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 1vrs_1_F DATA FIRST_RESID 428 DATA SEQUENCE HLNFTQIKTV DELNQALVEA KGKPVMLDLY ADWCVASKEF EKYTFSDPQV DATA SEQUENCE QKALADTVLL QANVTANDAQ DVALLKHLNV LGLPTILFFD GQGQEHPQAR DATA SEQUENCE VTGFMDAETF SAHLRDRQ 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 428 H HA 0.000 nan 4.556 nan 0.000 0.296 428 H C 0.000 175.279 175.328 -0.082 0.000 0.993 428 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 428 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 429 L N 2.050 123.215 121.223 -0.098 0.000 2.483 429 L HA 0.095 4.435 4.340 0.000 0.000 0.276 429 L C 0.857 177.479 176.870 -0.414 0.000 1.213 429 L CA 0.188 54.821 54.840 -0.346 0.000 0.843 429 L CB 0.346 41.990 42.059 -0.692 0.000 1.107 429 L HN 0.616 nan 8.230 nan 0.000 0.487 430 N N 2.645 121.121 118.700 -0.373 0.000 2.678 430 N HA 0.221 4.962 4.740 0.000 0.000 0.231 430 N C -0.774 174.570 175.510 -0.277 0.000 1.038 430 N CA -0.284 52.623 53.050 -0.238 0.000 0.932 430 N CB 0.282 38.698 38.487 -0.118 0.000 1.176 430 N HN 0.214 nan 8.380 nan 0.000 0.511 431 F N 0.473 120.383 119.950 -0.067 0.000 2.406 431 F HA 0.189 4.716 4.527 0.000 0.000 0.327 431 F C 1.561 177.323 175.800 -0.063 0.000 1.153 431 F CA -0.293 57.656 58.000 -0.085 0.000 1.218 431 F CB 0.862 39.800 39.000 -0.103 0.000 1.215 431 F HN 0.210 nan 8.300 nan 0.000 0.570 432 T N 0.564 115.213 114.554 0.158 0.000 2.912 432 T HA 0.309 4.659 4.350 0.000 0.000 0.326 432 T C -0.533 174.194 174.700 0.045 0.000 1.080 432 T CA -1.110 61.028 62.100 0.063 0.000 1.000 432 T CB 0.523 69.403 68.868 0.021 0.000 1.008 432 T HN 0.350 nan 8.240 nan 0.000 0.473 433 Q N 2.970 122.788 119.800 0.030 0.000 2.333 433 Q HA 0.317 4.657 4.340 0.000 0.000 0.299 433 Q C 0.454 176.446 176.000 -0.014 0.000 1.067 433 Q CA 0.230 56.031 55.803 -0.003 0.000 0.943 433 Q CB 0.761 29.495 28.738 -0.006 0.000 1.233 433 Q HN 0.951 nan 8.270 nan 0.000 0.401 434 I N -1.990 118.565 120.570 -0.025 0.000 2.865 434 I HA 0.509 4.679 4.170 0.000 0.000 0.302 434 I C 0.006 176.111 176.117 -0.020 0.000 1.140 434 I CA -0.885 60.400 61.300 -0.025 0.000 1.021 434 I CB 2.330 40.309 38.000 -0.036 0.000 1.233 434 I HN 0.335 nan 8.210 nan 0.000 0.427 435 K N 2.156 122.547 120.400 -0.015 0.000 2.462 435 K HA 0.259 4.579 4.320 0.000 0.000 0.201 435 K C 0.545 177.141 176.600 -0.007 0.000 1.268 435 K CA 1.182 57.465 56.287 -0.007 0.000 0.933 435 K CB 0.507 33.005 32.500 -0.003 0.000 1.162 435 K HN 0.916 nan 8.250 nan 0.000 0.527 436 T N -2.844 111.700 114.554 -0.017 0.000 2.938 436 T HA 0.311 4.661 4.350 0.000 0.000 0.285 436 T C 1.102 175.777 174.700 -0.042 0.000 1.028 436 T CA -0.546 61.538 62.100 -0.026 0.000 1.005 436 T CB 1.310 70.160 68.868 -0.030 0.000 1.157 436 T HN -0.213 nan 8.240 nan 0.000 0.550 437 V N 1.149 121.018 119.914 -0.075 0.000 2.427 437 V HA -0.071 4.049 4.120 0.000 0.000 0.248 437 V C 2.214 178.235 176.094 -0.121 0.000 1.051 437 V CA 2.189 64.403 62.300 -0.143 0.000 1.048 437 V CB -1.001 30.635 31.823 -0.311 0.000 0.666 437 V HN 0.894 nan 8.190 nan 0.000 0.456 438 D N -0.320 120.026 120.400 -0.091 0.000 2.097 438 D HA -0.138 4.502 4.640 0.000 0.000 0.197 438 D C 2.238 178.506 176.300 -0.053 0.000 0.984 438 D CA 1.107 55.066 54.000 -0.067 0.000 0.826 438 D CB -0.174 40.596 40.800 -0.051 0.000 0.973 438 D HN 0.443 nan 8.370 nan 0.000 0.460 439 E N 0.188 120.361 120.200 -0.046 0.000 2.114 439 E HA -0.225 4.125 4.350 0.000 0.000 0.199 439 E C 2.077 178.646 176.600 -0.053 0.000 1.008 439 E CA 0.683 57.059 56.400 -0.042 0.000 0.810 439 E CB -0.241 29.439 29.700 -0.034 0.000 0.739 439 E HN 0.229 nan 8.360 nan 0.000 0.456 440 L N 2.264 123.454 121.223 -0.056 0.000 1.994 440 L HA -0.154 4.186 4.340 0.000 0.000 0.208 440 L C 1.668 178.484 176.870 -0.091 0.000 1.071 440 L CA 1.796 56.591 54.840 -0.075 0.000 0.745 440 L CB -0.725 41.313 42.059 -0.035 0.000 0.892 440 L HN 0.002 nan 8.230 nan 0.000 0.431 441 N N -0.362 118.305 118.700 -0.056 0.000 2.149 441 N HA -0.255 4.485 4.740 0.000 0.000 0.188 441 N C 1.767 177.248 175.510 -0.049 0.000 1.019 441 N CA 1.564 54.590 53.050 -0.040 0.000 0.857 441 N CB -0.347 38.128 38.487 -0.019 0.000 0.997 441 N HN 0.622 nan 8.380 nan 0.000 0.426 442 Q N 0.951 120.722 119.800 -0.048 0.000 1.993 442 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 442 Q C 1.998 177.966 176.000 -0.053 0.000 0.984 442 Q CA 1.764 57.542 55.803 -0.042 0.000 0.837 442 Q CB -0.152 28.564 28.738 -0.036 0.000 0.902 442 Q HN 0.331 nan 8.270 nan 0.000 0.423 443 A N 0.629 123.408 122.820 -0.068 0.000 1.986 443 A HA -0.198 4.122 4.320 0.000 0.000 0.220 443 A C 1.966 179.487 177.584 -0.105 0.000 1.171 443 A CA 1.285 53.273 52.037 -0.081 0.000 0.640 443 A CB -0.631 18.312 19.000 -0.094 0.000 0.811 443 A HN 0.458 nan 8.150 nan 0.000 0.451 444 L N -0.466 120.678 121.223 -0.132 0.000 2.056 444 L HA -0.094 4.246 4.340 0.000 0.000 0.207 444 L C 2.595 179.424 176.870 -0.067 0.000 1.078 444 L CA 1.517 56.268 54.840 -0.147 0.000 0.749 444 L CB -0.706 41.252 42.059 -0.168 0.000 0.901 444 L HN 0.221 nan 8.230 nan 0.000 0.433 445 V N -0.648 119.240 119.914 -0.044 0.000 2.295 445 V HA -0.289 3.831 4.120 0.000 0.000 0.246 445 V C 2.385 178.467 176.094 -0.020 0.000 1.049 445 V CA 1.750 64.038 62.300 -0.020 0.000 1.024 445 V CB -0.611 31.203 31.823 -0.015 0.000 0.648 445 V HN 0.458 nan 8.190 nan 0.000 0.447 446 E N 0.484 120.668 120.200 -0.028 0.000 2.110 446 E HA -0.170 4.180 4.350 0.000 0.000 0.193 446 E C 2.295 178.882 176.600 -0.022 0.000 0.988 446 E CA 1.264 57.651 56.400 -0.023 0.000 0.804 446 E CB -0.401 29.283 29.700 -0.027 0.000 0.745 446 E HN 0.597 nan 8.360 nan 0.000 0.458 447 A N 1.790 124.590 122.820 -0.033 0.000 2.019 447 A HA -0.188 4.132 4.320 0.000 0.000 0.219 447 A C 1.159 178.740 177.584 -0.005 0.000 1.164 447 A CA 0.507 52.528 52.037 -0.026 0.000 0.644 447 A CB -0.528 18.441 19.000 -0.051 0.000 0.805 447 A HN 0.147 nan 8.150 nan 0.000 0.449 448 K N -0.500 119.899 120.400 -0.002 0.000 2.441 448 K HA -0.056 4.264 4.320 0.000 0.000 0.256 448 K C 1.082 177.692 176.600 0.017 0.000 1.051 448 K CA 0.955 57.250 56.287 0.013 0.000 1.154 448 K CB -0.610 31.895 32.500 0.010 0.000 0.768 448 K HN 1.156 nan 8.250 nan 0.000 0.482 449 G N 3.052 111.870 108.800 0.029 0.000 2.241 449 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 449 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 449 G C -0.377 174.540 174.900 0.029 0.000 0.998 449 G CA 0.607 45.723 45.100 0.027 0.000 0.621 449 G HN 0.605 nan 8.290 nan 0.000 0.519 450 K N 1.371 121.790 120.400 0.032 0.000 2.281 450 K HA 0.596 4.916 4.320 0.000 0.000 0.242 450 K C -2.727 173.909 176.600 0.061 0.000 0.971 450 K CA -2.037 54.272 56.287 0.035 0.000 0.834 450 K CB 2.651 35.163 32.500 0.021 0.000 1.181 450 K HN 0.041 nan 8.250 nan 0.000 0.435 451 P HA 0.111 nan 4.420 nan 0.000 0.281 451 P C -0.771 176.608 177.300 0.133 0.000 1.252 451 P CA -0.329 62.844 63.100 0.122 0.000 0.778 451 P CB 0.960 32.724 31.700 0.106 0.000 0.895 452 V N 4.915 124.942 119.914 0.189 0.000 2.581 452 V HA 0.534 4.654 4.120 0.000 0.000 0.303 452 V C 0.341 176.570 176.094 0.225 0.000 1.041 452 V CA -0.724 61.655 62.300 0.132 0.000 0.907 452 V CB 1.903 33.700 31.823 -0.044 0.000 0.994 452 V HN 0.619 nan 8.190 nan 0.000 0.442 453 M N 4.938 124.595 119.600 0.095 0.000 2.326 453 M HA 0.669 5.149 4.480 0.000 0.000 0.306 453 M C -2.248 174.041 176.300 -0.019 0.000 1.054 453 M CA -0.814 54.465 55.300 -0.034 0.000 0.922 453 M CB 1.852 34.419 32.600 -0.055 0.000 1.632 453 M HN 0.603 nan 8.290 nan 0.000 0.436 454 L N 4.716 125.921 121.223 -0.032 0.000 2.333 454 L HA 0.551 4.891 4.340 0.000 0.000 0.280 454 L C -1.469 175.352 176.870 -0.081 0.000 1.004 454 L CA 0.169 55.001 54.840 -0.012 0.000 0.820 454 L CB 1.712 43.834 42.059 0.105 0.000 1.247 454 L HN 0.756 nan 8.230 nan 0.000 0.416 455 D N 4.660 124.976 120.400 -0.140 0.000 2.349 455 D HA 0.364 5.004 4.640 0.000 0.000 0.232 455 D C -1.183 175.023 176.300 -0.156 0.000 1.071 455 D CA -0.400 53.501 54.000 -0.164 0.000 0.832 455 D CB 0.832 41.463 40.800 -0.282 0.000 1.086 455 D HN 0.341 nan 8.370 nan 0.000 0.504 456 L N 4.629 125.787 121.223 -0.108 0.000 2.260 456 L HA 0.338 4.678 4.340 0.000 0.000 0.289 456 L C -0.625 176.191 176.870 -0.090 0.000 1.057 456 L CA -0.584 54.206 54.840 -0.084 0.000 0.811 456 L CB -0.119 41.901 42.059 -0.066 0.000 1.184 456 L HN 0.555 nan 8.230 nan 0.000 0.429 457 Y N 2.696 122.861 120.300 -0.225 0.000 2.570 457 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 457 Y C -0.815 174.889 175.900 -0.327 0.000 1.014 457 Y CA -0.998 56.944 58.100 -0.263 0.000 1.063 457 Y CB 2.164 40.483 38.460 -0.235 0.000 1.272 457 Y HN 0.619 nan 8.280 nan 0.000 0.477 458 A N 3.835 125.883 122.820 -1.286 0.000 2.488 458 A HA 0.338 4.658 4.320 0.000 0.000 0.298 458 A C -0.361 176.414 177.584 -1.349 0.000 1.044 458 A CA -0.573 50.735 52.037 -1.216 0.000 0.693 458 A CB 0.992 18.955 19.000 -1.729 0.000 1.272 458 A HN 0.854 nan 8.150 nan 0.000 0.402 459 D N 1.611 121.595 120.400 -0.693 0.000 2.117 459 D HA -0.150 4.490 4.640 0.000 0.000 0.197 459 D C 1.582 177.722 176.300 -0.265 0.000 0.987 459 D CA 1.983 55.806 54.000 -0.295 0.000 0.829 459 D CB 0.016 40.819 40.800 0.006 0.000 0.961 459 D HN 0.885 nan 8.370 nan 0.000 0.460 460 W N 0.895 122.127 121.300 -0.113 0.000 2.465 460 W HA 0.036 4.696 4.660 0.000 0.000 0.268 460 W C 0.902 177.354 176.519 -0.113 0.000 1.242 460 W CA -0.391 56.901 57.345 -0.088 0.000 1.248 460 W CB -1.414 28.007 29.460 -0.065 0.000 1.118 460 W HN -0.068 nan 8.180 nan 0.000 0.587 461 C N 3.391 122.483 119.300 -0.347 0.000 2.416 461 C HA 0.267 4.727 4.460 0.000 0.000 0.355 461 C C 2.101 176.971 174.990 -0.199 0.000 1.211 461 C CA -0.363 58.506 59.018 -0.248 0.000 1.699 461 C CB -0.512 26.896 27.740 -0.553 0.000 2.310 461 C HN 0.178 nan 8.230 nan 0.000 0.539 462 V N 6.041 125.915 119.914 -0.065 0.000 2.287 462 V HA -0.236 3.884 4.120 0.000 0.000 0.248 462 V C 2.580 178.617 176.094 -0.095 0.000 1.053 462 V CA 2.698 64.958 62.300 -0.066 0.000 1.027 462 V CB -0.970 30.835 31.823 -0.030 0.000 0.646 462 V HN 1.019 nan 8.190 nan 0.000 0.447 463 A N -1.313 121.467 122.820 -0.067 0.000 1.972 463 A HA -0.233 4.087 4.320 0.000 0.000 0.219 463 A C 2.519 180.122 177.584 0.031 0.000 1.169 463 A CA 2.171 54.197 52.037 -0.019 0.000 0.635 463 A CB -0.692 18.353 19.000 0.076 0.000 0.810 463 A HN 0.482 nan 8.150 nan 0.000 0.446 464 S N -0.825 114.808 115.700 -0.111 0.000 2.383 464 S HA -0.137 4.333 4.470 0.000 0.000 0.227 464 S C 2.020 176.615 174.600 -0.009 0.000 1.026 464 S CA 1.725 59.812 58.200 -0.188 0.000 0.981 464 S CB -0.227 62.582 63.200 -0.653 0.000 0.818 464 S HN 0.629 nan 8.310 nan 0.000 0.472 465 K N 0.586 120.948 120.400 -0.063 0.000 2.062 465 K HA -0.023 4.297 4.320 0.000 0.000 0.205 465 K C 2.147 178.718 176.600 -0.049 0.000 1.051 465 K CA 1.431 57.735 56.287 0.029 0.000 0.941 465 K CB -0.112 32.365 32.500 -0.038 0.000 0.719 465 K HN 0.459 nan 8.250 nan 0.000 0.440 466 E N 0.012 120.137 120.200 -0.124 0.000 2.118 466 E HA -0.205 4.145 4.350 0.000 0.000 0.195 466 E C 1.816 178.394 176.600 -0.038 0.000 0.992 466 E CA 1.024 57.264 56.400 -0.267 0.000 0.804 466 E CB -0.155 29.142 29.700 -0.671 0.000 0.741 466 E HN 0.195 nan 8.360 nan 0.000 0.458 467 F N 1.644 121.627 119.950 0.055 0.000 2.134 467 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 467 F C 2.409 178.030 175.800 -0.299 0.000 1.097 467 F CA 1.582 59.589 58.000 0.010 0.000 1.264 467 F CB 0.067 38.904 39.000 -0.273 0.000 1.001 467 F HN -0.096 nan 8.300 nan 0.000 0.479 468 E N 0.324 120.552 120.200 0.046 0.000 2.047 468 E HA -0.222 4.128 4.350 0.000 0.000 0.191 468 E C 2.203 178.776 176.600 -0.046 0.000 0.987 468 E CA 1.472 57.911 56.400 0.065 0.000 0.799 468 E CB -0.235 29.524 29.700 0.097 0.000 0.752 468 E HN 0.280 nan 8.360 nan 0.000 0.449 469 K N -1.237 119.044 120.400 -0.199 0.000 2.097 469 K HA -0.131 4.189 4.320 0.000 0.000 0.205 469 K C 0.976 177.312 176.600 -0.440 0.000 1.050 469 K CA 1.269 57.299 56.287 -0.429 0.000 0.938 469 K CB 0.002 32.048 32.500 -0.757 0.000 0.718 469 K HN 0.211 nan 8.250 nan 0.000 0.442 470 Y N -1.044 119.250 120.300 -0.010 0.000 2.445 470 Y HA 0.203 4.753 4.550 0.000 0.000 0.247 470 Y C 1.698 177.591 175.900 -0.012 0.000 1.129 470 Y CA 0.045 58.152 58.100 0.011 0.000 1.251 470 Y CB 0.863 39.350 38.460 0.045 0.000 1.176 470 Y HN -0.001 nan 8.280 nan 0.000 0.522 471 T N -1.376 113.186 114.554 0.014 0.000 3.182 471 T HA 0.073 4.423 4.350 0.000 0.000 0.244 471 T C 1.094 175.883 174.700 0.148 0.000 0.981 471 T CA 0.183 62.216 62.100 -0.112 0.000 1.182 471 T CB -0.273 68.150 68.868 -0.741 0.000 1.043 471 T HN -0.087 nan 8.240 nan 0.000 0.424 472 F N 3.170 123.187 119.950 0.113 0.000 2.583 472 F HA 0.047 4.574 4.527 0.000 0.000 0.297 472 F C 2.540 178.386 175.800 0.078 0.000 1.131 472 F CA 0.264 58.368 58.000 0.173 0.000 1.467 472 F CB -1.028 38.129 39.000 0.261 0.000 1.097 472 F HN 0.240 nan 8.300 nan 0.000 0.586 473 S N -2.217 113.609 115.700 0.211 0.000 2.503 473 S HA -0.027 4.443 4.470 0.000 0.000 0.217 473 S C 0.750 175.415 174.600 0.109 0.000 0.999 473 S CA -0.309 57.949 58.200 0.097 0.000 0.914 473 S CB -0.251 62.963 63.200 0.023 0.000 0.782 473 S HN 0.293 nan 8.310 nan 0.000 0.520 474 D N 3.809 124.291 120.400 0.137 0.000 2.458 474 D HA 0.073 4.713 4.640 0.000 0.000 0.243 474 D C -1.107 175.262 176.300 0.115 0.000 1.146 474 D CA -1.339 52.734 54.000 0.122 0.000 0.877 474 D CB 1.509 42.386 40.800 0.130 0.000 1.176 474 D HN 0.081 nan 8.370 nan 0.000 0.461 475 P HA -0.233 nan 4.420 nan 0.000 0.213 475 P C 1.222 178.566 177.300 0.074 0.000 1.170 475 P CA 1.511 64.653 63.100 0.071 0.000 0.902 475 P CB 0.283 32.017 31.700 0.056 0.000 0.789 476 Q N -0.266 119.579 119.800 0.076 0.000 2.014 476 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 476 Q C 2.461 178.520 176.000 0.098 0.000 0.993 476 Q CA 1.738 57.585 55.803 0.073 0.000 0.850 476 Q CB -1.143 27.635 28.738 0.068 0.000 0.916 476 Q HN 0.074 nan 8.270 nan 0.000 0.417 477 V N 1.620 121.624 119.914 0.151 0.000 2.317 477 V HA -0.337 3.783 4.120 0.000 0.000 0.251 477 V C 2.276 178.483 176.094 0.188 0.000 1.065 477 V CA 2.229 64.669 62.300 0.233 0.000 1.049 477 V CB -0.760 31.291 31.823 0.380 0.000 0.651 477 V HN 0.423 nan 8.190 nan 0.000 0.450 478 Q N -0.442 119.442 119.800 0.140 0.000 2.167 478 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 478 Q C 2.328 178.357 176.000 0.048 0.000 0.970 478 Q CA 1.351 57.201 55.803 0.078 0.000 0.855 478 Q CB -0.213 28.559 28.738 0.056 0.000 0.911 478 Q HN 0.658 nan 8.270 nan 0.000 0.438 479 K N 0.762 121.193 120.400 0.052 0.000 2.025 479 K HA -0.069 4.251 4.320 0.000 0.000 0.207 479 K C 2.156 178.773 176.600 0.028 0.000 1.049 479 K CA 1.150 57.456 56.287 0.032 0.000 0.933 479 K CB -0.206 32.313 32.500 0.031 0.000 0.714 479 K HN 0.104 nan 8.250 nan 0.000 0.438 480 A N 1.263 124.107 122.820 0.040 0.000 2.019 480 A HA -0.104 4.216 4.320 0.000 0.000 0.219 480 A C 1.903 179.506 177.584 0.031 0.000 1.164 480 A CA 1.262 53.315 52.037 0.026 0.000 0.644 480 A CB -0.506 18.507 19.000 0.020 0.000 0.805 480 A HN 0.190 nan 8.150 nan 0.000 0.449 481 L N -1.034 120.219 121.223 0.049 0.000 2.592 481 L HA 0.120 4.460 4.340 0.000 0.000 0.227 481 L C 2.609 179.483 176.870 0.007 0.000 1.127 481 L CA 0.308 55.174 54.840 0.043 0.000 0.884 481 L CB -0.285 41.804 42.059 0.051 0.000 1.065 481 L HN 0.387 nan 8.230 nan 0.000 0.457 482 A N 0.069 122.891 122.820 0.004 0.000 1.948 482 A HA -0.232 4.088 4.320 0.000 0.000 0.220 482 A C 1.664 179.243 177.584 -0.008 0.000 1.177 482 A CA 1.881 53.914 52.037 -0.008 0.000 0.636 482 A CB -0.244 18.755 19.000 -0.002 0.000 0.815 482 A HN 0.381 nan 8.150 nan 0.000 0.449 483 D N -0.719 119.682 120.400 0.002 0.000 2.424 483 D HA 0.122 4.762 4.640 0.000 0.000 0.220 483 D C -0.436 175.873 176.300 0.015 0.000 1.150 483 D CA 0.249 54.251 54.000 0.004 0.000 0.831 483 D CB 0.357 41.160 40.800 0.005 0.000 0.981 483 D HN 0.249 nan 8.370 nan 0.000 0.500 484 T N 0.504 115.069 114.554 0.019 0.000 2.859 484 T HA 0.287 4.637 4.350 0.000 0.000 0.281 484 T C 0.417 175.125 174.700 0.013 0.000 1.005 484 T CA -0.491 61.633 62.100 0.040 0.000 1.025 484 T CB 2.822 71.738 68.868 0.080 0.000 0.977 484 T HN -0.264 nan 8.240 nan 0.000 0.458 485 V N 4.576 124.501 119.914 0.018 0.000 2.508 485 V HA 0.227 4.347 4.120 0.000 0.000 0.281 485 V C 0.096 176.191 176.094 0.001 0.000 1.041 485 V CA -0.332 61.964 62.300 -0.006 0.000 1.016 485 V CB 0.156 31.969 31.823 -0.017 0.000 0.984 485 V HN 0.647 nan 8.190 nan 0.000 0.478 486 L N 6.939 128.155 121.223 -0.012 0.000 2.264 486 L HA 0.537 4.877 4.340 0.000 0.000 0.287 486 L C -0.394 176.570 176.870 0.157 0.000 1.039 486 L CA -0.144 54.725 54.840 0.049 0.000 0.829 486 L CB 0.652 42.622 42.059 -0.148 0.000 1.211 486 L HN 0.425 nan 8.230 nan 0.000 0.427 487 L N 3.500 124.804 121.223 0.135 0.000 2.334 487 L HA 0.638 4.978 4.340 0.000 0.000 0.272 487 L C -0.387 176.488 176.870 0.009 0.000 1.020 487 L CA -0.571 54.308 54.840 0.064 0.000 0.812 487 L CB 2.005 44.036 42.059 -0.046 0.000 1.264 487 L HN 0.606 nan 8.230 nan 0.000 0.439 488 Q N 1.471 121.223 119.800 -0.080 0.000 2.281 488 Q HA 0.632 4.972 4.340 0.000 0.000 0.263 488 Q C -1.822 174.088 176.000 -0.149 0.000 0.989 488 Q CA -0.572 55.072 55.803 -0.265 0.000 0.852 488 Q CB 2.566 30.915 28.738 -0.648 0.000 1.337 488 Q HN 0.794 nan 8.270 nan 0.000 0.418 489 A N 3.600 126.349 122.820 -0.118 0.000 2.271 489 A HA 0.466 4.786 4.320 0.000 0.000 0.317 489 A C -0.811 176.751 177.584 -0.037 0.000 1.245 489 A CA -0.625 51.378 52.037 -0.057 0.000 0.857 489 A CB 0.666 19.649 19.000 -0.029 0.000 1.175 489 A HN 0.758 nan 8.150 nan 0.000 0.512 490 N N 2.094 120.787 118.700 -0.013 0.000 2.469 490 N HA 0.301 5.041 4.740 0.000 0.000 0.239 490 N C 0.316 175.845 175.510 0.030 0.000 1.053 490 N CA -0.228 52.846 53.050 0.040 0.000 0.937 490 N CB 0.979 39.488 38.487 0.038 0.000 1.163 490 N HN 0.531 nan 8.380 nan 0.000 0.509 491 V N 1.377 121.295 119.914 0.005 0.000 3.252 491 V HA 0.125 4.245 4.120 0.000 0.000 0.350 491 V C 1.702 177.842 176.094 0.078 0.000 1.329 491 V CA 0.388 62.707 62.300 0.032 0.000 1.258 491 V CB -0.912 30.928 31.823 0.030 0.000 1.208 491 V HN 0.714 nan 8.190 nan 0.000 0.462 492 T N -1.240 113.340 114.554 0.042 0.000 2.759 492 T HA -0.158 4.192 4.350 0.000 0.000 0.269 492 T C 1.868 176.766 174.700 0.330 0.000 1.042 492 T CA 1.969 64.150 62.100 0.135 0.000 1.140 492 T CB -0.416 68.480 68.868 0.046 0.000 0.864 492 T HN 0.888 nan 8.240 nan 0.000 0.455 493 A N 1.733 124.664 122.820 0.185 0.000 2.066 493 A HA 0.086 4.406 4.320 0.000 0.000 0.218 493 A C 1.427 179.093 177.584 0.137 0.000 1.157 493 A CA 1.068 53.192 52.037 0.145 0.000 0.670 493 A CB -1.174 17.878 19.000 0.088 0.000 0.804 493 A HN 0.846 nan 8.150 nan 0.000 0.453 494 N N 0.065 118.866 118.700 0.167 0.000 2.727 494 N HA -0.233 4.507 4.740 0.000 0.000 0.249 494 N C -0.660 174.893 175.510 0.072 0.000 1.048 494 N CA 0.477 53.608 53.050 0.134 0.000 0.714 494 N CB -0.920 37.642 38.487 0.127 0.000 0.959 494 N HN 0.788 nan 8.380 nan 0.000 0.544 495 D N -0.864 119.573 120.400 0.062 0.000 2.440 495 D HA 0.506 5.146 4.640 0.000 0.000 0.269 495 D C 1.454 177.775 176.300 0.034 0.000 1.249 495 D CA 0.016 54.040 54.000 0.040 0.000 1.055 495 D CB 0.050 40.871 40.800 0.035 0.000 1.104 495 D HN 0.096 nan 8.370 nan 0.000 0.561 496 A N -0.721 122.114 122.820 0.024 0.000 1.851 496 A HA -0.290 4.030 4.320 0.000 0.000 0.216 496 A C 2.129 179.726 177.584 0.022 0.000 1.195 496 A CA 2.106 54.155 52.037 0.020 0.000 0.622 496 A CB -1.275 17.733 19.000 0.014 0.000 0.831 496 A HN 0.671 nan 8.150 nan 0.000 0.444 497 Q N -0.530 119.282 119.800 0.019 0.000 2.077 497 Q HA -0.235 4.106 4.340 0.000 0.000 0.206 497 Q C 1.747 177.761 176.000 0.025 0.000 0.989 497 Q CA 1.646 57.458 55.803 0.015 0.000 0.853 497 Q CB -0.357 28.387 28.738 0.011 0.000 0.907 497 Q HN 0.641 nan 8.270 nan 0.000 0.418 498 D N 0.026 120.446 120.400 0.035 0.000 2.088 498 D HA -0.154 4.486 4.640 0.000 0.000 0.191 498 D C 2.037 178.368 176.300 0.051 0.000 0.992 498 D CA 1.357 55.385 54.000 0.047 0.000 0.831 498 D CB -0.499 40.339 40.800 0.064 0.000 0.973 498 D HN 0.055 nan 8.370 nan 0.000 0.447 499 V N 1.532 121.477 119.914 0.051 0.000 2.453 499 V HA -0.273 3.847 4.120 0.000 0.000 0.252 499 V C 2.465 178.589 176.094 0.050 0.000 1.068 499 V CA 1.823 64.153 62.300 0.050 0.000 1.070 499 V CB -0.954 30.893 31.823 0.040 0.000 0.664 499 V HN 0.204 nan 8.190 nan 0.000 0.461 500 A N 0.082 122.928 122.820 0.043 0.000 1.858 500 A HA -0.189 4.131 4.320 0.000 0.000 0.216 500 A C 2.178 179.805 177.584 0.071 0.000 1.190 500 A CA 2.090 54.154 52.037 0.046 0.000 0.617 500 A CB -0.637 18.376 19.000 0.022 0.000 0.827 500 A HN 0.445 nan 8.150 nan 0.000 0.443 501 L N -0.457 120.802 121.223 0.059 0.000 1.990 501 L HA -0.184 4.156 4.340 0.000 0.000 0.213 501 L C 2.300 179.238 176.870 0.114 0.000 1.072 501 L CA 2.006 56.896 54.840 0.084 0.000 0.755 501 L CB -0.662 41.429 42.059 0.053 0.000 0.889 501 L HN 0.325 nan 8.230 nan 0.000 0.432 502 L N -0.112 121.159 121.223 0.080 0.000 2.042 502 L HA -0.265 4.075 4.340 0.000 0.000 0.210 502 L C 2.625 179.537 176.870 0.071 0.000 1.076 502 L CA 2.236 57.118 54.840 0.070 0.000 0.749 502 L CB -0.903 41.192 42.059 0.060 0.000 0.893 502 L HN 0.365 nan 8.230 nan 0.000 0.432 503 K N -1.196 119.251 120.400 0.078 0.000 2.097 503 K HA -0.259 4.061 4.320 0.000 0.000 0.205 503 K C 2.300 178.950 176.600 0.084 0.000 1.050 503 K CA 1.515 57.843 56.287 0.068 0.000 0.938 503 K CB -0.149 32.390 32.500 0.065 0.000 0.718 503 K HN 0.371 nan 8.250 nan 0.000 0.442 504 H N 0.459 119.543 119.070 0.024 0.000 2.387 504 H HA -0.013 4.543 4.556 0.000 0.000 0.299 504 H C 1.522 176.868 175.328 0.029 0.000 1.090 504 H CA 1.747 57.811 56.048 0.026 0.000 1.332 504 H CB 0.036 29.816 29.762 0.030 0.000 1.386 504 H HN 0.164 nan 8.280 nan 0.000 0.516 505 L N -0.151 121.085 121.223 0.023 0.000 2.591 505 L HA 0.083 4.423 4.340 0.000 0.000 0.228 505 L C 0.014 176.859 176.870 -0.041 0.000 1.133 505 L CA 0.361 55.183 54.840 -0.031 0.000 0.880 505 L CB -0.353 41.746 42.059 0.066 0.000 1.033 505 L HN 0.372 nan 8.230 nan 0.000 0.450 506 N N -0.292 118.393 118.700 -0.026 0.000 2.714 506 N HA -0.149 4.591 4.740 0.000 0.000 0.253 506 N C -0.754 174.756 175.510 -0.001 0.000 1.024 506 N CA -0.110 52.930 53.050 -0.016 0.000 0.726 506 N CB -0.922 37.543 38.487 -0.037 0.000 0.908 506 N HN 0.013 nan 8.380 nan 0.000 0.542 507 V N 1.118 121.041 119.914 0.015 0.000 2.427 507 V HA 0.211 4.331 4.120 0.000 0.000 0.286 507 V C 1.390 177.499 176.094 0.025 0.000 1.034 507 V CA -0.565 61.746 62.300 0.018 0.000 0.893 507 V CB 1.744 33.580 31.823 0.022 0.000 0.982 507 V HN 0.300 nan 8.190 nan 0.000 0.452 508 L N 3.299 124.537 121.223 0.025 0.000 2.354 508 L HA 0.450 4.790 4.340 0.000 0.000 0.212 508 L C 1.092 177.988 176.870 0.044 0.000 1.091 508 L CA 0.966 55.825 54.840 0.031 0.000 0.828 508 L CB 0.185 42.259 42.059 0.026 0.000 0.973 508 L HN 0.851 nan 8.230 nan 0.000 0.461 509 G N -0.676 108.147 108.800 0.040 0.000 2.489 509 G HA2 0.549 4.509 3.960 0.000 0.000 0.305 509 G HA3 0.549 4.509 3.960 0.000 0.000 0.305 509 G C -1.867 173.041 174.900 0.013 0.000 1.311 509 G CA -0.626 44.507 45.100 0.055 0.000 0.813 509 G HN -0.124 nan 8.290 nan 0.000 0.480 510 L N 0.944 122.163 121.223 -0.008 0.000 2.354 510 L HA 0.612 4.952 4.340 0.000 0.000 0.264 510 L C -2.147 174.679 176.870 -0.074 0.000 1.008 510 L CA -1.954 52.828 54.840 -0.097 0.000 0.819 510 L CB 2.784 44.701 42.059 -0.236 0.000 1.339 510 L HN 0.402 nan 8.230 nan 0.000 0.420 511 P HA 0.279 nan 4.420 nan 0.000 0.278 511 P C -1.025 176.187 177.300 -0.145 0.000 1.238 511 P CA -0.208 62.791 63.100 -0.169 0.000 0.794 511 P CB 1.589 33.159 31.700 -0.217 0.000 0.955 512 T N 2.877 117.336 114.554 -0.160 0.000 2.916 512 T HA 0.558 4.908 4.350 0.000 0.000 0.298 512 T C -0.247 174.387 174.700 -0.111 0.000 1.031 512 T CA -0.349 61.693 62.100 -0.096 0.000 0.993 512 T CB 0.680 69.524 68.868 -0.040 0.000 1.045 512 T HN 0.245 nan 8.240 nan 0.000 0.454 513 I N 3.696 124.234 120.570 -0.054 0.000 2.466 513 I HA 0.438 4.608 4.170 0.000 0.000 0.289 513 I C -1.174 174.913 176.117 -0.051 0.000 1.026 513 I CA -0.976 60.292 61.300 -0.054 0.000 1.078 513 I CB 1.689 39.719 38.000 0.049 0.000 1.249 513 I HN 0.251 nan 8.210 nan 0.000 0.429 514 L N 6.131 127.246 121.223 -0.178 0.000 2.344 514 L HA 0.581 4.921 4.340 0.000 0.000 0.272 514 L C -0.841 175.758 176.870 -0.452 0.000 1.035 514 L CA -0.188 54.560 54.840 -0.153 0.000 0.807 514 L CB 1.068 43.102 42.059 -0.042 0.000 1.237 514 L HN 0.271 nan 8.230 nan 0.000 0.442 515 F N 1.638 121.601 119.950 0.021 0.000 2.547 515 F HA 0.589 5.116 4.527 0.000 0.000 0.316 515 F C -0.576 175.202 175.800 -0.036 0.000 1.121 515 F CA -0.503 57.572 58.000 0.124 0.000 0.911 515 F CB 1.394 40.461 39.000 0.112 0.000 1.179 515 F HN 0.078 nan 8.300 nan 0.000 0.443 516 F N 1.082 121.180 119.950 0.246 0.000 2.492 516 F HA 0.446 4.973 4.527 0.000 0.000 0.327 516 F C 0.186 176.123 175.800 0.229 0.000 1.079 516 F CA -1.324 56.805 58.000 0.215 0.000 0.967 516 F CB 1.153 40.222 39.000 0.114 0.000 1.169 516 F HN 0.451 nan 8.300 nan 0.000 0.472 517 D N -0.006 120.651 120.400 0.428 0.000 2.478 517 D HA 0.322 4.962 4.640 0.000 0.000 0.269 517 D C 1.463 177.888 176.300 0.208 0.000 1.232 517 D CA -0.450 53.714 54.000 0.273 0.000 1.059 517 D CB 0.177 41.153 40.800 0.293 0.000 1.104 517 D HN 0.594 nan 8.370 nan 0.000 0.566 518 G N -1.115 107.764 108.800 0.132 0.000 2.450 518 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 518 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 518 G C 1.282 176.240 174.900 0.096 0.000 1.130 518 G CA 0.728 45.885 45.100 0.095 0.000 0.760 518 G HN 0.417 nan 8.290 nan 0.000 0.557 519 Q N -0.650 119.219 119.800 0.115 0.000 2.435 519 Q HA 0.300 4.640 4.340 0.000 0.000 0.207 519 Q C 1.739 177.807 176.000 0.114 0.000 0.956 519 Q CA 0.728 56.590 55.803 0.099 0.000 0.917 519 Q CB 0.084 28.880 28.738 0.096 0.000 0.997 519 Q HN 0.555 nan 8.270 nan 0.000 0.497 520 G N -0.251 108.650 108.800 0.167 0.000 2.140 520 G HA2 -0.189 3.771 3.960 0.000 0.000 0.211 520 G HA3 -0.189 3.771 3.960 0.000 0.000 0.211 520 G C -0.492 174.592 174.900 0.307 0.000 1.013 520 G CA -0.361 44.864 45.100 0.208 0.000 0.705 520 G HN 0.105 nan 8.290 nan 0.000 0.508 521 Q N 0.293 120.243 119.800 0.249 0.000 2.282 521 Q HA 0.475 4.815 4.340 0.000 0.000 0.260 521 Q C -0.027 175.927 176.000 -0.076 0.000 0.964 521 Q CA -0.610 55.242 55.803 0.082 0.000 0.880 521 Q CB 1.812 30.517 28.738 -0.055 0.000 1.286 521 Q HN 0.534 nan 8.270 nan 0.000 0.445 522 E N 2.280 122.277 120.200 -0.337 0.000 2.313 522 E HA 0.079 4.429 4.350 0.000 0.000 0.276 522 E C -0.796 175.517 176.600 -0.478 0.000 1.031 522 E CA -0.197 55.792 56.400 -0.686 0.000 0.857 522 E CB 0.561 29.765 29.700 -0.826 0.000 1.040 522 E HN 0.445 nan 8.360 nan 0.000 0.408 523 H N 5.725 124.689 119.070 -0.177 0.000 2.683 523 H HA 0.164 4.720 4.556 0.000 0.000 0.270 523 H C -1.802 173.506 175.328 -0.034 0.000 1.201 523 H CA -1.875 54.133 56.048 -0.067 0.000 1.277 523 H CB 1.215 30.961 29.762 -0.027 0.000 1.400 523 H HN 0.373 nan 8.280 nan 0.000 0.504 524 P HA -0.254 nan 4.420 nan 0.000 0.217 524 P C 1.323 178.667 177.300 0.073 0.000 1.162 524 P CA 1.581 64.692 63.100 0.018 0.000 0.901 524 P CB 0.435 32.124 31.700 -0.018 0.000 0.793 525 Q N -0.585 119.258 119.800 0.071 0.000 2.308 525 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 525 Q C 2.079 178.141 176.000 0.104 0.000 0.985 525 Q CA 1.886 57.732 55.803 0.072 0.000 0.881 525 Q CB -1.411 27.355 28.738 0.047 0.000 0.917 525 Q HN 0.270 nan 8.270 nan 0.000 0.443 526 A N 0.537 123.430 122.820 0.122 0.000 2.119 526 A HA -0.021 4.299 4.320 0.000 0.000 0.216 526 A C 0.700 178.516 177.584 0.387 0.000 1.152 526 A CA -0.006 52.108 52.037 0.128 0.000 0.708 526 A CB -0.094 18.927 19.000 0.034 0.000 0.805 526 A HN 0.165 nan 8.150 nan 0.000 0.460 527 R N -0.339 120.367 120.500 0.344 0.000 2.640 527 R HA 0.268 4.608 4.340 0.000 0.000 0.270 527 R C -0.981 175.478 176.300 0.265 0.000 1.024 527 R CA 0.094 56.404 56.100 0.351 0.000 1.085 527 R CB 0.464 30.867 30.300 0.171 0.000 0.963 527 R HN 0.112 nan 8.270 nan 0.000 0.426 528 V N 2.617 122.695 119.914 0.273 0.000 2.384 528 V HA 0.250 4.370 4.120 0.000 0.000 0.287 528 V C 0.069 176.211 176.094 0.080 0.000 1.020 528 V CA -0.631 61.752 62.300 0.138 0.000 0.850 528 V CB 1.712 33.684 31.823 0.250 0.000 0.987 528 V HN 0.922 nan 8.190 nan 0.000 0.436 529 T N 1.228 115.816 114.554 0.057 0.000 2.792 529 T HA 0.824 5.174 4.350 0.000 0.000 0.280 529 T C 0.165 174.899 174.700 0.057 0.000 0.990 529 T CA 0.033 62.157 62.100 0.039 0.000 0.960 529 T CB 1.349 70.240 68.868 0.039 0.000 0.939 529 T HN 1.790 nan 8.240 nan 0.000 0.439 530 G N 2.078 110.915 108.800 0.061 0.000 2.756 530 G HA2 0.041 4.001 3.960 0.000 0.000 0.678 530 G HA3 0.041 4.001 3.960 0.000 0.000 0.678 530 G C -0.734 174.305 174.900 0.231 0.000 1.349 530 G CA -0.776 44.397 45.100 0.121 0.000 0.847 530 G HN 1.047 nan 8.290 nan 0.000 0.548 531 F N 0.781 120.814 119.950 0.138 0.000 2.518 531 F HA 0.698 5.225 4.527 0.000 0.000 0.359 531 F C 0.732 176.572 175.800 0.068 0.000 1.118 531 F CA 0.284 58.387 58.000 0.172 0.000 1.287 531 F CB 0.887 39.913 39.000 0.043 0.000 1.132 531 F HN 0.660 nan 8.300 nan 0.000 0.587 532 M N 5.882 124.707 119.600 -1.291 0.000 2.324 532 M HA 0.262 4.742 4.480 0.000 0.000 0.288 532 M C -1.541 173.850 176.300 -1.515 0.000 1.097 532 M CA -0.860 53.860 55.300 -0.966 0.000 0.928 532 M CB 1.426 33.840 32.600 -0.310 0.000 1.648 532 M HN 0.721 nan 8.290 nan 0.000 0.460 533 D N 3.498 123.406 120.400 -0.820 0.000 2.360 533 D HA 0.402 5.042 4.640 0.000 0.000 0.242 533 D C 1.025 177.154 176.300 -0.286 0.000 1.184 533 D CA 0.042 53.746 54.000 -0.493 0.000 0.930 533 D CB 0.871 41.581 40.800 -0.151 0.000 1.161 533 D HN 0.650 nan 8.370 nan 0.000 0.447 534 A N 0.783 123.520 122.820 -0.138 0.000 1.873 534 A HA -0.331 3.989 4.320 0.000 0.000 0.218 534 A C 2.045 179.673 177.584 0.072 0.000 1.193 534 A CA 2.314 54.358 52.037 0.013 0.000 0.629 534 A CB -1.303 17.728 19.000 0.053 0.000 0.826 534 A HN 0.879 nan 8.150 nan 0.000 0.447 535 E N -0.900 119.319 120.200 0.032 0.000 2.049 535 E HA -0.216 4.134 4.350 0.000 0.000 0.198 535 E C 2.004 178.634 176.600 0.051 0.000 1.007 535 E CA 2.180 58.602 56.400 0.038 0.000 0.809 535 E CB -0.358 29.351 29.700 0.016 0.000 0.749 535 E HN 0.574 nan 8.360 nan 0.000 0.450 536 T N 0.284 114.860 114.554 0.036 0.000 2.708 536 T HA -0.164 4.186 4.350 0.000 0.000 0.266 536 T C 1.447 176.233 174.700 0.143 0.000 1.037 536 T CA 1.306 63.440 62.100 0.057 0.000 1.146 536 T CB -0.565 68.308 68.868 0.009 0.000 0.865 536 T HN 0.211 nan 8.240 nan 0.000 0.435 537 F N 2.783 122.722 119.950 -0.017 0.000 2.069 537 F HA -0.190 4.337 4.527 0.000 0.000 0.298 537 F C 2.752 178.640 175.800 0.147 0.000 1.113 537 F CA 1.529 59.581 58.000 0.086 0.000 1.214 537 F CB -0.870 38.173 39.000 0.073 0.000 0.978 537 F HN 0.230 nan 8.300 nan 0.000 0.474 538 S N 0.557 116.352 115.700 0.159 0.000 2.365 538 S HA -0.267 4.203 4.470 0.000 0.000 0.225 538 S C 2.306 176.895 174.600 -0.018 0.000 1.039 538 S CA 1.293 59.523 58.200 0.050 0.000 1.033 538 S CB -1.476 61.775 63.200 0.085 0.000 0.887 538 S HN 0.460 nan 8.310 nan 0.000 0.447 539 A N 2.015 124.844 122.820 0.014 0.000 1.865 539 A HA -0.165 4.155 4.320 0.000 0.000 0.217 539 A C 2.135 179.688 177.584 -0.051 0.000 1.191 539 A CA 2.074 54.105 52.037 -0.010 0.000 0.623 539 A CB -1.620 17.390 19.000 0.016 0.000 0.826 539 A HN 0.771 nan 8.150 nan 0.000 0.444 540 H N -0.175 118.816 119.070 -0.132 0.000 2.353 540 H HA -0.093 4.463 4.556 0.000 0.000 0.298 540 H C 1.770 176.894 175.328 -0.339 0.000 1.103 540 H CA 2.082 58.006 56.048 -0.207 0.000 1.293 540 H CB -0.227 29.433 29.762 -0.170 0.000 1.372 540 H HN 0.388 nan 8.280 nan 0.000 0.501 541 L N -0.364 120.668 121.223 -0.318 0.000 2.005 541 L HA -0.152 4.188 4.340 0.000 0.000 0.207 541 L C 2.797 179.512 176.870 -0.258 0.000 1.072 541 L CA 1.564 56.193 54.840 -0.353 0.000 0.744 541 L CB -0.462 41.437 42.059 -0.266 0.000 0.895 541 L HN 0.245 nan 8.230 nan 0.000 0.433 542 R N 0.369 120.764 120.500 -0.175 0.000 2.139 542 R HA -0.158 4.182 4.340 0.000 0.000 0.243 542 R C 0.266 176.471 176.300 -0.158 0.000 1.145 542 R CA 1.329 57.352 56.100 -0.129 0.000 0.976 542 R CB -0.131 30.119 30.300 -0.083 0.000 0.866 542 R HN 0.349 nan 8.270 nan 0.000 0.449 543 D N 0.280 120.550 120.400 -0.216 0.000 2.885 543 D HA 0.014 4.654 4.640 0.000 0.000 0.234 543 D C 0.479 176.618 176.300 -0.268 0.000 1.129 543 D CA 0.391 54.257 54.000 -0.224 0.000 0.991 543 D CB 0.395 41.051 40.800 -0.240 0.000 1.137 543 D HN 0.290 nan 8.370 nan 0.000 0.459 544 R N -0.004 120.366 120.500 -0.217 0.000 2.756 544 R HA 0.005 4.345 4.340 0.000 0.000 0.170 544 R C 0.436 176.652 176.300 -0.139 0.000 0.800 544 R CA -0.288 55.688 56.100 -0.207 0.000 1.052 544 R CB 0.133 30.303 30.300 -0.216 0.000 1.437 544 R HN 0.102 nan 8.270 nan 0.000 0.607 545 Q N 0.000 119.736 119.800 -0.107 0.000 2.315 545 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 545 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 545 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 545 Q HN 0.000 nan 8.270 nan 0.000 0.481