0.452 584 L N -0.893 120.352 121.223 0.037 0.000 2.629 584 L HA 0.220 4.562 4.340 0.003 0.000 0.230 584 L C 0.700 177.650 176.870 0.134 0.000 1.151 584 L CA 0.060 54.959 54.840 0.098 0.000 0.924 584 L CB 0.003 42.145 42.059 0.139 0.000 1.137 584 L HN 0.294 nan 8.230 nan 0.000 0.457 585 L N -0.796 120.494 121.223 0.113 0.000 3.122 585 L HA 0.234 4.575 4.340 0.003 0.000 0.274 585 L C 0.165 177.084 176.870 0.081 0.000 1.222 585 L CA -0.167 54.748 54.840 0.125 0.000 1.028 585 L CB 0.311 42.467 42.059 0.161 0.000 1.386 585 L HN 0.201 nan 8.230 nan 0.000 0.578 586 Q N 0.027 119.867 119.800 0.066 0.000 2.221 586 Q HA 0.150 4.492 4.340 0.003 0.000 0.242 586 Q C 0.187 176.220 176.000 0.054 0.000 0.940 586 Q CA -0.318 55.514 55.803 0.049 0.000 0.896 586 Q CB 1.701 30.463 28.738 0.039 0.000 1.226 586 Q HN 0.007 nan 8.270 nan 0.000 0.463 587 D N 0.464 120.883 120.400 0.033 0.000 2.144 587 D HA -0.130 4.511 4.640 0.003 0.000 0.199 587 D C 0.462 176.798 176.300 0.060 0.000 0.984 587 D CA 1.034 55.045 54.000 0.018 0.000 0.834 587 D CB 0.104 40.883 40.800 -0.035 0.000 0.955 587 D HN 0.390 nan 8.370 nan 0.000 0.465 588 N N 1.283 120.013 118.700 0.049 0.000 2.420 588 N HA -0.003 4.739 4.740 0.003 0.000 0.262 588 N C 0.807 176.362 175.510 0.075 0.000 1.144 588 N CA -0.076 53.012 53.050 0.063 0.000 0.952 588 N CB 0.624 39.131 38.487 0.034 0.000 1.081 588 N HN 0.165 nan 8.380 nan 0.000 0.480 589 I N 1.403 122.032 120.570 0.098 0.000 3.810 589 I HA 0.204 4.376 4.170 0.003 0.000 0.322 589 I C 1.523 177.648 176.117 0.013 0.000 1.288 589 I CA -0.300 61.027 61.300 0.045 0.000 1.143 589 I CB 0.015 38.000 38.000 -0.024 0.000 1.012 589 I HN 0.326 nan 8.210 nan 0.000 0.423 590 A N 1.848 124.675 122.820 0.012 0.000 1.917 590 A HA -0.223 4.098 4.320 0.003 0.000 0.219 590 A C 1.900 179.477 177.584 -0.011 0.000 1.182 590 A CA 2.285 54.315 52.037 -0.011 0.000 0.633 590 A CB -0.560 18.436 19.000 -0.006 0.000 0.819 590 A HN 0.502 nan 8.150 nan 0.000 0.448 591 D N -0.225 120.182 120.400 0.012 0.000 2.149 591 D HA 0.028 4.669 4.640 0.003 0.000 0.201 591 D C 2.234 178.555 176.300 0.035 0.000 0.972 591 D CA 1.372 55.384 54.000 0.020 0.000 0.835 591 D CB -0.439 40.380 40.800 0.032 0.000 0.966 591 D HN 0.427 nan 8.370 nan 0.000 0.476 592 A N 0.620 123.478 122.820 0.064 0.000 1.933 592 A HA -0.117 4.204 4.320 0.003 0.000 0.218 592 A C 2.496 180.170 177.584 0.150 0.000 1.175 592 A CA 1.042 53.166 52.037 0.145 0.000 0.628 592 A CB -0.636 18.451 19.000 0.145 0.000 0.814 592 A HN 0.136 nan 8.150 nan 0.000 0.444 593 V N -0.265 119.678 119.914 0.048 0.000 2.307 593 V HA -0.204 3.918 4.120 0.003 0.000 0.245 593 V C 3.067 179.016 176.094 -0.241 0.000 1.045 593 V CA 1.826 64.047 62.300 -0.131 0.000 1.024 593 V CB -1.154 30.566 31.823 -0.172 0.000 0.651 593 V HN 0.605 nan 8.190 nan 0.000 0.449 594 A N -1.186 121.546 122.820 -0.147 0.000 1.908 594 A HA -0.307 4.014 4.320 0.003 0.000 0.218 594 A C 2.399 179.914 177.584 -0.115 0.000 1.181 594 A CA 2.249 54.202 52.037 -0.140 0.000 0.627 594 A CB -1.182 17.779 19.000 -0.065 0.000 0.818 594 A HN 0.609 nan 8.150 nan 0.000 0.445 595 c N -0.998 117.567 118.600 -0.059 0.000 2.457 595 c HA 0.234 4.806 4.570 0.003 0.000 0.278 595 c C 3.157 177.181 174.090 -0.110 0.000 1.309 595 c CA 0.894 57.205 56.329 -0.030 0.000 1.735 595 c CB -1.294 41.247 42.510 0.052 0.000 1.992 595 c HN 0.670 nan 8.230 nan 0.000 0.493 596 A N 0.420 123.147 122.820 -0.154 0.000 1.902 596 A HA -0.161 4.160 4.320 0.003 0.000 0.217 596 A C 2.217 179.710 177.584 -0.152 0.000 1.181 596 A CA 1.707 53.626 52.037 -0.197 0.000 0.623 596 A CB -0.560 18.001 19.000 -0.731 0.000 0.818 596 A HN 0.740 nan 8.150 nan 0.000 0.443 597 K N -0.873 119.346 120.400 -0.301 0.000 2.097 597 K HA -0.186 4.136 4.320 0.003 0.000 0.206 597 K C 2.318 178.922 176.600 0.006 0.000 1.049 597 K CA 1.571 57.696 56.287 -0.271 0.000 0.933 597 K CB -0.142 31.943 32.500 -0.692 0.000 0.717 597 K HN 0.360 nan 8.250 nan 0.000 0.442 598 R N 1.335 121.802 120.500 -0.055 0.000 2.081 598 R HA -0.097 4.244 4.340 0.003 0.000 0.235 598 R C 1.885 178.138 176.300 -0.078 0.000 1.131 598 R CA 1.328 57.434 56.100 0.009 0.000 0.960 598 R CB -0.715 29.613 30.300 0.047 0.000 0.856 598 R HN -0.043 nan 8.270 nan 0.000 0.436 599 V N 0.753 120.441 119.914 -0.377 0.000 2.287 599 V HA -0.238 3.884 4.120 0.003 0.000 0.248 599 V C 2.268 178.163 176.094 -0.332 0.000 1.053 599 V CA 1.879 63.688 62.300 -0.819 0.000 1.027 599 V CB -0.646 30.465 31.823 -1.186 0.000 0.646 599 V HN 0.468 nan 8.190 nan 0.000 0.447 600 V N -1.575 118.295 119.914 -0.074 0.000 3.305 600 V HA -0.032 4.089 4.120 0.003 0.000 0.269 600 V C 2.204 178.321 176.094 0.038 0.000 1.157 600 V CA 1.243 63.557 62.300 0.022 0.000 1.157 600 V CB -1.001 30.921 31.823 0.166 0.000 0.772 600 V HN 0.413 nan 8.190 nan 0.000 0.498 601 R N 0.393 120.939 120.500 0.077 0.000 2.189 601 R HA 0.044 4.385 4.340 0.003 0.000 0.218 601 R C 0.394 176.712 176.300 0.031 0.000 1.074 601 R CA 0.638 56.778 56.100 0.066 0.000 0.991 601 R CB -0.209 30.157 30.300 0.110 0.000 0.883 601 R HN 0.534 nan 8.270 nan 0.000 0.457 602 D N 0.057 120.475 120.400 0.031 0.000 2.368 602 D HA 0.024 4.666 4.640 0.003 0.000 0.240 602 D C -1.437 174.855 176.300 -0.013 0.000 1.169 602 D CA -1.616 52.401 54.000 0.029 0.000 0.906 602 D CB 0.500 41.343 40.800 0.072 0.000 1.187 602 D HN -0.201 nan 8.370 nan 0.000 0.435 603 P HA -0.223 nan 4.420 nan 0.000 0.217 603 P C 1.025 178.300 177.300 -0.042 0.000 1.158 603 P CA 1.763 64.847 63.100 -0.028 0.000 0.887 603 P CB 0.016 31.703 31.700 -0.022 0.000 0.792 604 Q N -0.905 118.866 119.800 -0.049 0.000 2.482 604 Q HA 0.132 4.474 4.340 0.003 0.000 0.209 604 Q C 1.241 177.184 176.000 -0.096 0.000 0.961 604 Q CA 0.632 56.400 55.803 -0.058 0.000 0.945 604 Q CB -0.659 28.049 28.738 -0.049 0.000 1.012 604 Q HN 0.132 nan 8.270 nan 0.000 0.515 605 G N 2.331 111.066 108.800 -0.110 0.000 2.582 605 G HA2 -0.403 3.558 3.960 0.003 0.000 0.288 605 G HA3 -0.403 3.558 3.960 0.003 0.000 0.288 605 G C 0.433 175.212 174.900 -0.202 0.000 1.247 605 G CA 0.261 45.269 45.100 -0.153 0.000 0.972 605 G HN 0.507 nan 8.290 nan 0.000 0.557 606 I N 1.364 121.722 120.570 -0.354 0.000 3.083 606 I HA -0.007 4.165 4.170 0.003 0.000 0.273 606 I C 2.640 178.592 176.117 -0.274 0.000 1.297 606 I CA 1.190 62.234 61.300 -0.426 0.000 1.452 606 I CB -0.199 37.104 38.000 -1.162 0.000 1.078 606 I HN 0.474 nan 8.210 nan 0.000 0.484 607 R N 0.352 120.735 120.500 -0.195 0.000 2.328 607 R HA -0.040 4.301 4.340 0.003 0.000 0.207 607 R C 2.216 178.558 176.300 0.071 0.000 1.056 607 R CA 0.778 56.924 56.100 0.076 0.000 1.016 607 R CB -0.212 30.141 30.300 0.088 0.000 0.872 607 R HN 0.412 nan 8.270 nan 0.000 0.471 608 A N 0.628 123.407 122.820 -0.069 0.000 2.024 608 A HA -0.134 4.187 4.320 0.003 0.000 0.220 608 A C 0.380 177.871 177.584 -0.156 0.000 1.164 608 A CA 0.657 52.560 52.037 -0.224 0.000 0.643 608 A CB -0.158 18.501 19.000 -0.567 0.000 0.806 608 A HN 0.293 nan 8.150 nan 0.000 0.451 609 W N 0.143 121.460 121.300 0.028 0.000 2.342 609 W HA 0.374 5.035 4.660 0.002 0.000 0.310 609 W C 0.740 177.346 176.519 0.146 0.000 1.128 609 W CA -0.853 56.551 57.345 0.098 0.000 1.322 609 W CB 1.010 30.541 29.460 0.119 0.000 1.251 609 W HN -0.015 nan 8.180 nan 0.000 0.439 610 V N 3.914 124.004 119.914 0.293 0.000 2.332 610 V HA -0.354 3.767 4.120 0.003 0.000 0.248 610 V C 2.321 178.509 176.094 0.156 0.000 1.055 610 V CA 2.695 65.104 62.300 0.183 0.000 1.038 610 V CB -1.056 30.838 31.823 0.120 0.000 0.651 610 V HN 0.724 nan 8.190 nan 0.000 0.450 611 A N -1.060 121.878 122.820 0.197 0.000 1.933 611 A HA -0.292 4.029 4.320 0.003 0.000 0.218 611 A C 1.961 179.565 177.584 0.033 0.000 1.175 611 A CA 2.001 54.094 52.037 0.093 0.000 0.628 611 A CB -0.906 18.194 19.000 0.166 0.000 0.814 611 A HN 0.761 nan 8.150 nan 0.000 0.444 612 W N 0.609 121.919 121.300 0.017 0.000 2.388 612 W HA -0.146 4.515 4.660 0.002 0.000 0.294 612 W C 2.238 178.718 176.519 -0.065 0.000 1.212 612 W CA 1.800 59.119 57.345 -0.043 0.000 1.271 612 W CB -0.079 29.371 29.460 -0.016 0.000 1.126 612 W HN 0.248 nan 8.180 nan 0.000 0.535 613 R N 0.024 120.555 120.500 0.051 0.000 2.092 613 R HA -0.136 4.206 4.340 0.003 0.000 0.231 613 R C 1.890 178.016 176.300 -0.289 0.000 1.119 613 R CA 1.751 57.761 56.100 -0.150 0.000 0.970 613 R CB -0.573 29.768 30.300 0.069 0.000 0.864 613 R HN 0.147 nan 8.270 nan 0.000 0.440 614 N N -0.219 118.339 118.700 -0.236 0.000 2.333 614 N HA -0.032 4.710 4.740 0.003 0.000 0.178 614 N C 1.270 176.529 175.510 -0.419 0.000 1.018 614 N CA 0.900 53.785 53.050 -0.275 0.000 0.882 614 N CB 0.232 38.590 38.487 -0.215 0.000 0.984 614 N HN 0.106 nan 8.380 nan 0.000 0.434 615 R N -0.944 119.218 120.500 -0.564 0.000 2.316 615 R HA 0.318 4.659 4.340 0.003 0.000 0.201 615 R C 1.250 177.215 176.300 -0.559 0.000 0.888 615 R CA 0.205 55.840 56.100 -0.774 0.000 1.041 615 R CB -0.087 29.297 30.300 -1.526 0.000 1.115 615 R HN 0.241 nan 8.270 nan 0.000 0.559 616 c N -0.133 118.072 118.600 -0.658 0.000 2.683 616 c HA 0.204 4.776 4.570 0.003 0.000 0.491 616 c C 1.247 174.847 174.090 -0.818 0.000 1.342 616 c CA -0.498 55.435 56.329 -0.660 0.000 2.476 616 c CB -0.010 42.015 42.510 -0.808 0.000 3.150 616 c HN 0.374 nan 8.230 nan 0.000 0.551 617 Q N 2.141 121.140 119.800 -1.334 0.000 2.283 617 Q HA 0.002 4.343 4.340 0.003 0.000 0.301 617 Q C 0.264 175.996 176.000 -0.447 0.000 1.063 617 Q CA 1.124 56.288 55.803 -1.064 0.000 0.952 617 Q CB -0.169 27.964 28.738 -1.009 0.000 1.166 617 Q HN 0.675 nan 8.270 nan 0.000 0.381 618 N N 1.358 119.911 118.700 -0.244 0.000 2.900 618 N HA -0.242 4.499 4.740 0.003 0.000 0.240 618 N C -0.877 174.571 175.510 -0.104 0.000 0.953 618 N CA 0.943 53.916 53.050 -0.127 0.000 0.950 618 N CB -0.455 37.963 38.487 -0.116 0.000 1.102 618 N HN 0.567 nan 8.380 nan 0.000 0.593 619 R N 0.886 121.310 120.500 -0.127 0.000 2.674 619 R HA 0.278 4.620 4.340 0.003 0.000 0.266 619 R C -0.467 175.824 176.300 -0.015 0.000 1.016 619 R CA -0.791 55.266 56.100 -0.071 0.000 1.062 619 R CB 0.819 31.067 30.300 -0.087 0.000 1.142 619 R HN 0.024 nan 8.270 nan 0.000 0.517 620 D N 1.530 121.934 120.400 0.007 0.000 2.417 620 D HA 0.038 4.680 4.640 0.003 0.000 0.250 620 D C 0.337 176.684 176.300 0.078 0.000 1.166 620 D CA 0.224 54.242 54.000 0.031 0.000 0.881 620 D CB 1.245 42.053 40.800 0.013 0.000 1.164 620 D HN 0.385 nan 8.370 nan 0.000 0.467 621 V N 1.746 121.735 119.914 0.125 0.000 3.166 621 V HA 0.266 4.388 4.120 0.003 0.000 0.332 621 V C 1.733 177.956 176.094 0.214 0.000 1.434 621 V CA -0.392 62.073 62.300 0.275 0.000 1.121 621 V CB -0.063 31.976 31.823 0.361 0.000 1.062 621 V HN 0.383 nan 8.190 nan 0.000 0.489 622 R N 1.767 122.317 120.500 0.082 0.000 2.152 622 R HA -0.156 4.186 4.340 0.003 0.000 0.232 622 R C 2.344 178.638 176.300 -0.010 0.000 1.117 622 R CA 1.922 58.053 56.100 0.053 0.000 0.981 622 R CB -0.232 30.085 30.300 0.028 0.000 0.870 622 R HN 0.895 nan 8.270 nan 0.000 0.451 623 Q N -0.159 119.556 119.800 -0.142 0.000 2.181 623 Q HA -0.216 4.125 4.340 0.003 0.000 0.205 623 Q C 1.051 176.905 176.000 -0.243 0.000 0.980 623 Q CA 1.659 57.312 55.803 -0.250 0.000 0.862 623 Q CB -0.516 27.978 28.738 -0.405 0.000 0.905 623 Q HN 0.407 nan 8.270 nan 0.000 0.429 624 Y N 1.146 121.503 120.300 0.095 0.000 2.497 624 Y HA -0.064 4.487 4.550 0.002 0.000 0.292 624 Y C 2.148 178.099 175.900 0.086 0.000 1.137 624 Y CA 1.078 59.248 58.100 0.118 0.000 1.285 624 Y CB 0.166 38.721 38.460 0.158 0.000 0.991 624 Y HN 0.256 nan 8.280 nan 0.000 0.556 625 V N -4.215 115.796 119.914 0.161 0.000 3.432 625 V HA 0.225 4.347 4.120 0.003 0.000 0.298 625 V C 0.330 176.462 176.094 0.063 0.000 1.464 625 V CA -0.439 61.927 62.300 0.109 0.000 1.046 625 V CB -0.077 31.811 31.823 0.110 0.000 0.887 625 V HN -0.088 nan 8.190 nan 0.000 0.441 626 Q N 2.118 121.942 119.800 0.039 0.000 2.263 626 Q HA 0.366 4.707 4.340 0.003 0.000 0.289 626 Q C 1.441 177.454 176.000 0.022 0.000 1.061 626 Q CA 1.470 57.285 55.803 0.020 0.000 0.927 626 Q CB 0.463 29.198 28.738 -0.004 0.000 1.154 626 Q HN 1.042 nan 8.270 nan 0.000 0.378 627 G N 1.845 110.657 108.800 0.021 0.000 2.179 627 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 627 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 627 G C 0.831 175.745 174.900 0.024 0.000 0.977 627 G CA 0.196 45.308 45.100 0.019 0.000 0.641 627 G HN 0.655 nan 8.290 nan 0.000 0.533 628 c N 0.642 119.259 118.600 0.029 0.000 2.533 628 c HA 0.615 5.186 4.570 0.003 0.000 0.272 628 c C 2.113 176.218 174.090 0.024 0.000 1.371 628 c CA 0.873 57.219 56.329 0.029 0.000 1.758 628 c CB -0.912 41.618 42.510 0.034 0.000 1.972 628 c HN 2.234 nan 8.230 nan 0.000 0.522 629 A N 0.678 123.513 122.820 0.025 0.000 2.546 629 A HA 0.026 4.348 4.320 0.003 0.000 0.295 629 A C 0.070 177.668 177.584 0.023 0.000 1.455 629 A CA 0.726 52.776 52.037 0.022 0.000 0.730 629 A CB -2.118 16.892 19.000 0.018 0.000 1.111 629 A HN 1.283 nan 8.150 nan 0.000 0.411 630 V N 0.000 119.931 119.914 0.028 0.000 2.409 630 V HA 0.000 4.122 4.120 0.003 0.000 0.244 630 V CA 0.000 62.318 62.300 0.030 0.000 1.235 630 V CB 0.000 31.843 31.823 0.034 0.000 1.184 630 V HN 0.000 nan 8.190 nan 0.000 0.556